# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 15:06:27 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-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)CN[C@@H](C)C(=O)NC3CCCCC3)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
 VG5  VG5  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide  ligand  86  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_VG5
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
 VG5  C1    C  CR6   0   0.404    4.7694   0.9839  -1.5166
 VG5  C2    C  CR16  0  -0.408    3.5214   0.3649  -1.4098
 VG5  C3    C  CR6   0   0.004    3.0357   0.0371  -0.1535
 VG5  C4    C  CR16  0  -0.417    3.7795   0.2827   0.9948
 VG5  C5    C  CR6   0   0.419    5.0402   0.8824   0.8933
 VG5  C6    C  CR16  0  -0.409    5.5234   1.2286  -0.3764
 VG5  C7    C  C     0   0.515    1.6919  -0.6151  -0.0586
 VG5  N8    N  NH1   0  -0.631    0.9521  -0.2204   0.9900
 VG5  O9    O  O     0  -0.491    1.3172  -1.4333  -0.8879
 VG5  C10   C  CH1   0  -0.089   -0.3323  -0.7762   1.3475
 VG5  C11   C  CH2   0  -0.569   -0.3478  -1.1042   2.8469
 VG5  C12   C  CH1   0   0.009   -1.4572   0.1704   0.9029
 VG5  O13   O  OH1   0  -0.663   -1.2736   1.4802   1.4009
 VG5  C14   C  CR6   0   0.165    0.8300  -1.9493   3.2456
 VG5  C15   C  CH2   0  -0.289   -2.8433  -0.3656   1.2307
 VG5  N16   N  NH1   0  -0.602   -3.8509   0.3925   0.5179
 VG5  C17   C  CH1   0  -0.210   -5.2178  -0.0039   0.8009
 VG5  C18   C  C     0   0.554   -6.1209   0.7056  -0.2008
 VG5  N19   N  NH1   0  -0.636   -7.0670  -0.0606  -0.7596
 VG5  O20   O  O     0  -0.506   -5.9889   1.9021  -0.4265
 VG5  C21   C  CH1   0  -0.067   -8.0631   0.4027  -1.7059
 VG5  C22   C  CH3   0  -0.672   -5.7084   0.3196   2.2158
 VG5  C23   C  CH2   0  -0.432   -9.4472  -0.1068  -1.3111
 VG5  C24   C  CH2   0  -0.438  -10.5073   0.3459  -2.3103
 VG5  C25   C  CH2   0  -0.432  -10.1511  -0.0743  -3.7323
 VG5  C26   C  CH2   0  -0.439   -8.7701   0.4376  -4.1271
 VG5  C27   C  CH2   0  -0.423   -7.7056  -0.0143  -3.1325
 VG5  C56   C  CR16  0  -0.328    1.8798  -1.4050   3.9796
 VG5  C57   C  CR16  0  -0.236    2.9869  -2.1723   4.3194
 VG5  C58   C  CR16  0  -0.269    3.0596  -3.5008   3.9259
 VG5  C59   C  CR16  0  -0.242    2.0161  -4.0557   3.1946
 VG5  C60   C  CR16  0  -0.300    0.9117  -3.2854   2.8591
 VG5  N1    N  NH1   0  -0.690    5.8045   1.1517   1.9961
 VG5  C67   C  CH2   0  -0.282    5.5140   0.5893   3.2952
 VG5  C68   C  CH3   0  -0.687    6.5515   1.0315   4.3092
 VG5  N77   N  NT    0  -0.585    5.2521   1.3227  -2.7892
 VG5  C78   C  CH2   0  -0.286    4.7913   0.6261  -3.9870
 VG5  C79   C  CH2   0  -0.476    5.7804   1.0845  -5.0526
 VG5  C80   C  CH2   0  -0.586    6.1609   2.4829  -4.5888
 VG5  C81   C  C     0   0.526    5.9949   2.4306  -3.0877
 VG5  O88   O  O     0  -0.469    6.4173   3.2445  -2.2905
