NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
615512 |
5mbr   |
34062 | cing | 1-original | 5 | unknown | unknown |
# Restraints file 2: GF2_frcmod.known FRCMOD file generated by PyRED version SEP-2015 - q4md-forcefieldtools.org MASS mass pol Source C 12.010 0.616 taken from parm10.dat CA 12.010 0.360 taken from parm10.dat CB 12.010 0.360 taken from parm10.dat CI 12.010 0.000 taken from parm10.dat CK 12.010 0.360 taken from parm10.dat CT 12.010 0.878 taken from parm10.dat F 19.000 0.320 taken from parm10.dat H 1.008 0.161 taken from parm10.dat H1 1.008 0.135 taken from parm10.dat H2 1.008 0.135 taken from parm10.dat H5 1.008 0.167 taken from parm10.dat HO 1.008 0.135 taken from parm10.dat N* 14.010 0.530 taken from parm10.dat N2 14.010 0.530 taken from parm10.dat NA 14.010 0.530 taken from parm10.dat NB 14.010 0.530 taken from parm10.dat NC 14.010 0.530 taken from parm10.dat O 16.000 0.434 taken from parm10.dat O2 16.000 0.434 taken from parm10.dat OH 16.000 0.465 taken from parm10.dat OS 16.000 0.465 taken from parm10.dat P 30.970 1.538 taken from parm10.dat C7 12.01 0.878 sp3 aliphatic C CJ 12.01 BOND K(kcal.mol-1.ang-2) Dist0(ang) Source C -CB 445.0 1.419 adapted from parm10.dat 447.0 C -NA 420.0 1.388 adapted from parm10.dat 418.0 C -O 570.0 1.229 taken from parm10.dat CA-N2 480.0 1.340 adapted from parm10.dat 481.0 CA-NA 425.0 1.381 adapted from parm10.dat 427.0 CA-NC 485.0 1.339 adapted from parm10.dat 483.0 CB-CB 520.0 1.370 taken from parm10.dat CB-N* 435.0 1.374 adapted from parm10.dat 436.0 CB-NB 415.0 1.391 adapted from parm10.dat 414.0 CB-NC 460.0 1.354 adapted from parm10.dat 461.0 CI-CT 310.0 1.526 taken from parm10.dat CI-H1 340.0 1.090 taken from parm10.dat CI-OS 320.0 1.410 taken from parm10.dat CK-H5 365.0 1.080 adapted from parm10.dat 367.0 CK-N* 440.0 1.371 taken from parm10.dat CK-NB 530.0 1.304 adapted from parm10.dat 529.0 CT-CT 310.0 1.526 taken from parm10.dat CT-F 365.0 1.380 adapted from parm10.dat 367.0 CT-H1 340.0 1.090 taken from parm10.dat CT-H2 340.0 1.090 taken from parm10.dat CT-N* 335.0 1.475 adapted from parm10.dat 337.0 CT-OH 320.0 1.410 taken from parm10.dat CT-OS 320.0 1.410 taken from parm10.dat H -N2 435.0 1.010 adapted from parm10.dat 434.0 H -NA 435.0 1.010 adapted from parm10.dat 434.0 HO-OH 555.0 0.960 adapted from parm10.dat 553.0 O2-P 525.0 1.480 taken from parm10.dat OS-P 230.0 1.610 taken from parm10.dat C7-CT 310.0 1.526 JCC,7,(1986),230; AA, SUGARS C7-H1 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE C7-OH 320.0 1.410 JCC,7,(1986),230; SUGARS C7-OS 320.0 1.410 JCC,7,(1986),230; NUCLEIC ACJDS CJ-H1 340.0 1.090 CJ-CT 310.0 1.526 OS-CJ 320.0 1.410 OH-CJ 320.0 1.410 ANGLE K(kcal.mol-1.rad-2) Theta0(deg) Source CB-C -NA 70.0 111.30 taken from parm10.dat CB-C -O 80.0 128.80 taken from parm10.dat NA-C -O 80.0 120.60 taken from parm10.dat N2-CA-NA 70.0 116.00 taken from parm10.dat N2-CA-NC 70.0 119.30 taken from parm10.dat