# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:46:50 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CCCCC3)N4CCCC4=O
#
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
 VG7  VG7  N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide  ligand  76  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VG7
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
 VG7  C1    C  CR6   0   0.427  30.4292  -1.9704  35.6755
 VG7  C2    C  CR16  0  -0.408  30.3620  -0.9048  34.7658
 VG7  C3    C  CR6   0   0.004  31.0157   0.2857  35.0535
 VG7  C4    C  CR16  0  -0.414  31.7325   0.4582  36.2279
 VG7  C5    C  CR6   0   0.403  31.7701  -0.5840  37.1571
 VG7  C6    C  CR16  0  -0.418  31.1319  -1.7857  36.8756
 VG7  C7    C  C     0   0.510  30.9948   1.4105  34.0679
 VG7  N8    N  NH1   0  -0.634  29.7945   1.6616  33.5170
 VG7  O9    O  O     0  -0.485  32.0085   2.0438  33.8091
 VG7  C10   C  CH1   0  -0.096  29.5754   2.5921  32.4316
 VG7  C11   C  CH2   0  -0.548  28.7403   1.9136  31.3357
 VG7  C12   C  CH1   0   0.041  28.9093   3.8870  32.9284
 VG7  O13   O  OH1   0  -0.675  28.7261   4.7805  31.8482
 VG7  C14   C  CR6   0   0.152  29.2748   0.5577  30.9667
 VG7  C15   C  CH2   0  -0.278  29.7484   4.5949  33.9794
 VG7  C17   C  CR16  0  -0.331  28.5407  -0.5936  31.2367
 VG7  C18   C  CR16  0  -0.245  29.0421  -1.8510  30.9218
 VG7  C19   C  CR16  0  -0.270  30.2961  -1.9751  30.3417
 VG7  C20   C  CR16  0  -0.241  31.0375  -0.8322  30.0656
 VG7  C21   C  CR16  0  -0.296  30.5289   0.4212  30.3735
 VG7  N38   N  NH1   0  -0.691  29.8816  -3.1924  35.4100
 VG7  C39   C  CH2   0  -0.319  28.9678  -3.4429  34.3212
 VG7  C41   C  CH3   0  -0.670  27.5847  -2.8273  34.4988
 VG7  N47   N  NR5   0  -0.585  32.4916  -0.4034  38.3462
 VG7  C48   C  CR5   0   0.528  32.1900  -0.9567  39.5591
 VG7  C49   C  CH2   0  -0.585  33.1542  -0.3932  40.5770
 VG7  C50   C  CH2   0  -0.475  34.2647   0.2215  39.7380
 VG7  C51   C  CH2   0  -0.288  33.5535   0.5953  38.4429
 VG7  O58   O  O     0  -0.470  31.2876  -1.7381  39.7862
 VG7  N16   N  NH1   0  -0.620  29.0971   5.8057  34.4365
 VG7  C59   C  CH1   0  -0.035  29.7974   6.4626  35.5312
 VG7  C61   C  CH2   0  -0.444  29.4564   5.8351  36.8785
 VG7  C62   C  CH2   0  -0.431  30.3411   6.4179  37.9913
 VG7  C63   C  CH2   0  -0.449  30.7407   7.8748  37.7112
 VG7  C64   C  CH2   0  -0.444  29.6444   8.5944  36.9354
 VG7  C65   C  CH2   0  -0.454  29.4313   7.9521  35.5563
 VG7  H2    H  HCR6  0   0.272  29.8472  -1.0119  33.8186
 VG7  H6    H  HCR6  0   0.272  31.1911  -2.6116  37.5687
 VG7  H38   H  HNH1  0   0.383  29.8171  -3.8247  36.1902
 VG7  H4    H  HCR6  0   0.267  32.2273   1.3995  36.4205
 VG7  H8    H  HNH1  0   0.398  28.9984   1.1457  33.8595
 VG7  H10   H  HCH1  0   0.256  30.5554   2.8454  32.0212
 VG7  H111  H  HCH2  0   0.252  27.7028   1.8169  31.6714
 VG7  H112  H  HCH2  0   0.266  28.7281   2.5593  30.4555
 VG7  H12   H  HCH1  0   0.211  27.9423   3.6277  33.3834