 VG5  H2    H  HCR6  0   0.266    2.9233   0.1624  -2.2873
 VG5  H6    H  HCR6  0   0.271    6.5035   1.6770  -0.4525
 VG5  H4    H  HCR6  0   0.275    3.4000  -0.0338   1.9574
 VG5  H1    H  HNH1  0   0.381    6.7823   1.3093   1.8092
 VG5  H8    H  HNH1  0   0.399    1.2881   0.5532   1.5418
 VG5  H10   H  HCH1  0   0.265   -0.4512  -1.7070   0.7898
 VG5  H111  H  HCH2  0   0.248   -0.3428  -0.1841   3.4390
 VG5  H112  H  HCH2  0   0.274   -1.2791  -1.6226   3.0850
 VG5  H12   H  HCH1  0   0.243   -1.3806   0.2599  -0.1853
 VG5  H13   H  HOH1  0   0.447   -1.4903   1.4946   2.3397
 VG5  H151  H  HCH2  0   0.236   -2.9072  -1.4127   0.9182
 VG5  H152  H  HCH2  0   0.206   -2.9826  -0.3623   2.3238
 VG5  H56   H  HCR6  0   0.253    1.8280  -0.3688   4.2954
 VG5  H60   H  HCR6  0   0.247    0.1028  -3.7311   2.2913
 VG5  H16   H  HNH1  0   0.341   -3.7442   1.3792   0.7231
 VG5  H17   H  HCH1  0   0.249   -5.2835  -1.0862   0.6491
 VG5  H221  H  HCH3  0   0.229   -5.6454   1.3920   2.4077
 VG5  H222  H  HCH3  0   0.236   -6.7452   0.0102   2.3547
 VG5  H223  H  HCH3  0   0.243   -5.1110  -0.1955   2.9677
 VG5  H19   H  HNH1  0   0.394   -7.0682  -1.0453  -0.5431
 VG5  H21   H  HCH1  0   0.238   -8.0703   1.4944  -1.6544
 VG5  H231  H  HCH2  0   0.215   -9.4327  -1.2025  -1.2693
 VG5  H232  H  HCH2  0   0.238   -9.6931   0.2447  -0.3063
 VG5  H271  H  HCH2  0   0.235   -6.7310   0.4015  -3.4003
 VG5  H272  H  HCH2  0   0.213   -7.6064  -1.1052  -3.1728
 VG5  H241  H  HCH2  0   0.233  -11.4796  -0.0614  -2.0246
 VG5  H242  H  HCH2  0   0.214  -10.6040   1.4362  -2.2665
 VG5  H251  H  HCH2  0   0.211  -10.1639  -1.1678  -3.8001
 VG5  H252  H  HCH2  0   0.230  -10.9051   0.2907  -4.4338
 VG5  H261  H  HCH2  0   0.232   -8.5085   0.0948  -5.1306
 VG5  H262  H  HCH2  0   0.213   -8.7859   1.5321  -4.1692
 VG5  H57   H  HCR6  0   0.248    3.7918  -1.7310   4.8939
 VG5  H58   H  HCR6  0   0.254    3.9200  -4.1022   4.1899
 VG5  H59   H  HCR6  0   0.254    2.0621  -5.0926   2.8870
 VG5  H671  H  HCH2  0   0.226    4.5262   0.9262   3.6223
 VG5  H672  H  HCH2  0   0.217    5.4739  -0.5079   3.2616
 VG5  H681  H  HCH3  0   0.234    6.5761   2.1176   4.3998
 VG5  H682  H  HCH3  0   0.242    6.3193   0.6161   5.2888
 VG5  H683  H  HCH3  0   0.232    7.5492   0.6885   4.0311
 VG5  H78   H  HCH2  0   0.265    4.8022  -0.4518  -3.8282
 VG5  H79   H  HCH2  0   0.254    6.6565   0.4349  -5.0499
 VG5  H801  H  HCH2  0   0.279    7.1705   2.7892  -4.8591
 VG5  H802  H  HCH2  0   0.278    5.4737   3.2405  -4.9780
 VG5  H7A   H  HCH2  0   0.249    3.7692   0.9233  -4.2386
 VG5  H7B   H  HCH2  0   0.261    5.3457   1.0605  -6.0495

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
 VG5  C1   C2    aromatic  1.397  0.020  1.397
 VG5  C1   C6    aromatic  1.389  0.020  1.389
 VG5  C1   N77   single    1.403  0.020  1.403
 VG5  C2   C3    aromatic  1.386  0.020  1.386
