# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 20:20:08 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4ccccc4
#
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
 8VS  8VS  4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide  ligand  82  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8VS
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
 8VS  N    N   NH1   0  -0.632  -0.9509   1.1516   0.2222
 8VS  CA   C   CH1   0  -0.220   0.2386   0.9694  -0.5619
 8VS  C    C   C     0   0.579   1.4237   1.5680   0.1822
 8VS  O    O   O     0  -0.480   1.2990   2.5420   0.9072
 8VS  CB   C   CH2   0  -0.522   0.1312   1.6760  -1.9319
 8VS  CG   C   CR6   0   0.145  -1.0335   1.1590  -2.7195
 8VS  CD1  C   CR16  0  -0.292  -0.8915   0.0659  -3.5706
 8VS  CD2  C   CR16  0  -0.281  -2.2926   1.7324  -2.5796
 8VS  CE1  C   CR16  0  -0.258  -1.9763  -0.4345  -4.2685
 8VS  CE2  C   CR16  0  -0.249  -3.3864   1.2201  -3.2570
 8VS  CZ   C   CR6   0  -0.053  -3.2408   0.1298  -4.1106
 8VS  CAA  C   CR16  0  -0.263  -6.0788  -0.1883  -1.0043
 8VS  CAB  C   CR16  0  -0.300  -6.6155   1.0700  -1.2556
 8VS  CAC  C   CR16  0  -0.241  -5.9879   2.1941  -0.7359
 8VS  CAD  C   CR16  0  -0.310  -4.8482   2.0534   0.0450
 8VS  CAE  C   CR6   0   0.176  -4.3128   0.7974   0.3163
 8VS  CAF  C   CR16  0  -0.276  -4.9342  -0.3224  -0.2317
 8VS  CAG  C   CH1   0  -0.466  -3.1005   0.6760   1.2118
 8VS  CAH  C   CH1   0  -0.210  -3.3218  -0.2622   2.4117
 8VS  CAI  C   C     0   0.601  -1.9028   0.2149   0.3889
 8VS  CAJ  C   CH2   0  -0.427  -2.0826  -0.3151   3.3088
 8VS  CAK  C   CH2   0  -0.430  -2.2964  -1.2116   4.5250
 8VS  CAL  C   CH2   0  -0.430  -3.5209  -0.7890   5.3279
 8VS  CAM  C   CH2   0  -0.431  -4.7576  -0.7338   4.4390
 8VS  CAN  C   CH2   0  -0.414  -4.5389   0.1696   3.2295
 8VS  CBB  C   C     0   0.481  -4.3727  -0.4365  -4.9052
 8VS  CBE  C   CH1   0  -0.183   3.8345   1.6235   0.3413
 8VS  CBF  C   C     0   0.546   3.9919   2.9685  -0.3769
 8VS  CBJ  C   CH2   0  -0.563   5.0300   0.7240   0.0030
 8VS  CBK  C   CR6   0   0.152   4.9513  -0.6068   0.6994
 8VS  CBL  C   CR16  0  -0.295   5.2023  -0.7021   2.0661
 8VS  CBM  C   CR16  0  -0.234   5.1041  -1.9213   2.7165
 8VS  CBN  C   CR16  0  -0.244   4.7538  -3.0706   2.0186
 8VS  CBO  C   CR6   0  -0.091   4.5085  -2.9692   0.6591
 8VS  CBP  C   CR16  0  -0.304   4.6039  -1.7544  -0.0062
 8VS  NAS  N   NH1   0  -0.635   2.6079   0.9886  -0.0616
 8VS  NBC  N   NH2   0  -0.822  -5.6097  -0.1583  -4.4640
 8VS  NBG  N   NH1   0  -0.623   4.6790   3.8892   0.3048
 8VS  OAQ  O   O     0  -0.478  -1.8243  -0.9131  -0.0685
 8VS  OBD  O   O     0  -0.484  -4.1678  -1.1085  -5.9081
