# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:15:03 2022
#   Inital geometry file: a 330 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 G9R  G9R  'None                     '  ligand  135  65  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G9R
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 G9R  MG   MG  MG    -1   1.135  139.8786  220.2893  166.4098
 G9R  CHA  C   C      0  -0.038  138.6919  217.0895  166.7868
 G9R  CHB  C   C      0  -0.490  139.6321  220.7273  169.7525
 G9R  CHC  C   C      0  -0.468  141.0130  223.4526  166.0065
 G9R  CHD  C   C      0  -0.463  139.7709  219.8891  162.9747
 G9R  NA   N   N      0  -0.692  139.3080  219.0376  168.0328
 G9R  C1A  C   C      0   0.421  138.8915  217.7396  167.9751
 G9R  C2A  C   C      0  -0.363  138.7272  217.1762  169.3633
 G9R  C3A  C   C      0  -0.335  138.5970  218.4543  170.2022
 G9R  C4A  C   C      0   0.447  139.2409  219.4806  169.2979
 G9R  CMA  C   CH3    0  -0.647  137.1462  218.8343  170.4944
 G9R  CAA  C   CH2    0  -0.442  139.9678  216.3643  169.7663
 G9R  CBA  C   CH2    0  -0.562  139.7235  215.5997  171.0647
 G9R  CGA  C   C      0   0.588  140.9229  214.8492  171.5827
 G9R  O1A  O   O      0  -0.449  141.2918  214.8576  172.7310
 G9R  O2A  O   O2     0  -0.449  141.5160  214.1450  170.6285
 G9R  NB   N   N      0  -0.800  140.2935  221.8234  167.6675
 G9R  C1B  C   C      0   0.402  140.1332  221.7991  169.0044
 G9R  C2B  C   CR5    0   0.039  140.5324  223.0691  169.5684
 G9R  C3B  C   CR5    0  -0.112  140.9324  223.8466  168.5102
 G9R  C4B  C   C      0   0.424  140.7693  223.0516  167.3063
 G9R  CMB  C   CH3    0  -0.765  140.4807  223.3841  171.0210
 G9R  CAB  C   C1     0   0.068  141.4136  225.2147  168.6298
 G9R  NC   N   N      0  -0.761  140.3472  221.4486  164.7738
 G9R  C1C  C   C      0   0.388  140.8027  222.7165  164.8256
 G9R  C2C  C   C      0  -0.019  141.0093  223.2279  163.4941
 G9R  C3C  C   C      0   0.044  140.6510  222.2241  162.6350
 G9R  C4C  C   C      0   0.360  140.2352  221.1130  163.4547
 G9R  CMC  C   CH3    0  -0.763  141.4881  224.5990  163.1610
 G9R  CAC  C   CH2    0  -0.544  140.6141  222.2667  161.1427
 G9R  CBC  C   CH3    0  -0.653  139.2525  222.7144  160.6096
 G9R  ND   N   N      0  -0.796  139.3985  218.8266  165.1213
 G9R  C1D  C   C      0   0.355  139.3576  218.8050  163.7433
 G9R  C2D  C   CR5    0  -0.015  138.8224  217.5541  163.2792
 G9R  C3D  C   CR55   0  -0.051  138.5484  216.8433  164.4361
 G9R  C4D  C   C      0   0.384  138.9215  217.6627  165.5221
 G9R  CMD  C   CH3    0  -0.766  138.6324  217.1415  161.8638
 G9R  CAD  C   CR5    0   0.328  137.9842  215.6204  164.9642
 G9R  OBD  O   O      0  -0.383  137.5162  214.6625  164.3939
 G9R  CBD  C   CR15   0  -0.647  138.0728  215.7257  166.5237
 G9R  CGD  C   C      0   0.617  138.9069  214.5568  167.0011
 G9R  O1D  O   O      0  -0.430  140.0231  214.3330  166.6056
 G9R  O2D  O   O2     0  -0.439  138.2627  213.8138  167.8829
 G9R  CED  C   CH3    0  -0.440  138.9388  212.6684  168.4078
 G9R  C1   C   CH2    0  -0.238  142.6160  213.2881  171.0005
 G9R  C2   C   C1     0  -0.339  143.0107  212.4952  169.7999
 G9R  C3   C   C      0   0.158  142.4988  211.3142  169.4393
 G9R  C4   C   CH3    0  -0.747  141.4138  210.5967  170.1845
 G9R  C5   C   CH2    0  -0.494  143.0060  210.6134  168.2097
 G9R  C6   C   CH2    0  -0.445  141.9816  210.5437  167.0747
 G9R  C7   C   CH2    0  -0.401  142.5344  209.8914  165.8077