 VG5  C3   C4    aromatic  1.390  0.020  1.390
 VG5  C3   C7    single    1.497  0.020  1.497
 VG5  C4   C5    aromatic  1.400  0.020  1.400
 VG5  C5   C6    aromatic  1.402  0.020  1.402
 VG5  C5   N1    single    1.368  0.020  1.368
 VG5  C7   N8    single    1.343  0.020  1.343
 VG5  C7   O9    double    1.224  0.020  1.224
 VG5  N8   C10   single    1.445  0.020  1.445
 VG5  C10  C11   single    1.535  0.020  1.535
 VG5  C10  C12   single    1.536  0.020  1.536
 VG5  C11  C14   single    1.503  0.020  1.503
 VG5  C12  O13   single    1.413  0.020  1.413
 VG5  C12  C15   single    1.522  0.020  1.522
 VG5  C14  C56   aromatic  1.392  0.020  1.392
 VG5  C14  C60   aromatic  1.393  0.020  1.393
 VG5  C15  N16   single    1.448  0.020  1.448
 VG5  N16  C17   single    1.451  0.020  1.451
 VG5  C17  C18   single    1.524  0.020  1.524
 VG5  C17  C22   single    1.532  0.020  1.532
 VG5  C18  N19   single    1.340  0.020  1.340
 VG5  C18  O20   double    1.225  0.020  1.225
 VG5  N19  C21   single    1.450  0.020  1.450
 VG5  C21  C23   single    1.527  0.020  1.527
 VG5  C21  C27   single    1.529  0.020  1.529
 VG5  C23  C24   single    1.525  0.020  1.525
 VG5  C24  C25   single    1.525  0.020  1.525
 VG5  C25  C26   single    1.525  0.020  1.525
 VG5  C26  C27   single    1.525  0.020  1.525
 VG5  C56  C57   aromatic  1.389  0.020  1.389
 VG5  C57  C58   aromatic  1.387  0.020  1.387
 VG5  C58  C59   aromatic  1.390  0.020  1.390
 VG5  C59  C60   aromatic  1.388  0.020  1.388
 VG5  N1   C67   single    1.445  0.020  1.445
 VG5  C67  C68   single    1.517  0.020  1.517
 VG5  N77  C78   single    1.460  0.020  1.460
 VG5  N77  C81   single    1.367  0.020  1.367
 VG5  C78  C79   single    1.524  0.020  1.524
 VG5  C79  C80   single    1.522  0.020  1.522
 VG5  C80  C81   single    1.511  0.020  1.511
 VG5  C81  O88   double    1.215  0.020  1.215
 VG5  C2   H2    single    0.930  0.020  1.080
 VG5  C6   H6    single    0.930  0.020  1.080
 VG5  C4   H4    single    0.930  0.020  1.080
 VG5  N1   H1    single    0.890  0.020  1.040
 VG5  N8   H8    single    0.860  0.020  1.020
 VG5  C10  H10   single    0.970  0.020  1.090
 VG5  C11  H111  single    0.970  0.020  1.090
 VG5  C11  H112  single    0.970  0.020  1.090
 VG5  C12  H12   single    0.970  0.020  1.090
 VG5  O13  H13   single    0.850  0.020  0.980
 VG5  C15  H151  single    0.970  0.020  1.090
 VG5  C15  H152  single    0.970  0.020  1.090
 VG5  C56  H56   single    0.930  0.020  1.080
 VG5  C60  H60   single    0.930  0.020  1.080
 VG5  N16  H16   single    0.890  0.020  1.040
 VG5  C17  H17   single    0.970  0.020  1.090
 VG5  C22  H221  single    0.970  0.020  1.090
 VG5  C22  H222  single    0.970  0.020  1.090
 VG5  C22  H223  single    0.970  0.020  1.090
 VG5  N19  H19   single    0.860  0.020  1.020
 VG5  C21  H21   single    0.970  0.020  1.090