NA-CA-NC 70.0 123.30 taken from parm10.dat C -CB-CB 65.0 119.20 adapted from parm10.dat 63.0 C -CB-NB 70.0 130.00 taken from parm10.dat CB-CB-N* 70.0 106.20 taken from parm10.dat CB-CB-NB 70.0 110.40 taken from parm10.dat CB-CB-NC 70.0 127.70 taken from parm10.dat N*-CB-NC 70.0 126.20 taken from parm10.dat CT-CI-H1 50.0 109.50 taken from parm10.dat CT-CI-OS 50.0 109.50 taken from parm10.dat H1-CI-H1 35.0 109.50 taken from parm10.dat H1-CI-OS 50.0 109.50 taken from parm10.dat H5-CK-N* 50.0 123.05 taken from parm10.dat H5-CK-NB 50.0 123.05 taken from parm10.dat N*-CK-NB 70.0 113.90 taken from parm10.dat CI-CT-CT 40.0 109.50 taken from parm10.dat CI-CT-H1 50.0 109.50 taken from parm10.dat CI-CT-OS 50.0 109.50 taken from parm10.dat CT-CT-CT 40.0 109.50 taken from parm10.dat CT-CT-F 50.0 109.00 taken from parm10.dat CT-CT-H1 50.0 109.50 taken from parm10.dat CT-CT-H2 50.0 109.50 taken from parm10.dat CT-CT-N* 50.0 109.50 taken from parm10.dat CT-CT-OH 50.0 109.50 taken from parm10.dat CT-CT-OS 50.0 109.50 taken from parm10.dat F -CT-H1 50.0 109.50 taken from parm10.dat H1-CT-H1 35.0 109.50 taken from parm10.dat H1-CT-OH 50.0 109.50 taken from parm10.dat H1-CT-OS 50.0 109.50 taken from parm10.dat H2-CT-N* 50.0 109.50 taken from parm10.dat H2-CT-OS 50.0 109.50 taken from parm10.dat N*-CT-OS 50.0 109.50 taken from parm10.dat CB-N*-CK 70.0 105.40 taken from parm10.dat CB-N*-CT 70.0 125.80 taken from parm10.dat CK-N*-CT 70.0 128.80 taken from parm10.dat CA-N2-H 50.0 120.00 taken from parm10.dat H -N2-H 35.0 120.00 taken from parm10.dat C -NA-CA 70.0 125.20 taken from parm10.dat C -NA-H 50.0 116.80 taken from parm10.dat CA-NA-H 50.0 118.00 taken from parm10.dat CB-NB-CK 70.0 103.80 taken from parm10.dat CA-NC-CB 70.0 112.20 taken from parm10.dat CT-OH-HO 55.0 108.50 taken from parm10.dat CI-OS-P 100.0 120.50 taken from parm10.dat CT-OS-CT 60.0 109.50 taken from parm10.dat CT-OS-P 100.0 120.50 taken from parm10.dat O2-P -O2 140.0 119.90 taken from parm10.dat O2-P -OS 100.0 108.23 taken from parm10.dat OS-P -OS 45.0 102.60 taken from parm10.dat C7-CT-F 50.0 109.00 taken from parm10.dat H1-C7-OH 50.0 109.50 changed based on NMA nmodes H1-C7-OS 50.0 109.50 changed based on NMA nmodes C7-CT-CT 40.0 109.50 CT-C7-CT 40.0 109.50 C7-CT-HC 50.0 109.50 changed based on NMA nmodes C7-CT-H1 50.0 109.50 changed based on NMA nmodes CT-C7-H1 50.0 109.5 CT-C7-OH 50.0 109.50 CT-C7-OS 50.0 109.50 C7-CT-OS 50.0 109.50 C7-CT-OH 50.0 109.50 C7-OS-P 100.0 120.50 C7-OH-HO 55.0 108.50 CJ-CT-C7 40.0 109.50 H1-CJ-CT 50.0 109.50 H1-CJ-H1 35.0 109.50 CJ-CT-H1 50.0 109.50 CJ-CT-OS 50.0 109.50 CJ-CT-CT 40.0 109.50 OS-CJ-H1 50.0 109.50 OS-CJ-CT 50.0 109.50 P -OS-CJ 100.0 120.50 OH-CJ-H1 50.0 109.50 OH-CJ-CT 50.0 109.50 HO-OH-CJ 55.0 108.50 DIHEDRAL Path V(kcal.mol-1.rad-1) Phase(deg.) Period Source CB-C -NA-CA 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 CB-C -NA-H 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 