# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 21:58:52 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)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)CNC(C)(C)CCCC(C)C)N3CCCC3=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
 VG0  VG0  N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide  ligand  87  39  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VG0
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
 VG0  C1    C  C     0   0.540  29.9348   1.2585  32.9767
 VG0  N2    N  NH1   0  -0.592  28.5935   1.1731  32.9459
 VG0  C3    C  CH1   0  -0.141  27.7594   1.6153  31.8456
 VG0  C4    C  CH1   0   0.087  27.0704   2.9359  32.1964
 VG0  C5    C  CH2   0  -0.537  26.7431   0.5228  31.4841
 VG0  C6    C  CH2   0  -0.277  28.0855   4.0165  32.6128
 VG0  O7    O  O     0  -0.506  30.6086   1.7967  32.1096
 VG0  C8    C  CR6   0   0.003  30.5702   0.6452  34.1852
 VG0  C9    C  CR16  0  -0.372  31.5508   1.3711  34.8476
 VG0  C10   C  CR6   0   0.282  32.1511   0.8142  35.9807
 VG0  C11   C  CR16  0  -0.395  31.7945  -0.4587  36.4026
 VG0  C12   C  CR6   0   0.373  30.8248  -1.2047  35.7156
 VG0  C13   C  CR16  0  -0.370  30.1960  -0.6244  34.6043
 VG0  C14   C  CR6   0   0.032  27.3872  -0.8241  31.3127
 VG0  C15   C  CR16  0  -0.232  28.2243  -1.0761  30.2281
 VG0  C16   C  CR16  0  -0.326  28.8513  -2.3050  30.0814
 VG0  C17   C  CR16  0  -0.145  28.6410  -3.3126  31.0140
 VG0  C18   C  CR16  0  -0.295  27.8049  -3.0756  32.0968
 VG0  C19   C  CR16  0  -0.242  27.1830  -1.8410  32.2415
 VG0  N20   N  NH1   0  -0.657  27.5338   5.3487  32.4146
 VG0  O21   O  OH1   0  -0.681  26.3517   3.3855  31.0758
 VG0  N38   N  NH1   0  -0.654  30.5737  -2.4845  36.1106
 VG0  C39   C  CH2   0  -0.326  29.5217  -3.3097  35.5861
 VG0  C40   C  CH3   0  -0.657  28.1206  -2.9314  36.0492
 VG0  N46   N  NR5   0  -0.502  33.1518   1.5371  36.6515
 VG0  C47   C  CH2   0  -0.270  33.9648   2.5321  35.9586
 VG0  C48   C  CH2   0  -0.494  35.0924   2.8062  36.9488
 VG0  C49   C  CH2   0  -0.593  34.4451   2.5466  38.3000
 VG0  C50   C  CR5   0   0.534  33.3517   1.5471  38.0027
 VG0  O57   O  O     0  -0.491  32.7432   0.8822  38.8174
 VG0  C59   C  CT    0   0.232  26.9372   6.0549  33.5548
 VG0  C61   C  CH3   0  -0.673  25.6164   5.3933  33.9443
 VG0  C65   C  CH3   0  -0.719  26.6386   7.4752  33.0715
 VG0  C69   C  CH2   0  -0.415  27.8470   6.0871  34.7966
 VG0  C70   C  CH2   0  -0.436  29.2710   6.5828  34.5774
 VG0  C73   C  CH2   0  -0.392  30.0957   6.4807  35.8550
 VG0  C76   C  CH1   0  -0.191  31.5841   6.7872  35.6965
 VG0  C79   C  CH3   0  -0.656  32.3075   6.5492  37.0169
 VG0  C83   C  CH3   0  -0.643  31.8419   8.2048  35.1966
 VG0  H2    H  HNH1  0   0.405  28.1286   0.7991  33.7591
 VG0  H3    H  HCH1  0   0.289  28.4233   1.7875  30.9950
 VG0  H4    H  HCH1  0   0.215  26.3861   2.7406  33.0394
