NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype
580489 2mqt 25049 cing 1-original 1 AMBER distance hydrogen bond simple


#
#  93  RG  H1   160  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  21,2170, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39, 
      rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 &end
#
#  93  RG  N1   160  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  20,2170, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  93  RG  H21  160  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  24,2172, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  93  RG  N2   160  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  23,2172, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  93  RG  O6   160  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  19,2168, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  93  RG  O6   160  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  19,2167, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  94  RG  H1   159  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  55,2139, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  94  RG  N1   159  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  54,2139, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  94  RG  H21  159  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  58,2141, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  94  RG  N2   159  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  57,2141, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  94  RG  O6   159  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  53,2137, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  94  RG  O6   159  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  53,2136, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  95  RG  H1   158  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  89,2108, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  95  RG  N1   158  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  88,2108, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  95  RG  H21  158  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  92,2110, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  95  RG  N2   158  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  91,2110, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  95  RG  O6   158  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  87,2106, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  95  RG  O6   158  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=  87,2105, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  96  RC  N3   157  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 124,2073, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  96  RC  N3   157  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 124,2072, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  96  RC  O2   157  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 126,2076, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  96  RC  O2   157  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 126,2075, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  96  RC  H41  157  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 122,2071, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  96  RC  N4   157  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 121,2071, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  97  RG  H1    156  RU  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 154,2045, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  97  RG  N1    156  RU  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 153,2045, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  97  RG  O6    156  RU  H3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 152,2043, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  97  RG  O6    156  RU  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 152,2042, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  99  RG  H1   154  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 221,1979, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  99  RG  N1   154  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 220,1979, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  99  RG  H21  154  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 224,1981, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  99  RG  N2   154  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 223,1981, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  99  RG  O6   154  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 219,1977, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  99  RG  O6   154  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 219,1976, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  100  RG  H1    153  RU  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 255,1950, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  100  RG  N1    153  RU  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 254,1950, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  100  RG  O6    153  RU  H3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 253,1948, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  100  RG  O6    153  RU  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 253,1947, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  101  RG  H1   152  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 289,1918, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  101  RG  N1   152  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 288,1918, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  101  RG  H21  152  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 292,1920, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  101  RG  N2   152  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 291,1920, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  101  RG  O6   152  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 287,1916, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  101  RG  O6   152  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 287,1915, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  102  RU O2   151  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 325,1883, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  102  RU O2   151  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 325,1882, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  102  RU H3   151  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 323,1881, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  102  RU N3   151  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 322,1881, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  103  RC  N3   150  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 354,1849, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  103  RC  N3   150  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 354,1848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  103  RC  O2   150  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 356,1852, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  103  RC  O2   150  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 356,1851, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  103  RC  H41  150  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 352,1847, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  103  RC  N4   150  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 351,1847, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  104  RU O2   149  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 386,1815, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  104  RU O2   149  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 386,1814, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  104  RU H3   149  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 384,1813, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  104  RU N3   149  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 383,1813, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  105  RC  N3   148  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 415,1781, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  105  RC  N3   148  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 415,1780, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  105  RC  O2   148  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 417,1784, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  105  RC  O2   148  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 417,1783, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  105  RC  H41  148  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 413,1779, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  105  RC  N4   148  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 412,1779, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  106  RC  N3   147  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 446,1747, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  106  RC  N3   147  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 446,1746, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  106  RC  O2   147  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 448,1750, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  106  RC  O2   147  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 448,1749, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  106  RC  H41  147  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 444,1745, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  106  RC  N4   147  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 443,1745, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 146  RU  HO2'     108  RC  O2      2.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1725, 509, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
# 146  RU  O2'    108  RC  HO2'      2.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1724, 515, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
# 145  RU  O2    109  RU HO2'        2.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1689, 545, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50,  &end
#
#   112  RG  H1    144  RU  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 634,1659, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#   112  RG  N1    144  RU  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 633,1659, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#   112  RG  O6    144  RU  H3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 632,1657, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#   112  RG  O6    144  RU  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 632,1656, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  113  RU  H3  143  RA  N1      1.89  1.00E+00
 (#U113-A143)