O -C -NA-CA 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 O -C -NA-H 1 1.35000000e+00 180.0 2. adapted from parm10.dat i.e X-C-NA-X 5.4/4 NA-CA-N2-H 1 2.40000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-N2-X 9.6/4 NC-CA-N2-H 1 2.40000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-N2-X 9.6/4 N2-CA-NA-C 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 N2-CA-NA-H 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 NC-CA-NA-C 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 NC-CA-NA-H 1 1.50000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NA-X 6.0/4 N2-CA-NC-CB 1 4.80000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NC-X 9.6/2 NA-CA-NC-CB 1 4.80000000e+00 180.0 2. adapted from parm10.dat i.e X-CA-NC-X 9.6/2 CB-CB-C -NA 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 CB-CB-C -O 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 NB-CB-C -NA 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 NB-CB-C -O 1 3.00000000e+00 180.0 2. adapted from parm10.dat i.e X-C-CB-X 12.0/4 C -CB-CB-N* 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 C -CB-CB-NC 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 N*-CB-CB-NB 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 NB-CB-CB-NC 1 5.45000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-CB-X 21.8/4 CB-CB-N*-CK 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 CB-CB-N*-CT 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 NC-CB-N*-CK 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 NC-CB-N*-CT 1 1.65000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-N*-X 6.6/4 C -CB-NB-CK 1 2.55000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NB-X 5.1/2 CB-CB-NB-CK 1 2.55000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NB-X 5.1/2 CB-CB-NC-CA 1 4.15000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NC-X 8.3/2 N*-CB-NC-CA 1 4.15000000e+00 180.0 2. adapted from parm10.dat i.e X-CB-NC-X 8.3/2 H1-CI-CT-CT 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CI-CT-X 1.4/9 H1-CI-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CI-CT-X 1.4/9 H1-CI-CT-OS 1 2.50000000e-01 0.0 1. taken from parm10.dat OS-CI-CT-CT 1 1.17804000e+00 191.0 -1. taken from parm10.dat OS-CI-CT-CT 1 9.21020000e-02 295.6 -2. taken from parm10.dat OS-CI-CT-CT 1 9.62830000e-01 348.1 3. taken from parm10.dat OS-CI-CT-H1 1 2.50000000e-01 0.0 1. taken from parm10.dat OS-CI-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CI-CT-X 1.4/9 CT-CI-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CI-OS-X 1.15/3 H1-CI-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CI-OS-X 1.15/3 H5-CK-N*-CB 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 H5-CK-N*-CT 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 NB-CK-N*-CB 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 NB-CK-N*-CT 1 1.70000000e+00 180.0 2. adapted from parm10.dat i.e X-CK-N*-X 6.8/4 H5-CK-NB-CB 1 1.00000000e+01 