 G9R  C8   C   CH1    0  -0.244  143.0928  208.4739  165.9700
 G9R  C9   C   CH3    0  -0.652  143.6815  207.9994  164.6441
 G9R  C10  C   CH2    0  -0.407  142.0456  207.4878  166.4942
 G9R  C11  C   CH2    0  -0.423  142.6293  206.1853  167.0312
 G9R  C12  C   CH2    0  -0.410  141.5530  205.2069  167.4838
 G9R  C13  C   CH1    0  -0.224  142.0796  203.9095  168.1018
 G9R  C14  C   CH3    0  -0.657  140.9205  202.9614  168.4025
 G9R  C15  C   CH2    0  -0.422  142.9543  204.1365  169.3425
 G9R  C16  C   CH2    0  -0.434  142.2995  204.9414  170.4606
 G9R  C17  C   CH2    0  -0.389  143.1774  205.0422  171.7021
 G9R  C18  C   CH1    0  -0.227  142.5452  205.8066  172.8673
 G9R  C19  C   CH3    0  -0.659  142.3129  207.2764  172.5301
 G9R  C20  C   CH3    0  -0.649  143.4066  205.6801  174.1195
 G9R  OBB  O   O      0  -0.385  141.7658  225.9266  167.7133
 G9R  H1   H   H      0   0.260  139.5236  220.8915  170.8173
 G9R  H2   H   H      0   0.265  141.3828  224.4599  165.8788
 G9R  H3   H   H      0   0.263  139.7168  219.7746  161.8985
 G9R  H4   H   HCH3   0   0.242  137.0877  219.7873  171.0200
 G9R  H5   H   HCH3   0   0.233  136.5668  218.9182  169.5735
 G9R  H6   H   HCH3   0   0.243  136.6759  218.0749  171.1198
 G9R  H7   H   HCH2   0   0.262  140.2423  215.6705  168.9748
 G9R  H8   H   HCH2   0   0.254  140.8168  217.0452  169.8790
 G9R  H9   H   HCH2   0   0.269  139.3870  216.2677  171.8580
 G9R  H10  H   HCH2   0   0.278  138.9194  214.8732  170.9034
 G9R  H11  H   HCH3   0   0.263  141.1016  222.6895  171.5893
 G9R  H12  H   HCH3   0   0.264  140.8199  224.3915  171.2477
 G9R  H13  H   HCH3   0   0.262  139.4621  223.2839  171.3998
 G9R  H15  H   H      0   0.195  141.4429  225.5967  169.6634
 G9R  H16  H   HCH3   0   0.252  141.6891  224.7032  162.0958
 G9R  H17  H   HCH3   0   0.248  140.7493  225.3578  163.4273
 G9R  H18  H   HCH3   0   0.245  142.4071  224.8484  163.6942
 G9R  H19  H   HCH2   0   0.248  141.3855  222.9472  160.7765
 G9R  H20  H   HCH2   0   0.242  140.8622  221.2866  160.7289
 G9R  H21  H   HCH3   0   0.231  139.2512  222.7400  159.5196
 G9R  H22  H   HCH3   0   0.225  138.4602  222.0365  160.9293
 G9R  H23  H   HCH3   0   0.227  139.0029  223.7126  160.9700
 G9R  H24  H   HCH3   0   0.258  137.9835  216.2712  161.7933
 G9R  H25  H   HCH3   0   0.254  138.1979  217.9420  161.2647
 G9R  H26  H   HCH3   0   0.259  139.5875  216.8797  161.4035
 G9R  H27  H   HCR5   0   0.322  137.0623  215.6578  166.9375
 G9R  H28  H   HCH3   0   0.256  138.2675  212.2399  169.1459
 G9R  H29  H   HCH3   0   0.247  139.1353  211.9356  167.6252
 G9R  H30  H   HCH3   0   0.243  139.8772  212.9461  168.8858
 G9R  H31  H   HCH2   0   0.249  143.4491  213.9042  171.3438
 G9R  H32  H   HCH2   0   0.242  142.3122  212.6514  171.8326
 G9R  H33  H   H      0   0.240  143.7828  212.9308  169.1733
 G9R  H34  H   HCH3   0   0.252  140.5146  210.5112  169.5706
 G9R  H35  H   HCH3   0   0.252  141.7241  209.5748  170.4148
 G9R  H36  H   HCH3   0   0.246  141.1240  211.0810  171.1146
 G9R  H37  H   HCH2   0   0.234  143.9083  211.1131  167.8462
 G9R  H38  H   HCH2   0   0.234  143.3014  209.5979  168.4937
 G9R  H39  H   HCH2   0   0.223  141.0872  210.0112  167.4070
 G9R  H40  H   HCH2   0   0.229  141.6530  211.5584  166.8314
 G9R  H41  H   HCH2   0   0.214  141.7440  209.8758  165.0489
 G9R  H42  H   HCH2   0   0.215  143.3275  210.5302  165.4043
 G9R  H43  H   HCH1   0   0.211  143.9137  208.5102  166.6966
