# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 02:41:33 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4C=CCC4=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
 VG4  VG4  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide  ligand  86  42  .  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_VG4
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
 VG4  C1    C  CR6   0   0.408  31.4434  -0.5148  37.1006
 VG4  C2    C  CR16  0  -0.379  31.4420   0.3012  35.9717
 VG4  C3    C  CR6   0   0.001  30.7057  -0.0815  34.8631
 VG4  C4    C  CR16  0  -0.432  29.9872  -1.2741  34.8530
 VG4  C5    C  CR6   0   0.432  29.9998  -2.0878  35.9827
 VG4  C6    C  CR16  0  -0.402  30.7301  -1.7040  37.1077
 VG4  C7    C  C     0   0.519  30.7059   0.8205  33.6685
 VG4  N8    N  NH1   0  -0.636  29.5082   0.9675  33.0772
 VG4  O9    O  O     0  -0.479  31.7259   1.3815  33.2987
 VG4  C10   C  CH1   0  -0.105  29.2822   1.6734  31.8352
 VG4  C11   C  CH2   0  -0.550  28.5869   0.7378  30.8345
 VG4  C12   C  CH1   0   0.043  28.4600   2.9470  32.0982
 VG4  O13   O  OH1   0  -0.673  28.1233   3.5908  30.8862
 VG4  C14   C  CR6   0   0.155  29.2840  -0.5891  30.7270
 VG4  C15   C  CH2   0  -0.272  29.2303   3.9504  32.9412
 VG4  N16   N  NH1   0  -0.596  28.3585   5.0484  33.3104
 VG4  C17   C  CH1   0  -0.217  28.8941   6.0706  34.2012
 VG4  C18   C  C     0   0.563  30.0360   6.8505  33.5444
 VG4  N19   N  NH1   0  -0.649  29.6697   8.0136  32.9840
 VG4  O20   O  O     0  -0.507  31.1772   6.4078  33.4838
 VG4  C21   C  CH1   0  -0.045  30.5552   8.8714  32.2184
 VG4  C22   C  CH3   0  -0.677  29.3280   5.5008  35.5406
 VG4  C23   C  CH2   0  -0.428  31.4084   9.7697  33.1156
 VG4  C24   C  CH2   0  -0.440  32.2949  10.6920  32.2835
 VG4  C25   C  CH2   0  -0.432  31.4692  11.5256  31.3097
 VG4  C26   C  CH2   0  -0.437  30.6112  10.6337  30.4178
 VG4  C27   C  CH2   0  -0.455  29.7281   9.7038  31.2433
 VG4  C56   C  CR16  0  -0.338  28.6656  -1.7541  31.1723
 VG4  C57   C  CR16  0  -0.247  29.3192  -2.9789  31.1081
 VG4  C58   C  CR16  0  -0.266  30.6083  -3.0540  30.6005
 VG4  C59   C  CR16  0  -0.242  31.2344  -1.8977  30.1507
 VG4  C60   C  CR16  0  -0.295  30.5761  -0.6782  30.2121
 VG4  O66   O  O2    0  -0.482  29.3703  -3.2697  36.0819
 VG4  C67   C  CH2   0  -0.198  28.5891  -3.7659  35.0020
 VG4  C68   C  CH2   0  -0.474  27.2347  -3.0891  34.8689
 VG4  C71   C  CH3   0  -0.675  26.3790  -3.7941  33.8249
 VG4  N77   N  NR5   0  -0.630  32.1847  -0.1228  38.2266
 VG4  C78   C  CR15  0   0.036  33.4247   0.5418  38.1588
 VG4  C79   C  CR15  0  -0.376  33.8440   0.9054  39.3658
 VG4  C80   C  CH2   0  -0.583  32.8272   0.4804  40.3720
 VG4  C81   C  CR5   0   0.520  31.7532  -0.1839  39.5356
 VG4  O88   O  O     0  -0.451  30.7063  -0.6607  39.9139