180.0 2. adapted from parm10.dat i.e X-CK-NB-X 20.0/2 N*-CK-NB-CB 1 1.00000000e+01 180.0 2. adapted from parm10.dat i.e X-CK-NB-X 20.0/2 CI-CT-CT-CT 1 1.80000000e-01 0.0 -3. taken from parm10.dat CI-CT-CT-CT 1 2.50000000e-01 180.0 -2. taken from parm10.dat CI-CT-CT-CT 1 2.00000000e-01 180.0 1. taken from parm10.dat CI-CT-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CI-CT-CT-OH 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CI-CT-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-CT 1 1.80000000e-01 0.0 -3. taken from parm10.dat CT-CT-CT-CT 1 2.50000000e-01 180.0 -2. taken from parm10.dat CT-CT-CT-CT 1 2.00000000e-01 180.0 1. taken from parm10.dat CT-CT-CT-F 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-H2 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-N* 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-OH 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 CT-CT-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 F -CT-CT-H1 1 0.00000000e+00 0.0 -3. taken from parm10.dat F -CT-CT-H1 1 1.90000000e-01 0.0 1. taken from parm10.dat F -CT-CT-H2 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 F -CT-CT-N* 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 F -CT-CT-OH 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 F -CT-CT-OS 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-H1 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-H2 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-N* 1 1.55555556e-01 0.0 3. adapted from parm10.dat i.e X-CT-CT-X 1.4/9 H1-CT-CT-OH 1 0.00000000e+00 0.0 -3. taken from parm10.dat H1-CT-CT-OH 1 2.50000000e-01 0.0 1. taken from parm10.dat H1-CT-CT-OS 1 0.00000000e+00 0.0 -3. taken from parm10.dat H1-CT-CT-OS 1 2.50000000e-01 0.0 1. taken from parm10.dat OH-CT-CT-OS 1 1.44000000e-01 0.0 -3. taken from parm10.dat OH-CT-CT-OS 1 1.17500000e+00 0.0 2. taken from parm10.dat OS-CT-CT-OS 1 1.44000000e-01 0.0 -3. taken from parm10.dat OS-CT-CT-OS 1 1.17500000e+00 0.0 2. taken from parm10.dat CT-CT-N*-CB 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 CT-CT-N*-CK 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 H2-CT-N*-CB 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 H2-CT-N*-CK 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 OS-CT-N*-CB 1 0.00000000e+00 0.0 2. adapted from parm10.dat i.e X-CT-N*-X 0.0/6 OS-CT-N*-CK 1 0.00000000e+00 0.0 -2. taken from parm10.dat OS-CT-N*-CK 1 2.50000000e+00 0.0 1. taken from parm10.dat CT-CT-OH-HO 1 1.60000000e-01 0.0 -3. taken from parm10.dat CT-CT-OH-HO 1 2.50000000e-01 0.0 1. taken from parm10.dat H1-CT-OH-HO 1 1.66666667e-01 0.0 3. adapted from parm10.dat i.e X-CT-OH-X 0.5/3 CI-CT-OS-CT 1 3.83000000e-01 0.0 -3. taken from parm10.dat CI-CT-OS-CT 1 1.00000000e-01 180.0 2. taken from parm10.dat CT-CT-OS-CT 1 3.83000000e-01 0.0 -3. taken from parm10.dat CT-CT-OS-CT 1 1.00000000e-01 180.0 2. taken from parm10.dat CT-CT-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 