# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 03:04:01 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-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)CNCc3cccc(c3)C(F)(F)F)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
 VG6  VG6  N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide  ligand  76  41  .  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_VG6
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
 VG6  C1    C  CR6   0   0.429  30.1099  -2.0240  35.5111
 VG6  C2    C  CR16  0  -0.402  29.9285  -1.0394  34.5288
 VG6  C3    C  CR6   0  -0.001  30.3372   0.2620  34.7839
 VG6  C4    C  CR16  0  -0.412  30.8938   0.6271  36.0002
 VG6  C5    C  CR6   0   0.404  31.0204  -0.3349  37.0051
 VG6  C6    C  CR16  0  -0.421  30.6490  -1.6500  36.7509
 VG6  C7    C  C     0   0.502  30.2133   1.3070  33.7214
 VG6  N8    N  NH1   0  -0.627  29.0055   1.3673  33.1345
 VG6  O9    O  O     0  -0.478  31.1516   2.0335  33.4303
 VG6  C10   C  CH1   0  -0.121  28.6862   2.1961  31.9937
 VG6  C11   C  CH2   0  -0.519  27.9053   1.3686  30.9635
 VG6  C12   C  CH1   0   0.043  27.9135   3.4557  32.4214
 VG6  O13   O  OH1   0  -0.661  27.5182   4.2115  31.2958
 VG6  C14   C  CR6   0   0.150  28.5788   0.0589  30.6579
 VG6  C15   C  CH2   0  -0.279  28.7080   4.3095  33.4016
 VG6  N16   N  NH1   0  -0.583  27.9222   5.4381  33.8551
 VG6  C17   C  CR16  0  -0.330  27.9808  -1.1484  31.0071
 VG6  C18   C  CR16  0  -0.243  28.6101  -2.3593  30.7437
 VG6  C19   C  CR16  0  -0.270  29.8562  -2.3793  30.1343
 VG6  C20   C  CR16  0  -0.240  30.4619  -1.1801  29.7783
 VG6  C21   C  CR16  0  -0.299  29.8260   0.0256  30.0357
 VG6  N38   N  NH1   0  -0.692  29.8217  -3.3396  35.2852
 VG6  C39   C  CH2   0  -0.317  29.0368  -3.8105  34.1694
 VG6  C41   C  CH3   0  -0.671  27.5516  -3.4795  34.2615
 VG6  N47   N  NT    0  -0.585  31.5435   0.0499  38.2476
 VG6  C48   C  C     0   0.527  31.2252  -0.5004  39.4592
 VG6  C49   C  CH2   0  -0.585  31.8992   0.3236  40.5314
 VG6  C50   C  CH2   0  -0.476  32.9514   1.1227  39.7785
 VG6  C51   C  CH2   0  -0.288  32.3428   1.2634  38.3887
 VG6  O58   O  O     0  -0.468  30.4907  -1.4498  39.6458
 VG6  C59   C  CH2   0  -0.395  28.5729   6.2344  34.8797
 VG6  C61   C  CR6   0   0.126  29.9007   6.8358  34.4768
 VG6  C64   C  CR16  0  -0.281  31.1061   6.2359  34.8306
 VG6  C65   C  CR16  0  -0.228  32.3160   6.7681  34.4101
 VG6  C66   C  CR16  0  -0.299  32.3426   7.9135  33.6286
 VG6  C67   C  CR6   0  -0.175  31.1447   8.5212  33.2730
 VG6  C68   C  CR16  0  -0.330  29.9335   7.9816  33.6907
 VG6  C73   C  CT    0   1.050  31.1327   9.7368  32.4011
 VG6  F74   F  F     0  -0.312  30.2414  10.6468  32.8172
 VG6  F75   F  F     0  -0.316  30.8018   9.4330  31.1356
 VG6  F76   F  F     0  -0.305  32.3207  10.3480  32.3523
 VG6  H2    H  HCR6  0   0.272  29.5192  -1.2928  33.5576
 VG6  H6    H  HCR6  0   0.272  30.7828  -2.4117  37.5040
 VG6  H38   H  HNH1  0   0.383  29.8383  -3.9398  36.0931
 VG6  H4    H  HCR6  0   0.262  31.1878   1.6541  36.1645
 VG6  H8    H  HNH1  0   0.399  28.2702   0.7866  33.5082
 VG6  H10   H  HCH1  0   0.254  29.6366   2.5070  31.5500
