# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 22:25:26 2022
#   Inital geometry file: a 335 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=CC6=NC(=C7[C@@H](C(=O)OC)C(=O)c(c3C)c47)[C@@H](CCC(=O)OC\C=C(\C)C\C=C\[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C(=C(C=C)C5=C2)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
 G2O  G2O  '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_G2O
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
 G2O  C1   C   CH2   0  -0.258  195.6025  217.8849  246.0154
 G2O  C2   C   C1    0  -0.335  195.3177  216.9068  244.9279
 G2O  C3   C   C     0   0.126  194.2668  216.9227  244.1084
 G2O  C4   C   CH3   0  -0.730  194.0396  215.8221  243.1188
 G2O  C5   C   CH2   0  -0.587  193.1890  217.9775  244.1661
 G2O  C6   C   C1    0  -0.203  192.1397  217.5635  245.1541
 G2O  NB   N   N     0  -0.809  195.0826  214.6629  248.6499
 G2O  ND   N   N     0  -0.800  197.7891  214.0747  245.7343
 G2O  C10  C   CH2   0  -0.443  190.0195  216.5472  246.9347
 G2O  C11  C   CH2   0  -0.438  189.0253  216.6274  245.7765
 G2O  C12  C   CH2   0  -0.420  188.3844  215.2992  245.3674
 G2O  C13  C   CH1   0  -0.215  189.1958  214.3286  244.4921
 G2O  C14  C   CH3   0  -0.702  190.3974  213.6999  245.1949
 G2O  C15  C   CH2   0  -0.421  189.5928  214.9607  243.1542
 G2O  C16  C   CH2   0  -0.441  190.3504  214.0410  242.1974
 G2O  C17  C   CH2   0  -0.396  189.5755  212.7952  241.7863
 G2O  C18  C   CH1   0  -0.226  190.2754  211.9270  240.7384
 G2O  C19  C   CH3   0  -0.659  191.5828  211.3413  241.2626
 G2O  C1A  C   CR56  0   0.372  199.0163  216.1912  247.6521
 G2O  C1B  C   CR56  0   0.416  195.2021  215.5001  249.6976
 G2O  C1C  C   CR56  0   0.383  194.0786  212.5368  246.7512
 G2O  C1D  C   CR56  0   0.347  197.7534  213.2614  244.6184
 G2O  C20  C   CH3   0  -0.648  189.3462  210.8131  240.2667
 G2O  C2A  C   CR15  0  -0.342  199.6336  217.2260  248.5621
 G2O  C2B  C   CR5   0  -0.007  194.0086  215.4377  250.5170
 G2O  C2C  C   CR5   0  -0.026  193.5604  211.4914  245.9084
 G2O  C2D  C   CR5   0  -0.026  198.9479  213.4247  243.8457
 G2O  C3A  C   CR15  0  -0.326  198.6411  217.2624  249.7407
 G2O  C3B  C   CR5   0   0.009  193.1693  214.5427  249.9183
 G2O  C3C  C   CR5   0   0.042  194.4637  211.3344  244.8905
 G2O  C3D  C   CR55  0  -0.047  199.6932  214.3630  244.5508
 G2O  C4A  C   CR56  0   0.439  197.4917  216.4158  249.2538
 G2O  C4B  C   CR56  0   0.410  193.8687  214.0363  248.7435
 G2O  C4C  C   CR56  0   0.352  195.5328  212.2671  245.1425
 G2O  C4D  C   C     0   0.373  198.9405  214.7186  245.6852
 G2O  C7   C   C1    0  -0.208  191.7334  218.2826  246.1951
 G2O  C8   C   CH1   0  -0.258  190.7367  217.8609  247.2407
 G2O  C9   C   CH3   0  -0.658  191.4426  217.7881  248.5987
 G2O  CAA  C   CH2   0  -0.431  199.9141  218.5980  247.9085
 G2O  CAB  C   C1    0  -0.273  191.8371  214.1843  250.3863
 G2O  CAC  C   CH2   0  -0.551  194.4020  210.3334  243.7850
 G2O  CAD  C   CR5   0   0.316  200.9313  215.1050  244.5650
 G2O  CBA  C   CH2   0  -0.594  199.0545  218.9980  246.7079
 G2O  CBB  C   C2    0  -0.543  190.7770  213.9081  249.6260
 G2O  CBC  C   CH3   0  -0.652  194.9700  208.9763  244.2010
 G2O  CBD  C   CR15  0  -0.673  200.8887  215.9983  245.8600
 G2O  CED  C   CH3   0  -0.424  204.3637  216.1478  247.0725
 G2O  CGA  C   C     0   0.601  197.5726  218.8542  246.9235
 G2O  CGD  C   C     0   0.622  202.0930  215.6581  246.7065
 G2O  CHA  C   CR56  0  -0.009  199.5641  215.6727  246.5153