 VG0  H5C1  H  HCH2  0   0.269  25.9784   0.4680  32.2652
 VG0  H5C2  H  HCH2  0   0.250  26.2344   0.8210  30.5649
 VG0  H6C1  H  HCH2  0   0.234  28.4251   3.8312  33.6353
 VG0  H6C2  H  HCH2  0   0.177  28.9655   3.9333  31.9705
 VG0  H21   H  HOH1  0   0.443  26.3792   4.3580  31.1768
 VG0  H20   H  HNH1  0   0.309  28.2377   5.9381  31.9895
 VG0  H9    H  HCR6  0   0.230  31.8143   2.3581  34.4950
 VG0  H13   H  HCR6  0   0.222  29.4567  -1.1778  34.0376
 VG0  H11   H  HCR6  0   0.241  32.2904  -0.9108  37.2492
 VG0  H38   H  HNH1  0   0.395  30.9233  -2.7544  37.0081
 VG0  H15   H  HCR6  0   0.268  28.3863  -0.3026  29.4858
 VG0  H19   H  HCR6  0   0.267  26.5184  -1.6761  33.0820
 VG0  H16   H  HCR6  0   0.242  29.5087  -2.4764  29.2386
 VG0  H17   H  HCR6  0   0.273  29.1259  -4.2738  30.9001
 VG0  H18   H  HCR6  0   0.218  27.6363  -3.8511  32.8331
 VG0  H391  H  HCH2  0   0.260  29.5738  -3.2996  34.4940
 VG0  H392  H  HCH2  0   0.264  29.7404  -4.3360  35.8808
 VG0  H401  H  HCH3  0   0.255  28.0088  -3.0348  37.1288
 VG0  H402  H  HCH3  0   0.193  27.8693  -1.9010  35.7928
 VG0  H403  H  HCH3  0   0.228  27.3745  -3.5738  35.5783
 VG0  H471  H  HCH2  0   0.283  34.3192   2.1368  35.0072
 VG0  H472  H  HCH2  0   0.231  33.3856   3.4378  35.7513
 VG0  H481  H  HCH2  0   0.231  35.9065   2.1005  36.7791
 VG0  H482  H  HCH2  0   0.269  35.4920   3.8129  36.8447
 VG0  H491  H  HCH2  0   0.267  35.1248   2.1624  39.0593
 VG0  H492  H  HCH2  0   0.299  33.9782   3.4471  38.7098
 VG0  H611  H  HCH3  0   0.263  25.7623   4.3806  34.3243
 VG0  H612  H  HCH3  0   0.180  25.1255   5.9645  34.7349
 VG0  H613  H  HCH3  0   0.206  24.9342   5.3428  33.0941
 VG0  H651  H  HCH3  0   0.241  25.9675   7.4509  32.2108
 VG0  H652  H  HCH3  0   0.219  26.1628   8.0619  33.8589
 VG0  H653  H  HCH3  0   0.272  27.5464   8.0049  32.7738
 VG0  H691  H  HCH2  0   0.153  27.3622   6.7046  35.5611
 VG0  H692  H  HCH2  0   0.235  27.8936   5.0832  35.2353
 VG0  H701  H  HCH2  0   0.211  29.7594   5.9901  33.7956
 VG0  H702  H  HCH2  0   0.217  29.2600   7.6168  34.2215
 VG0  H731  H  HCH2  0   0.211  29.6716   7.1462  36.6176
 VG0  H732  H  HCH2  0   0.152  29.9874   5.4659  36.2537
 VG0  H76   H  HCH1  0   0.159  31.9870   6.0827  34.9560
 VG0  H791  H  HCH3  0   0.225  33.3853   6.6961  36.9211
 VG0  H792  H  HCH3  0   0.208  31.9421   7.2316  37.7890
 VG0  H793  H  HCH3  0   0.252  32.1398   5.5339  37.3807
 VG0  H831  H  HCH3  0   0.192  31.4164   8.9392  35.8854
 VG0  H832  H  HCH3  0   0.215  32.9114   8.4009  35.1133
 VG0  H833  H  HCH3  0   0.260  31.4014   8.3839  34.2143

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
 VG0  C1   N2    single    1.344  0.020  1.344
 VG0  C1   O7    double    1.223  0.020  1.223
 VG0  C1   C8    single    1.497  0.020  1.497
 VG0  N2   C3    single    1.450  0.020  1.450