 VG4  H2    H  HCR6  0   0.277  31.9851   1.2370  35.9663
 VG4  H6    H  HCR6  0   0.281  30.7505  -2.3598  37.9664
 VG4  H4    H  HCR6  0   0.281  29.4615  -1.5696  33.9544
 VG4  H8    H  HNH1  0   0.400  28.7067   0.5311  33.5064
 VG4  H10   H  HCH1  0   0.260  30.2598   1.9546  31.4380
 VG4  H111  H  HCH2  0   0.254  27.5492   0.5770  31.1440
 VG4  H112  H  HCH2  0   0.267  28.5554   1.2263  29.8584
 VG4  H12   H  HCH1  0   0.211  27.5519   2.6583  32.6477
 VG4  H13   H  HOH1  0   0.460  27.3578   3.1566  30.4990
 VG4  H151  H  HCH2  0   0.230  29.5708   3.4529  33.8497
 VG4  H152  H  HCH2  0   0.207  30.1335   4.2510  32.3919
 VG4  H56   H  HCR6  0   0.253  27.6552  -1.7032  31.5641
 VG4  H60   H  HCR6  0   0.249  31.0741   0.2158  29.8543
 VG4  H16   H  HNH1  0   0.347  27.9988   5.4899  32.4735
 VG4  H17   H  HCH1  0   0.252  28.0654   6.7615  34.3866
 VG4  H221  H  HCH3  0   0.230  30.2113   4.8689  35.4583
 VG4  H222  H  HCH3  0   0.242  29.5661   6.3080  36.2338
 VG4  H223  H  HCH3  0   0.237  28.5212   4.9112  35.9763
 VG4  H19   H  HNH1  0   0.394  28.7256   8.3359  33.1300
 VG4  H21   H  HCH1  0   0.231  31.2237   8.2228  31.6426
 VG4  H231  H  HCH2  0   0.211  30.7448  10.3671  33.7507
 VG4  H232  H  HCH2  0   0.237  32.0167   9.1526  33.7800
 VG4  H271  H  HCH2  0   0.242  29.1550   9.0424  30.5887
 VG4  H272  H  HCH2  0   0.219  29.0017  10.3024  31.8069
 VG4  H241  H  HCH2  0   0.232  32.8770  11.3400  32.9424
 VG4  H242  H  HCH2  0   0.213  33.0194  10.0908  31.7228
 VG4  H251  H  HCH2  0   0.211  30.8211  12.2061  31.8729
 VG4  H252  H  HCH2  0   0.230  32.1223  12.1525  30.6983
 VG4  H261  H  HCH2  0   0.234  29.9888  11.2408  29.7569
 VG4  H262  H  HCH2  0   0.215  31.2610  10.0363  29.7695
 VG4  H57   H  HCR6  0   0.253  28.8193  -3.8780  31.4469
 VG4  H58   H  HCR6  0   0.255  31.1195  -4.0065  30.5476
 VG4  H59   H  HCR6  0   0.255  32.2376  -1.9478  29.7467
 VG4  H671  H  HCH2  0   0.218  29.1535  -3.7149  34.0629
 VG4  H672  H  HCH2  0   0.259  28.4480  -4.8237  35.2274
 VG4  H681  H  HCH2  0   0.242  26.7279  -3.1100  35.8364
 VG4  H682  H  HCH2  0   0.230  27.3483  -2.0363  34.5993
 VG4  H711  H  HCH3  0   0.243  25.4206  -3.2915  33.7024
 VG4  H712  H  HCH3  0   0.224  26.8660  -3.8105  32.8484
 VG4  H713  H  HCH3  0   0.231  26.1796  -4.8284  34.1085
 VG4  H78   H  HCR5  0   0.302  33.9106   0.6621  37.2033
 VG4  H79   H  HCR5  0   0.272  34.7740   1.4024  39.5879
 VG4  H801  H  HCH2  0   0.299  33.2188  -0.2247  41.1108
 VG4  H802  H  HCH2  0   0.299  32.3945   1.3114  40.9361

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
 VG4  C1   C2    aromatic  1.393  0.020  1.393
 VG4  C1   C6    aromatic  1.387  0.020  1.387
 VG4  C1   N77   single    1.404  0.020  1.404
 VG4  C2   C3    aromatic  1.385  0.020  1.385
 VG4  C3   C4    aromatic  1.392  0.020  1.392