 G2O  CHB  C   CR16  0  -0.499  196.3128  216.2991  249.9767
 G2O  CHC  C   CR16  0  -0.483  193.4295  213.0438  247.8987
 G2O  CHD  C   CR16  0  -0.462  196.6753  212.4126  244.3632
 G2O  CMA  C   CH3   0  -0.658  199.2399  216.6873  251.0234
 G2O  CMB  C   CH3   0  -0.758  193.7768  216.2461  251.7441
 G2O  CMC  C   CH3   0  -0.765  192.3191  210.7024  246.1503
 G2O  CMD  C   CH3   0  -0.760  199.2974  212.7513  242.5680
 G2O  NA   N   N     0  -0.687  197.7828  215.8017  248.1013
 G2O  NC   N   N     0  -0.754  195.2597  212.9784  246.2818
 G2O  O1A  O   O     0  -0.444  196.9679  219.2992  247.8680
 G2O  O1D  O   O     0  -0.426  202.1081  214.7944  247.5453
 G2O  O2A  O   O2    0  -0.449  197.0012  218.1853  245.9318
 G2O  O2D  O   O2    0  -0.443  203.1368  216.4039  246.3867
 G2O  OBD  O   O     0  -0.384  201.8567  215.0969  243.7870
 G2O  MG   MG  MG    0   1.097  196.4720  214.3629  247.2185
 G2O  H1   H   HCH2  0   0.265  195.0171  218.8025  245.9291
 G2O  H2   H   HCH2  0   0.266  195.3790  217.4525  246.9968
 G2O  H3   H   H     0   0.278  196.0277  216.0875  244.8344
 G2O  H4   H   HCH3  0   0.243  194.0037  216.2169  242.1007
 G2O  H5   H   HCH3  0   0.245  194.8144  215.0574  243.1669
 G2O  H6   H   HCH3  0   0.249  193.0758  215.3364  243.2965
 G2O  H7   H   HCH2  0   0.257  193.5921  218.9581  244.4271
 G2O  H8   H   HCH2  0   0.256  192.7407  218.0756  243.1722
 G2O  H9   H   H     0   0.249  191.7178  216.5789  244.9797
 G2O  H11  H   HCH2  0   0.224  189.4745  216.2338  247.8312
 G2O  H12  H   HCH2  0   0.223  190.7681  215.7700  246.7652
 G2O  H13  H   HCH2  0   0.218  188.2246  217.3098  246.0790
 G2O  H14  H   HCH2  0   0.224  189.4876  217.0986  244.9067
 G2O  H15  H   HCH2  0   0.211  188.0624  214.7651  246.2686
 G2O  H16  H   HCH2  0   0.217  187.4656  215.5293  244.8181
 G2O  H17  H   HCH1  0   0.216  188.5005  213.5090  244.2748
 G2O  H18  H   HCH3  0   0.237  190.7274  212.8017  244.6708
 G2O  H19  H   HCH3  0   0.222  191.2554  214.3736  245.2393
 G2O  H20  H   HCH3  0   0.233  190.1537  213.4048  246.2175
 G2O  H21  H   HCH2  0   0.210  188.6899  215.3309  242.6555
 G2O  H22  H   HCH2  0   0.219  190.2179  215.8397  243.3410
 G2O  H23  H   HCH2  0   0.216  190.6051  214.6109  241.2976
 G2O  H24  H   HCH2  0   0.222  191.3069  213.7606  242.6471
 G2O  H25  H   HCH2  0   0.206  189.3637  212.1750  242.6654
 G2O  H26  H   HCH2  0   0.210  188.5997  213.1026  241.3930
 G2O  H27  H   HCH1  0   0.206  190.5082  212.5623  239.8748
 G2O  H28  H   HCH3  0   0.223  192.0620  210.7109  240.5111
 G2O  H29  H   HCH3  0   0.226  192.2997  212.1130  241.5455
 G2O  H30  H   HCH3  0   0.211  191.4001  210.7204  242.1441
 G2O  H31  H   HCH3  0   0.221  189.8153  210.2019  239.4935
 G2O  H32  H   HCH3  0   0.210  189.0825  210.1508  241.0951
 G2O  H33  H   HCH3  0   0.221  188.4180  211.2145  239.8560
 G2O  H34  H   H     0   0.227  192.1757  219.2653  246.3511
 G2O  H36  H   HCH1  0   0.220  189.9815  218.6554  247.3114
 G2O  H37  H   HCH3  0   0.226  191.9704  218.7153  248.8288
 G2O  H38  H   HCH3  0   0.224  190.7260  217.6045  249.4012
 G2O  H39  H   HCH3  0   0.228  192.1736  216.9769  248.6125
 G2O  H40  H   HCH2  0   0.257  199.8379  219.3592  248.6866
 G2O  H41  H   HCH2  0   0.259  200.9507  218.6264  247.5689
 G2O  H42  H   H     0   0.258  191.7055  214.1810  251.4639
 G2O  H43  H   HCH2  0   0.255  193.3639  210.2065  243.4689
 G2O  H44  H   HCH2  0   0.241  194.9370  210.6985  242.9057
 G2O  H45  H   HCH2  0   0.293  199.2516  220.0516  246.4895