 VG0  C3   C4    single    1.530  0.020  1.530
 VG0  C3   C5    single    1.535  0.020  1.535
 VG0  C4   C6    single    1.540  0.020  1.540
 VG0  C4   O21   single    1.405  0.020  1.405
 VG0  C5   C14   single    1.503  0.020  1.503
 VG0  C6   N20   single    1.456  0.020  1.456
 VG0  C8   C9    aromatic  1.388  0.020  1.388
 VG0  C8   C13   aromatic  1.388  0.020  1.388
 VG0  C9   C10   aromatic  1.398  0.020  1.398
 VG0  C10  C11   aromatic  1.388  0.020  1.388
 VG0  C10  N46   single    1.405  0.020  1.405
 VG0  C11  C12   aromatic  1.403  0.020  1.403
 VG0  C12  C13   aromatic  1.403  0.020  1.403
 VG0  C12  N38   single    1.363  0.020  1.363
 VG0  C14  C15   aromatic  1.393  0.020  1.393
 VG0  C14  C19   aromatic  1.392  0.020  1.392
 VG0  C15  C16   aromatic  1.387  0.020  1.387
 VG0  C16  C17   aromatic  1.389  0.020  1.389
 VG0  C17  C18   aromatic  1.388  0.020  1.388
 VG0  C18  C19   aromatic  1.390  0.020  1.390
 VG0  N20  C59   single    1.468  0.020  1.468
 VG0  N38  C39   single    1.436  0.020  1.436
 VG0  C39  C40   single    1.523  0.020  1.523
 VG0  N46  C47   single    1.460  0.020  1.460
 VG0  N46  C50   single    1.366  0.020  1.366
 VG0  C47  C48   single    1.526  0.020  1.526
 VG0  C48  C49   single    1.521  0.020  1.521
 VG0  C49  C50   single    1.511  0.020  1.511
 VG0  C50  O57   double    1.215  0.020  1.215
 VG0  C59  C61   single    1.528  0.020  1.528
 VG0  C59  C65   single    1.530  0.020  1.530
 VG0  C59  C69   single    1.540  0.020  1.540
 VG0  C69  C70   single    1.524  0.020  1.524
 VG0  C70  C73   single    1.524  0.020  1.524
 VG0  C73  C76   single    1.528  0.020  1.528
 VG0  C76  C79   single    1.524  0.020  1.524
 VG0  C76  C83   single    1.525  0.020  1.525
 VG0  N2   H2    single    0.860  0.020  1.020
 VG0  C3   H3    single    0.970  0.020  1.090
 VG0  C4   H4    single    0.970  0.020  1.090
 VG0  C5   H5C1  single    0.970  0.020  1.090
 VG0  C5   H5C2  single    0.970  0.020  1.090
 VG0  C6   H6C1  single    0.970  0.020  1.090
 VG0  C6   H6C2  single    0.970  0.020  1.090
 VG0  O21  H21   single    0.850  0.020  0.980
 VG0  N20  H20   single    0.890  0.020  1.040
 VG0  C9   H9    single    0.930  0.020  1.080
 VG0  C13  H13   single    0.930  0.020  1.080
 VG0  C11  H11   single    0.930  0.020  1.080
 VG0  N38  H38   single    0.890  0.020  1.040
 VG0  C15  H15   single    0.930  0.020  1.080
 VG0  C19  H19   single    0.930  0.020  1.080
 VG0  C16  H16   single    0.930  0.020  1.080
 VG0  C17  H17   single    0.930  0.020  1.080
 VG0  C18  H18   single    0.930  0.020  1.080
 VG0  C39  H391  single    0.970  0.020  1.090
 VG0  C39  H392  single    0.970  0.020  1.090
 VG0  C40  H401  single    0.970  0.020  1.090
 VG0  C40  H402  single    0.970  0.020  1.090
 VG0  C40  H403  single    0.970  0.020  1.090
 VG0  C47  H471  single    0.970  0.020  1.090
 VG0  C47  H472  single    0.970  0.020  1.090