 VG7  H13   H  HOH1  0   0.460  27.9078   4.5583  31.3959
 VG7  H151  H  HCH2  0   0.226  29.8665   3.9203  34.8282
 VG7  H152  H  HCH2  0   0.196  30.7607   4.7786  33.5838
 VG7  H17   H  HCR6  0   0.250  27.5609  -0.5083  31.6929
 VG7  H21   H  HCR6  0   0.248  31.1166   1.3042  30.1490
 VG7  H16   H  HNH1  0   0.341  29.0359   6.4467  33.6548
 VG7  H18   H  HCR6  0   0.257  28.4500  -2.7337  31.1295
 VG7  H19   H  HCR6  0   0.255  30.6919  -2.9533  30.1018
 VG7  H20   H  HCR6  0   0.254  32.0140  -0.9185  29.6059
 VG7  H391  H  HCH2  0   0.230  29.4178  -3.0969  33.3875
 VG7  H392  H  HCH2  0   0.257  28.8781  -4.5247  34.2220
 VG7  H411  H  HCH3  0   0.231  27.0812  -3.2474  35.3702
 VG7  H412  H  HCH3  0   0.226  27.6381  -1.7463  34.6321
 VG7  H413  H  HCH3  0   0.229  26.9644  -3.0238  33.6232
 VG7  H511  H  HCH2  0   0.265  34.2030   0.5451  37.5697
 VG7  H512  H  HCH2  0   0.250  33.1333   1.6039  38.4962
 VG7  H491  H  HCH2  0   0.278  32.6217   0.3613  41.1644
 VG7  H492  H  HCH2  0   0.279  33.4872  -1.1673  41.2673
 VG7  H501  H  HCH2  0   0.261  34.7358   1.0828  40.2064
 VG7  H502  H  HCH2  0   0.254  35.0392  -0.5195  39.5370
 VG7  H59   H  HCH1  0   0.190  30.8897   6.3799  35.3916
 VG7  H611  H  HCH2  0   0.213  28.3979   6.0226  37.0856
 VG7  H612  H  HCH2  0   0.229  29.5717   4.7492  36.8458
 VG7  H651  H  HCH2  0   0.226  30.0226   8.4758  34.8004
 VG7  H652  H  HCH2  0   0.221  28.3827   8.0564  35.2607
 VG7  H621  H  HCH2  0   0.221  29.8087   6.3576  38.9433
 VG7  H622  H  HCH2  0   0.221  31.2419   5.8105  38.1055
 VG7  H631  H  HCH2  0   0.229  30.9544   8.3925  38.6486
 VG7  H632  H  HCH2  0   0.216  31.6676   7.9043  37.1306
 VG7  H641  H  HCH2  0   0.218  28.7178   8.5586  37.5159
 VG7  H642  H  HCH2  0   0.230  29.8848   9.6532  36.8206

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
 VG7  C1   C2    aromatic  1.403  0.020  1.403
 VG7  C1   C6    aromatic  1.403  0.020  1.403
 VG7  C1   N38   single    1.365  0.020  1.365
 VG7  C2   C3    aromatic  1.388  0.020  1.388
 VG7  C3   C4    aromatic  1.387  0.020  1.387
 VG7  C3   C7    single    1.496  0.020  1.496
 VG7  C4   C5    aromatic  1.397  0.020  1.397
 VG7  C5   C6    aromatic  1.389  0.020  1.389
 VG7  C5   N47   single    1.403  0.020  1.403
 VG7  C7   N8    single    1.344  0.020  1.344
 VG7  C7   O9    double    1.223  0.020  1.223
 VG7  N8   C10   single    1.446  0.020  1.446
 VG7  C10  C11   single    1.536  0.020  1.536
 VG7  C10  C12   single    1.539  0.020  1.539
 VG7  C11  C14   single    1.503  0.020  1.503
 VG7  C12  O13   single    1.414  0.020  1.414
 VG7  C12  C15   single    1.520  0.020  1.520
 VG7  C14  C17   aromatic  1.392  0.020  1.392
 VG7  C14  C21   aromatic  1.394  0.020  1.394
 VG7  C15  N16   single    1.449  0.020  1.449
 VG7  C17  C18   aromatic  1.390  0.020  1.390
 VG7  C18  C19   aromatic  1.387  0.020  1.387
 VG7  C19  C20   aromatic  1.390  0.020  1.390
 VG7  C20  C21   aromatic  1.387  0.020  1.387
 VG7  N38  C39   single    1.443  0.020  1.443