 G2O  H46  H   HCH2  0   0.265  199.3490  218.4422  245.8195
 G2O  H47  H   H     0   0.248  189.8255  213.6621  250.0773
 G2O  H48  H   H     0   0.257  190.8061  213.9418  248.5447
 G2O  H49  H   HCH3  0   0.231  194.9078  208.2608  243.3805
 G2O  H50  H   HCH3  0   0.225  196.0167  209.0622  244.4948
 G2O  H51  H   HCH3  0   0.228  194.4191  208.5652  245.0473
 G2O  H52  H   HCR5  0   0.324  200.9583  217.0410  245.5338
 G2O  H53  H   HCH3  0   0.253  205.0838  216.8526  246.6678
 G2O  H54  H   HCH3  0   0.241  204.2590  216.3119  248.1446
 G2O  H55  H   HCH3  0   0.241  204.7134  215.1310  246.8964
 G2O  H56  H   HCR6  0   0.254  196.2575  216.8990  250.8766
 G2O  H57  H   HCR6  0   0.256  192.4800  212.5868  248.1415
 G2O  H58  H   HCR6  0   0.262  196.7373  211.7920  243.4776
 G2O  H59  H   HCH3  0   0.241  198.5144  216.6879  251.8370
 G2O  H60  H   HCH3  0   0.232  199.5791  215.6608  250.8733
 G2O  H61  H   HCH3  0   0.242  200.0978  217.2820  251.3396
 G2O  H62  H   HCH3  0   0.254  192.8259  216.0014  252.2127
 G2O  H63  H   HCH3  0   0.251  194.5644  216.0849  252.4824
 G2O  H64  H   HCH3  0   0.253  193.7655  217.3142  251.5172
 G2O  H65  H   HCH3  0   0.247  191.9663  210.2246  245.2364
 G2O  H66  H   HCH3  0   0.250  192.4918  209.9105  246.8829
 G2O  H67  H   HCH3  0   0.248  191.5047  211.3179  246.5320
 G2O  H68  H   HCH3  0   0.257  199.1864  213.4375  241.7257
 G2O  H69  H   HCH3  0   0.255  200.3353  212.4189  242.5732
 G2O  H70  H   HCH3  0   0.251  198.6678  211.8861  242.3695
 G2O  H71  H   HCR5  0   0.282  200.5946  216.8499  248.9254
 G2O  H72  H   HCR5  0   0.275  198.2985  218.2788  249.9431

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
 G2O  C1   C2   single    1.490  0.020  1.490
 G2O  C1   O2A  single    1.433  0.020  1.433
 G2O  C2   C3   double    1.333  0.020  1.333
 G2O  C3   C4   single    1.497  0.020  1.497
 G2O  C3   C5   single    1.509  0.020  1.509
 G2O  C5   C6   single    1.500  0.020  1.500
 G2O  C6   C7   double    1.329  0.020  1.329
 G2O  NB   C1B  single    1.346  0.020  1.346
 G2O  NB   C4B  single    1.369  0.020  1.369
 G2O  NB   MG   single    2.017  0.020  2.017
 G2O  ND   C1D  aromatic  1.381  0.020  1.381
 G2O  ND   C4D  aromatic  1.320  0.020  1.320
 G2O  ND   MG   single    2.005  0.020  2.005
 G2O  C10  C11  single    1.528  0.020  1.528
 G2O  C10  C8   single    1.528  0.020  1.528
 G2O  C11  C12  single    1.531  0.020  1.531
 G2O  C12  C13  single    1.538  0.020  1.538
 G2O  C13  C14  single    1.527  0.020  1.527
 G2O  C13  C15  single    1.532  0.020  1.532
 G2O  C15  C16  single    1.528  0.020  1.528
 G2O  C16  C17  single    1.524  0.020  1.524
 G2O  C17  C18  single    1.530  0.020  1.530
 G2O  C18  C19  single    1.526  0.020  1.526
 G2O  C18  C20  single    1.525  0.020  1.525
 G2O  C1A  C2A  single    1.510  0.020  1.510
 G2O  C1A  CHA  double    1.364  0.020  1.364
 G2O  C1A  NA   single    1.369  0.020  1.369
 G2O  C1B  C2B  single    1.449  0.020  1.449
 G2O  C1B  CHB  double    1.396  0.020  1.396
 G2O  C1C  C2C  single    1.439  0.020  1.439
 G2O  C1C  CHC  single    1.412  0.020  1.412
 G2O  C1C  NC   double    1.346  0.020  1.346
 G2O  C1D  C2D  aromatic  1.432  0.020  1.432
 G2O  C1D  CHD  single    1.396  0.020  1.396
 G2O  C2A  C3A  single    1.541  0.020  1.541
 G2O  C2A  CAA  single    1.545  0.020  1.545
 G2O  C2B  C3B  double    1.365  0.020  1.365
 G2O  C2B  CMB  single    1.488  0.020  1.488
 G2O  C2C  C3C  double    1.370  0.020  1.370
 G2O  C2C  CMC  single    1.491  0.020  1.491