 G9R  H44  H   HCH3   0   0.226  144.1327  207.0102  164.7283
 G9R  H45  H   HCH3   0   0.210  142.9083  207.9443  163.8736
 G9R  H46  H   HCH3   0   0.222  144.4559  208.6809  164.2870
 G9R  H47  H   HCH2   0   0.220  141.4682  207.9469  167.3029
 G9R  H48  H   HCH2   0   0.203  141.3236  207.2768  165.6960
 G9R  H49  H   HCH2   0   0.211  143.2562  205.6993  166.2764
 G9R  H50  H   HCH2   0   0.212  143.2954  206.4274  167.8657
 G9R  H51  H   HCH2   0   0.205  140.8823  205.7047  168.1935
 G9R  H52  H   HCH2   0   0.215  140.9278  204.9509  166.6214
 G9R  H53  H   HCH1   0   0.210  142.7149  203.4228  167.3512
 G9R  H54  H   HCH3   0   0.220  141.2747  202.0206  168.8281
 G9R  H55  H   HCH3   0   0.214  140.2166  203.4006  169.1122
 G9R  H56  H   HCH3   0   0.222  140.3615  202.7246  167.4954
 G9R  H57  H   HCH2   0   0.213  143.2541  203.1578  169.7336
 G9R  H58  H   HCH2   0   0.216  143.8850  204.6331  169.0518
 G9R  H59  H   HCH2   0   0.217  142.0647  205.9451  170.0955
 G9R  H60  H   HCH2   0   0.210  141.3427  204.4882  170.7391
 G9R  H61  H   HCH2   0   0.210  143.4281  204.0301  172.0386
 G9R  H62  H   HCH2   0   0.200  144.1301  205.5189  171.4410
 G9R  H63  H   HCH1   0   0.206  141.5720  205.3469  173.0795
 G9R  H64  H   HCH3   0   0.223  141.8894  207.8136  173.3807
 G9R  H65  H   HCH3   0   0.209  143.2543  207.7662  172.2671
 G9R  H66  H   HCH3   0   0.228  141.6278  207.4071  171.6917
 G9R  H67  H   HCH3   0   0.221  142.9511  206.1901  174.9701
 G9R  H68  H   HCH3   0   0.221  143.5537  204.6352  174.3984
 G9R  H69  H   HCH3   0   0.210  144.3938  206.1216  173.9604
 G9R  H14  H   H      0   0.274  137.8382  216.5419  169.4352
 G9R  H70  H   H      0   0.272  139.1388  218.3789  171.1481

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 G9R  MG   NB   single    2.027  0.020  2.027
 G9R  MG   ND   single    2.008  0.020  2.008
 G9R  CHA  C1A  single    1.369  0.020  1.369
 G9R  CHA  C4D  double    1.407  0.020  1.407
 G9R  CHA  CBD  single    1.521  0.020  1.521
 G9R  CHB  C4A  double    1.383  0.020  1.383
 G9R  CHB  C1B  single    1.400  0.020  1.400
 G9R  CHC  C4B  single    1.382  0.020  1.382
 G9R  CHC  C1C  double    1.407  0.020  1.407
 G9R  CHD  C4C  single    1.394  0.020  1.394
 G9R  CHD  C1D  double    1.392  0.020  1.392
 G9R  NA   C1A  double    1.364  0.020  1.364
 G9R  NA   C4A  single    1.342  0.020  1.342
 G9R  C1A  C2A  single    1.507  0.020  1.507
 G9R  C2A  C3A  single    1.534  0.020  1.534
 G9R  C2A  CAA  single    1.536  0.020  1.536
 G9R  C3A  C4A  single    1.512  0.020  1.512
 G9R  C3A  CMA  single    1.528  0.020  1.528
 G9R  CAA  CBA  single    1.527  0.020  1.527
 G9R  CBA  CGA  single    1.507  0.020  1.507
 G9R  CGA  O1A  double    1.206  0.020  1.206
 G9R  CGA  O2A  single    1.326  0.020  1.326
 G9R  O2A  C1   single    1.443  0.020  1.443
 G9R  NB   C1B  aromatic  1.347  0.020  1.347
 G9R  NB   C4B  aromatic  1.366  0.020  1.366
 G9R  C1B  C2B  single    1.446  0.020  1.446
 G9R  C2B  C3B  aromatic  1.373  0.020  1.373
 G9R  C2B  CMB  single    1.487  0.020  1.487
 G9R  C3B  C4B  single    1.452  0.020  1.452
 G9R  C3B  CAB  single    1.455  0.020  1.455
 G9R  CAB  OBB  double    1.213  0.020  1.213
 G9R  NC   C1C  single    1.348  0.020  1.348
 G9R  NC   C4C  double    1.366  0.020  1.366
 G9R  C1C  C2C  single    1.441  0.020  1.441
 G9R  C2C  C3C  double    1.369  0.020  1.369
 G9R  C2C  CMC  single    1.490  0.020  1.490
 G9R  C3C  C4C  single    1.442  0.020  1.442