 VG4  C3   C7    single    1.497  0.020  1.497
 VG4  C4   C5    aromatic  1.392  0.020  1.392
 VG4  C5   C6    aromatic  1.395  0.020  1.395
 VG4  C5   O66   single    1.343  0.020  1.343
 VG4  C7   N8    single    1.344  0.020  1.344
 VG4  C7   O9    double    1.221  0.020  1.221
 VG4  N8   C10   single    1.446  0.020  1.446
 VG4  C10  C11   single    1.536  0.020  1.536
 VG4  C10  C12   single    1.538  0.020  1.538
 VG4  C11  C14   single    1.503  0.020  1.503
 VG4  C12  O13   single    1.413  0.020  1.413
 VG4  C12  C15   single    1.520  0.020  1.520
 VG4  C14  C56   aromatic  1.392  0.020  1.392
 VG4  C14  C60   aromatic  1.394  0.020  1.394
 VG4  C15  N16   single    1.450  0.020  1.450
 VG4  N16  C17   single    1.458  0.020  1.458
 VG4  C17  C18   single    1.531  0.020  1.531
 VG4  C17  C22   single    1.519  0.020  1.519
 VG4  C18  N19   single    1.342  0.020  1.342
 VG4  C18  O20   double    1.226  0.020  1.226
 VG4  N19  C21   single    1.451  0.020  1.451
 VG4  C21  C23   single    1.530  0.020  1.530
 VG4  C21  C27   single    1.526  0.020  1.526
 VG4  C23  C24   single    1.526  0.020  1.526
 VG4  C24  C25   single    1.525  0.020  1.525
 VG4  C25  C26   single    1.525  0.020  1.525
 VG4  C26  C27   single    1.525  0.020  1.525
 VG4  C56  C57   aromatic  1.390  0.020  1.390
 VG4  C57  C58   aromatic  1.387  0.020  1.387
 VG4  C58  C59   aromatic  1.390  0.020  1.390
 VG4  C59  C60   aromatic  1.387  0.020  1.387
 VG4  O66  C67   single    1.422  0.020  1.422
 VG4  C67  C68   single    1.520  0.020  1.520
 VG4  C68  C71   single    1.523  0.020  1.523
 VG4  N77  C78   single    1.409  0.020  1.409
 VG4  N77  C81   single    1.380  0.020  1.380
 VG4  C78  C79   double    1.328  0.020  1.328
 VG4  C79  C80   single    1.492  0.020  1.492
 VG4  C80  C81   single    1.515  0.020  1.515
 VG4  C81  O88   double    1.211  0.020  1.211
 VG4  C2   H2    single    0.930  0.020  1.080
 VG4  C6   H6    single    0.930  0.020  1.080
 VG4  C4   H4    single    0.930  0.020  1.080
 VG4  N8   H8    single    0.860  0.020  1.020
 VG4  C10  H10   single    0.970  0.020  1.090
 VG4  C11  H111  single    0.970  0.020  1.090
 VG4  C11  H112  single    0.970  0.020  1.090
 VG4  C12  H12   single    0.970  0.020  1.090
 VG4  O13  H13   single    0.850  0.020  0.980
 VG4  C15  H151  single    0.970  0.020  1.090
 VG4  C15  H152  single    0.970  0.020  1.090
 VG4  C56  H56   single    0.930  0.020  1.080
 VG4  C60  H60   single    0.930  0.020  1.080
 VG4  N16  H16   single    0.890  0.020  1.040
 VG4  C17  H17   single    0.970  0.020  1.090
 VG4  C22  H221  single    0.970  0.020  1.090
 VG4  C22  H222  single    0.970  0.020  1.090
 VG4  C22  H223  single    0.970  0.020  1.090
 VG4  N19  H19   single    0.860  0.020  1.020
 VG4  C21  H21   single    0.970  0.020  1.090
 VG4  C23  H231  single    0.970  0.020  1.090