 G2O  C2D  C3D  aromatic  1.390  0.020  1.390
 G2O  C2D  CMD  single    1.486  0.020  1.486
 G2O  C3A  C4A  single    1.508  0.020  1.508
 G2O  C3A  CMA  single    1.528  0.020  1.528
 G2O  C3B  C4B  single    1.458  0.020  1.458
 G2O  C3B  CAB  single    1.457  0.020  1.457
 G2O  C3C  C4C  single    1.441  0.020  1.441
 G2O  C3C  CAC  single    1.493  0.020  1.493
 G2O  C3D  C4D  aromatic  1.407  0.020  1.407
 G2O  C3D  CAD  single    1.443  0.020  1.443
 G2O  C4A  CHB  single    1.388  0.020  1.388
 G2O  C4A  NA   double    1.338  0.020  1.338
 G2O  C4B  CHC  double    1.375  0.020  1.375
 G2O  C4C  CHD  double    1.391  0.020  1.391
 G2O  C4C  NC   single    1.371  0.020  1.371
 G2O  C4D  CHA  single    1.410  0.020  1.410
 G2O  C7   C8   single    1.505  0.020  1.505
 G2O  C8   C9   single    1.532  0.020  1.532
 G2O  CAA  CBA  single    1.530  0.020  1.530
 G2O  CAB  CBB  double    1.333  0.020  1.333
 G2O  CAC  CBC  single    1.529  0.020  1.529
 G2O  CAD  CBD  single    1.574  0.020  1.574
 G2O  CAD  OBD  double    1.209  0.020  1.209
 G2O  CBA  CGA  single    1.504  0.020  1.504
 G2O  CBD  CGD  single    1.511  0.020  1.511
 G2O  CBD  CHA  single    1.513  0.020  1.513
 G2O  CED  O2D  single    1.429  0.020  1.429
 G2O  CGA  O1A  double    1.207  0.020  1.207
 G2O  CGA  O2A  single    1.326  0.020  1.326
 G2O  CGD  O1D  double    1.204  0.020  1.204
 G2O  CGD  O2D  single    1.322  0.020  1.322
 G2O  NA   MG   single    2.137  0.020  2.137
 G2O  NC   MG   single    2.065  0.020  2.065
 G2O  C1   H1   single    0.970  0.020  1.090
 G2O  C1   H2   single    0.970  0.020  1.090
 G2O  C2   H3   single    0.930  0.020  1.080
 G2O  C4   H4   single    0.970  0.020  1.090
 G2O  C4   H5   single    0.970  0.020  1.090
 G2O  C4   H6   single    0.970  0.020  1.090
 G2O  C5   H7   single    0.970  0.020  1.090
 G2O  C5   H8   single    0.970  0.020  1.090
 G2O  C6   H9   single    0.930  0.020  1.080
 G2O  C10  H11  single    0.970  0.020  1.090
 G2O  C10  H12  single    0.970  0.020  1.090
 G2O  C11  H13  single    0.970  0.020  1.090
 G2O  C11  H14  single    0.970  0.020  1.090
 G2O  C12  H15  single    0.970  0.020  1.090
 G2O  C12  H16  single    0.970  0.020  1.090
 G2O  C13  H17  single    0.970  0.020  1.090
 G2O  C14  H18  single    0.970  0.020  1.090
 G2O  C14  H19  single    0.970  0.020  1.090
 G2O  C14  H20  single    0.970  0.020  1.090
 G2O  C15  H21  single    0.970  0.020  1.090
 G2O  C15  H22  single    0.970  0.020  1.090
 G2O  C16  H23  single    0.970  0.020  1.090
 G2O  C16  H24  single    0.970  0.020  1.090
 G2O  C17  H25  single    0.970  0.020  1.090
 G2O  C17  H26  single    0.970  0.020  1.090
 G2O  C18  H27  single    0.970  0.020  1.090
 G2O  C19  H28  single    0.970  0.020  1.090
 G2O  C19  H29  single    0.970  0.020  1.090
 G2O  C19  H30  single    0.970  0.020  1.090
 G2O  C20  H31  single    0.970  0.020  1.090
 G2O  C20  H32  single    0.970  0.020  1.090
 G2O  C20  H33  single    0.970  0.020  1.090
 G2O  C7   H34  single    0.930  0.020  1.080
 G2O  C8   H36  single    0.970  0.020  1.090
 G2O  C9   H37  single    0.970  0.020  1.090
 G2O  C9   H38  single    0.970  0.020  1.090
 G2O  C9   H39  single    0.970  0.020  1.090
 G2O  CAA  H40  single    0.970  0.020  1.090
 G2O  CAA  H41  single    0.970  0.020  1.090
 G2O  CAB  H42  single    0.930  0.020  1.080
 G2O  CAC  H43  single    0.970  0.020  1.090
 G2O  CAC  H44  single    0.970  0.020  1.090
 G2O  CBA  H45  single    0.970  0.020  1.090
 G2O  CBA  H46  single    0.970  0.020  1.090