 G9R  C3C  CAC  single    1.493  0.020  1.493
 G9R  CAC  CBC  single    1.529  0.020  1.529
 G9R  ND   C1D  single    1.379  0.020  1.379
 G9R  ND   C4D  single    1.320  0.020  1.320
 G9R  C1D  C2D  single    1.438  0.020  1.438
 G9R  C2D  C3D  double    1.385  0.020  1.385
 G9R  C2D  CMD  single    1.487  0.020  1.487
 G9R  C3D  C4D  single    1.411  0.020  1.411
 G9R  C3D  CAD  single    1.447  0.020  1.447
 G9R  CAD  OBD  double    1.209  0.020  1.209
 G9R  CAD  CBD  single    1.566  0.020  1.566
 G9R  CBD  CGD  single    1.513  0.020  1.513
 G9R  CGD  O1D  double    1.205  0.020  1.205
 G9R  CGD  O2D  single    1.321  0.020  1.321
 G9R  O2D  CED  single    1.430  0.020  1.430
 G9R  C1   C2   single    1.492  0.020  1.492
 G9R  C2   C3   double    1.337  0.020  1.337
 G9R  C3   C4   single    1.499  0.020  1.499
 G9R  C3   C5   single    1.503  0.020  1.503
 G9R  C5   C6   single    1.531  0.020  1.531
 G9R  C6   C7   single    1.529  0.020  1.529
 G9R  C7   C8   single    1.532  0.020  1.532
 G9R  C8   C9   single    1.526  0.020  1.526
 G9R  C8   C10  single    1.531  0.020  1.531
 G9R  C10  C11  single    1.525  0.020  1.525
 G9R  C11  C12  single    1.523  0.020  1.523
 G9R  C12  C13  single    1.531  0.020  1.531
 G9R  C13  C14  single    1.527  0.020  1.527
 G9R  C13  C15  single    1.535  0.020  1.535
 G9R  C15  C16  single    1.525  0.020  1.525
 G9R  C16  C17  single    1.524  0.020  1.524
 G9R  C17  C18  single    1.530  0.020  1.530
 G9R  C18  C19  single    1.526  0.020  1.526
 G9R  C18  C20  single    1.525  0.020  1.525
 G9R  CHB  H1   single    0.930  0.020  1.080
 G9R  CHC  H2   single    0.930  0.020  1.080
 G9R  CHD  H3   single    0.930  0.020  1.080
 G9R  CMA  H4   single    0.970  0.020  1.090
 G9R  CMA  H5   single    0.970  0.020  1.090
 G9R  CMA  H6   single    0.970  0.020  1.090
 G9R  CAA  H7   single    0.970  0.020  1.090
 G9R  CAA  H8   single    0.970  0.020  1.090
 G9R  CBA  H9   single    0.970  0.020  1.090
 G9R  CBA  H10  single    0.970  0.020  1.090
 G9R  CMB  H11  single    0.970  0.020  1.090
 G9R  CMB  H12  single    0.970  0.020  1.090
 G9R  CMB  H13  single    0.970  0.020  1.090
 G9R  CAB  H15  single    0.930  0.020  1.080
 G9R  CMC  H16  single    0.970  0.020  1.090
 G9R  CMC  H17  single    0.970  0.020  1.090
 G9R  CMC  H18  single    0.970  0.020  1.090
 G9R  CAC  H19  single    0.970  0.020  1.090
 G9R  CAC  H20  single    0.970  0.020  1.090
 G9R  CBC  H21  single    0.970  0.020  1.090
 G9R  CBC  H22  single    0.970  0.020  1.090
 G9R  CBC  H23  single    0.970  0.020  1.090
 G9R  CMD  H24  single    0.970  0.020  1.090
 G9R  CMD  H25  single    0.970  0.020  1.090
 G9R  CMD  H26  single    0.970  0.020  1.090
 G9R  CBD  H27  single    0.970  0.020  1.090
 G9R  CED  H28  single    0.970  0.020  1.090
 G9R  CED  H29  single    0.970  0.020  1.090
 G9R  CED  H30  single    0.970  0.020  1.090
 G9R  C1   H31  single    0.970  0.020  1.090
 G9R  C1   H32  single    0.970  0.020  1.090
 G9R  C2   H33  single    0.930  0.020  1.080
 G9R  C4   H34  single    0.970  0.020  1.090
 G9R  C4   H35  single    0.970  0.020  1.090
 G9R  C4   H36  single    0.970  0.020  1.090
 G9R  C5   H37  single    0.970  0.020  1.090
 G9R  C5   H38  single    0.970  0.020  1.090
 G9R  C6   H39  single    0.970  0.020  1.090
 G9R  C6   H40  single    0.970  0.020  1.090
 G9R  C7   H41  single    0.970  0.020  1.090
 G9R  C7   H42  single    0.970  0.020  1.090
 G9R  C8   H43  single    0.970  0.020  1.090