 8VS  OBI  O   O     0  -0.483   3.5574   3.1453  -1.5035
 8VS  BR1  BR  BR    0  -0.046   4.0348  -4.5167  -0.3164
 8VS  H1   H   HNH1  0   0.396  -1.0788   2.0588   0.6424
 8VS  H2   H   HCH1  0   0.294   0.3855  -0.1004  -0.7204
 8VS  H3   H   HCH2  0   0.267   0.0256   2.7504  -1.7628
 8VS  H4   H   HCH2  0   0.270   1.0627   1.5288  -2.4816
 8VS  H5   H   HCR6  0   0.249   0.0815  -0.3952  -3.6940
 8VS  H6   H   HCR6  0   0.251  -2.4236   2.5911  -1.9335
 8VS  H7   H   HCR6  0   0.257  -1.8433  -1.2750  -4.9365
 8VS  H8   H   HCR6  0   0.248  -4.3441   1.7056  -3.1213
 8VS  H10  H   HCR6  0   0.266  -7.5172   1.1720  -1.8470
 8VS  H11  H   HCR6  0   0.256  -6.3902   3.1804  -0.9282
 8VS  H12  H   HCR6  0   0.251  -4.3730   2.9341   0.4612
 8VS  H13  H   HCR6  0   0.248  -4.5372  -1.3112  -0.0456
 8VS  H14  H   HCH1  0   0.257  -2.8905   1.6733   1.6150
 8VS  H15  H   HCH1  0   0.225  -3.5094  -1.2712   2.0253
 8VS  H16  H   HCH2  0   0.235  -1.2143  -0.6721   2.7495
 8VS  H17  H   HCH2  0   0.210  -1.8426   0.7017   3.6427
 8VS  H18  H   HCH2  0   0.210  -2.4215  -2.2469   4.1894
 8VS  H19  H   HCH2  0   0.228  -1.4037  -1.1978   5.1550
 8VS  H20  H   HCH2  0   0.226  -3.6821  -1.4754   6.1627
 8VS  H21  H   HCH2  0   0.208  -3.3440   0.1994   5.7664
 8VS  H22  H   HCH2  0   0.209  -4.9998  -1.7445   4.0928
 8VS  H23  H   HCH2  0   0.227  -5.6228  -0.3859   5.0083
 8VS  H24  H   HCH2  0   0.207  -4.3964   1.2033   3.5681
 8VS  H25  H   HCH2  0   0.236  -5.4348   0.1719   2.6048
 8VS  H26  H   HCH1  0   0.288   3.8140   1.7864   1.4230
 8VS  H27  H   HCH3  0   0.253   5.5215   5.7613   0.5126
 8VS  H28  H   HCH3  0   0.240   5.6463   5.1019  -1.1202
 8VS  H29  H   HCH3  0   0.241   4.1010   5.7300  -0.5347
 8VS  H30  H   HCH2  0   0.281   5.0862   0.5858  -1.0796
 8VS  H31  H   HCH2  0   0.288   5.9432   1.2418   0.3016
 8VS  H32  H   HCR6  0   0.259   5.4815   0.1834   2.6244
 8VS  H33  H   HCR6  0   0.271   5.3022  -1.9872   3.7781
 8VS  H34  H   HCR6  0   0.281   4.6811  -4.0187   2.5341
 8VS  H35  H   HCR6  0   0.279   4.4183  -1.6945  -1.0719
 8VS  H36  H   HNH1  0   0.407   2.6538   0.2387  -0.7335
 8VS  H37  H   HNH2  0   0.417  -5.7818   0.2642  -3.5681
 8VS  H38  H   HNH2  0   0.404  -6.4088  -0.5190  -4.9593
 8VS  H39  H   HNH1  0   0.406   4.9756   3.6852   1.2445
 8VS  H9   H   HCR6  0   0.261  -6.5583  -1.0724  -1.4058
 8VS  CBH  C   CH3   0  -0.513   5.0001   5.1853  -0.2460

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
 8VS  CBL  CBM  aromatic  1.385  0.020  1.385
 8VS  CBL  CBK  aromatic  1.393  0.020  1.393
 8VS  CBH  NBG  single    1.444  0.020  1.444
 8VS  CBM  CBN  aromatic  1.390  0.020  1.390
 8VS  CBJ  CBK  single    1.504  0.020  1.504