 VG7  C39  C41   single    1.524  0.020  1.524
 VG7  N47  C48   single    1.367  0.020  1.367
 VG7  N47  C51   single    1.461  0.020  1.461
 VG7  C48  C49   single    1.511  0.020  1.511
 VG7  C48  O58   double    1.215  0.020  1.215
 VG7  C49  C50   single    1.522  0.020  1.522
 VG7  C50  C51   single    1.524  0.020  1.524
 VG7  N16  C59   single    1.456  0.020  1.456
 VG7  C59  C61   single    1.525  0.020  1.525
 VG7  C59  C65   single    1.534  0.020  1.534
 VG7  C61  C62   single    1.536  0.020  1.536
 VG7  C62  C63   single    1.536  0.020  1.536
 VG7  C63  C64   single    1.524  0.020  1.524
 VG7  C64  C65   single    1.536  0.020  1.536
 VG7  C2   H2    single    0.930  0.020  1.080
 VG7  C6   H6    single    0.930  0.020  1.080
 VG7  N38  H38   single    0.890  0.020  1.040
 VG7  C4   H4    single    0.930  0.020  1.080
 VG7  N8   H8    single    0.860  0.020  1.020
 VG7  C10  H10   single    0.970  0.020  1.090
 VG7  C11  H111  single    0.970  0.020  1.090
 VG7  C11  H112  single    0.970  0.020  1.090
 VG7  C12  H12   single    0.970  0.020  1.090
 VG7  O13  H13   single    0.850  0.020  0.980
 VG7  C15  H151  single    0.970  0.020  1.090
 VG7  C15  H152  single    0.970  0.020  1.090
 VG7  C17  H17   single    0.930  0.020  1.080
 VG7  C21  H21   single    0.930  0.020  1.080
 VG7  N16  H16   single    0.890  0.020  1.040
 VG7  C18  H18   single    0.930  0.020  1.080
 VG7  C19  H19   single    0.930  0.020  1.080
 VG7  C20  H20   single    0.930  0.020  1.080
 VG7  C39  H391  single    0.970  0.020  1.090
 VG7  C39  H392  single    0.970  0.020  1.090
 VG7  C41  H411  single    0.970  0.020  1.090
 VG7  C41  H412  single    0.970  0.020  1.090
 VG7  C41  H413  single    0.970  0.020  1.090
 VG7  C51  H511  single    0.970  0.020  1.090
 VG7  C51  H512  single    0.970  0.020  1.090
 VG7  C49  H491  single    0.970  0.020  1.090
 VG7  C49  H492  single    0.970  0.020  1.090
 VG7  C50  H501  single    0.970  0.020  1.090
 VG7  C50  H502  single    0.970  0.020  1.090
 VG7  C59  H59   single    0.970  0.020  1.090
 VG7  C61  H611  single    0.970  0.020  1.090
 VG7  C61  H612  single    0.970  0.020  1.090
 VG7  C65  H651  single    0.970  0.020  1.090
 VG7  C65  H652  single    0.970  0.020  1.090
 VG7  C62  H621  single    0.970  0.020  1.090
 VG7  C62  H622  single    0.970  0.020  1.090
 VG7  C63  H631  single    0.970  0.020  1.090
 VG7  C63  H632  single    0.970  0.020  1.090
 VG7  C64  H641  single    0.970  0.020  1.090
 VG7  C64  H642  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
 VG7  N38   C1   C6    119.02  3.000
 VG7  N38   C1   C2    122.32  3.000
 VG7  C6    C1   C2    118.61  3.000
 VG7  H2    C2   C3    119.32  3.000
 VG7  H2    C2   C1    120.98  3.000
 VG7  C3    C2   C1    119.64  3.000
 VG7  C7    C3   C4    118.15  3.000
 VG7  C7    C3   C2    120.12  3.000
 VG7  C4    C3   C2    121.71  3.000
 VG7  H4    C4   C5    121.26  3.000
 VG7  H4    C4   C3    119.73  3.000
 VG7  C5    C4   C3    118.98  3.000