H1-CT-OS-CT 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 H1-CT-OS-P 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 H2-CT-OS-CT 1 3.83333333e-01 0.0 3. adapted from parm10.dat i.e X-CT-OS-X 1.15/3 N*-CT-OS-CT 1 3.83000000e-01 0.0 -3. taken from parm10.dat N*-CT-OS-CT 1 6.50000000e-01 0.0 2. taken from parm10.dat CI-OS-P -O2 1 2.50000000e-01 0.0 3. adapted from parm10.dat i.e X-OS-P-X 0.75/3 CI-OS-P -OS 1 1.85181000e-01 31.8 -1. taken from parm10.dat CI-OS-P -OS 1 1.25653100e+00 352.0 -2. taken from parm10.dat CI-OS-P -OS 1 3.54858000e-01 357.2 3. taken from parm10.dat CT-OS-P -O2 1 2.50000000e-01 0.0 3. adapted from parm10.dat i.e X-OS-P-X 0.75/3 CT-OS-P -OS 1 2.50000000e-01 0.0 -3. taken from parm10.dat CT-OS-P -OS 1 1.20000000e+00 0.0 2. taken from parm10.dat CJ-OS-P-O2 3 0.75 0.0 3. to alpha C7-OS-P-O2 1 0.29407 358.284 3. zet OL1 X -C7-OH-X 3 0.50 0.0 3. JCC,7,(1986),230 X -C7-OS-X 3 1.15 0.0 3. JCC,7,(1986),230 X -C7-CT-X 9 1.40 0.0 3. JCC,7,(1986),230 CT-C7-OS-P 1 0.15259 162.4967 -3. eps OL1 CT-C7-OS-P 1 0.64681 139.8342 -2. eps OL1 CT-C7-OS-P 1 1.77488 205.9192 1. eps OL1 OH-P -OS-C7 1 0.29407 358.284 -3. zet OL1 OH-P -OS-C7 1 0.97425 350.8820 -2. zet OL1 OH-P -OS-C7 1 0.92887 1.7533 1. zet OL1 OS-P -OS-C7 1 0.29407 358.284 -3. zet OL1 OS-P -OS-C7 1 0.97425 350.8820 -2. zet OL1 OS-P -OS-C7 1 0.92887 1.7533 1. zet OL1 HC-CT-C7-CT 1 0.16 0.0 3. Junmei et al, 1999 HO-OH-C7-CT 1 0.16 0.0 -3. Junmei et al, 1999 HO-OH-C7-CT 1 0.25 0.0 1. Junmei et al, 1999 CT-CT-C7-CT 1 0.18 0.0 -3. Junmei et al, 1999 CT-CT-C7-CT 1 0.25 180.0 -2. Junmei et al, 1999 CT-CT-C7-CT 1 0.20 180.0 1. Junmei et al, 1999 C7-CT-OS-CT 1 0.383 0.0 -3. C7-CT-OS-CT 1 0.1 180.0 2. OS-C7-CT-OS 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-C7-CT-OS 1 1.175 0.0 2. Piotr et al. OS-C7-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-C7-CT-OH 1 1.175 0.0 2. Piotr et al. OS-CT-C7-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-CT-C7-OH 1 1.175 0.0 2. Piotr et al. OH-CT-C7-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OH-CT-C7-OH 1 1.175 0.0 2. Piotr et al. H1-C7-CT-OS 1 0.000 0.0 -3. JCC,7,(1986),230 H1-C7-CT-OS 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-C7-OS 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-C7-OS 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-C7-OH 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-C7-OH 1 0.25 0.0 1. Junmei et al, 1999 H1-C7-CT-OH 1 0.000 0.0 -3. JCC,7,(1986),230 H1-C7-CT-OH 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-C7-OS 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-C7-OS 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-C7-OH 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-C7-OH 1 0.25 0.0 1. Junmei et al, 1999 CJ-CT-C7-CT 1 0.180 0.0 -3.0 CJ-CT-C7-CT 1 0.250 180.0 -2.0 CJ-CT-C7-CT 1 0.200 180.0 1.0 C7-CT-CJ-OS 1 1.178040 190.97653 -1.0 gamma bsc0 C7-CT-CJ-OS 