 G9R  C9   H44  single    0.970  0.020  1.090
 G9R  C9   H45  single    0.970  0.020  1.090
 G9R  C9   H46  single    0.970  0.020  1.090
 G9R  C10  H47  single    0.970  0.020  1.090
 G9R  C10  H48  single    0.970  0.020  1.090
 G9R  C11  H49  single    0.970  0.020  1.090
 G9R  C11  H50  single    0.970  0.020  1.090
 G9R  C12  H51  single    0.970  0.020  1.090
 G9R  C12  H52  single    0.970  0.020  1.090
 G9R  C13  H53  single    0.970  0.020  1.090
 G9R  C14  H54  single    0.970  0.020  1.090
 G9R  C14  H55  single    0.970  0.020  1.090
 G9R  C14  H56  single    0.970  0.020  1.090
 G9R  C15  H57  single    0.970  0.020  1.090
 G9R  C15  H58  single    0.970  0.020  1.090
 G9R  C16  H59  single    0.970  0.020  1.090
 G9R  C16  H60  single    0.970  0.020  1.090
 G9R  C17  H61  single    0.970  0.020  1.090
 G9R  C17  H62  single    0.970  0.020  1.090
 G9R  C18  H63  single    0.970  0.020  1.090
 G9R  C19  H64  single    0.970  0.020  1.090
 G9R  C19  H65  single    0.970  0.020  1.090
 G9R  C19  H66  single    0.970  0.020  1.090
 G9R  C20  H67  single    0.970  0.020  1.090
 G9R  C20  H68  single    0.970  0.020  1.090
 G9R  C20  H69  single    0.970  0.020  1.090
 G9R  C2A  H14  single    0.970  0.020  1.090
 G9R  C3A  H70  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 G9R  ND   MG   NB   177.17  3.000
 G9R  CBD  CHA  C4D  106.04  3.000
 G9R  CBD  CHA  C1A  129.45  3.000
 G9R  C4D  CHA  C1A  124.24  3.000
 G9R  H1   CHB  C1B  116.44  3.000
 G9R  H1   CHB  C4A  115.56  3.000
 G9R  C1B  CHB  C4A  128.00  3.000
 G9R  H2   CHC  C1C  116.07  3.000
 G9R  H2   CHC  C4B  116.23  3.000
 G9R  C1C  CHC  C4B  127.67  3.000
 G9R  H3   CHD  C1D  116.84  3.000
 G9R  H3   CHD  C4C  116.82  3.000
 G9R  C1D  CHD  C4C  126.34  3.000
 G9R  C4A  NA   C1A  109.79  3.000
 G9R  C2A  C1A  NA   110.48  3.000
 G9R  C2A  C1A  CHA  127.30  3.000
 G9R  NA   C1A  CHA  122.21  3.000
 G9R  H14  C2A  CAA  109.42  3.000
 G9R  H14  C2A  C3A  112.21  3.000
 G9R  CAA  C2A  C3A  111.42  3.000
 G9R  H14  C2A  C1A  111.45  3.000
 G9R  CAA  C2A  C1A  110.55  3.000
 G9R  C3A  C2A  C1A  101.62  3.000
 G9R  H70  C3A  CMA  108.81  3.000
 G9R  H70  C3A  C4A  110.70  3.000
 G9R  CMA  C3A  C4A  110.48  3.000
 G9R  H70  C3A  C2A  111.95  3.000
 G9R  CMA  C3A  C2A  113.10  3.000
 G9R  C4A  C3A  C2A  101.67  3.000
 G9R  C3A  C4A  NA   111.17  3.000
 G9R  C3A  C4A  CHB  122.39  3.000
 G9R  NA   C4A  CHB  126.37  3.000
 G9R  H6   CMA  H5   107.97  3.000
 G9R  H6   CMA  H4   108.01  3.000
 G9R  H5   CMA  H4   108.13  3.000
 G9R  H6   CMA  C3A  110.24  3.000
 G9R  H5   CMA  C3A  111.22  3.000
 G9R  H4   CMA  C3A  111.14  3.000
 G9R  H8   CAA  H7   106.03  3.000
 G9R  H8   CAA  CBA  110.38  3.000
 G9R  H7   CAA  CBA  109.86  3.000
 G9R  H8   CAA  C2A  108.95  3.000
 G9R  H7   CAA  C2A  110.49  3.000
 G9R  CBA  CAA  C2A  111.01  3.000
 G9R  H10  CBA  H9   106.67  3.000
 G9R  H10  CBA  CGA  107.73  3.000
 G9R  H9   CBA  CGA  107.50  3.000
 G9R  H10  CBA  CAA  108.92  3.000
 G9R  H9   CBA  CAA  111.19  3.000
 G9R  CGA  CBA  CAA  114.49  3.000
 G9R  O2A  CGA  O1A  123.51  3.000
 G9R  O2A  CGA  CBA  111.91  3.000
 G9R  O1A  CGA  CBA  124.56  3.000
 G9R  C1   O2A  CGA  118.08  3.000
 G9R  C4B  NB   C1B  108.68  3.000
 G9R  C4B  NB   MG   126.01  3.000
 G9R  C1B  NB   MG   125.31  3.000
 G9R  C2B  C1B  NB   109.78  3.000
 G9R  C2B  C1B  CHB  124.26  3.000
 G9R  NB   C1B  CHB  125.94  3.000
 G9R  CMB  C2B  C3B  130.03  3.000
 G9R  CMB  C2B  C1B  123.87  3.000
 G9R  C3B  C2B  C1B  106.10  3.000