 VG0  C48  H481  single    0.970  0.020  1.090
 VG0  C48  H482  single    0.970  0.020  1.090
 VG0  C49  H491  single    0.970  0.020  1.090
 VG0  C49  H492  single    0.970  0.020  1.090
 VG0  C61  H611  single    0.970  0.020  1.090
 VG0  C61  H612  single    0.970  0.020  1.090
 VG0  C61  H613  single    0.970  0.020  1.090
 VG0  C65  H651  single    0.970  0.020  1.090
 VG0  C65  H652  single    0.970  0.020  1.090
 VG0  C65  H653  single    0.970  0.020  1.090
 VG0  C69  H691  single    0.970  0.020  1.090
 VG0  C69  H692  single    0.970  0.020  1.090
 VG0  C70  H701  single    0.970  0.020  1.090
 VG0  C70  H702  single    0.970  0.020  1.090
 VG0  C73  H731  single    0.970  0.020  1.090
 VG0  C73  H732  single    0.970  0.020  1.090
 VG0  C76  H76   single    0.970  0.020  1.090
 VG0  C79  H791  single    0.970  0.020  1.090
 VG0  C79  H792  single    0.970  0.020  1.090
 VG0  C79  H793  single    0.970  0.020  1.090
 VG0  C83  H831  single    0.970  0.020  1.090
 VG0  C83  H832  single    0.970  0.020  1.090
 VG0  C83  H833  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
 VG0  C8    C1   O7    121.26  3.000
 VG0  C8    C1   N2    114.58  3.000
 VG0  O7    C1   N2    124.16  3.000
 VG0  H2    N2   C3    117.38  3.000
 VG0  H2    N2   C1    117.71  3.000
 VG0  C3    N2   C1    124.89  3.000
 VG0  H3    C3   C5    109.33  3.000
 VG0  H3    C3   C4    108.42  3.000
 VG0  C5    C3   C4    111.72  3.000
 VG0  H3    C3   N2    106.81  3.000
 VG0  C5    C3   N2    110.03  3.000
 VG0  C4    C3   N2    110.38  3.000
 VG0  H4    C4   O21   110.41  3.000
 VG0  H4    C4   C6    109.06  3.000
 VG0  O21   C4   C6    109.16  3.000
 VG0  H4    C4   C3    107.56  3.000
 VG0  O21   C4   C3    108.88  3.000
 VG0  C6    C4   C3    111.76  3.000
 VG0  H5C2  C5   H5C1  106.80  3.000
 VG0  H5C2  C5   C14   110.39  3.000
 VG0  H5C1  C5   C14   109.63  3.000
 VG0  H5C2  C5   C3    108.19  3.000
 VG0  H5C1  C5   C3    109.27  3.000
 VG0  C14   C5   C3    112.39  3.000
 VG0  H6C2  C6   H6C1  106.66  3.000
 VG0  H6C2  C6   N20   107.15  3.000
 VG0  H6C1  C6   N20   113.59  3.000
 VG0  H6C2  C6   C4    108.58  3.000
 VG0  H6C1  C6   C4    109.80  3.000
 VG0  N20   C6   C4    110.83  3.000
 VG0  C13   C8   C9    121.64  3.000
 VG0  C13   C8   C1    120.26  3.000
 VG0  C9    C8   C1    118.09  3.000
 VG0  H9    C9   C10   121.58  3.000
 VG0  H9    C9   C8    119.60  3.000
 VG0  C10   C9   C8    118.80  3.000
 VG0  N46   C10  C11   120.65  3.000
 VG0  N46   C10  C9    119.20  3.000
 VG0  C11   C10  C9    120.11  3.000
 VG0  H11   C11  C12   118.59  3.000
 VG0  H11   C11  C10   120.28  3.000
 VG0  C12   C11  C10   121.09  3.000
 VG0  N38   C12  C13   122.38  3.000
 VG0  N38   C12  C11   119.00  3.000
 VG0  C13   C12  C11   118.54  3.000
 VG0  H13   C13  C12   120.60  3.000
 VG0  H13   C13  C8    119.55  3.000