 G2O  CBB  H47  single    0.930  0.020  1.080
 G2O  CBB  H48  single    0.930  0.020  1.080
 G2O  CBC  H49  single    0.970  0.020  1.090
 G2O  CBC  H50  single    0.970  0.020  1.090
 G2O  CBC  H51  single    0.970  0.020  1.090
 G2O  CBD  H52  single    0.970  0.020  1.090
 G2O  CED  H53  single    0.970  0.020  1.090
 G2O  CED  H54  single    0.970  0.020  1.090
 G2O  CED  H55  single    0.970  0.020  1.090
 G2O  CHB  H56  single    0.930  0.020  1.080
 G2O  CHC  H57  single    0.930  0.020  1.080
 G2O  CHD  H58  single    0.930  0.020  1.080
 G2O  CMA  H59  single    0.970  0.020  1.090
 G2O  CMA  H60  single    0.970  0.020  1.090
 G2O  CMA  H61  single    0.970  0.020  1.090
 G2O  CMB  H62  single    0.970  0.020  1.090
 G2O  CMB  H63  single    0.970  0.020  1.090
 G2O  CMB  H64  single    0.970  0.020  1.090
 G2O  CMC  H65  single    0.970  0.020  1.090
 G2O  CMC  H66  single    0.970  0.020  1.090
 G2O  CMC  H67  single    0.970  0.020  1.090
 G2O  CMD  H68  single    0.970  0.020  1.090
 G2O  CMD  H69  single    0.970  0.020  1.090
 G2O  CMD  H70  single    0.970  0.020  1.090
 G2O  C2A  H71  single    0.970  0.020  1.090
 G2O  C3A  H72  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
 G2O  H2   C1   H1   107.04  3.000
 G2O  H2   C1   O2A  109.52  3.000
 G2O  H1   C1   O2A  110.03  3.000
 G2O  H2   C1   C2   110.84  3.000
 G2O  H1   C1   C2   113.05  3.000
 G2O  O2A  C1   C2   106.36  3.000
 G2O  H3   C2   C3   118.08  3.000
 G2O  H3   C2   C1   115.61  3.000
 G2O  C3   C2   C1   126.27  3.000
 G2O  C5   C3   C4   115.51  3.000
 G2O  C5   C3   C2   123.23  3.000
 G2O  C4   C3   C2   121.15  3.000
 G2O  H6   C4   H5   107.93  3.000
 G2O  H6   C4   H4   106.44  3.000
 G2O  H5   C4   H4   108.55  3.000
 G2O  H6   C4   C3   110.65  3.000
 G2O  H5   C4   C3   112.25  3.000
 G2O  H4   C4   C3   110.80  3.000
 G2O  H8   C5   H7   106.72  3.000
 G2O  H8   C5   C6   109.65  3.000
 G2O  H7   C5   C6   110.41  3.000
 G2O  H8   C5   C3   108.69  3.000
 G2O  H7   C5   C3   111.91  3.000
 G2O  C6   C5   C3   109.39  3.000
 G2O  H9   C6   C7   119.86  3.000
 G2O  H9   C6   C5   114.62  3.000
 G2O  C7   C6   C5   125.50  3.000
 G2O  MG   NB   C4B  126.23  3.000
 G2O  MG   NB   C1B  125.70  3.000
 G2O  C4B  NB   C1B  108.06  3.000
 G2O  MG   ND   C4D  122.03  3.000
 G2O  MG   ND   C1D  131.73  3.000
 G2O  C4D  ND   C1D  106.24  3.000
 G2O  H12  C10  H11  105.34  3.000
 G2O  H12  C10  C8   108.73  3.000
 G2O  H11  C10  C8   108.41  3.000
 G2O  H12  C10  C11  111.44  3.000
 G2O  H11  C10  C11  108.16  3.000
 G2O  C8   C10  C11  114.33  3.000
 G2O  H14  C11  H13  105.12  3.000
 G2O  H14  C11  C12  109.81  3.000
 G2O  H13  C11  C12  107.97  3.000
 G2O  H14  C11  C10  110.54  3.000
 G2O  H13  C11  C10  107.40  3.000
 G2O  C12  C11  C10  115.43  3.000
 G2O  H16  C12  H15  105.57  3.000
 G2O  H16  C12  C13  106.85  3.000
 G2O  H15  C12  C13  108.38  3.000
 G2O  H16  C12  C11  107.64  3.000
 G2O  H15  C12  C11  109.03  3.000
 G2O  C13  C12  C11  118.60  3.000
 G2O  H17  C13  C15  107.43  3.000
 G2O  H17  C13  C14  106.40  3.000
 G2O  C15  C13  C14  111.58  3.000
 G2O  H17  C13  C12  104.47  3.000
 G2O  C15  C13  C12  111.92  3.000
 G2O  C14  C13  C12  114.39  3.000
 G2O  H20  C14  H19  107.71  3.000
 G2O  H20  C14  H18  107.15  3.000
 G2O  H19  C14  H18  106.85  3.000
 G2O  H20  C14  C13  111.50  3.000
 G2O  H19  C14  C13  112.51  3.000
 G2O  H18  C14  C13  110.84  3.000
 G2O  H22  C15  H21  106.07  3.000
 G2O  H22  C15  C16  107.88  3.000
 G2O  H21  C15  C16  109.08  3.000
 G2O  H22  C15  C13  109.28  3.000