 G9R  CAB  C3B  C4B  128.32  3.000
 G9R  CAB  C3B  C2B  124.44  3.000
 G9R  C4B  C3B  C2B  107.24  3.000
 G9R  C3B  C4B  NB   108.20  3.000
 G9R  C3B  C4B  CHC  126.96  3.000
 G9R  NB   C4B  CHC  124.83  3.000
 G9R  H13  CMB  H12  107.70  3.000
 G9R  H13  CMB  H11  106.97  3.000
 G9R  H12  CMB  H11  107.68  3.000
 G9R  H13  CMB  C2B  110.61  3.000
 G9R  H12  CMB  C2B  112.90  3.000
 G9R  H11  CMB  C2B  110.73  3.000
 G9R  H15  CAB  OBB  119.83  3.000
 G9R  H15  CAB  C3B  114.31  3.000
 G9R  OBB  CAB  C3B  125.86  3.000
 G9R  C4C  NC   C1C  107.21  3.000
 G9R  C2C  C1C  NC   110.28  3.000
 G9R  C2C  C1C  CHC  124.63  3.000
 G9R  NC   C1C  CHC  125.07  3.000
 G9R  CMC  C2C  C3C  128.21  3.000
 G9R  CMC  C2C  C1C  125.39  3.000
 G9R  C3C  C2C  C1C  106.38  3.000
 G9R  CAC  C3C  C4C  125.65  3.000
 G9R  CAC  C3C  C2C  127.78  3.000
 G9R  C4C  C3C  C2C  106.48  3.000
 G9R  C3C  C4C  NC   109.63  3.000
 G9R  C3C  C4C  CHD  125.22  3.000
 G9R  NC   C4C  CHD  125.14  3.000
 G9R  H18  CMC  H17  106.97  3.000
 G9R  H18  CMC  H16  107.49  3.000
 G9R  H17  CMC  H16  107.27  3.000
 G9R  H18  CMC  C2C  111.82  3.000
 G9R  H17  CMC  C2C  111.56  3.000
 G9R  H16  CMC  C2C  111.47  3.000
 G9R  H20  CAC  H19  105.77  3.000
 G9R  H20  CAC  CBC  109.44  3.000
 G9R  H19  CAC  CBC  109.24  3.000
 G9R  H20  CAC  C3C  110.32  3.000
 G9R  H19  CAC  C3C  109.60  3.000
 G9R  CBC  CAC  C3C  112.25  3.000
 G9R  H23  CBC  H22  107.81  3.000
 G9R  H23  CBC  H21  107.98  3.000
 G9R  H22  CBC  H21  107.86  3.000
 G9R  H23  CBC  CAC  110.90  3.000
 G9R  H22  CBC  CAC  111.27  3.000
 G9R  H21  CBC  CAC  110.88  3.000
 G9R  C4D  ND   C1D  106.20  3.000
 G9R  C4D  ND   MG   122.27  3.000
 G9R  C1D  ND   MG   131.30  3.000
 G9R  C2D  C1D  ND   110.32  3.000
 G9R  C2D  C1D  CHD  127.59  3.000
 G9R  ND   C1D  CHD  122.07  3.000
 G9R  CMD  C2D  C3D  128.87  3.000
 G9R  CMD  C2D  C1D  126.62  3.000
 G9R  C3D  C2D  C1D  104.51  3.000
 G9R  CAD  C3D  C4D  108.25  3.000
 G9R  CAD  C3D  C2D  144.67  3.000
 G9R  C4D  C3D  C2D  107.01  3.000
 G9R  C3D  C4D  ND   111.96  3.000
 G9R  C3D  C4D  CHA  114.33  3.000
 G9R  ND   C4D  CHA  133.70  3.000
 G9R  H26  CMD  H25  107.04  3.000
 G9R  H26  CMD  H24  107.62  3.000
 G9R  H25  CMD  H24  108.30  3.000
 G9R  H26  CMD  C2D  110.86  3.000
 G9R  H25  CMD  C2D  111.74  3.000
 G9R  H24  CMD  C2D  111.10  3.000
 G9R  CBD  CAD  OBD  123.03  3.000
 G9R  CBD  CAD  C3D  106.54  3.000
 G9R  OBD  CAD  C3D  130.43  3.000
 G9R  H27  CBD  CGD  109.99  3.000
 G9R  H27  CBD  CAD  108.68  3.000
 G9R  CGD  CBD  CAD  107.07  3.000
 G9R  H27  CBD  CHA  111.48  3.000
 G9R  CGD  CBD  CHA  114.45  3.000
 G9R  CAD  CBD  CHA  104.81  3.000
 G9R  O2D  CGD  O1D  124.50  3.000
 G9R  O2D  CGD  CBD  112.11  3.000
 G9R  O1D  CGD  CBD  123.39  3.000
 G9R  CED  O2D  CGD  117.71  3.000
 G9R  H30  CED  H29  109.34  3.000
 G9R  H30  CED  H28  109.57  3.000
 G9R  H29  CED  H28  109.53  3.000
 G9R  H30  CED  O2D  111.36  3.000
 G9R  H29  CED  O2D  111.11  3.000
 G9R  H28  CED  O2D  105.86  3.000
 G9R  H32  C1   H31  107.58  3.000
 G9R  H32  C1   C2   112.17  3.000
 G9R  H31  C1   C2   110.56  3.000
 G9R  H32  C1   O2A  109.32  3.000
 G9R  H31  C1   O2A  109.13  3.000
 G9R  C2   C1   O2A  108.04  3.000
 G9R  H33  C2   C3   118.11  3.000
 G9R  H33  C2   C1   116.06  3.000
 G9R  C3   C2   C1   125.83  3.000
 G9R  C5   C3   C4   115.32  3.000
 G9R  C5   C3   C2   120.21  3.000
 G9R  C4   C3   C2   124.46  3.000
 G9R  H36  C4   H35  108.17  3.000