 VG6  H111  H  HCH2  0   0.249  26.8953   1.1802  31.3399
 VG6  H112  H  HCH2  0   0.265  27.7958   1.9568  30.0516
 VG6  H12   H  HCH1  0   0.227  26.9832   3.1432  32.9088
 VG6  H13   H  HOH1  0   0.446  28.3108   4.5026  30.8298
 VG6  H151  H  HCH2  0   0.227  28.9618   3.7125  34.2802
 VG6  H152  H  HCH2  0   0.202  29.6649   4.5916  32.9351
 VG6  H17   H  HCR6  0   0.248  27.0056  -1.1431  31.4802
 VG6  H21   H  HCR6  0   0.247  30.3078   0.9537  29.7502
 VG6  H16   H  HNH1  0   0.343  27.6708   6.0258  33.0699
 VG6  H591  H  HCH2  0   0.254  27.8866   7.0328  35.1718
 VG6  H592  H  HCH2  0   0.243  28.7160   5.6053  35.7628
 VG6  H18   H  HCR6  0   0.256  28.1243  -3.2886  31.0149
 VG6  H19   H  HCR6  0   0.254  30.3495  -3.3215  29.9330
 VG6  H20   H  HCR6  0   0.253  31.4311  -1.1848  29.2956
 VG6  H391  H  HCH2  0   0.230  29.4537  -3.4163  33.2394
 VG6  H392  H  HCH2  0   0.256  29.1706  -4.8915  34.1188
 VG6  H411  H  HCH3  0   0.231  27.1013  -3.9544  35.1339
 VG6  H412  H  HCH3  0   0.227  27.3833  -2.4047  34.3398
 VG6  H413  H  HCH3  0   0.229  27.0246  -3.8354  33.3751
 VG6  H511  H  HCH2  0   0.265  33.0923   1.3235  37.6000
 VG6  H512  H  HCH2  0   0.248  31.7095   2.1543  38.3223
 VG6  H491  H  HCH2  0   0.279  31.1393   0.9740  40.9735
 VG6  H492  H  HCH2  0   0.279  32.2927  -0.3092  41.3255
 VG6  H501  H  HCH2  0   0.262  33.1674   2.0898  40.2273
 VG6  H502  H  HCH2  0   0.254  33.8837   0.5595  39.7199
 VG6  H64   H  HCR6  0   0.255  31.1004   5.3444  35.4468
 VG6  H68   H  HCR6  0   0.269  28.9978   8.4542  33.4127
 VG6  H65   H  HCR6  0   0.266  33.2453   6.2908  34.6911
 VG6  H66   H  HCR6  0   0.271  33.2937   8.3201  33.3131

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
 VG6  C1   C2    aromatic  1.403  0.020  1.403
 VG6  C1   C6    aromatic  1.403  0.020  1.403
 VG6  C1   N38   single    1.366  0.020  1.366
 VG6  C2   C3    aromatic  1.388  0.020  1.388
 VG6  C3   C4    aromatic  1.387  0.020  1.387
 VG6  C3   C7    single    1.495  0.020  1.495
 VG6  C4   C5    aromatic  1.397  0.020  1.397
 VG6  C5   C6    aromatic  1.390  0.020  1.390
 VG6  C5   N47   single    1.402  0.020  1.402
 VG6  C7   N8    single    1.344  0.020  1.344
 VG6  C7   O9    double    1.222  0.020  1.222
 VG6  N8   C10   single    1.446  0.020  1.446
 VG6  C10  C11   single    1.535  0.020  1.535
 VG6  C10  C12   single    1.538  0.020  1.538
 VG6  C11  C14   single    1.504  0.020  1.504
 VG6  C12  O13   single    1.412  0.020  1.412
 VG6  C12  C15   single    1.523  0.020  1.523
 VG6  C14  C17   aromatic  1.392  0.020  1.392
 VG6  C14  C21   aromatic  1.394  0.020  1.394
 VG6  C15  N16   single    1.448  0.020  1.448
 VG6  N16  C59   single    1.452  0.020  1.452
 VG6  C17  C18   aromatic  1.390  0.020  1.390
 VG6  C18  C19   aromatic  1.387  0.020  1.387
 VG6  C19  C20   aromatic  1.390  0.020  1.390
 VG6  C20  C21   aromatic  1.387  0.020  1.387
 VG6  N38  C39   single    1.443  0.020  1.443
 VG6  C39  C41   single    1.524  0.020  1.524
 VG6  N47  C48   single    1.368  0.020  1.368
 VG6  N47  C51   single    1.460  0.020  1.460
 VG6  C48  C49   single    1.511  0.020  1.511