 VG7  N47   C5   C6    121.29  3.000
 VG7  N47   C5   C4    118.80  3.000
 VG7  C6    C5   C4    119.88  3.000
 VG7  H6    C6   C5    120.42  3.000
 VG7  H6    C6   C1    118.42  3.000
 VG7  C5    C6   C1    121.14  3.000
 VG7  O9    C7   N8    123.82  3.000
 VG7  O9    C7   C3    121.16  3.000
 VG7  N8    C7   C3    115.02  3.000
 VG7  H8    N8   C10   117.67  3.000
 VG7  H8    N8   C7    118.04  3.000
 VG7  C10   N8   C7    124.26  3.000
 VG7  H10   C10  C12   108.33  3.000
 VG7  H10   C10  C11   108.79  3.000
 VG7  C12   C10  C11   111.52  3.000
 VG7  H10   C10  N8    107.18  3.000
 VG7  C12   C10  N8    111.39  3.000
 VG7  C11   C10  N8    109.49  3.000
 VG7  H112  C11  H111  106.79  3.000
 VG7  H112  C11  C14   109.85  3.000
 VG7  H111  C11  C14   109.42  3.000
 VG7  H112  C11  C10   108.67  3.000
 VG7  H111  C11  C10   109.60  3.000
 VG7  C14   C11  C10   112.35  3.000
 VG7  H12   C12  C15   108.01  3.000
 VG7  H12   C12  O13   110.56  3.000
 VG7  C15   C12  O13   107.79  3.000
 VG7  H12   C12  C10   108.41  3.000
 VG7  C15   C12  C10   112.11  3.000
 VG7  O13   C12  C10   109.96  3.000
 VG7  H13   O13  C12   108.89  3.000
 VG7  C21   C14  C17   118.43  3.000
 VG7  C21   C14  C11   120.84  3.000
 VG7  C17   C14  C11   120.72  3.000
 VG7  H152  C15  H151  106.44  3.000
 VG7  H152  C15  N16   112.76  3.000
 VG7  H151  C15  N16   108.67  3.000
 VG7  H152  C15  C12   109.66  3.000
 VG7  H151  C15  C12   108.05  3.000
 VG7  N16   C15  C12   111.05  3.000
 VG7  H17   C17  C18   119.51  3.000
 VG7  H17   C17  C14   119.55  3.000
 VG7  C18   C17  C14   120.94  3.000
 VG7  H18   C18  C19   120.10  3.000
 VG7  H18   C18  C17   119.78  3.000
 VG7  C19   C18  C17   120.12  3.000
 VG7  H19   C19  C20   120.27  3.000
 VG7  H19   C19  C18   120.28  3.000
 VG7  C20   C19  C18   119.45  3.000
 VG7  H20   C20  C21   119.79  3.000
 VG7  H20   C20  C19   119.99  3.000
 VG7  C21   C20  C19   120.22  3.000
 VG7  H21   C21  C20   119.42  3.000
 VG7  H21   C21  C14   119.74  3.000
 VG7  C20   C21  C14   120.84  3.000
 VG7  H38   N38  C39   115.80  3.000
 VG7  H38   N38  C1    115.94  3.000
 VG7  C39   N38  C1    123.78  3.000
 VG7  H392  C39  H391  105.69  3.000
 VG7  H392  C39  C41   109.68  3.000
 VG7  H391  C39  C41   110.20  3.000
 VG7  H392  C39  N38   107.04  3.000
 VG7  H391  C39  N38   109.21  3.000
 VG7  C41   C39  N38   114.61  3.000
 VG7  H413  C41  H412  107.72  3.000
 VG7  H413  C41  H411  108.03  3.000
 VG7  H412  C41  H411  107.86  3.000
 VG7  H413  C41  C39   110.47  3.000
 VG7  H412  C41  C39   111.73  3.000
 VG7  H411  C41  C39   110.89  3.000
 VG7  C51   N47  C48   112.23  3.000
 VG7  C51   N47  C5    121.20  3.000
 VG7  C48   N47  C5    125.92  3.000
 VG7  O58   C48  C49   126.00  3.000
 VG7  O58   C48  N47   126.16  3.000
 VG7  C49   C48  N47   107.82  3.000
 VG7  H492  C49  H491  107.37  3.000
 VG7  H492  C49  C50   114.42  3.000
 VG7  H491  C49  C50   111.88  3.000
 VG7  H492  C49  C48   110.91  3.000
 VG7  H491  C49  C48   107.95  3.000
 VG7  C50   C49  C48   104.17  3.000