 G2O  H21  C15  C13  108.86  3.000
 G2O  C16  C15  C13  115.28  3.000
 G2O  H24  C16  H23  105.54  3.000
 G2O  H24  C16  C17  110.25  3.000
 G2O  H23  C16  C17  108.79  3.000
 G2O  H24  C16  C15  109.30  3.000
 G2O  H23  C16  C15  108.46  3.000
 G2O  C17  C16  C15  114.13  3.000
 G2O  H26  C17  H25  105.92  3.000
 G2O  H26  C17  C18  108.70  3.000
 G2O  H25  C17  C18  108.45  3.000
 G2O  H26  C17  C16  108.68  3.000
 G2O  H25  C17  C16  110.14  3.000
 G2O  C18  C17  C16  114.58  3.000
 G2O  H27  C18  C20  107.98  3.000
 G2O  H27  C18  C19  108.11  3.000
 G2O  C20  C18  C19  110.36  3.000
 G2O  H27  C18  C17  107.91  3.000
 G2O  C20  C18  C17  110.33  3.000
 G2O  C19  C18  C17  112.00  3.000
 G2O  H30  C19  H29  107.60  3.000
 G2O  H30  C19  H28  107.48  3.000
 G2O  H29  C19  H28  107.37  3.000
 G2O  H30  C19  C18  110.60  3.000
 G2O  H29  C19  C18  112.38  3.000
 G2O  H28  C19  C18  111.19  3.000
 G2O  NA   C1A  CHA  121.80  3.000
 G2O  NA   C1A  C2A  111.44  3.000
 G2O  CHA  C1A  C2A  126.76  3.000
 G2O  CHB  C1B  C2B  124.52  3.000
 G2O  CHB  C1B  NB   125.59  3.000
 G2O  C2B  C1B  NB   109.88  3.000
 G2O  NC   C1C  CHC  124.68  3.000
 G2O  NC   C1C  C2C  110.50  3.000
 G2O  CHC  C1C  C2C  124.82  3.000
 G2O  CHD  C1D  C2D  127.95  3.000
 G2O  CHD  C1D  ND   121.72  3.000
 G2O  C2D  C1D  ND   110.32  3.000
 G2O  H33  C20  H32  107.63  3.000
 G2O  H33  C20  H31  107.75  3.000
 G2O  H32  C20  H31  107.53  3.000
 G2O  H33  C20  C18  111.46  3.000
 G2O  H32  C20  C18  110.80  3.000
 G2O  H31  C20  C18  111.48  3.000
 G2O  H71  C2A  CAA  106.63  3.000
 G2O  H71  C2A  C3A  108.65  3.000
 G2O  CAA  C2A  C3A  114.79  3.000
 G2O  H71  C2A  C1A  108.88  3.000
 G2O  CAA  C2A  C1A  115.33  3.000
 G2O  C3A  C2A  C1A  102.34  3.000
 G2O  CMB  C2B  C3B  128.47  3.000
 G2O  CMB  C2B  C1B  124.84  3.000
 G2O  C3B  C2B  C1B  106.66  3.000
 G2O  CMC  C2C  C3C  127.52  3.000
 G2O  CMC  C2C  C1C  126.10  3.000
 G2O  C3C  C2C  C1C  106.31  3.000
 G2O  CMD  C2D  C3D  128.01  3.000
 G2O  CMD  C2D  C1D  127.48  3.000
 G2O  C3D  C2D  C1D  104.50  3.000
 G2O  H72  C3A  CMA  108.53  3.000
 G2O  H72  C3A  C4A  110.08  3.000
 G2O  CMA  C3A  C4A  111.00  3.000
 G2O  H72  C3A  C2A  111.46  3.000
 G2O  CMA  C3A  C2A  112.38  3.000
 G2O  C4A  C3A  C2A  103.34  3.000
 G2O  CAB  C3B  C4B  127.74  3.000
 G2O  CAB  C3B  C2B  125.64  3.000
 G2O  C4B  C3B  C2B  106.62  3.000
 G2O  CAC  C3C  C4C  126.46  3.000
 G2O  CAC  C3C  C2C  126.86  3.000
 G2O  C4C  C3C  C2C  106.57  3.000
 G2O  CAD  C3D  C4D  108.72  3.000
 G2O  CAD  C3D  C2D  144.26  3.000
 G2O  C4D  C3D  C2D  107.02  3.000
 G2O  NA   C4A  CHB  126.50  3.000
 G2O  NA   C4A  C3A  111.71  3.000
 G2O  CHB  C4A  C3A  121.77  3.000
 G2O  CHC  C4B  C3B  126.32  3.000
 G2O  CHC  C4B  NB   124.84  3.000
 G2O  C3B  C4B  NB   108.75  3.000
 G2O  NC   C4C  CHD  125.12  3.000
 G2O  NC   C4C  C3C  109.48  3.000
 G2O  CHD  C4C  C3C  125.40  3.000
 G2O  CHA  C4D  C3D  114.15  3.000
 G2O  CHA  C4D  ND   133.93  3.000
 G2O  C3D  C4D  ND   111.92  3.000
 G2O  H34  C7   C8   114.99  3.000
 G2O  H34  C7   C6   118.45  3.000
 G2O  C8   C7   C6   126.53  3.000
 G2O  H36  C8   C9   107.10  3.000
 G2O  H36  C8   C7   107.31  3.000
 G2O  C9   C8   C7   108.90  3.000
 G2O  H36  C8   C10  108.18  3.000
 G2O  C9   C8   C10  110.67  3.000
 G2O  C7   C8   C10  114.38  3.000
 G2O  H39  C9   H38  107.77  3.000
 G2O  H39  C9   H37  107.74  3.000
 G2O  H38  C9   H37  107.78  3.000
 G2O  H39  C9   C8   110.78  3.000
 G2O  H38  C9   C8   110.93  3.000
 G2O  H37  C9   C8   111.67  3.000