 VG6  C48  O58   double    1.215  0.020  1.215
 VG6  C49  C50   single    1.521  0.020  1.521
 VG6  C50  C51   single    1.524  0.020  1.524
 VG6  C59  C61   single    1.512  0.020  1.512
 VG6  C61  C64   aromatic  1.392  0.020  1.392
 VG6  C61  C68   aromatic  1.390  0.020  1.390
 VG6  C64  C65   aromatic  1.387  0.020  1.387
 VG6  C65  C66   aromatic  1.387  0.020  1.387
 VG6  C66  C67   aromatic  1.390  0.020  1.390
 VG6  C67  C68   aromatic  1.390  0.020  1.390
 VG6  C67  C73   single    1.496  0.020  1.496
 VG6  C73  F74   single    1.340  0.020  1.340
 VG6  C73  F75   single    1.343  0.020  1.343
 VG6  C73  F76   single    1.337  0.020  1.337
 VG6  C2   H2    single    0.930  0.020  1.080
 VG6  C6   H6    single    0.930  0.020  1.080
 VG6  N38  H38   single    0.890  0.020  1.040
 VG6  C4   H4    single    0.930  0.020  1.080
 VG6  N8   H8    single    0.860  0.020  1.020
 VG6  C10  H10   single    0.970  0.020  1.090
 VG6  C11  H111  single    0.970  0.020  1.090
 VG6  C11  H112  single    0.970  0.020  1.090
 VG6  C12  H12   single    0.970  0.020  1.090
 VG6  O13  H13   single    0.850  0.020  0.980
 VG6  C15  H151  single    0.970  0.020  1.090
 VG6  C15  H152  single    0.970  0.020  1.090
 VG6  C17  H17   single    0.930  0.020  1.080
 VG6  C21  H21   single    0.930  0.020  1.080
 VG6  N16  H16   single    0.890  0.020  1.040
 VG6  C59  H591  single    0.970  0.020  1.090
 VG6  C59  H592  single    0.970  0.020  1.090
 VG6  C18  H18   single    0.930  0.020  1.080
 VG6  C19  H19   single    0.930  0.020  1.080
 VG6  C20  H20   single    0.930  0.020  1.080
 VG6  C39  H391  single    0.970  0.020  1.090
 VG6  C39  H392  single    0.970  0.020  1.090
 VG6  C41  H411  single    0.970  0.020  1.090
 VG6  C41  H412  single    0.970  0.020  1.090
 VG6  C41  H413  single    0.970  0.020  1.090
 VG6  C51  H511  single    0.970  0.020  1.090
 VG6  C51  H512  single    0.970  0.020  1.090
 VG6  C49  H491  single    0.970  0.020  1.090
 VG6  C49  H492  single    0.970  0.020  1.090
 VG6  C50  H501  single    0.970  0.020  1.090
 VG6  C50  H502  single    0.970  0.020  1.090
 VG6  C64  H64   single    0.930  0.020  1.080
 VG6  C68  H68   single    0.930  0.020  1.080
 VG6  C65  H65   single    0.930  0.020  1.080
 VG6  C66  H66   single    0.930  0.020  1.080

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
 VG6  N38   C1   C6    118.96  3.000
 VG6  N38   C1   C2    122.22  3.000
 VG6  C6    C1   C2    118.79  3.000
 VG6  H2    C2   C3    119.68  3.000
 VG6  H2    C2   C1    120.81  3.000
 VG6  C3    C2   C1    119.44  3.000
 VG6  C7    C3   C4    118.20  3.000
 VG6  C7    C3   C2    120.02  3.000
 VG6  C4    C3   C2    121.76  3.000
 VG6  H4    C4   C5    121.36  3.000
 VG6  H4    C4   C3    119.52  3.000
 VG6  C5    C4   C3    119.08  3.000
 VG6  N47   C5   C6    121.43  3.000
 VG6  N47   C5   C4    118.84  3.000
 VG6  C6    C5   C4    119.72  3.000
 VG6  H6    C6   C5    120.46  3.000
 VG6  H6    C6   C1    118.43  3.000
 VG6  C5    C6   C1    121.10  3.000
 VG6  O9    C7   N8    124.01  3.000
 VG6  O9    C7   C3    121.41  3.000
 VG6  N8    C7   C3    114.58  3.000