 VG0  C12   C13  C8    119.78  3.000
 VG0  C19   C14  C15   118.39  3.000
 VG0  C19   C14  C5    121.04  3.000
 VG0  C15   C14  C5    120.56  3.000
 VG0  H15   C15  C16   119.47  3.000
 VG0  H15   C15  C14   119.59  3.000
 VG0  C16   C15  C14   120.94  3.000
 VG0  H16   C16  C17   119.99  3.000
 VG0  H16   C16  C15   119.80  3.000
 VG0  C17   C16  C15   120.21  3.000
 VG0  H17   C17  C18   120.22  3.000
 VG0  H17   C17  C16   120.38  3.000
 VG0  C18   C17  C16   119.40  3.000
 VG0  H18   C18  C19   119.73  3.000
 VG0  H18   C18  C17   120.12  3.000
 VG0  C19   C18  C17   120.15  3.000
 VG0  H19   C19  C18   119.34  3.000
 VG0  H19   C19  C14   119.74  3.000
 VG0  C18   C19  C14   120.91  3.000
 VG0  H20   N20  C59   109.20  3.000
 VG0  H20   N20  C6    109.07  3.000
 VG0  C59   N20  C6    119.25  3.000
 VG0  H21   O21  C4    102.79  3.000
 VG0  H38   N38  C39   115.38  3.000
 VG0  H38   N38  C12   116.68  3.000
 VG0  C39   N38  C12   124.66  3.000
 VG0  H392  C39  H391  105.62  3.000
 VG0  H392  C39  C40   109.64  3.000
 VG0  H391  C39  C40   110.19  3.000
 VG0  H392  C39  N38   107.18  3.000
 VG0  H391  C39  N38   108.94  3.000
 VG0  C40   C39  N38   114.83  3.000
 VG0  H403  C40  H402  107.28  3.000
 VG0  H403  C40  H401  107.54  3.000
 VG0  H402  C40  H401  107.38  3.000
 VG0  H403  C40  C39   110.57  3.000
 VG0  H402  C40  C39   112.02  3.000
 VG0  H401  C40  C39   111.83  3.000
 VG0  C50   N46  C47   112.52  3.000
 VG0  C50   N46  C10   125.47  3.000
 VG0  C47   N46  C10   121.38  3.000
 VG0  H472  C47  H471  107.88  3.000
 VG0  H472  C47  C48   111.42  3.000
 VG0  H471  C47  C48   113.05  3.000
 VG0  H472  C47  N46   111.05  3.000
 VG0  H471  C47  N46   110.39  3.000
 VG0  C48   C47  N46   103.06  3.000
 VG0  H482  C48  H481  108.04  3.000
 VG0  H482  C48  C49   113.54  3.000
 VG0  H481  C48  C49   110.22  3.000
 VG0  H482  C48  C47   112.06  3.000
 VG0  H481  C48  C47   109.54  3.000
 VG0  C49   C48  C47   103.38  3.000
 VG0  H492  C49  H491  107.20  3.000
 VG0  H492  C49  C50   108.02  3.000
 VG0  H491  C49  C50   110.82  3.000
 VG0  H492  C49  C48   111.96  3.000
 VG0  H491  C49  C48   114.46  3.000
 VG0  C50   C49  C48   104.25  3.000
 VG0  O57   C50  C49   126.33  3.000
 VG0  O57   C50  N46   125.87  3.000
 VG0  C49   C50  N46   107.79  3.000
 VG0  C69   C59  C65   110.53  3.000
 VG0  C69   C59  C61   108.32  3.000
 VG0  C65   C59  C61   108.29  3.000
 VG0  C69   C59  N20   113.35  3.000
 VG0  C65   C59  N20   106.30  3.000
 VG0  C61   C59  N20   109.94  3.000
 VG0  H613  C61  H612  107.89  3.000
 VG0  H613  C61  H611  108.18  3.000
 VG0  H612  C61  H611  107.06  3.000
 VG0  H613  C61  C59   111.22  3.000
 VG0  H612  C61  C59   110.29  3.000
 VG0  H611  C61  C59   112.03  3.000
 VG0  H653  C65  H652  107.35  3.000
 VG0  H653  C65  H651  107.87  3.000
 VG0  H652  C65  H651  108.23  3.000
 VG0  H653  C65  C59   111.97  3.000