 G2O  H41  CAA  H40  105.67  3.000
 G2O  H41  CAA  CBA  106.42  3.000
 G2O  H40  CAA  CBA  109.76  3.000
 G2O  H41  CAA  C2A  109.10  3.000
 G2O  H40  CAA  C2A  107.76  3.000
 G2O  CBA  CAA  C2A  117.52  3.000
 G2O  H42  CAB  CBB  117.96  3.000
 G2O  H42  CAB  C3B  115.50  3.000
 G2O  CBB  CAB  C3B  126.50  3.000
 G2O  H44  CAC  H43  105.75  3.000
 G2O  H44  CAC  CBC  109.50  3.000
 G2O  H43  CAC  CBC  109.18  3.000
 G2O  H44  CAC  C3C  110.60  3.000
 G2O  H43  CAC  C3C  109.36  3.000
 G2O  CBC  CAC  C3C  112.23  3.000
 G2O  OBD  CAD  CBD  123.64  3.000
 G2O  OBD  CAD  C3D  130.30  3.000
 G2O  CBD  CAD  C3D  106.06  3.000
 G2O  H46  CBA  H45  106.27  3.000
 G2O  H46  CBA  CGA  109.55  3.000
 G2O  H45  CBA  CGA  107.34  3.000
 G2O  H46  CBA  CAA  110.80  3.000
 G2O  H45  CBA  CAA  107.90  3.000
 G2O  CGA  CBA  CAA  114.59  3.000
 G2O  H48  CBB  H47  116.60  3.000
 G2O  H48  CBB  CAB  122.81  3.000
 G2O  H47  CBB  CAB  120.57  3.000
 G2O  H51  CBC  H50  107.79  3.000
 G2O  H51  CBC  H49  107.93  3.000
 G2O  H50  CBC  H49  108.02  3.000
 G2O  H51  CBC  CAC  110.99  3.000
 G2O  H50  CBC  CAC  111.10  3.000
 G2O  H49  CBC  CAC  110.89  3.000
 G2O  H52  CBD  CHA  112.93  3.000
 G2O  H52  CBD  CGD  109.31  3.000
 G2O  CHA  CBD  CGD  113.99  3.000
 G2O  H52  CBD  CAD  107.08  3.000
 G2O  CHA  CBD  CAD  104.95  3.000
 G2O  CGD  CBD  CAD  108.16  3.000
 G2O  H55  CED  H54  109.30  3.000
 G2O  H55  CED  H53  109.43  3.000
 G2O  H54  CED  H53  109.44  3.000
 G2O  H55  CED  O2D  111.42  3.000
 G2O  H54  CED  O2D  111.27  3.000
 G2O  H53  CED  O2D  105.92  3.000
 G2O  O2A  CGA  O1A  123.75  3.000
 G2O  O2A  CGA  CBA  111.45  3.000
 G2O  O1A  CGA  CBA  124.79  3.000
 G2O  O2D  CGD  O1D  124.29  3.000
 G2O  O2D  CGD  CBD  111.51  3.000
 G2O  O1D  CGD  CBD  124.18  3.000
 G2O  CBD  CHA  C4D  106.12  3.000
 G2O  CBD  CHA  C1A  129.10  3.000
 G2O  C4D  CHA  C1A  124.76  3.000
 G2O  H56  CHB  C4A  115.44  3.000
 G2O  H56  CHB  C1B  116.26  3.000
 G2O  C4A  CHB  C1B  128.29  3.000
 G2O  H57  CHC  C4B  116.58  3.000
 G2O  H57  CHC  C1C  115.74  3.000
 G2O  C4B  CHC  C1C  127.68  3.000
 G2O  H58  CHD  C4C  116.44  3.000
 G2O  H58  CHD  C1D  116.99  3.000
 G2O  C4C  CHD  C1D  126.57  3.000
 G2O  H61  CMA  H60  107.95  3.000
 G2O  H61  CMA  H59  107.87  3.000
 G2O  H60  CMA  H59  108.06  3.000
 G2O  H61  CMA  C3A  110.26  3.000
 G2O  H60  CMA  C3A  111.12  3.000
 G2O  H59  CMA  C3A  111.44  3.000
 G2O  H64  CMB  H63  107.00  3.000
 G2O  H64  CMB  H62  107.48  3.000
 G2O  H63  CMB  H62  107.82  3.000
 G2O  H64  CMB  C2B  111.21  3.000
 G2O  H63  CMB  C2B  111.43  3.000
 G2O  H62  CMB  C2B  111.67  3.000
 G2O  H67  CMC  H66  107.02  3.000
 G2O  H67  CMC  H65  107.42  3.000
 G2O  H66  CMC  H65  107.20  3.000
 G2O  H67  CMC  C2C  112.34  3.000
 G2O  H66  CMC  C2C  111.15  3.000
 G2O  H65  CMC  C2C  111.43  3.000
 G2O  H70  CMD  H69  108.02  3.000
 G2O  H70  CMD  H68  107.47  3.000
 G2O  H69  CMD  H68  106.98  3.000
 G2O  H70  CMD  C2D  112.40  3.000
 G2O  H69  CMD  C2D  110.98  3.000
 G2O  H68  CMD  C2D  110.76  3.000
 G2O  MG   NA   C4A  122.10  3.000
 G2O  MG   NA   C1A  127.48  3.000
 G2O  C4A  NA   C1A  110.36  3.000
 G2O  MG   NC   C4C  127.45  3.000
 G2O  MG   NC   C1C  125.25  3.000
 G2O  C4C  NC   C1C  107.13  3.000
 G2O  CGA  O2A  C1   118.88  3.000
 G2O  CGD  O2D  CED  117.43  3.000
 G2O  NC   MG   NA   177.23  3.000
 G2O  NC   MG   ND    87.34  3.000
 G2O  NA   MG   ND    89.98  3.000
 G2O  NC   MG   NB    90.99  3.000
 G2O  NA   MG   NB    91.67  3.000