 VG6  H8    N8   C10   117.47  3.000
 VG6  H8    N8   C7    117.87  3.000
 VG6  C10   N8   C7    124.66  3.000
 VG6  H10   C10  C12   108.44  3.000
 VG6  H10   C10  C11   108.85  3.000
 VG6  C12   C10  C11   111.87  3.000
 VG6  H10   C10  N8    106.92  3.000
 VG6  C12   C10  N8    111.15  3.000
 VG6  C11   C10  N8    109.45  3.000
 VG6  H112  C11  H111  106.72  3.000
 VG6  H112  C11  C14   110.16  3.000
 VG6  H111  C11  C14   109.47  3.000
 VG6  H112  C11  C10   108.76  3.000
 VG6  H111  C11  C10   109.37  3.000
 VG6  C14   C11  C10   112.21  3.000
 VG6  H12   C12  C15   108.45  3.000
 VG6  H12   C12  O13   105.63  3.000
 VG6  C15   C12  O13   111.03  3.000
 VG6  H12   C12  C10   108.45  3.000
 VG6  C15   C12  C10   112.08  3.000
 VG6  O13   C12  C10   110.92  3.000
 VG6  H13   O13  C12   108.46  3.000
 VG6  C21   C14  C17   118.40  3.000
 VG6  C21   C14  C11   120.80  3.000
 VG6  C17   C14  C11   120.80  3.000
 VG6  H152  C15  H151  106.19  3.000
 VG6  H152  C15  N16   113.86  3.000
 VG6  H151  C15  N16   107.47  3.000
 VG6  H152  C15  C12   108.91  3.000
 VG6  H151  C15  C12   109.42  3.000
 VG6  N16   C15  C12   110.81  3.000
 VG6  H16   N16  C59   109.89  3.000
 VG6  H16   N16  C15   110.14  3.000
 VG6  C59   N16  C15   113.91  3.000
 VG6  H17   C17  C18   119.63  3.000
 VG6  H17   C17  C14   119.46  3.000
 VG6  C18   C17  C14   120.91  3.000
 VG6  H18   C18  C19   120.03  3.000
 VG6  H18   C18  C17   119.80  3.000
 VG6  C19   C18  C17   120.17  3.000
 VG6  H19   C19  C20   120.32  3.000
 VG6  H19   C19  C18   120.24  3.000
 VG6  C20   C19  C18   119.44  3.000
 VG6  H20   C20  C21   119.78  3.000
 VG6  H20   C20  C19   120.04  3.000
 VG6  C21   C20  C19   120.18  3.000
 VG6  H21   C21  C20   119.45  3.000
 VG6  H21   C21  C14   119.64  3.000
 VG6  C20   C21  C14   120.91  3.000
 VG6  H38   N38  C39   115.78  3.000
 VG6  H38   N38  C1    115.99  3.000
 VG6  C39   N38  C1    123.85  3.000
 VG6  H392  C39  H391  105.74  3.000
 VG6  H392  C39  C41   109.73  3.000
 VG6  H391  C39  C41   110.17  3.000
 VG6  H392  C39  N38   107.01  3.000
 VG6  H391  C39  N38   109.43  3.000
 VG6  C41   C39  N38   114.35  3.000
 VG6  H413  C41  H412  107.78  3.000
 VG6  H413  C41  H411  107.97  3.000
 VG6  H412  C41  H411  107.93  3.000
 VG6  H413  C41  C39   110.53  3.000
 VG6  H412  C41  C39   111.64  3.000
 VG6  H411  C41  C39   110.86  3.000
 VG6  C51   N47  C48   112.09  3.000
 VG6  C51   N47  C5    121.20  3.000
 VG6  C48   N47  C5    125.99  3.000
 VG6  O58   C48  C49   125.94  3.000
 VG6  O58   C48  N47   126.23  3.000
 VG6  C49   C48  N47   107.77  3.000
 VG6  H492  C49  H491  107.57  3.000
 VG6  H492  C49  C50   114.60  3.000
 VG6  H491  C49  C50   111.62  3.000
 VG6  H492  C49  C48   111.21  3.000
 VG6  H491  C49  C48   107.54  3.000
 VG6  C50   C49  C48   104.12  3.000
 VG6  H502  C50  H501  108.15  3.000
 VG6  H502  C50  C51   109.88  3.000
 VG6  H501  C50  C51   111.93  3.000
 VG6  H502  C50  C49   110.28  3.000
 VG6  H501  C50  C49   113.60  3.000
 VG6  C51   C50  C49   102.93  3.000
 VG6  H512  C51  H511  108.00  3.000
 VG6  H512  C51  C50   111.19  3.000
 VG6  H511  C51  C50   112.99  3.000