 G9R  H36  C4   H34  107.22  3.000
 G9R  H35  C4   H34  106.21  3.000
 G9R  H36  C4   C3   113.88  3.000
 G9R  H35  C4   C3   110.29  3.000
 G9R  H34  C4   C3   110.73  3.000
 G9R  H38  C5   H37  106.70  3.000
 G9R  H38  C5   C6   109.31  3.000
 G9R  H37  C5   C6   109.06  3.000
 G9R  H38  C5   C3   108.13  3.000
 G9R  H37  C5   C3   109.71  3.000
 G9R  C6   C5   C3   113.70  3.000
 G9R  H40  C6   H39  105.89  3.000
 G9R  H40  C6   C7   108.67  3.000
 G9R  H39  C6   C7   109.89  3.000
 G9R  H40  C6   C5   108.89  3.000
 G9R  H39  C6   C5   110.16  3.000
 G9R  C7   C6   C5   113.08  3.000
 G9R  H42  C7   H41  105.99  3.000
 G9R  H42  C7   C8   108.35  3.000
 G9R  H41  C7   C8   108.85  3.000
 G9R  H42  C7   C6   108.56  3.000
 G9R  H41  C7   C6   108.61  3.000
 G9R  C8   C7   C6   116.02  3.000
 G9R  H43  C8   C10  107.84  3.000
 G9R  H43  C8   C9   107.28  3.000
 G9R  C10  C8   C9   111.16  3.000
 G9R  H43  C8   C7   108.20  3.000
 G9R  C10  C8   C7   112.52  3.000
 G9R  C9   C8   C7   109.64  3.000
 G9R  H46  C9   H45  107.62  3.000
 G9R  H46  C9   H44  107.34  3.000
 G9R  H45  C9   H44  107.54  3.000
 G9R  H46  C9   C8   111.33  3.000
 G9R  H45  C9   C8   110.80  3.000
 G9R  H44  C9   C8   111.99  3.000
 G9R  H48  C10  H47  105.73  3.000
 G9R  H48  C10  C11  110.12  3.000
 G9R  H47  C10  C11  107.45  3.000
 G9R  H48  C10  C8   108.97  3.000
 G9R  H47  C10  C8   110.10  3.000
 G9R  C11  C10  C8   114.13  3.000
 G9R  H50  C11  H49  105.98  3.000
 G9R  H50  C11  C12  110.21  3.000
 G9R  H49  C11  C12  108.92  3.000
 G9R  H50  C11  C10  108.21  3.000
 G9R  H49  C11  C10  110.82  3.000
 G9R  C12  C11  C10  112.50  3.000
 G9R  H52  C12  H51  105.46  3.000
 G9R  H52  C12  C13  108.43  3.000
 G9R  H51  C12  C13  109.52  3.000
 G9R  H52  C12  C11  108.63  3.000
 G9R  H51  C12  C11  109.45  3.000
 G9R  C13  C12  C11  114.92  3.000
 G9R  H53  C13  C15  106.78  3.000
 G9R  H53  C13  C14  107.38  3.000
 G9R  C15  C13  C14  111.42  3.000
 G9R  H53  C13  C12  107.40  3.000
 G9R  C15  C13  C12  113.40  3.000
 G9R  C14  C13  C12  110.15  3.000
 G9R  H56  C14  H55  107.30  3.000
 G9R  H56  C14  H54  107.65  3.000
 G9R  H55  C14  H54  107.61  3.000
 G9R  H56  C14  C13  111.08  3.000
 G9R  H55  C14  C13  111.56  3.000
 G9R  H54  C14  C13  111.44  3.000
 G9R  H58  C15  H57  105.52  3.000
 G9R  H58  C15  C16  108.68  3.000
 G9R  H57  C15  C16  109.10  3.000
 G9R  H58  C15  C13  109.70  3.000
 G9R  H57  C15  C13  108.20  3.000
 G9R  C16  C15  C13  115.20  3.000
 G9R  H60  C16  H59  106.10  3.000
 G9R  H60  C16  C17  108.88  3.000
 G9R  H59  C16  C17  109.57  3.000
 G9R  H60  C16  C15  110.07  3.000
 G9R  H59  C16  C15  109.38  3.000
 G9R  C17  C16  C15  112.63  3.000
 G9R  H62  C17  H61  106.01  3.000
 G9R  H62  C17  C18  108.85  3.000
 G9R  H61  C17  C18  108.80  3.000
 G9R  H62  C17  C16  109.58  3.000
 G9R  H61  C17  C16  108.72  3.000
 G9R  C18  C17  C16  114.54  3.000
 G9R  H63  C18  C20  107.91  3.000
 G9R  H63  C18  C19  108.14  3.000
 G9R  C20  C18  C19  110.32  3.000
 G9R  H63  C18  C17  107.73  3.000
 G9R  C20  C18  C17  110.51  3.000
 G9R  C19  C18  C17  112.08  3.000
 G9R  H66  C19  H65  107.59  3.000
 G9R  H66  C19  H64  107.24  3.000
 G9R  H65  C19  H64  107.53  3.000
 G9R  H66  C19  C18  112.39  3.000
 G9R  H65  C19  C18  110.71  3.000
 G9R  H64  C19  C18  111.16  3.000
 G9R  H69  C20  H68  107.58  3.000
 G9R  H69  C20  H67  107.56  3.000
 G9R  H68  C20  H67  107.72  3.000
 G9R  H69  C20  C18  110.93  3.000
 G9R  H68  C20  C18  111.43  3.000