 VG4  C23  H232  single    0.970  0.020  1.090
 VG4  C27  H271  single    0.970  0.020  1.090
 VG4  C27  H272  single    0.970  0.020  1.090
 VG4  C24  H241  single    0.970  0.020  1.090
 VG4  C24  H242  single    0.970  0.020  1.090
 VG4  C25  H251  single    0.970  0.020  1.090
 VG4  C25  H252  single    0.970  0.020  1.090
 VG4  C26  H261  single    0.970  0.020  1.090
 VG4  C26  H262  single    0.970  0.020  1.090
 VG4  C57  H57   single    0.930  0.020  1.080
 VG4  C58  H58   single    0.930  0.020  1.080
 VG4  C59  H59   single    0.930  0.020  1.080
 VG4  C67  H671  single    0.970  0.020  1.090
 VG4  C67  H672  single    0.970  0.020  1.090
 VG4  C68  H681  single    0.970  0.020  1.090
 VG4  C68  H682  single    0.970  0.020  1.090
 VG4  C71  H711  single    0.970  0.020  1.090
 VG4  C71  H712  single    0.970  0.020  1.090
 VG4  C71  H713  single    0.970  0.020  1.090
 VG4  C78  H78   single    0.930  0.020  1.080
 VG4  C79  H79   single    0.930  0.020  1.080
 VG4  C80  H801  single    0.970  0.020  1.090
 VG4  C80  H802  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
 VG4  N77   C1   C6    120.46  3.000
 VG4  N77   C1   C2    119.14  3.000
 VG4  C6    C1   C2    120.40  3.000
 VG4  H2    C2   C3    120.13  3.000
 VG4  H2    C2   C1    120.68  3.000
 VG4  C3    C2   C1    119.17  3.000
 VG4  C7    C3   C4    120.69  3.000
 VG4  C7    C3   C2    118.18  3.000
 VG4  C4    C3   C2    121.13  3.000
 VG4  H4    C4   C5    121.23  3.000
 VG4  H4    C4   C3    119.38  3.000
 VG4  C5    C4   C3    119.34  3.000
 VG4  O66   C5   C6    115.34  3.000
 VG4  O66   C5   C4    124.76  3.000
 VG4  C6    C5   C4    119.88  3.000
 VG4  H6    C6   C5    118.93  3.000
 VG4  H6    C6   C1    120.98  3.000
 VG4  C5    C6   C1    120.07  3.000
 VG4  O9    C7   N8    124.12  3.000
 VG4  O9    C7   C3    121.23  3.000
 VG4  N8    C7   C3    114.65  3.000
 VG4  H8    N8   C10   116.90  3.000
 VG4  H8    N8   C7    118.28  3.000
 VG4  C10   N8   C7    124.79  3.000
 VG4  H10   C10  C12   109.12  3.000
 VG4  H10   C10  C11   108.96  3.000
 VG4  C12   C10  C11   111.94  3.000
 VG4  H10   C10  N8    107.35  3.000
 VG4  C12   C10  N8    109.92  3.000
 VG4  C11   C10  N8    109.44  3.000
 VG4  H112  C11  H111  106.92  3.000
 VG4  H112  C11  C14   110.15  3.000
 VG4  H111  C11  C14   109.28  3.000
 VG4  H112  C11  C10   108.84  3.000
 VG4  H111  C11  C10   109.53  3.000
 VG4  C14   C11  C10   111.99  3.000
 VG4  H12   C12  C15   108.33  3.000
 VG4  H12   C12  O13   110.57  3.000
 VG4  C15   C12  O13   107.20  3.000
 VG4  H12   C12  C10   108.02  3.000
 VG4  C15   C12  C10   111.74  3.000
 VG4  O13   C12  C10   110.97  3.000
 VG4  H13   O13  C12   109.23  3.000
 VG4  C60   C14  C56   118.46  3.000
 VG4  C60   C14  C11   120.86  3.000
 VG4  C56   C14  C11   120.67  3.000