 VG7  H502  C50  H501  108.05  3.000
 VG7  H502  C50  C51   109.97  3.000
 VG7  H501  C50  C51   111.95  3.000
 VG7  H502  C50  C49   110.21  3.000
 VG7  H501  C50  C49   113.48  3.000
 VG7  C51   C50  C49   103.12  3.000
 VG7  H512  C51  H511  108.09  3.000
 VG7  H512  C51  C50   111.35  3.000
 VG7  H511  C51  C50   113.05  3.000
 VG7  H512  C51  N47   110.75  3.000
 VG7  H511  C51  N47   110.41  3.000
 VG7  C50   C51  N47   103.16  3.000
 VG7  H16   N16  C59   108.89  3.000
 VG7  H16   N16  C15   108.21  3.000
 VG7  C59   N16  C15   113.45  3.000
 VG7  H59   C59  C65   108.12  3.000
 VG7  H59   C59  C61   107.58  3.000
 VG7  C65   C59  C61   109.37  3.000
 VG7  H59   C59  N16   110.29  3.000
 VG7  C65   C59  N16   109.61  3.000
 VG7  C61   C59  N16   111.78  3.000
 VG7  H612  C61  H611  106.13  3.000
 VG7  H612  C61  C62   109.75  3.000
 VG7  H611  C61  C62   110.78  3.000
 VG7  H612  C61  C59   111.03  3.000
 VG7  H611  C61  C59   108.23  3.000
 VG7  C62   C61  C59   110.80  3.000
 VG7  H622  C62  H621  106.27  3.000
 VG7  H622  C62  C63   109.38  3.000
 VG7  H621  C62  C63   109.75  3.000
 VG7  H622  C62  C61   109.85  3.000
 VG7  H621  C62  C61   109.24  3.000
 VG7  C63   C62  C61   112.17  3.000
 VG7  H632  C63  H631  106.07  3.000
 VG7  H632  C63  C64   109.06  3.000
 VG7  H631  C63  C64   110.73  3.000
 VG7  H632  C63  C62   110.04  3.000
 VG7  H631  C63  C62   110.12  3.000
 VG7  C64   C63  C62   110.71  3.000
 VG7  H642  C64  H641  105.91  3.000
 VG7  H642  C64  C65   109.98  3.000
 VG7  H641  C64  C65   110.19  3.000
 VG7  H642  C64  C63   110.68  3.000
 VG7  H641  C64  C63   108.89  3.000
 VG7  C65   C64  C63   111.07  3.000
 VG7  H652  C65  H651  106.61  3.000
 VG7  H652  C65  C64   109.61  3.000
 VG7  H651  C65  C64   110.20  3.000
 VG7  H652  C65  C59   108.47  3.000
 VG7  H651  C65  C59   108.94  3.000
 VG7  C64   C65  C59   112.81  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
 VG7  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 VG7  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 VG7  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 VG7  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 VG7  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 VG7  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 VG7  CONST_07  C19   C18  C17  C14     0.00   0.0  0
 VG7  CONST_08  C19   C20  C21  C14     0.00   0.0  0
 VG7  CONST_09  C20   C21  C14  C17     0.00   0.0  0
 VG7  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 VG7  CONST_11  C21   C14  C17  C18     0.00   0.0  0
 VG7  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 VG7  CONST_13  N47   C5   C6   C1    180.00   0.0  0
 VG7  CONST_14  N47   C5   C4   C3    180.00   0.0  0
 VG7  CONST_15  C49   C48  N47  C5    180.00   0.0  0
 VG7  CONST_16  C51   N47  C48  C49     0.00   0.0  0
 VG7  CONST_17  C7    C3   C2   C1    180.00   0.0  0
 VG7  CONST_18  N38   C1   C2   C3    180.00   0.0  0
 VG7  CONST_19  C7    C3   C4   C5    180.00   0.0  0
