NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
8999 | 1n8c | 5730 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
&rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.150 , r2 = 5.039 , r3 = 6.817 , r4 = 7.706 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.906 , r2 = 3.528 , r3 = 4.774 , r4 = 5.396 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'HC25' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.112 , r2 = 4.993 , r3 = 6.755 , r4 = 7.636 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.594 , r2 = 3.149 , r3 = 4.261 , r4 = 4.816 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'HC21' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.908 , r2 = 4.746 , r3 = 6.420 , r4 = 7.258 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.541 , r2 = 2.892 , r3 = 3.796 , r4 = 4.347 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.603 , r2 = 3.161 , r3 = 4.277 , r4 = 4.835 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.543 , r2 = 3.088 , r3 = 4.177 , r4 = 4.722 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.744 , r2 = 4.546 , r3 = 6.150 , r4 = 6.952 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.340 , r2 = 4.055 , r3 = 5.487 , r4 = 6.202 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.078 , r2 = 2.523 , r3 = 3.413 , r4 = 3.858 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.701 , r2 = 3.279 , r3 = 4.437 , r4 = 5.015 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.540 , r2 = 1.870 , r3 = 2.530 , r4 = 2.860 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.567 , r2 = 4.332 , r3 = 5.860 , r4 = 6.625 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.992 , r2 = 2.418 , r3 = 3.272 , r4 = 3.698 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.546 , r2 = 3.091 , r3 = 4.183 , r4 = 4.728 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.636 , r2 = 3.200 , r3 = 4.330 , r4 = 4.895 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.421 , r2 = 2.940 , r3 = 3.978 , r4 = 4.497 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.143 , r2 = 2.603 , r3 = 3.521 , r4 = 3.981 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.763 , r2 = 4.570 , r3 = 6.182 , r4 = 6.989 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.714 , r2 = 3.295 , r3 = 4.459 , r4 = 5.040 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.090 , r2 = 3.753 , r3 = 5.077 , r4 = 5.740 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.115 , r2 = 2.569 , r3 = 3.475 , r4 = 3.929 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.741 , r2 = 2.114 , r3 = 2.860 , r4 = 3.233 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.704 , r2 = 3.284 , r3 = 4.442 , r4 = 5.022 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.022 , r2 = 2.456 , r3 = 3.322 , r4 = 3.756 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.656 , r2 = 5.654 , r3 = 7.650 , r4 = 8.648 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.938 , r2 = 4.267 , r3 = 5.000 , r4 = 5.456 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.497 , r2 = 3.032 , r3 = 4.102 , r4 = 4.637 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.912 , r2 = 3.521 , r3 = 4.441 , r4 = 5.050 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.201 , r2 = 3.500 , r3 = 4.500 , r4 = 5.000 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.415 , r2 = 2.932 , r3 = 3.968 , r4 = 4.485 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.356 , r2 = 4.075 , r3 = 5.513 , r4 = 6.232 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.029 , r2 = 2.463 , r3 = 3.333 , r4 = 3.767 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.775 , r2 = 2.156 , r3 = 2.916 , r4 = 3.297 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.342 , r2 = 4.058 , r3 = 5.490 , r4 = 6.206 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.907 , r2 = 2.315 , r3 = 3.132 , r4 = 3.541 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.455 , r2 = 1.767 , r3 = 2.391 , r4 = 2.703 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.723 , r2 = 2.093 , r3 = 2.831 , r4 = 3.201 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.731 , r2 = 3.316 , r3 = 4.486 , r4 = 5.071 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.400 , r2 = 2.914 , r3 = 3.942 , r4 = 4.456 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.692 , r2 = 2.054 , r3 = 2.780 , r4 = 3.142 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.817 , r2 = 3.327 , r3 = 4.349 , r4 = 4.759 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC44' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.749 , r2 = 2.124 , r3 = 2.874 , r4 = 3.249 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.624 , r2 = 3.187 , r3 = 4.311 , r4 = 4.874 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.437 , r2 = 2.959 , r3 = 4.303 , r4 = 4.525 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.880 , r2 = 3.498 , r3 = 4.732 , r4 = 5.349 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.468 , r2 = 2.997 , r3 = 4.055 , r4 = 4.584 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.074 , r2 = 3.733 , r3 = 5.051 , r4 = 5.710 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.527 , r2 = 1.855 , r3 = 2.509 , r4 = 2.837 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.402 , r2 = 2.916 , r3 = 3.946 , r4 = 4.460 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.125 , r2 = 2.581 , r3 = 3.491 , r4 = 3.947 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.339 , r2 = 2.561 , r3 = 4.007 , r4 = 4.529 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.865 , r2 = 4.694 , r3 = 6.350 , r4 = 7.179 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.652 , r2 = 3.221 , r3 = 4.357 , r4 = 4.926 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.252 , r2 = 2.734 , r3 = 3.700 , r4 = 4.182 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.516 , r2 = 3.055 , r3 = 4.133 , r4 = 4.672 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.068 , r2 = 3.726 , r3 = 5.040 , r4 = 5.698 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.428 , r2 = 4.162 , r3 = 5.632 , r4 = 6.366 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.573 , r2 = 3.125 , r3 = 4.227 , r4 = 4.779 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.041 , r2 = 2.479 , r3 = 3.353 , r4 = 3.791 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.647 , r2 = 2.000 , r3 = 2.706 , r4 = 3.059 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.911 , r2 = 2.320 , r3 = 3.140 , r4 = 3.549 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.925 , r2 = 3.551 , r3 = 4.805 , r4 = 5.431 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.780 , r2 = 2.162 , r3 = 2.924 , r4 = 3.306 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.013 , r2 = 3.658 , r3 = 4.949 , r4 = 5.595 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.280 , r2 = 2.768 , r3 = 3.746 , r4 = 4.234 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.806 , r2 = 3.407 , r3 = 4.610 , r4 = 5.211 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.003 , r2 = 4.860 , r3 = 6.576 , r4 = 7.433 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.639 , r2 = 3.204 , r3 = 4.335 , r4 = 4.901 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.770 , r2 = 2.149 , r3 = 2.907 , r4 = 3.286 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.072 , r2 = 3.730 , r3 = 5.047 , r4 = 5.705 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.146 , r2 = 3.820 , r3 = 5.168 , r4 = 5.842 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'HC25' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.100 , r2 = 3.764 , r3 = 5.092 , r4 = 5.756 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.721 , r2 = 2.090 , r3 = 2.828 , r4 = 3.197 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.804 , r2 = 3.404 , r3 = 4.606 , r4 = 5.207 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.722 , r2 = 3.306 , r3 = 4.472 , r4 = 5.056 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.132 , r2 = 3.804 , r3 = 5.146 , r4 = 5.817 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.658 , r2 = 3.227 , r3 = 4.366 , r4 = 4.936 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.481 , r2 = 3.012 , r3 = 4.076 , r4 = 4.607 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.842 , r2 = 3.451 , r3 = 4.669 , r4 = 5.278 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.909 , r2 = 3.533 , r3 = 4.779 , r4 = 5.403 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.365 , r2 = 2.871 , r3 = 3.885 , r4 = 4.391 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.548 , r2 = 3.094 , r3 = 4.186 , r4 = 4.732 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.492 , r2 = 1.812 , r3 = 2.452 , r4 = 2.772 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.792 , r2 = 3.390 , r3 = 4.586 , r4 = 5.184 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.086 , r2 = 2.533 , r3 = 3.427 , r4 = 3.874 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.882 , r2 = 4.713 , r3 = 6.377 , r4 = 7.208 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.073 , r2 = 2.518 , r3 = 3.406 , r4 = 3.851 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.307 , r2 = 2.802 , r3 = 4.490 , r4 = 4.785 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'HC25' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.636 , r2 = 3.201 , r3 = 5.031 , r4 = 5.496 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'HC21' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.378 , r2 = 2.887 , r3 = 3.907 , r4 = 4.416 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'HC21' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.697 , r2 = 2.061 , r3 = 2.789 , r4 = 3.152 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.105 , r2 = 3.771 , r3 = 5.101 , r4 = 5.767 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.607 , r2 = 1.951 , r3 = 2.639 , r4 = 2.984 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.664 , r2 = 3.235 , r3 = 4.377 , r4 = 4.948 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.711 , r2 = 2.078 , r3 = 2.812 , r4 = 3.178 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.250 , r2 = 3.500 , r3 = 4.400 , r4 = 4.678 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.782 , r2 = 3.378 , r3 = 4.570 , r4 = 5.166 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC44' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.912 , r2 = 2.321 , r3 = 3.141 , r4 = 3.550 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.570 , r2 = 3.121 , r3 = 4.223 , r4 = 4.774 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.551 , r2 = 3.098 , r3 = 4.192 , r4 = 4.739 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC44' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.321 , r2 = 2.819 , r3 = 5.013 , r4 = 5.311 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC44' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.246 , r2 = 2.727 , r3 = 5.013 , r4 = 5.311 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.202 , r2 = 2.674 , r3 = 3.618 , r4 = 4.089 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.234 , r2 = 2.712 , r3 = 3.670 , r4 = 4.148 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.260 , r2 = 2.744 , r3 = 3.712 , r4 = 4.196 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.226 , r2 = 3.918 , r3 = 5.300 , r4 = 5.992 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.022 , r2 = 3.669 , r3 = 4.965 , r4 = 5.612 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.027 , r2 = 3.675 , r3 = 4.973 , r4 = 5.621 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.413 , r2 = 4.145 , r3 = 5.607 , r4 = 6.339 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.661 , r2 = 3.231 , r3 = 4.371 , r4 = 4.941 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.259 , r2 = 3.958 , r3 = 5.354 , r4 = 6.053 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.968 , r2 = 3.604 , r3 = 4.876 , r4 = 5.512 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.666 , r2 = 2.023 , r3 = 2.737 , r4 = 3.094 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.869 , r2 = 3.483 , r3 = 4.713 , r4 = 5.327 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.279 , r2 = 2.768 , r3 = 3.744 , r4 = 4.233 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.649 , r2 = 3.216 , r3 = 4.352 , r4 = 4.919 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.898 , r2 = 3.519 , r3 = 4.761 , r4 = 5.382 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.949 , r2 = 4.796 , r3 = 6.488 , r4 = 7.335 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.382 , r2 = 5.321 , r3 = 7.199 , r4 = 8.138 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'HC53' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.314 , r2 = 2.809 , r3 = 4.401 , r4 = 4.797 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.786 , r2 = 4.597 , r3 = 6.220 , r4 = 7.031 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.352 , r2 = 4.070 , r3 = 5.506 , r4 = 6.224 