 &rst
  ixpk= 0, nxpk= 0, iat= 668,1625, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  113  RU  N3  143  RA  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 667,1625, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  113  RU  O4  143  RA  H61     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 666,1623, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  113  RU  O4  143  RA  N6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 666,1622, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  114  RG  H1   142  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 698,1594, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  114  RG  N1   142  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 697,1594, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  114  RG  H21  142  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 701,1596, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  114  RG  N2   142  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 700,1596, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  114  RG  O6   142  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 696,1592, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  114  RG  O6   142  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 696,1591, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  115  RA   N1  141  RU H3      1.89  1.00E+00
 (#A115-U141)
 &rst
  ixpk= 0, nxpk= 0, iat= 733,1563, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  115  RA   N1  141  RU N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 733,1562, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  115  RA   H61 141  RU O4      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 731,1561, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  115  RA   N6  141  RU O4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 730,1561, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  116  RU  O4   140  RU  H3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 763,1533, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  116  RU  O4   140  RU  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 763,1532, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  116  RU  H3   140  RU  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 765,1535, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  116  RU  N3   140  RU  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 764,1535, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  117  RU  O2   139  RU  H3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 797,1503, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  117  RU  O2   139  RU  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 797,1502, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  117  RU  H3   139  RU  O4      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 795,1501, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  117  RU  N3   139  RU  O4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 794,1501, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  118  RG  H1   138  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 825,1473, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  118  RG  N1   138  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 824,1473, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  118  RG  H21  138  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 828,1475, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  118  RG  N2   138  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 827,1475, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  118  RG  O6   138  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 823,1471, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  118  RG  O6   138  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 823,1470, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  119  RA   N1  137  RU H3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 860,1442, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  119  RA   N1  137  RU N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 860,1441, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  119  RA   H61 137  RU O4      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 858,1440, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  119  RA   N6  137  RU O4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 857,1440, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  120  RC  N3   136  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 893,1408, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  120  RC  N3   136  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 893,1407, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  120  RC  O2   136  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 895,1411, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  120  RC  O2   136  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 895,1410, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  120  RC  H41  136  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 891,1406, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  120  RC  N4   136  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 890,1406, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  121  RU O2   135  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 925,1374, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  121  RU O2   135  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 925,1373, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  121  RU H3   135  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 923,1372, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  121  RU N3   135  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 922,1372, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  123  RC  N3   134  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 987,1340, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  123  RC  N3   134  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 987,1339, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  123  RC  O2   134  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 989,1343, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  123  RC  O2   134  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 989,1342, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  123  RC  H41  134  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 985,1338, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  123  RC  N4   134  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat= 984,1338, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  124  RC  N3   133  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1018,1306, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  124  RC  N3   133  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1018,1305, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  124  RC  O2   133  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1020,1309, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  124  RC  O2   133  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1020,1308, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  124  RC  H41  133  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1016,1304, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  124  RC  N4   133  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1015,1304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  125  RC  N3   132  RG  H1      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1049,1272, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  125  RC  N3   132  RG  N1      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1049,1271, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  125  RC  O2   132  RG  H21     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1051,1275, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  125  RC  O2   132  RG  N2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1051,1274, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  125  RC  H41  132  RG  O6      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1047,1270, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  125  RC  N4   132  RG  O6      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1046,1270, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  126  RG  H1   131  RC  N3      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1079,1242, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  126  RG  N1   131  RC  N3      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1078,1242, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  126  RG  H21  131  RC  O2      1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1082,1244, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  126  RG  N2   131  RC  O2      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1081,1244, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
#  126  RG  O6   131  RC  H41     1.89  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1077,1240, r1= 1.30, r2= 1.80, r3= 1.89, r4= 2.39,  &end
#
#  126  RG  O6   131  RC  N4      3.00  1.00E+00
 &rst
  ixpk= 0, nxpk= 0, iat=1077,1239, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#


Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Monday, April 29, 2024 2:16:05 PM GMT (wattos1)