 G2O  ND   MG   NB   177.45  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
 G2O  CONST_01  C3D  C2D  C1D  ND      0.00   0.0  0
 G2O  CONST_02  C2D  C3D  C4D  ND      0.00   0.0  0
 G2O  CONST_03  C3D  C4D  ND   C1D     0.00   0.0  0
 G2O  CONST_04  C4D  C3D  C2D  C1D     0.00   0.0  0
 G2O  CONST_05  C4D  ND   C1D  C2D     0.00   0.0  0
 G2O  CONST_06  CMD  C2D  C1D  ND    180.00   0.0  0
 G2O  CONST_07  CMD  C2D  C3D  C4D   180.00   0.0  0
 G2O  CONST_08  CMD  C2D  C3D  CAD     0.00   0.0  0
 G2O  CONST_09  CMD  C2D  C1D  CHD     0.00   0.0  0
 G2O  Var_01    C4A  CHB  C1B  NB      0.81  30.0  1
 G2O  Var_02    C1C  CHC  C4B  NB     -4.04  30.0  1
 G2O  Var_03    C1D  ND   MG   NB    -48.69  30.0  1
 G2O  Var_04    C1A  NA   MG   NB   -179.15  30.0  1
 G2O  Var_05    C1C  NC   MG   NB     -5.09  30.0  1
 G2O  Var_06    C4C  CHD  C1D  ND      0.36  30.0  1
 G2O  Var_07    C1A  CHA  C4D  ND     -1.43  30.0  1
 G2O  Var_08    C1B  NB   MG   ND   -131.81  30.0  1
 G2O  Var_09    C3A  C4A  NA   C1A    -3.91  30.0  1
 G2O  Var_10    C3C  C4C  CHD  C1D  -176.75  30.0  1
 G2O  Var_11    C4D  CHA  C1A  C2A  -179.08  30.0  1
 G2O  Var_12    C4B  CHC  C1C  C2C   179.96  30.0  1
 G2O  Var_13    CBD  CAD  C3D  C2D   179.87  30.0  1
 G2O  Var_14    CBB  CAB  C3B  C2B   143.92  30.0  2
 G2O  Var_15    CBC  CAC  C3C  C2C   -83.61  30.0  3
 G2O  Var_16    H62  CMB  C2B  C1B  -177.82  30.0  3
 G2O  Var_17    H65  CMC  C2C  C1C   160.87  30.0  3
 G2O  Var_18    H68  CMD  C2D  C1D   104.62  30.0  2
 G2O  Var_19    CGA  CBA  CAA  C2A    50.17  30.0  3
 G2O  Var_20    H47  CBB  CAB  C3B  -179.35  30.0  2
 G2O  Var_21    H49  CBC  CAC  C3C   179.60  30.0  3
 G2O  Var_22    C4   C3   C2   C1   -175.38  30.0  2
 G2O  Var_23    CBA  CGA  O2A  C1    176.22  30.0  3
 G2O  Var_24    C6   C5   C3   C2    -87.20  30.0  3
 G2O  Var_25    O2A  C1   C2   C3   -136.88  30.0  3
 G2O  Var_26    C7   C6   C5   C3    124.39  30.0  3
 G2O  Var_27    C8   C7   C6   C5   -176.54  30.0  2
 G2O  Var_28    C13  C12  C11  C10   -79.05  30.0  3
 G2O  Var_29    C8   C10  C11  C12   174.80  30.0  3
 G2O  Var_30    C17  C16  C15  C13    60.36  30.0  3
 G2O  Var_31    C18  C17  C16  C15   175.11  30.0  3
 G2O  Var_32    C19  C18  C17  C16    63.94  30.0  3
 G2O  Var_33    O1D  CGD  O2D  CED     0.97  30.0  3
 G2O  Var_34    H4   C4   C3   C2   -121.62  30.0  3
 G2O  Var_35    H28  C19  C18  C17   179.02  30.0  3
 G2O  Var_36    H31  C20  C18  C17   178.09  30.0  3
 G2O  Var_37    H53  CED  O2D  CGD   179.78  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
 G2O  chir_01  C13  C12  C14  C15  positiv
 G2O  chir_02  C2A  C1A  C3A  CAA  positiv
 G2O  chir_03  C3A  C2A  C4A  CMA  negativ
 G2O  chir_04  C8   C10  C7   C9   positiv
 G2O  chir_05  CBD  CAD  CGD  CHA  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
 G2O  plan-1  NB   0.020
 G2O  plan-1  C1B  0.020
 G2O  plan-1  C2B  0.020
 G2O  plan-1  C3B  0.020
 G2O  plan-1  C4B  0.020
 G2O  plan-1  CAB  0.020
 G2O  plan-1  CHB  0.020
 G2O  plan-1  CHC  0.020
 G2O  plan-1  CMB  0.020
 G2O  plan-1  MG   0.020
 G2O  plan-2  ND   0.020
 G2O  plan-2  C1D  0.020
 G2O  plan-2  C2D  0.020
 G2O  plan-2  C3D  0.020
 G2O  plan-2  C4D  0.020
 G2O  plan-2  CAD  0.020
 G2O  plan-2  CHA  0.020
 G2O  plan-2  CHD  0.020
 G2O  plan-2  CMD  0.020
 G2O  plan-2  MG   0.020
 G2O  plan-3  C1C  0.020
 G2O  plan-3  C2C  0.020
 G2O  plan-3  C3C  0.020
 G2O  plan-3  C4C  0.020
 G2O  plan-3  CAC  0.020
 G2O  plan-3  CHC  0.020
 G2O  plan-3  CHD  0.020
 G2O  plan-3  CMC  0.020
 G2O  plan-3  NC   0.020
 G2O  plan-3  MG   0.020