 VG4  H152  C15  H151  106.54  3.000
 VG4  H152  C15  N16   114.48  3.000
 VG4  H151  C15  N16   108.73  3.000
 VG4  H152  C15  C12   108.65  3.000
 VG4  H151  C15  C12   108.61  3.000
 VG4  N16   C15  C12   109.66  3.000
 VG4  H16   N16  C17   109.26  3.000
 VG4  H16   N16  C15   109.48  3.000
 VG4  C17   N16  C15   117.75  3.000
 VG4  H17   C17  C22   107.68  3.000
 VG4  H17   C17  C18   108.41  3.000
 VG4  C22   C17  C18   110.88  3.000
 VG4  H17   C17  N16   105.54  3.000
 VG4  C22   C17  N16   112.38  3.000
 VG4  C18   C17  N16   111.66  3.000
 VG4  O20   C18  N19   123.13  3.000
 VG4  O20   C18  C17   122.13  3.000
 VG4  N19   C18  C17   114.65  3.000
 VG4  H19   N19  C21   117.31  3.000
 VG4  H19   N19  C18   118.18  3.000
 VG4  C21   N19  C18   124.48  3.000
 VG4  H21   C21  C27   108.55  3.000
 VG4  H21   C21  C23   108.41  3.000
 VG4  C27   C21  C23   110.90  3.000
 VG4  H21   C21  N19   107.44  3.000
 VG4  C27   C21  N19   109.20  3.000
 VG4  C23   C21  N19   112.21  3.000
 VG4  H223  C22  H222  107.94  3.000
 VG4  H223  C22  H221  108.46  3.000
 VG4  H222  C22  H221  107.48  3.000
 VG4  H223  C22  C17   110.12  3.000
 VG4  H222  C22  C17   110.20  3.000
 VG4  H221  C22  C17   112.50  3.000
 VG4  H232  C23  H231  107.02  3.000
 VG4  H232  C23  C24   110.47  3.000
 VG4  H231  C23  C24   109.78  3.000
 VG4  H232  C23  C21   109.61  3.000
 VG4  H231  C23  C21   108.81  3.000
 VG4  C24   C23  C21   111.05  3.000
 VG4  H242  C24  H241  106.37  3.000
 VG4  H242  C24  C25   109.35  3.000
 VG4  H241  C24  C25   110.46  3.000
 VG4  H242  C24  C23   109.36  3.000
 VG4  H241  C24  C23   109.83  3.000
 VG4  C25   C24  C23   111.34  3.000
 VG4  H252  C25  H251  106.55  3.000
 VG4  H252  C25  C26   110.15  3.000
 VG4  H251  C25  C26   109.33  3.000
 VG4  H252  C25  C24   110.33  3.000
 VG4  H251  C25  C24   109.37  3.000
 VG4  C26   C25  C24   111.00  3.000
 VG4  H262  C26  H261  106.45  3.000
 VG4  H262  C26  C27   109.35  3.000
 VG4  H261  C26  C27   109.67  3.000
 VG4  H262  C26  C25   109.35  3.000
 VG4  H261  C26  C25   110.45  3.000
 VG4  C27   C26  C25   111.45  3.000
 VG4  H272  C27  H271  106.90  3.000
 VG4  H272  C27  C26   109.20  3.000
 VG4  H271  C27  C26   110.39  3.000
 VG4  H272  C27  C21   109.16  3.000
 VG4  H271  C27  C21   109.68  3.000
 VG4  C26   C27  C21   111.39  3.000
 VG4  H56   C56  C57   119.74  3.000
 VG4  H56   C56  C14   119.33  3.000
 VG4  C57   C56  C14   120.92  3.000
 VG4  H57   C57  C58   119.89  3.000
 VG4  H57   C57  C56   120.00  3.000
 VG4  C58   C57  C56   120.10  3.000
 VG4  H58   C58  C59   120.24  3.000
 VG4  H58   C58  C57   120.29  3.000
 VG4  C59   C58  C57   119.47  3.000
 VG4  H59   C59  C60   119.79  3.000
 VG4  H59   C59  C58   119.98  3.000
 VG4  C60   C59  C58   120.22  3.000
 VG4  H60   C60  C59   119.50  3.000
 VG4  H60   C60  C14   119.68  3.000