 VG5  C23  H231  single    0.970  0.020  1.090
 VG5  C23  H232  single    0.970  0.020  1.090
 VG5  C27  H271  single    0.970  0.020  1.090
 VG5  C27  H272  single    0.970  0.020  1.090
 VG5  C24  H241  single    0.970  0.020  1.090
 VG5  C24  H242  single    0.970  0.020  1.090
 VG5  C25  H251  single    0.970  0.020  1.090
 VG5  C25  H252  single    0.970  0.020  1.090
 VG5  C26  H261  single    0.970  0.020  1.090
 VG5  C26  H262  single    0.970  0.020  1.090
 VG5  C57  H57   single    0.930  0.020  1.080
 VG5  C58  H58   single    0.930  0.020  1.080
 VG5  C59  H59   single    0.930  0.020  1.080
 VG5  C67  H671  single    0.970  0.020  1.090
 VG5  C67  H672  single    0.970  0.020  1.090
 VG5  C68  H681  single    0.970  0.020  1.090
 VG5  C68  H682  single    0.970  0.020  1.090
 VG5  C68  H683  single    0.970  0.020  1.090
 VG5  C78  H78   single    0.970  0.020  1.090
 VG5  C78  H7A   single    0.970  0.020  1.090
 VG5  C79  H79   single    0.970  0.020  1.090
 VG5  C79  H7B   single    0.970  0.020  1.090
 VG5  C80  H801  single    0.970  0.020  1.090
 VG5  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
 VG5  N77   C1   C6    121.03  3.000
 VG5  N77   C1   C2    118.93  3.000
 VG5  C6    C1   C2    120.02  3.000
 VG5  H2    C2   C3    119.83  3.000
 VG5  H2    C2   C1    121.01  3.000
 VG5  C3    C2   C1    119.14  3.000
 VG5  C7    C3   C4    120.33  3.000
 VG5  C7    C3   C2    118.36  3.000
 VG5  C4    C3   C2    121.30  3.000
 VG5  H4    C4   C5    120.38  3.000
 VG5  H4    C4   C3    119.71  3.000
 VG5  C5    C4   C3    119.85  3.000
 VG5  N1    C5   C6    119.26  3.000
 VG5  N1    C5   C4    121.93  3.000
 VG5  C6    C5   C4    118.81  3.000
 VG5  H6    C6   C5    118.61  3.000
 VG5  H6    C6   C1    120.52  3.000
 VG5  C5    C6   C1    120.86  3.000
 VG5  O9    C7   N8    123.85  3.000
 VG5  O9    C7   C3    121.55  3.000
 VG5  N8    C7   C3    114.59  3.000
 VG5  H8    N8   C10   117.14  3.000
 VG5  H8    N8   C7    118.01  3.000
 VG5  C10   N8   C7    124.76  3.000
 VG5  H10   C10  C12   107.33  3.000
 VG5  H10   C10  C11   108.41  3.000
 VG5  C12   C10  C11   114.02  3.000
 VG5  H10   C10  N8    107.37  3.000
 VG5  C12   C10  N8    110.02  3.000
 VG5  C11   C10  N8    109.45  3.000
 VG5  H112  C11  H111  106.56  3.000
 VG5  H112  C11  C14   110.09  3.000
 VG5  H111  C11  C14   109.01  3.000
 VG5  H112  C11  C10   108.84  3.000
 VG5  H111  C11  C10   110.42  3.000
 VG5  C14   C11  C10   111.79  3.000
 VG5  H12   C12  C15   107.86  3.000
 VG5  H12   C12  O13   105.40  3.000
 VG5  C15   C12  O13   111.64  3.000
 VG5  H12   C12  C10   106.68  3.000
 VG5  C15   C12  C10   112.81  3.000
 VG5  O13   C12  C10   111.96  3.000
 VG5  H13   O13  C12   109.15  3.000
 VG5  C60   C14  C56   118.50  3.000
 VG5  C60   C14  C11   120.76  3.000
 VG5  C56   C14  C11   120.72  3.000
 VG5  H152  C15  H151  106.17  3.000
 VG5  H152  C15  N16   113.50  3.000