 VG0  H652  C65  C59   110.88  3.000
 VG0  H651  C65  C59   110.39  3.000
 VG0  H692  C69  H691  104.81  3.000
 VG0  H692  C69  C70   108.40  3.000
 VG0  H691  C69  C70   109.30  3.000
 VG0  H692  C69  C59   109.18  3.000
 VG0  H691  C69  C59   108.24  3.000
 VG0  C70   C69  C59   116.30  3.000
 VG0  H702  C70  H701  106.48  3.000
 VG0  H702  C70  C73   109.97  3.000
 VG0  H701  C70  C73   108.70  3.000
 VG0  H702  C70  C69   110.18  3.000
 VG0  H701  C70  C69   110.07  3.000
 VG0  C73   C70  C69   111.31  3.000
 VG0  H732  C73  H731  105.70  3.000
 VG0  H732  C73  C76   108.65  3.000
 VG0  H731  C73  C76   109.08  3.000
 VG0  H732  C73  C70   108.27  3.000
 VG0  H731  C73  C70   109.44  3.000
 VG0  C76   C73  C70   115.26  3.000
 VG0  H76   C76  C83   108.25  3.000
 VG0  H76   C76  C79   108.04  3.000
 VG0  C83   C76  C79   110.42  3.000
 VG0  H76   C76  C73   107.37  3.000
 VG0  C83   C76  C73   112.65  3.000
 VG0  C79   C76  C73   109.94  3.000
 VG0  H793  C79  H792  107.09  3.000
 VG0  H793  C79  H791  107.82  3.000
 VG0  H792  C79  H791  107.93  3.000
 VG0  H793  C79  C76   111.16  3.000
 VG0  H792  C79  C76   110.84  3.000
 VG0  H791  C79  C76   111.80  3.000
 VG0  H833  C83  H832  107.31  3.000
 VG0  H833  C83  H831  107.45  3.000
 VG0  H832  C83  H831  108.00  3.000
 VG0  H833  C83  C76   112.30  3.000
 VG0  H832  C83  C76   110.97  3.000
 VG0  H831  C83  C76   110.62  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
 VG0  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 VG0  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 VG0  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 VG0  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 VG0  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 VG0  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 VG0  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 VG0  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 VG0  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 VG0  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 VG0  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 VG0  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 VG0  CONST_13  N46   C10  C9   C8    180.00   0.0  0
 VG0  CONST_14  N46   C10  C11  C12   180.00   0.0  0
 VG0  CONST_15  C49   C50  N46  C10   180.00   0.0  0
 VG0  CONST_16  C49   C50  N46  C47     0.00   0.0  0
 VG0  CONST_17  C10   C9   C8   C1    180.00   0.0  0
 VG0  CONST_18  C12   C13  C8   C1    180.00   0.0  0
 VG0  CONST_19  C16   C15  C14  C5    180.00   0.0  0
 VG0  CONST_20  C18   C19  C14  C5    180.00   0.0  0
 VG0  CONST_21  N38   C12  C13  C8    180.00   0.0  0
 VG0  CONST_22  N38   C12  C11  C10   180.00   0.0  0
 VG0  CONST_23  O57   C50  N46  C10     0.00   0.0  0
 VG0  CONST_24  O57   C50  N46  C47   180.00   0.0  0
 VG0  CONST_25  H13   C13  C8   C9    180.00   0.0  0