 VG4  C59   C60  C14   120.83  3.000
 VG4  C67   O66  C5    120.57  3.000
 VG4  H672  C67  H671  106.77  3.000
 VG4  H672  C67  C68   109.56  3.000
 VG4  H671  C67  C68   111.27  3.000
 VG4  H672  C67  O66   104.63  3.000
 VG4  H671  C67  O66   110.56  3.000
 VG4  C68   C67  O66   113.62  3.000
 VG4  H682  C68  H681  106.57  3.000
 VG4  H682  C68  C71   109.59  3.000
 VG4  H681  C68  C71   109.73  3.000
 VG4  H682  C68  C67   110.98  3.000
 VG4  H681  C68  C67   109.11  3.000
 VG4  C71   C68  C67   110.77  3.000
 VG4  H713  C71  H712  107.46  3.000
 VG4  H713  C71  H711  107.81  3.000
 VG4  H712  C71  H711  107.40  3.000
 VG4  H713  C71  C68   111.31  3.000
 VG4  H712  C71  C68   111.69  3.000
 VG4  H711  C71  C68   110.97  3.000
 VG4  C81   N77  C78   109.99  3.000
 VG4  C81   N77  C1    125.70  3.000
 VG4  C78   N77  C1    123.92  3.000
 VG4  H78   C78  C79   129.20  3.000
 VG4  H78   C78  N77   119.46  3.000
 VG4  C79   C78  N77   111.30  3.000
 VG4  H79   C79  C80   125.48  3.000
 VG4  H79   C79  C78   125.87  3.000
 VG4  C80   C79  C78   108.64  3.000
 VG4  H802  C80  H801  106.44  3.000
 VG4  H802  C80  C81   109.73  3.000
 VG4  H801  C80  C81   110.13  3.000
 VG4  H802  C80  C79   113.64  3.000
 VG4  H801  C80  C79   113.27  3.000
 VG4  C81   C80  C79   103.64  3.000
 VG4  O88   C81  C80   127.82  3.000
 VG4  O88   C81  N77   125.74  3.000
 VG4  C80   C81  N77   106.42  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
 VG4  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 VG4  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 VG4  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 VG4  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 VG4  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 VG4  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 VG4  CONST_07  C58   C57  C56  C14     0.00   0.0  0
 VG4  CONST_08  C58   C59  C60  C14     0.00   0.0  0
 VG4  CONST_09  C59   C60  C14  C56     0.00   0.0  0
 VG4  CONST_10  C59   C58  C57  C56     0.00   0.0  0
 VG4  CONST_11  C60   C14  C56  C57     0.00   0.0  0
 VG4  CONST_12  C60   C59  C58  C57     0.00   0.0  0
 VG4  CONST_13  N77   C1   C2   C3    180.00   0.0  0
 VG4  CONST_14  N77   C1   C6   C5    180.00   0.0  0
 VG4  CONST_15  C80   C81  N77  C1    180.00   0.0  0
 VG4  CONST_16  C80   C81  N77  C78     0.00   0.0  0
 VG4  CONST_17  C7    C3   C2   C1    180.00   0.0  0
 VG4  CONST_18  O66   C5   C6   C1    180.00   0.0  0
 VG4  CONST_19  O66   C5   C4   C3    180.00   0.0  0
 VG4  CONST_20  C7    C3   C4   C5    180.00   0.0  0
 VG4  CONST_21  C57   C56  C14  C11   180.00   0.0  0
 VG4  CONST_22  C59   C60  C14  C11   180.00   0.0  0
 VG4  CONST_23  O88   C81  N77  C1      0.00   0.0  0
 VG4  CONST_24  O88   C81  N77  C78   180.00   0.0  0
 VG4  CONST_25  H6    C6   C1   C2    180.00   0.0  0