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.503 , r2 = 3.540 , r3 = 5.000 , r4 = 5.449 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.102 , r2 = 3.767 , r3 = 5.097 , r4 = 5.762 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.282 , r2 = 2.772 , r3 = 3.750 , r4 = 4.239 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.985 , r2 = 3.624 , r3 = 4.904 , r4 = 5.543 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.472 , r2 = 4.216 , r3 = 6.204 , r4 = 6.448 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.269 , r2 = 2.755 , r3 = 3.727 , r4 = 4.213 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.938 , r2 = 2.354 , r3 = 3.184 , r4 = 3.600 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.561 , r2 = 4.324 , r3 = 5.850 , r4 = 6.613 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.481 , r2 = 3.012 , r3 = 4.076 , r4 = 4.607 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC21' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.517 , r2 = 3.057 , r3 = 4.135 , r4 = 4.675 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.228 , r2 = 3.919 , r3 = 5.803 , r4 = 6.394 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.560 , r2 = 3.108 , r3 = 4.206 , r4 = 4.754 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC40' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.544 , r2 = 4.304 , r3 = 5.822 , r4 = 6.582 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC40' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.537 , r2 = 3.081 , r3 = 5.169 , r4 = 5.412 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.639 , r2 = 4.418 , r3 = 5.978 , r4 = 6.757 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.342 , r2 = 2.844 , r3 = 3.848 , r4 = 4.350 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.533 , r2 = 3.076 , r3 = 4.162 , r4 = 4.705 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.223 , r2 = 2.700 , r3 = 3.652 , r4 = 4.129 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.956 , r2 = 4.804 , r3 = 6.500 , r4 = 7.348 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.687 , r2 = 3.263 , r3 = 4.415 , r4 = 4.991 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.577 , r2 = 4.344 , r3 = 5.877 , r4 = 6.643 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.480 , r2 = 3.012 , r3 = 5.074 , r4 = 5.506 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.482 , r2 = 4.228 , r3 = 5.720 , r4 = 6.466 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.777 , r2 = 3.372 , r3 = 4.562 , r4 = 5.157 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.910 , r2 = 2.320 , r3 = 3.138 , r4 = 3.548 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.112 , r2 = 2.564 , r3 = 3.470 , r4 = 3.922 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.607 , r2 = 1.952 , r3 = 2.640 , r4 = 2.985 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.664 , r2 = 3.235 , r3 = 4.377 , r4 = 4.948 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC25' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.332 , r2 = 4.046 , r3 = 6.074 , r4 = 6.488 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.046 , r2 = 4.914 , r3 = 6.648 , r4 = 7.515 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.752 , r2 = 3.341 , r3 = 4.521 , r4 = 5.110 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.655 , r2 = 4.438 , r3 = 6.004 , r4 = 6.787 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.509 , r2 = 3.046 , r3 = 4.122 , r4 = 4.659 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.628 , r2 = 3.191 , r3 = 4.317 , r4 = 4.880 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.340 , r2 = 2.842 , r3 = 3.844 , r4 = 4.346 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.259 , r2 = 3.958 , r3 = 5.354 , r4 = 6.053 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.588 , r2 = 3.142 , r3 = 4.252 , r4 = 4.806 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.357 , r2 = 4.076 , r3 = 5.515 , r4 = 6.234 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.716 , r2 = 2.083 , r3 = 2.819 , r4 = 3.186 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.707 , r2 = 2.073 , r3 = 2.805 , r4 = 3.171 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.369 , r2 = 2.876 , r3 = 3.892 , r4 = 4.399 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.565 , r2 = 3.115 , r3 = 4.215 , r4 = 4.764 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.653 , r2 = 2.008 , r3 = 2.716 , r4 = 3.071 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.980 , r2 = 2.405 , r3 = 3.253 , r4 = 3.678 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.758 , r2 = 2.135 , r3 = 2.889 , r4 = 3.266 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.861 , r2 = 3.674 , r3 = 5.000 , r4 = 5.313 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.785 , r2 = 3.382 , r3 = 4.576 , r4 = 5.173 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.503 , r2 = 1.825 , r3 = 2.469 , r4 = 2.791 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.728 , r2 = 2.099 , r3 = 2.839 , r4 = 3.210 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.463 , r2 = 2.990 , r3 = 4.046 , r4 = 4.573 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.104 , r2 = 3.769 , r3 = 5.099 , r4 = 5.764 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.607 , r2 = 3.165 , r3 = 4.283 , r4 = 4.841 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.330 , r2 = 2.829 , r3 = 3.827 , r4 = 4.326 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.242 , r2 = 3.558 , r3 = 4.490 , r4 = 5.006 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.710 , r2 = 5.720 , r3 = 7.738 , r4 = 8.748 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.703 , r2 = 2.068 , r3 = 2.798 , r4 = 3.163 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.690 , r2 = 4.481 , r3 = 6.063 , r4 = 6.854 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.562 , r2 = 4.325 , r3 = 5.851 , r4 = 6.614 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.775 , r2 = 5.477 , r3 = 6.581 , r4 = 7.083 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.839 , r2 = 3.448 , r3 = 4.664 , r4 = 5.273 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.317 , r2 = 3.813 , r3 = 5.800 , r4 = 6.403 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.062 , r2 = 3.719 , r3 = 5.031 , r4 = 5.687 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.176 , r2 = 2.643 , r3 = 3.575 , r4 = 4.042 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.912 , r2 = 2.322 , r3 = 3.142 , r4 = 3.552 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.486 , r2 = 1.805 , r3 = 2.441 , r4 = 2.760 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.569 , r2 = 4.334 , r3 = 5.863 , r4 = 6.628 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.416 , r2 = 2.934 , r3 = 3.970 , r4 = 4.488 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.705 , r2 = 3.284 , r3 = 4.443 , r4 = 5.023 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.293 , r2 = 3.998 , r3 = 5.410 , r4 = 6.115 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.932 , r2 = 2.346 , r3 = 3.174 , r4 = 3.588 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.115 , r2 = 2.569 , r3 = 3.475 , r4 = 3.929 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.913 , r2 = 2.323 , r3 = 3.143 , r4 = 3.553 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.776 , r2 = 4.585 , r3 = 6.203 , r4 = 7.012 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.045 , r2 = 2.483 , r3 = 3.359 , r4 = 3.797 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.027 , r2 = 3.676 , r3 = 4.974 , r4 = 5.622 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.337 , r2 = 2.837 , r3 = 3.839 , r4 = 4.339 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.837 , r2 = 3.445 , r3 = 4.661 , r4 = 5.269 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.013 , r2 = 3.659 , r3 = 4.950 , r4 = 5.596 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.104 , r2 = 2.555 , r3 = 3.457 , r4 = 3.908 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.623 , r2 = 4.400 , r3 = 5.952 , r4 = 6.729 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.113 , r2 = 3.565 , r3 = 4.471 , r4 = 4.923 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.133 , r2 = 2.590 , r3 = 3.504 , r4 = 3.961 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.251 , r2 = 3.947 , r3 = 5.341 , r4 = 6.037 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.742 , r2 = 3.329 , r3 = 4.505 , r4 = 5.092 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.752 , r2 = 3.342 , r3 = 4.521 , r4 = 5.111 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.352 , r2 = 4.071 , r3 = 5.507 , r4 = 6.226 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.143 , r2 = 2.602 , r3 = 3.520 , r4 = 3.979 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.322 , r2 = 2.819 , r3 = 3.815 , r4 = 4.312 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.083 , r2 = 2.530 , r3 = 3.422 , r4 = 3.869 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.433 , r2 = 1.740 , r3 = 2.354 , r4 = 2.661 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.828 , r2 = 3.434 , r3 = 4.646 , r4 = 5.252 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.071 , r2 = 2.515 , r3 = 3.402 , r4 = 3.846 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.030 , r2 = 2.465 , r3 = 3.335 , r4 = 3.770 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.131 , r2 = 3.802 , r3 = 5.144 , r4 = 5.815 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.007 , r2 = 3.652 , r3 = 4.940 , r4 = 5.585 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.919 , r2 = 3.545 , r3 = 4.796 , r4 = 5.422 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.468 , r2 = 2.996 , r3 = 4.054 , r4 = 4.582 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.657 , r2 = 3.227 , r3 = 4.365 , r4 = 4.935 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.210 , r2 = 2.683 , r3 = 3.631 , r4 = 4.104 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.512 , r2 = 3.051 , r3 = 4.127 , r4 = 4.666 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.339 , r2 = 4.055 , r3 = 5.485 , r4 = 6.201 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.976 , r2 = 4.828 , r3 = 6.532 , r4 = 7.384 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.283 , r2 = 2.772 , r3 = 3.750 , r4 = 4.239 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.358 , r2 = 2.863 , r3 = 3.873 , r4 = 4.378 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.465 , r2 = 2.993 , r3 = 4.049 , r4 = 4.577 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.698 , r2 = 2.062 , r3 = 2.790 , r4 = 3.154 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.931 , r2 = 5.000 , r3 = 8.101 , r4 = 9.157 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.688 , r2 = 3.264 , r3 = 4.416 , r4 = 4.992 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.898 , r2 = 4.733 , r3 = 6.403 , r4 = 7.238 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.982 , r2 = 2.407 , r3 = 3.257 , r4 = 3.682 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.589 , r2 = 1.929 , r3 = 2.610 , r4 = 2.951 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.218 , r2 = 2.693 , r3 = 3.643 , r4 = 4.118 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.535 , r2 = 5.721 , r3 = 9.093 , r4 = 10.279 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.019 , r2 = 3.666 , r3 = 4.960 , r4 = 5.607 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.871 , r2 = 2.272 , r3 = 3.074 , r4 = 3.475 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.377 , r2 = 2.887 , r3 = 3.905 , r4 = 4.415 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.416 , r2 = 4.148 , r3 = 5.612 , r4 = 6.344 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.320 , r2 = 2.817 , r3 = 3.811 , r4 = 4.308 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.751 , r2 = 2.126 , r3 = 2.876 , r4 = 3.251 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.048 , r2 = 3.087 , r3 = 3.900 , r4 = 4.204 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.556 , r2 = 3.103 , r3 = 4.199 , r4 = 4.746 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.704 , r2 = 2.070 , r3 = 2.800 , r4 = 3.166 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.036 , r2 = 2.473 , r3 = 3.345 , r4 = 3.782 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.634 , r2 = 4.412 , r3 = 5.970 , r4 = 6.748 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.522 , r2 = 3.063 , r3 = 4.143 , r4 = 4.684 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.300 , r2 = 2.792 , r3 = 3.778 , r4 = 4.271 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.146 , r2 = 2.605 , r3 = 3.525 , r4 = 3.984 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.905 , r2 = 3.528 , r3 = 4.773 , r4 = 5.395 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.158 , r2 = 2.621 , r3 = 3.545 , r4 = 4.008 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.283 , r2 = 2.773 , r3 = 3.751 , r4 = 4.241 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.810 , r2 = 3.413 , r3 = 4.617 , r4 = 5.220 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC27' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.411 , r2 = 5.356 , r3 = 7.246 , r4 = 8.191 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC27' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.677 , r2 = 4.465 , r3 = 6.041 , r4 = 6.829 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.642 , r2 = 3.208 , r3 = 4.340 , r4 = 4.906 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.435 , r2 = 1.742 , r3 = 2.358 , r4 = 2.665 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC27' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.029 , r2 = 6.106 , r3 = 8.262 , r4 = 9.339 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.926 , r2 = 2.339 , r3 = 3.165 , r4 = 3.578 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.288 , r2 = 5.207 , r3 = 7.045 , r4 = 7.964 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.161 , r2 = 2.624 , r3 = 3.550 , r4 = 4.013 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.791 , r2 = 3.389 , r3 = 5.285 , r4 = 5.583 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.718 , r2 = 4.514 , r3 = 6.108 , r4 = 6.904 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.401 , r2 = 2.916 , r3 = 3.944 , r4 = 4.459 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.850 , r2 = 3.461 , r3 = 4.683 , r4 = 5.294 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.045 , r2 = 3.697 , r3 = 5.403 , r4 = 5.755 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.940 , r2 = 3.570 , r3 = 4.830 , r4 = 5.460 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.291 , r2 = 3.996 , r3 = 5.406 , r4 = 6.111 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.984 , r2 = 2.410 , r3 = 3.260 , r4 = 3.686 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.772 , r2 = 3.366 , r3 = 4.554 , r4 = 5.148 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC30' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.582 , r2 = 3.136 , r3 = 5.042 , r4 = 5.596 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.884 , r2 = 3.088 , r3 = 4.096 , r4 = 4.500 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.927 , r2 = 3.554 , r3 = 4.808 , r4 = 5.435 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.554 , r2 = 3.101 , r3 = 5.095 , r4 = 5.442 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.937 , r2 = 3.567 , r3 = 4.825 , r4 = 5.455 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.208 , r2 = 3.896 , r3 = 5.270 , r4 = 5.958 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.381 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.387 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.495 , r2 = 3.029 , r3 = 4.099 , r4 = 4.633 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.826 , r2 = 2.218 , r3 = 3.000 , r4 = 3.392 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC32' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.276 , r2 = 2.764 , r3 = 3.740 , r4 = 4.228 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.801 , r2 = 2.187 , r3 = 2.959 , r4 = 3.345 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.316 , r2 = 2.813 , r3 = 3.805 , r4 = 4.302 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.022 , r2 = 2.455 , r3 = 3.321 , r4 = 3.754 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC27' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.979 , r2 = 3.618 , r3 = 4.894 , r4 = 5.533 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC27' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.027 , r2 = 3.676 , r3 = 4.974 , r4 = 5.622 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.050 , r2 = 2.490 , r3 = 3.368 , r4 = 3.808 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.690 , r2 = 4.480 , r3 = 6.062 , r4 = 6.852 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.586 , r2 = 1.925 , r3 = 2.605 , r4 = 2.945 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.391 , r2 = 2.903 , r3 = 3.927 , r4 = 4.439 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.353 , r2 = 2.857 , r3 = 3.865 , r4 = 4.369 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC21' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.843 , r2 = 3.452 , r3 = 4.670 , r4 = 5.279 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.708 , r2 = 3.289 , r3 = 4.449 , r4 = 5.030 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.319 , r2 = 4.030 , r3 = 5.453 , r4 = 6.164 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.829 , r2 = 3.435 , r3 = 4.647 , r4 = 5.253 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.978 , r2 = 3.616 , r3 = 4.892 , r4 = 5.530 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.807 , r2 = 2.195 , r3 = 2.969 , r4 = 3.357 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.064 , r2 = 3.720 , r3 = 5.034 , r4 = 5.690 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.567 , r2 = 1.903 , r3 = 2.575 , r4 = 2.911 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC21' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.036 , r2 = 3.687 , r3 = 4.988 , r4 = 5.639 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.736 , r2 = 3.823 , r3 = 5.195 , r4 = 5.582 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.989 , r2 = 3.629 , r3 = 4.910 , r4 = 5.551 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC21' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.924 , r2 = 2.337 , r3 = 3.161 , r4 = 3.574 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.695 , r2 = 3.273 , r3 = 4.427 , r4 = 5.005 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.740 , r2 = 3.327 , r3 = 4.501 , r4 = 5.088 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.957 , r2 = 2.377 , r3 = 3.215 , r4 = 3.635 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.368 , r2 = 2.876 , r3 = 3.890 , r4 = 4.398 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.000 , r2 = 3.300 , r3 = 4.300 , r4 = 5.000 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.731 , r2 = 3.102 , r3 = 4.144 , r4 = 4.615 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.949 , r2 = 2.367 , r3 = 3.203 , r4 = 3.621 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.472 , r2 = 4.216 , r3 = 5.704 , r4 = 6.448 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.550 , r2 = 3.097 , r3 = 4.189 , r4 = 4.736 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.215 , r2 = 2.689 , r3 = 3.639 , r4 = 4.113 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.531 , r2 = 1.859 , r3 = 2.515 , r4 = 2.843 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.516 , r2 = 3.055 , r3 = 4.133 , r4 = 4.672 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.202 , r2 = 3.888 , r3 = 5.260 , r4 = 5.946 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.015 , r2 = 2.447 , r3 = 3.311 , r4 = 3.743 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.898 , r2 = 2.304 , r3 = 3.118 , r4 = 3.524 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.753 , r2 = 4.558 , r3 = 6.166 , r4 = 6.971 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.596 , r2 = 1.938 , r3 = 2.622 , r4 = 2.964 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.126 , r2 = 3.795 , r3 = 5.135 , r4 = 5.805 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.125 , r2 = 2.581 , r3 = 3.491 , r4 = 3.947 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.977 , r2 = 3.915 , r3 = 5.291 , r4 = 5.529 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.061 , r2 = 4.932 , r3 = 6.672 , r4 = 7.542 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.562 , r2 = 3.111 , r3 = 4.209 , r4 = 4.758 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.583 , r2 = 3.136 , r3 = 4.244 , r4 = 4.797 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.069 , r2 = 3.727 , r3 = 5.043 , r4 = 5.701 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.573 , r2 = 3.125 , r3 = 4.227 , r4 = 4.779 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.987 , r2 = 3.627 , r3 = 4.907 , r4 = 5.547 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.660 , r2 = 2.015 , r3 = 2.727 , r4 = 3.082 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.354 , r2 = 2.859 , r3 = 3.867 , r4 = 4.372 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.947 , r2 = 2.364 , r3 = 3.198 , r4 = 3.615 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.150 , r2 = 2.610 , r3 = 3.532 , r4 = 3.992 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.149 , r2 = 3.824 , r3 = 5.174 , r4 = 5.849 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.819 , r2 = 2.208 , r3 = 2.988 , r4 = 3.377 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.635 , r2 = 1.985 , r3 = 2.685 , r4 = 3.036 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.771 , r2 = 3.364 , r3 = 4.552 , r4 = 5.145 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.649 , r2 = 3.217 , r3 = 4.352 , r4 = 4.920 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.680 , r2 = 2.040 , r3 = 2.760 , r4 = 3.120 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.506 , r2 = 1.829 , r3 = 2.475 , r4 = 2.798 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.127 , r2 = 2.583 , r3 = 3.495 , r4 = 3.951 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 4.500 , r4 = 5.005 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.239 , r2 = 2.719 , r3 = 4.179 , r4 = 4.459 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.335 , r2 = 4.049 , r3 = 5.479 , r4 = 6.193 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.136 , r2 = 2.594 , r3 = 3.510 , r4 = 3.968 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.444 , r2 = 2.967 , r3 = 4.015 , r4 = 4.538 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.265 , r2 = 3.964 , r3 = 5.363 , r4 = 6.063 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.603 , r2 = 3.160 , r3 = 4.276 , r4 = 4.833 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.589 , r2 = 1.929 , r3 = 2.610 , r4 = 2.951 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.094 , r2 = 3.757 , r3 = 5.500 , r4 = 5.746 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.604 , r2 = 1.948 , r3 = 2.636 , r4 = 2.980 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.644 , r2 = 3.211 , r3 = 4.344 , r4 = 4.911 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.485 , r2 = 3.017 , r3 = 4.082 , r4 = 4.615 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.435 , r2 = 2.956 , r3 = 4.000 , r4 = 4.521 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.094 , r2 = 2.543 , r3 = 3.441 , r4 = 3.890 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.124 , r2 = 2.579 , r3 = 3.489 , r4 = 3.944 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.250 , r2 = 2.733 , r3 = 3.697 , r4 = 4.180 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.639 , r2 = 3.204 , r3 = 4.335 , r4 = 4.901 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.876 , r2 = 3.493 , r3 = 4.725 , r4 = 5.342 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.818 , r2 = 2.207 , r3 = 2.987 , r4 = 3.376 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.351 , r2 = 3.855 , r3 = 5.000 , r4 = 5.567 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.794 , r2 = 4.607 , r3 = 6.233 , r4 = 7.046 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.057 , r2 = 2.498 , r3 = 3.380 , r4 = 3.821 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.663 , r2 = 2.020 , r3 = 2.732 , r4 = 3.089 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H47B' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.725 , r2 = 2.095 , r3 = 2.835 , r4 = 3.204 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H47B' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.817 , r2 = 2.207 , r3 = 2.985 , r4 = 3.375 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H47A' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.630 , r2 = 1.979 , r3 = 2.677 , r4 = 3.026 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H47A' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.007 , r2 = 2.437 , r3 = 3.297 , r4 = 3.727 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.559 , r2 = 1.893 , r3 = 2.561 , r4 = 2.895 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.112 , r2 = 2.564 , r3 = 3.469 , r4 = 3.922 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.351 , r2 = 4.069 , r3 = 5.505 , r4 = 6.223 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC53' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.810 , r2 = 2.198 , r3 = 3.774 , r4 = 4.062 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.776 , r2 = 3.028 , r3 = 4.532 , r4 = 5.084 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.882 , r2 = 2.286 , r3 = 3.092 , r4 = 3.496 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.159 , r2 = 5.050 , r3 = 6.833 , r4 = 7.724 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.706 , r2 = 2.071 , r3 = 2.803 , r4 = 3.168 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.077 , r2 = 4.472 , r3 = 5.562 , r4 = 5.957 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.868 , r2 = 2.268 , r3 = 3.068 , r4 = 3.468 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.950 , r2 = 2.368 , r3 = 3.204 , r4 = 3.622 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.544 , r2 = 1.875 , r3 = 2.537 , r4 = 2.868 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.125 , r2 = 2.581 , r3 = 3.491 , r4 = 3.947 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC53' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.106 , r2 = 2.558 , r3 = 4.360 , r4 = 4.712 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.079 , r2 = 3.738 , r3 = 5.058 , r4 = 5.717 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'HC53' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.192 , r2 = 2.662 , r3 = 4.502 , r4 = 4.772 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.202 , r2 = 3.000 , r3 = 5.618 , r4 = 6.090 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.650 , r2 = 3.217 , r3 = 4.353 , r4 = 4.921 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.667 , r2 = 2.025 , r3 = 2.739 , r4 = 3.097 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.812 , r2 = 2.200 , r3 = 2.976 , r4 = 3.364 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.256 , r2 = 2.740 , r3 = 3.706 , r4 = 4.190 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.263 , r2 = 3.962 , r3 = 5.360 , r4 = 6.059 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.075 , r2 = 3.734 , r3 = 5.052 , r4 = 5.711 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.410 , r2 = 2.926 , r3 = 3.959 , r4 = 4.476 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.406 , r2 = 1.708 , r3 = 2.310 , r4 = 2.612 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC53' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.835 , r2 = 2.228 , r3 = 3.014 , r4 = 3.407 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.021 , r2 = 2.454 , r3 = 4.420 , r4 = 4.853 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.263 , r2 = 3.570 , r3 = 4.582 , r4 = 4.989 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.826 , r2 = 2.218 , r3 = 3.000 , r4 = 3.392 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.689 , r2 = 3.265 , r3 = 4.417 , r4 = 4.993 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.807 , r2 = 2.194 , r3 = 2.968 , r4 = 3.355 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.591 , r2 = 1.932 , r3 = 2.614 , r4 = 2.955 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.292 , r2 = 2.784 , r3 = 3.766 , r4 = 4.257 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.851 , r2 = 2.247 , r3 = 3.041 , r4 = 3.437 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.699 , r2 = 3.278 , r3 = 4.434 , r4 = 5.013 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'HC53' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.829 , r2 = 2.221 , r3 = 3.005 , r4 = 3.397 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.850 , r2 = 2.247 , r3 = 3.039 , r4 = 3.436 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.349 , r2 = 4.066 , r3 = 5.502 , r4 = 6.219 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.277 , r2 = 2.765 , r3 = 3.741 , r4 = 4.229 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.877 , r2 = 2.280 , r3 = 3.084 , r4 = 3.487 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.651 , r2 = 2.004 , r3 = 2.712 , r4 = 3.065 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.599 , r2 = 1.942 , r3 = 2.628 , r4 = 2.971 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.872 , r2 = 2.273 , r3 = 3.075 , r4 = 3.476 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.615 , r2 = 1.961 , r3 = 2.653 , r4 = 2.999 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.626 , r2 = 1.975 , r3 = 2.671 , r4 = 3.020 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.010 , r2 = 2.440 , r3 = 3.302 , r4 = 3.732 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.030 , r2 = 2.465 , r3 = 3.335 , r4 = 3.770 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.969 , r2 = 3.605 , r3 = 4.877 , r4 = 5.513 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.583 , r2 = 1.923 , r3 = 2.601 , r4 = 2.941 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.107 , r2 = 2.559 , r3 = 3.462 , r4 = 3.914 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.911 , r2 = 2.320 , r3 = 3.139 , r4 = 3.548 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.925 , r2 = 2.338 , r3 = 3.163 , r4 = 3.576 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.732 , r2 = 2.104 , r3 = 2.846 , r4 = 3.217 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.676 , r2 = 2.036 , r3 = 2.754 , r4 = 3.114 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.192 , r2 = 2.662 , r3 = 3.602 , r4 = 4.072 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.644 , r2 = 1.996 , r3 = 2.700 , r4 = 3.052 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.975 , r2 = 2.398 , r3 = 3.244 , r4 = 3.667 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.709 , r2 = 2.075 , r3 = 2.807 , r4 = 3.173 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.956 , r2 = 2.376 , r3 = 3.214 , r4 = 3.633 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.599 , r2 = 1.941 , r3 = 2.627 , r4 = 2.969 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.693 , r2 = 2.055 , r3 = 2.781 , r4 = 3.143 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.716 , r2 = 2.083 , r3 = 2.819 , r4 = 3.186 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.276 , r2 = 3.563 , r3 = 5.039 , r4 = 5.526 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.617 , r2 = 1.963 , r3 = 2.656 , r4 = 3.003 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.905 , r2 = 2.313 , r3 = 3.129 , r4 = 3.537 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.316 , r2 = 2.813 , r3 = 3.805 , r4 = 4.302 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.783 , r2 = 2.165 , r3 = 2.929 , r4 = 3.311 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.926 , r2 = 2.339 , r3 = 3.165 , r4 = 3.578 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.844 , r2 = 2.240 , r3 = 3.030 , r4 = 3.426 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.791 , r2 = 2.174 , r3 = 2.942 , r4 = 3.325 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.748 , r2 = 2.122 , r3 = 2.872 , r4 = 3.246 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.709 , r2 = 2.076 , r3 = 2.808 , r4 = 3.175 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.061 , r2 = 2.503 , r3 = 3.387 , r4 = 3.829 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.826 , r2 = 2.217 , r3 = 2.999 , r4 = 3.390 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.970 , r2 = 2.393 , r3 = 3.237 , r4 = 3.660 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.369 , r2 = 4.091 , r3 = 5.535 , r4 = 6.257 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.833 , r2 = 2.225 , r3 = 3.011 , r4 = 3.404 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.164 , r2 = 2.628 , r3 = 3.555 , r4 = 4.019 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.127 , r2 = 2.583 , r3 = 3.495 , r4 = 3.951 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.101 , r2 = 3.766 , r3 = 5.095 , r4 = 5.760 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.879 , r2 = 3.496 , r3 = 4.730 , r4 = 5.347 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.470 , r2 = 4.214 , r3 = 5.701 , r4 = 6.444 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.468 , r2 = 2.996 , r3 = 4.054 , r4 = 4.583 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.743 , r2 = 2.116 , r3 = 2.863 , r4 = 3.237 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.757 , r2 = 3.348 , r3 = 4.530 , r4 = 5.121 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.858 , r2 = 3.470 , r3 = 4.695 , r4 = 5.307 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.670 , r2 = 4.457 , r3 = 6.030 , r4 = 6.816 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.285 , r2 = 3.989 , r3 = 5.396 , r4 = 6.100 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'HC40' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.537 , r2 = 3.081 , r3 = 4.168 , r4 = 4.712 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'HC44' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.153 , r2 = 3.829 , r3 = 5.180 , r4 = 5.856 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.378 , r2 = 2.887 , r3 = 3.906 , r4 = 4.416 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.384 , r2 = 4.110 , r3 = 6.000 , r4 = 6.285 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.365 , r2 = 4.086 , r3 = 5.529 , r4 = 6.250 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.929 , r2 = 2.342 , r3 = 3.169 , r4 = 3.582 , rk2 = 7.00 , rk3 = 7.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'N1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # RESTRAINTS FROM H2O NOESY FOR TETRA-HYDRO11MER SEQUENCE # MEDIUM &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 18 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'HC27' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 18 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 18 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 18 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'HC25' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 18 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 18 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H1''' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 18 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'HC21' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK (added 1.1 Ang for H71 to C7 conversion) &rst iat(1) = 18 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'C7 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 7.100 , r4 = 7.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK (added 1.1 Ang for H71 to C7 conversion) &rst iat(1) = 18 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'HC53' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 7.100 , r4 = 7.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.000 , r4 = 3.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'HC27' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'HC25' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'HC21' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 17 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 17 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H1''' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.500 , r2 = 5.000 , r3 = 7.300 , r4 = 7.700 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'HC53' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.500 , r4 = 7.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.500 , r4 = 7.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 16 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 16 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 16 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 16 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 14 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 14 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK (ADDED 1.1 ANGSTROM TO CONVERT TO C7 ) &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'C7 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 7.100 , r4 = 7.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 4 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 3 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 2 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 2 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 2 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 2 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # STRONG &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 2.500 , r4 = 3.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'HC27' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK (HARD TO GET VOLUME) &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'HC25' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK (HARD TO GET VOLUME) &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # MEDIUM &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'HC21' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.800 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'HC53' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H47A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H47B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H50A' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # WEAK &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H61 ' , atnam(2) = 'H50B' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # VERY WEAK &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'N1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end
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