 VG0  CONST_26  H11   C11  C10  C9    180.00   0.0  0
 VG0  CONST_27  H9    C9   C10  C11   180.00   0.0  0
 VG0  CONST_28  H16   C16  C15  C14   180.00   0.0  0
 VG0  CONST_29  H18   C18  C19  C14   180.00   0.0  0
 VG0  CONST_30  H19   C19  C14  C15   180.00   0.0  0
 VG0  CONST_31  H17   C17  C16  C15   180.00   0.0  0
 VG0  CONST_32  H15   C15  C16  C17   180.00   0.0  0
 VG0  CONST_33  C39   N38  C12  C11   180.00   0.0  0
 VG0  CONST_34  C39   N38  C12  C13     0.00   0.0  0
 VG0  CONST_35  H38   N38  C12  C11     0.00   0.0  0
 VG0  CONST_36  C8    C1   N2   C3    180.00   0.0  0
 VG0  CONST_37  H2    N2   C1   C8      0.00   0.0  0
 VG0  CONST_38  O7    C1   N2   C3      0.00   0.0  0
 VG0  Var_01    C47   N46  C10  C9    -25.76  30.0  2
 VG0  Var_02    C48   C47  N46  C10  -167.26  30.0  1
 VG0  Var_03    C49   C48  C47  N46   -29.17  30.0  1
 VG0  Var_04    C48   C49  C50  N46   -15.20  30.0  1
 VG0  Var_05    C50   C49  C48  C47    27.23  30.0  1
 VG0  Var_06    C9    C8   C1   N2   -133.58  30.0  2
 VG0  Var_07    C15   C14  C5   C3    -69.45  30.0  2
 VG0  Var_08    C40   C39  N38  C12   -73.30  30.0  3
 VG0  Var_09    C59   N20  C6   C4     97.47  30.0  3
 VG0  Var_10    C61   C59  N20  C6    -70.78  30.0  3
 VG0  Var_11    C70   C69  C59  N20    51.66  30.0  3
 VG0  Var_12    C73   C70  C69  C59  -176.23  30.0  3
 VG0  Var_13    C76   C73  C70  C69   172.62  30.0  3
 VG0  Var_14    C79   C76  C73  C70  -175.80  30.0  3
 VG0  Var_15    H611  C61  C59  N20    65.73  30.0  3
 VG0  Var_16    H651  C65  C59  N20    58.43  30.0  3
 VG0  Var_17    H401  C40  C39  N38   -62.57  30.0  3
 VG0  Var_18    H791  C79  C76  C73   176.25  30.0  3
 VG0  Var_19    H831  C83  C76  C73    58.96  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
 VG0  chir_01  C3  N2   C4  C5  positiv
 VG0  chir_02  C4  O21  C3  C6  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
 VG0  plan-1  C1   0.020
 VG0  plan-1  C8   0.020
 VG0  plan-1  C9   0.020
 VG0  plan-1  C10  0.020
 VG0  plan-1  C11  0.020
 VG0  plan-1  C12  0.020
 VG0  plan-1  C13  0.020
 VG0  plan-1  N38  0.020
 VG0  plan-1  N46  0.020
 VG0  plan-1  H9   0.020
 VG0  plan-1  H13  0.020
 VG0  plan-1  H11  0.020
 VG0  plan-2  C5   0.020
 VG0  plan-2  C14  0.020
 VG0  plan-2  C15  0.020
 VG0  plan-2  C16  0.020
 VG0  plan-2  C17  0.020
 VG0  plan-2  C18  0.020
 VG0  plan-2  C19  0.020
 VG0  plan-2  H15  0.020
 VG0  plan-2  H19  0.020
 VG0  plan-2  H16  0.020
 VG0  plan-2  H17  0.020
 VG0  plan-2  H18  0.020
 VG0  plan-3  C12  0.020
 VG0  plan-3  N38  0.020
 VG0  plan-3  C39  0.020
 VG0  plan-3  H38  0.020
 VG0  plan-4  C1   0.020
 VG0  plan-4  N2   0.020
 VG0  plan-4  C3   0.020
 VG0  plan-4  O7   0.020
 VG0  plan-4  C8   0.020
 VG0  plan-4  H2   0.020
 VG0  plan-5  C10  0.020
 VG0  plan-5  N46  0.020
 VG0  plan-5  C47  0.020
 VG0  plan-5  C49  0.020
 VG0  plan-5  C50  0.020
 VG0  plan-5  O57  0.020