 VG4  CONST_26  H4    C4   C3   C2    180.00   0.0  0
 VG4  CONST_27  H2    C2   C3   C4    180.00   0.0  0
 VG4  CONST_28  H57   C57  C56  C14   180.00   0.0  0
 VG4  CONST_29  H59   C59  C60  C14   180.00   0.0  0
 VG4  CONST_30  H60   C60  C14  C56   180.00   0.0  0
 VG4  CONST_31  H58   C58  C57  C56   180.00   0.0  0
 VG4  CONST_32  H56   C56  C57  C58   180.00   0.0  0
 VG4  CONST_33  C10   N8   C7   C3    180.00   0.0  0
 VG4  CONST_34  C21   N19  C18  C17   180.00   0.0  0
 VG4  CONST_35  C21   N19  C18  O20     0.00   0.0  0
 VG4  CONST_36  H8    N8   C7   C3      0.00   0.0  0
 VG4  CONST_37  C10   N8   C7   O9      0.00   0.0  0
 VG4  CONST_38  H19   N19  C18  C17     0.00   0.0  0
 VG4  Var_01    C79   C78  N77  C1    174.09  30.0  1
 VG4  Var_02    C78   N77  C1   C2    -36.01  30.0  2
 VG4  Var_03    C25   C24  C23  C21    55.98  30.0  1
 VG4  Var_04    C25   C26  C27  C21   -55.33  30.0  1
 VG4  Var_05    C26   C25  C24  C23   -55.56  30.0  1
 VG4  Var_06    C27   C26  C25  C24    55.16  30.0  1
 VG4  Var_07    C80   C79  C78  N77    -0.45  30.0  1
 VG4  Var_08    C79   C80  C81  N77     0.73  30.0  1
 VG4  Var_09    C81   C80  C79  C78    -0.17  30.0  1
 VG4  Var_10    N8    C7   C3   C2   -138.39  30.0  2
 VG4  Var_11    C56   C14  C11  C10   112.98  30.0  2
 VG4  Var_12    C68   C67  O66  C5    -76.48  30.0  3
 VG4  Var_13    C17   N16  C15  C12   175.86  30.0  3
 VG4  Var_14    C71   C68  C67  O66  -172.13  30.0  3
 VG4  Var_15    H711  C71  C68  C67  -178.07  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
 VG4  chir_01  C10  N8   C11  C12  negativ
 VG4  chir_02  C12  O13  C10  C15  negativ
 VG4  chir_03  C17  N16  C18  C22  positiv
 VG4  chir_04  C21  N19  C23  C27  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
 VG4  plan-1  C1   0.020
 VG4  plan-1  C2   0.020
 VG4  plan-1  C3   0.020
 VG4  plan-1  C4   0.020
 VG4  plan-1  C5   0.020
 VG4  plan-1  C6   0.020
 VG4  plan-1  C7   0.020
 VG4  plan-1  O66  0.020
 VG4  plan-1  N77  0.020
 VG4  plan-1  H2   0.020
 VG4  plan-1  H6   0.020
 VG4  plan-1  H4   0.020
 VG4  plan-2  C11  0.020
 VG4  plan-2  C14  0.020
 VG4  plan-2  C56  0.020
 VG4  plan-2  C57  0.020
 VG4  plan-2  C58  0.020
 VG4  plan-2  C59  0.020
 VG4  plan-2  C60  0.020
 VG4  plan-2  H56  0.020
 VG4  plan-2  H60  0.020
 VG4  plan-2  H57  0.020
 VG4  plan-2  H58  0.020
 VG4  plan-2  H59  0.020
 VG4  plan-3  C17  0.020
 VG4  plan-3  C18  0.020
 VG4  plan-3  N19  0.020
 VG4  plan-3  O20  0.020
 VG4  plan-3  C21  0.020
 VG4  plan-3  H19  0.020
 VG4  plan-4  C3   0.020
 VG4  plan-4  C7   0.020
 VG4  plan-4  N8   0.020
 VG4  plan-4  O9   0.020
 VG4  plan-4  C10  0.020
 VG4  plan-4  H8   0.020
 VG4  plan-5  C1   0.020
 VG4  plan-5  N77  0.020
 VG4  plan-5  C78  0.020
 VG4  plan-5  C80  0.020
 VG4  plan-5  C81  0.020
 VG4  plan-5  O88  0.020