 G9R  H67  C20  C18  111.43  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 G9R  CONST_01  C3B  C2B  C1B  NB      0.00   0.0  0
 G9R  CONST_02  C2B  C3B  C4B  NB      0.00   0.0  0
 G9R  CONST_03  C3B  C4B  NB   C1B     0.00   0.0  0
 G9R  CONST_04  C4B  C3B  C2B  C1B     0.00   0.0  0
 G9R  CONST_05  C4B  NB   C1B  C2B     0.00   0.0  0
 G9R  CONST_06  CMB  C2B  C1B  CHB     0.00   0.0  0
 G9R  CONST_07  CAB  C3B  C4B  CHC     0.00   0.0  0
 G9R  CONST_08  CMB  C2B  C1B  NB    180.00   0.0  0
 G9R  CONST_09  CAB  C3B  C4B  NB    180.00   0.0  0
 G9R  CONST_10  CAB  C3B  C2B  C1B   180.00   0.0  0
 G9R  CONST_11  CMB  C2B  C3B  C4B   180.00   0.0  0
 G9R  Var_01    C4D  CHA  C1A  NA      1.67  30.0  1
 G9R  Var_02    C1B  CHB  C4A  NA      2.29  30.0  1
 G9R  Var_03    ND   C4D  CHA  C1A     3.46  30.0  1
 G9R  Var_04    C3A  C4A  NA   C1A    -5.92  30.0  1
 G9R  Var_05    NB   C1B  CHB  C4A     2.06  30.0  1
 G9R  Var_06    C1C  CHC  C4B  NB      1.43  30.0  1
 G9R  Var_07    NC   C1C  CHC  C4B    -1.86  30.0  1
 G9R  Var_08    C1D  CHD  C4C  NC     -0.64  30.0  1
 G9R  Var_09    ND   C1D  CHD  C4C    -1.60  30.0  1
 G9R  Var_10    CBD  CAD  C3D  C2D  -177.89  30.0  1
 G9R  Var_11    OBB  CAB  C3B  C2B  -179.56  30.0  2
 G9R  Var_12    CBC  CAC  C3C  C2C   -90.40  30.0  3
 G9R  Var_13    H11  CMB  C2B  C1B    59.32  30.0  2
 G9R  Var_14    H16  CMC  C2C  C1C   172.47  30.0  3
 G9R  Var_15    H24  CMD  C2D  C1D  -165.33  30.0  3
 G9R  Var_16    CGA  CBA  CAA  C2A  -176.06  30.0  3
 G9R  Var_17    H21  CBC  CAC  C3C   179.86  30.0  3
 G9R  Var_18    O1A  CGA  CBA  CAA   134.17  30.0  3
 G9R  Var_19    C2   C1   O2A  CGA   173.73  30.0  3
 G9R  Var_20    C3   C2   C1   O2A   -88.65  30.0  3
 G9R  Var_21    C4   C3   C2   C1      1.01  30.0  2
 G9R  Var_22    C6   C5   C3   C2   -111.84  30.0  3
 G9R  Var_23    C7   C6   C5   C3    177.11  30.0  3
 G9R  Var_24    C8   C7   C6   C5     56.82  30.0  3
 G9R  Var_25    C12  C11  C10  C8   -177.39  30.0  3
 G9R  Var_26    C13  C12  C11  C10  -176.91  30.0  3
 G9R  Var_27    C17  C16  C15  C13   175.68  30.0  3
 G9R  Var_28    C18  C17  C16  C15  -178.29  30.0  3
 G9R  Var_29    C19  C18  C17  C16   -64.71  30.0  3
 G9R  Var_30    H28  CED  O2D  CGD   176.76  30.0  3
 G9R  Var_31    H34  C4   C3   C2    115.82  30.0  3
 G9R  Var_32    H64  C19  C18  C17  -178.32  30.0  3
 G9R  Var_33    H67  C20  C18  C17  -177.94  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G9R  chir_01  C2A  C1A  C3A  CAA  positiv
 G9R  chir_02  C3A  C2A  C4A  CMA  negativ
 G9R  chir_03  ND   MG   C1D  C4D  positiv
 G9R  chir_04  CBD  CGD  CAD  CHA  positiv
 G9R  chir_05  C8   C7   C9   C10  positiv
 G9R  chir_06  C13  C12  C14  C15  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G9R  plan-1  MG   0.020
 G9R  plan-1  CHA  0.020
 G9R  plan-1  CHD  0.020
 G9R  plan-1  ND   0.020
 G9R  plan-1  C1D  0.020
 G9R  plan-1  C2D  0.020
 G9R  plan-1  C3D  0.020
 G9R  plan-1  C4D  0.020
 G9R  plan-1  CMD  0.020
 G9R  plan-1  CAD  0.020
 G9R  plan-2  MG   0.020
 G9R  plan-2  CHB  0.020
 G9R  plan-2  CHC  0.020
 G9R  plan-2  NB   0.020
 G9R  plan-2  C1B  0.020
 G9R  plan-2  C2B  0.020
 G9R  plan-2  C3B  0.020
 G9R  plan-2  C4B  0.020
 G9R  plan-2  CMB  0.020
 G9R  plan-2  CAB  0.020
 G9R  plan-3  CHC  0.020
 G9R  plan-3  CHD  0.020
 G9R  plan-3  NC   0.020
 G9R  plan-3  C1C  0.020
 G9R  plan-3  C2C  0.020
 G9R  plan-3  C3C  0.020
 G9R  plan-3  C4C  0.020
 G9R  plan-3  CMC  0.020
 G9R  plan-3  CAC  0.020