1 0.092102 295.63279 -2.0 gamma bsc0 C7-CT-CJ-OS 1 0.962830 348.09535 3.0 gamma bsc0 C7-CT-CJ-OH 1 1.178040 190.97653 -1.0 gamma bsc0 C7-CT-CJ-OH 1 0.092102 295.63279 -2.0 gamma bsc0 C7-CT-CJ-OH 1 0.962830 348.09535 3.0 gamma bsc0 OS-CT-N*-CK 1 1.18653 43.9252 -1. OL4 chi gua OS-CT-N*-CK 1 1.82910 350.8842 -2. OL4 chi gua OS-CT-N*-CK 1 0.66563 175.4175 3. OL4 chi gua X -CJ-OS-X 3 1.150 0.0 3.0 X -CJ-OH-X 3 0.500 0.0 3.0 X -CJ-CT-X 9 1.400 0.0 3.0 CT-OS-CT-CJ 1 0.383 0.0 -3.0 CT-OS-CT-CJ 1 0.100 180.0 2.0 H1-CJ-CT-OS 1 0.250 0.0 1.0 H1-CJ-CT-OH 1 0.250 0.0 1.0 H1-CT-CJ-OS 1 0.250 0.0 1.0 H1-CT-CJ-OH 1 0.250 0.0 1.0 CJ-CT-CT-CT 1 0.180 0.0 -3.0 CJ-CT-CT-CT 1 0.250 180.0 -2.0 CJ-CT-CT-CT 1 0.200 180.0 1.0 OS-P -OS-CJ 1 0.185181 31.79508 -1.0 alfa bsc0 OS-P -OS-CJ 1 1.256531 351.95960 -2.0 alfa bsc0 OS-P -OS-CJ 1 0.354858 357.24748 3.0 alfa bsc0 OH-P -OS-CJ 1 0.185181 31.79508 -1.0 alfa bsc0 OH-P -OS-CJ 1 1.256531 351.95960 -2.0 alfa bsc0 OH-P -OS-CJ 1 0.354858 357.24748 3.0 alfa bsc0 CT-CT-CJ-OS 1 1.178040 190.97653 -1.0 gamma bsc0 CT-CT-CJ-OS 1 0.092102 295.63279 -2.0 gamma bsc0 CT-CT-CJ-OS 1 0.962830 348.09535 3.0 gamma bsc0 CT-CT-CJ-OH 1 1.178040 190.97653 -1.0 gamma bsc0 CT-CT-CJ-OH 1 0.092102 295.63279 -2.0 gamma bsc0 CT-CT-CJ-OH 1 0.962830 348.09535 3.0 gamma bsc0 CT-CJ-OS-P 1 0.527950 23.57816 -1.0 beta OL1 CT-CJ-OS-P 1 0.091274 223.64797 -2.0 beta OL1 CT-CJ-OS-P 1 0.535535 181.60702 -3.0 beta OL1 CT-CJ-OS-P 1 0.079760 215.18103 4.0 beta OL1 IMPROPER V(kcal.mol-1.rad-1) Phase(deg.) Period Source CB-NA-C -O 1.05000000e+01 180.0 2. adapted from parm10.dat i.e X-X-C-O N2-NA-CA-NC 1.10000000e+00 180.0 2. taken from parm10.dat H5-N*-CK-NB 1.10000000e+00 180.0 2. adapted from parm10.dat i.e X-X-CK-H5 CB-CK-N*-CT 1.00000000e+00 180.0 2. taken from parm10.dat C -CA-NA-H 1.00000000e+00 180.0 2. adapted from parm10.dat i.e X-X-NA-H NONBON R*(ang) Eps(kcal.mol-1) Source C 1.9080 0.08600000 taken from parm10.dat CA 1.9080 0.08600000 taken from parm10.dat CB 1.9080 0.08600000 taken from parm10.dat CI 1.9080 0.10940000 taken from parm10.dat CK 1.9080 0.08600000 taken from parm10.dat CT 1.9080 0.10940000 taken from parm10.dat H 0.6000 0.01570000 taken from parm10.dat H1 1.3870 0.01570000 taken from parm10.dat H2 1.2870 0.01570000 taken from parm10.dat H5 1.3590 0.01500000 taken from parm10.dat HO 0.0000 0.00000000 taken from parm10.dat N* 1.8240 0.17000000 taken from parm10.dat N2 1.8240 0.17000000 taken from parm10.dat NA 1.8240 0.17000000 taken from parm10.dat NB 1.8240 0.17000000 taken from parm10.dat NC 1.8240 0.17000000 taken from parm10.dat O 1.6612 0.21000000 taken from parm10.dat O2 1.6612 0.21000000 taken from parm10.dat OH 1.7210 0.21040000 taken from parm10.dat OS 1.6837 0.17000000 taken from parm10.dat P 2.1000 0.20000000 taken from parm10.dat C7 1.9080 0.1094 Spellmeyer CJ 1.9080 0.1094
Contact the webmaster for help, if required. Monday, April 29, 2024 9:52:07 AM GMT (wattos1)