 VG7  CONST_20  N38   C1   C6   C5    180.00   0.0  0
 VG7  CONST_21  C18   C17  C14  C11   180.00   0.0  0
 VG7  CONST_22  C20   C21  C14  C11   180.00   0.0  0
 VG7  CONST_23  O58   C48  N47  C5      0.00   0.0  0
 VG7  CONST_24  O58   C48  N47  C51   180.00   0.0  0
 VG7  CONST_25  H6    C6   C1   C2    180.00   0.0  0
 VG7  CONST_26  H4    C4   C3   C2    180.00   0.0  0
 VG7  CONST_27  H2    C2   C3   C4    180.00   0.0  0
 VG7  CONST_28  H18   C18  C17  C14   180.00   0.0  0
 VG7  CONST_29  H20   C20  C21  C14   180.00   0.0  0
 VG7  CONST_30  H21   C21  C14  C17   180.00   0.0  0
 VG7  CONST_31  H19   C19  C18  C17   180.00   0.0  0
 VG7  CONST_32  H17   C17  C18  C19   180.00   0.0  0
 VG7  CONST_33  C39   N38  C1   C2      0.00   0.0  0
 VG7  CONST_34  C39   N38  C1   C6    180.00   0.0  0
 VG7  CONST_35  H38   N38  C1   C2    180.00   0.0  0
 VG7  CONST_36  C10   N8   C7   C3    180.00   0.0  0
 VG7  CONST_37  H8    N8   C7   C3      0.00   0.0  0
 VG7  CONST_38  C10   N8   C7   O9      0.00   0.0  0
 VG7  Var_01    C48   N47  C5   C4    148.30  30.0  2
 VG7  Var_02    C50   C51  N47  C5   -166.81  30.0  1
 VG7  Var_03    C50   C49  C48  N47   -15.64  30.0  1
 VG7  Var_04    C49   C50  C51  N47   -29.92  30.0  1
 VG7  Var_05    C51   C50  C49  C48    27.92  30.0  1
 VG7  Var_06    C63   C62  C61  C59    30.82  30.0  1
 VG7  Var_07    C63   C64  C65  C59    27.75  30.0  1
 VG7  Var_08    C64   C63  C62  C61    31.65  30.0  1
 VG7  Var_09    C65   C64  C63  C62   -63.02  30.0  1
 VG7  Var_10    N8    C7   C3   C2     44.68  30.0  2
 VG7  Var_11    C17   C14  C11  C10   113.69  30.0  2
 VG7  Var_12    C41   C39  N38  C1    -70.54  30.0  3
 VG7  Var_13    C59   N16  C15  C12   174.76  30.0  3
 VG7  Var_14    H411  C41  C39  N38   -62.51  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
 VG7  chir_01  C10  N8   C11  C12  negativ
 VG7  chir_02  C12  O13  C10  C15  negativ
 VG7  chir_03  C59  N16  C61  C65  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
 VG7  plan-1  C1   0.020
 VG7  plan-1  C2   0.020
 VG7  plan-1  C3   0.020
 VG7  plan-1  C4   0.020
 VG7  plan-1  C5   0.020
 VG7  plan-1  C6   0.020
 VG7  plan-1  C7   0.020
 VG7  plan-1  N38  0.020
 VG7  plan-1  N47  0.020
 VG7  plan-1  H2   0.020
 VG7  plan-1  H6   0.020
 VG7  plan-1  H4   0.020
 VG7  plan-2  C11  0.020
 VG7  plan-2  C14  0.020
 VG7  plan-2  C17  0.020
 VG7  plan-2  C18  0.020
 VG7  plan-2  C19  0.020
 VG7  plan-2  C20  0.020
 VG7  plan-2  C21  0.020
 VG7  plan-2  H17  0.020
 VG7  plan-2  H21  0.020
 VG7  plan-2  H18  0.020
 VG7  plan-2  H19  0.020
 VG7  plan-2  H20  0.020
 VG7  plan-3  C1   0.020
 VG7  plan-3  N38  0.020
 VG7  plan-3  C39  0.020
 VG7  plan-3  H38  0.020
 VG7  plan-4  C3   0.020
 VG7  plan-4  C7   0.020
 VG7  plan-4  N8   0.020
 VG7  plan-4  O9   0.020
 VG7  plan-4  C10  0.020
 VG7  plan-4  H8   0.020
 VG7  plan-5  C5   0.020
 VG7  plan-5  N47  0.020
 VG7  plan-5  C48  0.020
 VG7  plan-5  C49  0.020
 VG7  plan-5  C51  0.020
 VG7  plan-5  O58  0.020