 VG5  H151  C15  N16   108.64  3.000
 VG5  H152  C15  C12   109.14  3.000
 VG5  H151  C15  C12   109.18  3.000
 VG5  N16   C15  C12   110.08  3.000
 VG5  H16   N16  C17   109.00  3.000
 VG5  H16   N16  C15   109.67  3.000
 VG5  C17   N16  C15   114.60  3.000
 VG5  H17   C17  C22   108.51  3.000
 VG5  H17   C17  C18   109.48  3.000
 VG5  C22   C17  C18   108.60  3.000
 VG5  H17   C17  N16   107.43  3.000
 VG5  C22   C17  N16   115.09  3.000
 VG5  C18   C17  N16   107.63  3.000
 VG5  O20   C18  N19   123.92  3.000
 VG5  O20   C18  C17   120.80  3.000
 VG5  N19   C18  C17   115.25  3.000
 VG5  H19   N19  C21   116.84  3.000
 VG5  H19   N19  C18   118.03  3.000
 VG5  C21   N19  C18   125.08  3.000
 VG5  H21   C21  C27   108.55  3.000
 VG5  H21   C21  C23   108.37  3.000
 VG5  C27   C21  C23   111.24  3.000
 VG5  H21   C21  N19   107.04  3.000
 VG5  C27   C21  N19   111.17  3.000
 VG5  C23   C21  N19   110.33  3.000
 VG5  H223  C22  H222  107.41  3.000
 VG5  H223  C22  H221  108.15  3.000
 VG5  H222  C22  H221  108.13  3.000
 VG5  H223  C22  C17   111.22  3.000
 VG5  H222  C22  C17   111.23  3.000
 VG5  H221  C22  C17   110.57  3.000
 VG5  H232  C23  H231  106.83  3.000
 VG5  H232  C23  C24   110.51  3.000
 VG5  H231  C23  C24   109.31  3.000
 VG5  H232  C23  C21   109.54  3.000
 VG5  H231  C23  C21   109.35  3.000
 VG5  C24   C23  C21   111.19  3.000
 VG5  H242  C24  H241  106.39  3.000
 VG5  H242  C24  C25   109.40  3.000
 VG5  H241  C24  C25   110.43  3.000
 VG5  H242  C24  C23   109.30  3.000
 VG5  H241  C24  C23   109.67  3.000
 VG5  C25   C24  C23   111.51  3.000
 VG5  H252  C25  H251  106.60  3.000
 VG5  H252  C25  C26   110.28  3.000
 VG5  H251  C25  C26   109.25  3.000
 VG5  H252  C25  C24   110.21  3.000
 VG5  H251  C25  C24   109.27  3.000
 VG5  C26   C25  C24   111.12  3.000
 VG5  H262  C26  H261  106.37  3.000
 VG5  H262  C26  C27   109.34  3.000
 VG5  H261  C26  C27   109.81  3.000
 VG5  H262  C26  C25   109.41  3.000
 VG5  H261  C26  C25   110.45  3.000
 VG5  C27   C26  C25   111.33  3.000
 VG5  H272  C27  H271  106.79  3.000
 VG5  H272  C27  C26   109.51  3.000
 VG5  H271  C27  C26   110.48  3.000
 VG5  H272  C27  C21   109.09  3.000
 VG5  H271  C27  C21   109.48  3.000
 VG5  C26   C27  C21   111.38  3.000
 VG5  H56   C56  C57   119.64  3.000
 VG5  H56   C56  C14   119.42  3.000
 VG5  C57   C56  C14   120.94  3.000
 VG5  H57   C57  C58   120.12  3.000
 VG5  H57   C57  C56   119.80  3.000
 VG5  C58   C57  C56   120.08  3.000
 VG5  H58   C58  C59   120.22  3.000
 VG5  H58   C58  C57   120.29  3.000
 VG5  C59   C58  C57   119.48  3.000
 VG5  H59   C59  C60   119.79  3.000
 VG5  H59   C59  C58   120.00  3.000
 VG5  C60   C59  C58   120.21  3.000
 VG5  H60   C60  C59   119.49  3.000
 VG5  H60   C60  C14   119.72  3.000
 VG5  C59   C60  C14   120.79  3.000
 VG5  H1    N1   C67   114.99  3.000
 VG5  H1    N1   C5    115.04  3.000