 VG6  H512  C51  N47   110.72  3.000
 VG6  H511  C51  N47   110.64  3.000
 VG6  C50   C51  N47   103.30  3.000
 VG6  H592  C59  H591  106.65  3.000
 VG6  H592  C59  C61   109.20  3.000
 VG6  H591  C59  C61   109.40  3.000
 VG6  H592  C59  N16   108.24  3.000
 VG6  H591  C59  N16   107.94  3.000
 VG6  C61   C59  N16   115.06  3.000
 VG6  C68   C61  C64   118.59  3.000
 VG6  C68   C61  C59   119.95  3.000
 VG6  C64   C61  C59   121.41  3.000
 VG6  H64   C64  C65   119.51  3.000
 VG6  H64   C64  C61   119.63  3.000
 VG6  C65   C64  C61   120.86  3.000
 VG6  H65   C65  C66   119.62  3.000
 VG6  H65   C65  C64   120.08  3.000
 VG6  C66   C65  C64   120.30  3.000
 VG6  H66   C66  C67   121.27  3.000
 VG6  H66   C66  C65   119.46  3.000
 VG6  C67   C66  C65   119.27  3.000
 VG6  C73   C67  C68   118.91  3.000
 VG6  C73   C67  C66   120.77  3.000
 VG6  C68   C67  C66   120.29  3.000
 VG6  H68   C68  C67   120.37  3.000
 VG6  H68   C68  C61   118.94  3.000
 VG6  C67   C68  C61   120.69  3.000
 VG6  F76   C73  F75   106.74  3.000
 VG6  F76   C73  F74   106.97  3.000
 VG6  F75   C73  F74   106.40  3.000
 VG6  F76   C73  C67   112.68  3.000
 VG6  F75   C73  C67   111.56  3.000
 VG6  F74   C73  C67   112.10  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
 VG6  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 VG6  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 VG6  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 VG6  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 VG6  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 VG6  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 VG6  CONST_07  C19   C18  C17  C14     0.00   0.0  0
 VG6  CONST_08  C19   C20  C21  C14     0.00   0.0  0
 VG6  CONST_09  C20   C21  C14  C17     0.00   0.0  0
 VG6  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 VG6  CONST_11  C21   C14  C17  C18     0.00   0.0  0
 VG6  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 VG6  CONST_13  C66   C65  C64  C61     0.00   0.0  0
 VG6  CONST_14  C66   C67  C68  C61     0.00   0.0  0
 VG6  CONST_15  C67   C68  C61  C64     0.00   0.0  0
 VG6  CONST_16  C67   C66  C65  C64     0.00   0.0  0
 VG6  CONST_17  C68   C61  C64  C65     0.00   0.0  0
 VG6  CONST_18  C68   C67  C66  C65     0.00   0.0  0
 VG6  CONST_19  N47   C5   C6   C1    180.00   0.0  0
 VG6  CONST_20  N47   C5   C4   C3    180.00   0.0  0
 VG6  CONST_21  C49   C48  N47  C5    180.00   0.0  0
 VG6  CONST_22  C51   N47  C48  C49     0.00   0.0  0
 VG6  CONST_23  C7    C3   C2   C1    180.00   0.0  0
 VG6  CONST_24  N38   C1   C2   C3    180.00   0.0  0
 VG6  CONST_25  C7    C3   C4   C5    180.00   0.0  0
 VG6  CONST_26  N38   C1   C6   C5    180.00   0.0  0
 VG6  CONST_27  C18   C17  C14  C11   180.00   0.0  0
 VG6  CONST_28  C20   C21  C14  C11   180.00   0.0  0
 VG6  CONST_29  C65   C64  C61  C59   180.00   0.0  0
 VG6  CONST_30  C67   C68  C61  C59   180.00   0.0  0
 VG6  CONST_31  C73   C67  C68  C61   180.00   0.0  0
 VG6  CONST_32  C73   C67  C66  C65   180.00   0.0  0
 VG6  CONST_33  O58   C48  N47  C5      0.00   0.0  0
 VG6  CONST_34  O58   C48  N47  C51   180.00   0.0  0