 VG5  C67   N1   C5    122.38  3.000
 VG5  H672  C67  H671  106.49  3.000
 VG5  H672  C67  C68   109.68  3.000
 VG5  H671  C67  C68   109.15  3.000
 VG5  H672  C67  N1    111.63  3.000
 VG5  H671  C67  N1    109.30  3.000
 VG5  C68   C67  N1    110.49  3.000
 VG5  H683  C68  H682  107.71  3.000
 VG5  H683  C68  H681  108.29  3.000
 VG5  H682  C68  H681  108.06  3.000
 VG5  H683  C68  C67   111.31  3.000
 VG5  H682  C68  C67   110.14  3.000
 VG5  H681  C68  C67   111.19  3.000
 VG5  C81   N77  C78   112.27  3.000
 VG5  C81   N77  C1    125.52  3.000
 VG5  C78   N77  C1    121.36  3.000
 VG5  H7A   C78  H78   108.16  3.000
 VG5  H7A   C78  C79   111.33  3.000
 VG5  H78   C78  C79   113.13  3.000
 VG5  H7A   C78  N77   110.73  3.000
 VG5  H78   C78  N77   110.44  3.000
 VG5  C79   C78  N77   103.02  3.000
 VG5  H7B   C79  H79   108.07  3.000
 VG5  H7B   C79  C80   113.54  3.000
 VG5  H79   C79  C80   110.22  3.000
 VG5  H7B   C79  C78   112.01  3.000
 VG5  H79   C79  C78   109.91  3.000
 VG5  C80   C79  C78   103.03  3.000
 VG5  H802  C80  H801  107.40  3.000
 VG5  H802  C80  C81   107.95  3.000
 VG5  H801  C80  C81   110.98  3.000
 VG5  H802  C80  C79   111.76  3.000
 VG5  H801  C80  C79   114.50  3.000
 VG5  C81   C80  C79   104.09  3.000
 VG5  O88   C81  C80   126.18  3.000
 VG5  O88   C81  N77   126.06  3.000
 VG5  C80   C81  N77   107.74  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
 VG5  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 VG5  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 VG5  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 VG5  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 VG5  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 VG5  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 VG5  CONST_07  C58   C57  C56  C14     0.00   0.0  0
 VG5  CONST_08  C58   C59  C60  C14     0.00   0.0  0
 VG5  CONST_09  C59   C60  C14  C56     0.00   0.0  0
 VG5  CONST_10  C59   C58  C57  C56     0.00   0.0  0
 VG5  CONST_11  C60   C14  C56  C57     0.00   0.0  0
 VG5  CONST_12  C60   C59  C58  C57     0.00   0.0  0
 VG5  CONST_13  N77   C1   C2   C3    180.00   0.0  0
 VG5  CONST_14  N77   C1   C6   C5    180.00   0.0  0
 VG5  CONST_15  C80   C81  N77  C1    180.00   0.0  0
 VG5  CONST_16  C80   C81  N77  C78     0.00   0.0  0
 VG5  CONST_17  C7    C3   C2   C1    180.00   0.0  0
 VG5  CONST_18  N1    C5   C6   C1    180.00   0.0  0
 VG5  CONST_19  N1    C5   C4   C3    180.00   0.0  0
 VG5  CONST_20  C7    C3   C4   C5    180.00   0.0  0
 VG5  CONST_21  C57   C56  C14  C11   180.00   0.0  0
 VG5  CONST_22  C59   C60  C14  C11   180.00   0.0  0
 VG5  CONST_23  O88   C81  N77  C1      0.00   0.0  0
 VG5  CONST_24  O88   C81  N77  C78   180.00   0.0  0
 VG5  CONST_25  H6    C6   C1   C2    180.00   0.0  0
 VG5  CONST_26  H4    C4   C3   C2    180.00   0.0  0
 VG5  CONST_27  H2    C2   C3   C4    180.00   0.0  0
 VG5  CONST_28  H57   C57  C56  C14   180.00   0.0  0
 VG5  CONST_29  H59   C59  C60  C14   180.00   0.0  0
 VG5  CONST_30  H60   C60  C14  C56   180.00   0.0  0
 VG5  CONST_31  H58   C58  C57  C56   180.00   0.0  0
 VG5  CONST_32  H56   C56  C57  C58   180.00   0.0  0
 VG5  CONST_33  C67   N1   C5   C4      0.00   0.0  0
 VG5  CONST_34  C67   N1   C5   C6    180.00   0.0  0
 VG5  CONST_36  C10   N8   C7   C3    180.00   0.0  0
 VG5  CONST_37  C21   N19  C18  C17   180.00   0.0  0
 VG5  CONST_38  C21   N19  C18  O20     0.00   0.0  0
 VG5  CONST_39  H8    N8   C7   C3      0.00   0.0  0
 VG5  CONST_40  C10   N8   C7   O9      0.00   0.0  0
 VG5  CONST_41  H19   N19  C18  C17     0.00   0.0  0
 VG5  Var_01    C79   C78  N77  C1   -167.72  30.0  1
 VG5  Var_02    C78   N77  C1   C2    -24.08  30.0  2
 VG5  Var_03    C25   C24  C23  C21    55.33  30.0  1
 VG5  Var_04    C25   C26  C27  C21   -55.25  30.0  1
 VG5  Var_05    C26   C25  C24  C23   -55.44  30.0  1
 VG5  Var_06    C27   C26  C25  C24    55.31  30.0  1
 VG5  Var_07    C80   C79  C78  N77   -30.47  30.0  1
 VG5  Var_08    C79   C80  C81  N77   -15.90  30.0  1
 VG5  Var_09    C81   C80  C79  C78    28.43  30.0  1
 VG5  Var_10    N8    C7   C3   C2   -142.37  30.0  2
 VG5  Var_11    C56   C14  C11  C10   107.07  30.0  2
 VG5  Var_12    C68   C67  N1   C5    178.33  30.0  3
 VG5  Var_13    C17   N16  C15  C12  -177.69  30.0  3
 VG5  Var_14    H681  C68  C67  N1     59.44  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
 VG5  chir_01  C10  N8   C11  C12  negativ
 VG5  chir_02  C12  O13  C10  C15  negativ
 VG5  chir_03  C17  N16  C18  C22  positiv
 VG5  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
 VG5  plan-1  C1   0.020
 VG5  plan-1  C2   0.020
 VG5  plan-1  C3   0.020
 VG5  plan-1  C4   0.020
 VG5  plan-1  C5   0.020
 VG5  plan-1  C6   0.020
 VG5  plan-1  C7   0.020
 VG5  plan-1  N1   0.020
 VG5  plan-1  N77  0.020
 VG5  plan-1  H2   0.020
 VG5  plan-1  H6   0.020
 VG5  plan-1  H4   0.020
 VG5  plan-2  C11  0.020
 VG5  plan-2  C14  0.020
 VG5  plan-2  C56  0.020
 VG5  plan-2  C57  0.020
 VG5  plan-2  C58  0.020
 VG5  plan-2  C59  0.020
 VG5  plan-2  C60  0.020
 VG5  plan-2  H56  0.020
 VG5  plan-2  H60  0.020
 VG5  plan-2  H57  0.020
 VG5  plan-2  H58  0.020
 VG5  plan-2  H59  0.020
 VG5  plan-3  C17  0.020
 VG5  plan-3  C18  0.020
 VG5  plan-3  N19  0.020
 VG5  plan-3  O20  0.020
 VG5  plan-3  C21  0.020
 VG5  plan-3  H19  0.020
 VG5  plan-4  C5   0.020
 VG5  plan-4  N1   0.020
 VG5  plan-4  C67  0.020
 VG5  plan-4  H1   0.020
 VG5  plan-5  C3   0.020
 VG5  plan-5  C7   0.020
 VG5  plan-5  N8   0.020
 VG5  plan-5  O9   0.020
 VG5  plan-5  C10  0.020
 VG5  plan-5  H8   0.020
 VG5  plan-6  C1   0.020
 VG5  plan-6  N77  0.020
 VG5  plan-6  C78  0.020
 VG5  plan-6  C80  0.020
 VG5  plan-6  C81  0.020
 VG5  plan-6  O88  0.020