 VG6  CONST_35  H6    C6   C1   C2    180.00   0.0  0
 VG6  CONST_36  H4    C4   C3   C2    180.00   0.0  0
 VG6  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 VG6  CONST_38  H18   C18  C17  C14   180.00   0.0  0
 VG6  CONST_39  H20   C20  C21  C14   180.00   0.0  0
 VG6  CONST_40  H21   C21  C14  C17   180.00   0.0  0
 VG6  CONST_41  H19   C19  C18  C17   180.00   0.0  0
 VG6  CONST_42  H17   C17  C18  C19   180.00   0.0  0
 VG6  CONST_43  H65   C65  C64  C61   180.00   0.0  0
 VG6  CONST_44  H68   C68  C61  C64   180.00   0.0  0
 VG6  CONST_45  H66   C66  C65  C64   180.00   0.0  0
 VG6  CONST_46  H64   C64  C65  C66   180.00   0.0  0
 VG6  CONST_47  C39   N38  C1   C2      0.00   0.0  0
 VG6  CONST_48  C39   N38  C1   C6    180.00   0.0  0
 VG6  CONST_49  H38   N38  C1   C2    180.00   0.0  0
 VG6  CONST_50  C10   N8   C7   C3    180.00   0.0  0
 VG6  CONST_51  H8    N8   C7   C3      0.00   0.0  0
 VG6  CONST_52  C10   N8   C7   O9      0.00   0.0  0
 VG6  Var_01    C48   N47  C5   C4    149.31  30.0  2
 VG6  Var_02    C50   C51  N47  C5   -167.56  30.0  1
 VG6  Var_03    C50   C49  C48  N47   -16.57  30.0  1
 VG6  Var_04    C49   C50  C51  N47   -30.26  30.0  1
 VG6  Var_05    C51   C50  C49  C48    28.63  30.0  1
 VG6  Var_06    N8    C7   C3   C2     49.53  30.0  2
 VG6  Var_07    C17   C14  C11  C10   114.07  30.0  2
 VG6  Var_08    C64   C61  C59  N16   -98.21  30.0  2
 VG6  Var_09    F74   C73  C67  C66  -138.74  30.0  2
 VG6  Var_10    C41   C39  N38  C1    -71.24  30.0  3
 VG6  Var_11    C61   C59  N16  C15    59.39  30.0  3
 VG6  Var_12    C59   N16  C15  C12   175.01  30.0  3
 VG6  Var_13    H411  C41  C39  N38   -62.08  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
 VG6  chir_01  C10  N8   C11  C12  negativ
 VG6  chir_02  C12  O13  C10  C15  negativ

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
 VG6  plan-1  C1   0.020
 VG6  plan-1  C2   0.020
 VG6  plan-1  C3   0.020
 VG6  plan-1  C4   0.020
 VG6  plan-1  C5   0.020
 VG6  plan-1  C6   0.020
 VG6  plan-1  C7   0.020
 VG6  plan-1  N38  0.020
 VG6  plan-1  N47  0.020
 VG6  plan-1  H2   0.020
 VG6  plan-1  H6   0.020
 VG6  plan-1  H4   0.020
 VG6  plan-2  C11  0.020
 VG6  plan-2  C14  0.020
 VG6  plan-2  C17  0.020
 VG6  plan-2  C18  0.020
 VG6  plan-2  C19  0.020
 VG6  plan-2  C20  0.020
 VG6  plan-2  C21  0.020
 VG6  plan-2  H17  0.020
 VG6  plan-2  H21  0.020
 VG6  plan-2  H18  0.020
 VG6  plan-2  H19  0.020
 VG6  plan-2  H20  0.020
 VG6  plan-3  C59  0.020
 VG6  plan-3  C61  0.020
 VG6  plan-3  C64  0.020
 VG6  plan-3  C65  0.020
 VG6  plan-3  C66  0.020
 VG6  plan-3  C67  0.020
 VG6  plan-3  C68  0.020
 VG6  plan-3  C73  0.020
 VG6  plan-3  H64  0.020
 VG6  plan-3  H68  0.020
 VG6  plan-3  H65  0.020
 VG6  plan-3  H66  0.020
 VG6  plan-4  C1   0.020
 VG6  plan-4  N38  0.020
 VG6  plan-4  C39  0.020
 VG6  plan-4  H38  0.020
 VG6  plan-5  C3   0.020
 VG6  plan-5  C7   0.020
 VG6  plan-5  N8   0.020
 VG6  plan-5  O9   0.020
 VG6  plan-5  C10  0.020
 VG6  plan-5  H8   0.020
 VG6  plan-6  C5   0.020
 VG6  plan-6  N47  0.020
 VG6  plan-6  C48  0.020
 VG6  plan-6  C49  0.020
 VG6  plan-6  C51  0.020
 VG6  plan-6  O58  0.020