 8VS  CBJ  CBE  single    1.534  0.020  1.534
 8VS  CBK  CBP  aromatic  1.391  0.020  1.391
 8VS  NBG  CBF  single    1.336  0.020  1.336
 8VS  CBN  CBO  aromatic  1.385  0.020  1.385
 8VS  CBF  OBI  double    1.220  0.020  1.220
 8VS  CBF  CBE  single    1.533  0.020  1.533
 8VS  CBP  CBO  aromatic  1.388  0.020  1.388
 8VS  CBO  BR1  single    1.890  0.020  1.890
 8VS  CBE  NAS  single    1.439  0.020  1.439
 8VS  NAS  C    single    1.341  0.020  1.341
 8VS  CD1  CE1  aromatic  1.384  0.020  1.384
 8VS  CD1  CG   aromatic  1.393  0.020  1.393
 8VS  C    O    double    1.221  0.020  1.221
 8VS  C    CA   single    1.522  0.020  1.522
 8VS  CB   CG   single    1.498  0.020  1.498
 8VS  CB   CA   single    1.545  0.020  1.545
 8VS  CE1  CZ   aromatic  1.394  0.020  1.394
 8VS  CG   CD2  aromatic  1.391  0.020  1.391
 8VS  CA   N    single    1.436  0.020  1.436
 8VS  NBC  CBB  single    1.342  0.020  1.342
 8VS  CZ   CBB  single    1.494  0.020  1.494
 8VS  CZ   CE2  aromatic  1.392  0.020  1.392
 8VS  CD2  CE2  aromatic  1.385  0.020  1.385
 8VS  CBB  OBD  double    1.225  0.020  1.225
 8VS  N    CAI  single    1.346  0.020  1.346
 8VS  OAQ  CAI  double    1.220  0.020  1.220
 8VS  CAI  CAG  single    1.525  0.020  1.525
 8VS  CAG  CAE  single    1.512  0.020  1.512
 8VS  CAG  CAH  single    1.539  0.020  1.539
 8VS  CAN  CAH  single    1.529  0.020  1.529
 8VS  CAN  CAM  single    1.525  0.020  1.525
 8VS  CAF  CAE  aromatic  1.393  0.020  1.393
 8VS  CAF  CAA  aromatic  1.387  0.020  1.387
 8VS  CAE  CAD  aromatic  1.392  0.020  1.392
 8VS  CAH  CAJ  single    1.531  0.020  1.531
 8VS  CAA  CAB  aromatic  1.391  0.020  1.391
 8VS  CAM  CAL  single    1.524  0.020  1.524
 8VS  CAD  CAC  aromatic  1.389  0.020  1.389
 8VS  CAB  CAC  aromatic  1.388  0.020  1.388
 8VS  CAJ  CAK  single    1.526  0.020  1.526
 8VS  CAL  CAK  single    1.524  0.020  1.524
 8VS  N    H1   single    0.860  0.020  1.020
 8VS  CA   H2   single    0.970  0.020  1.090
 8VS  CB   H3   single    0.970  0.020  1.090
 8VS  CB   H4   single    0.970  0.020  1.090
 8VS  CD1  H5   single    0.930  0.020  1.080
 8VS  CD2  H6   single    0.930  0.020  1.080
 8VS  CE1  H7   single    0.930  0.020  1.080
 8VS  CE2  H8   single    0.930  0.020  1.080
 8VS  CAA  H9   single    0.930  0.020  1.080
 8VS  CAB  H10  single    0.930  0.020  1.080
 8VS  CAC  H11  single    0.930  0.020  1.080
 8VS  CAD  H12  single    0.930  0.020  1.080
 8VS  CAF  H13  single    0.930  0.020  1.080
 8VS  CAG  H14  single    0.970  0.020  1.090
 8VS  CAH  H15  single    0.970  0.020  1.090
 8VS  CAJ  H16  single    0.970  0.020  1.090
 8VS  CAJ  H17  single    0.970  0.020  1.090
 8VS  CAK  H18  single    0.970  0.020  1.090
 8VS  CAK  H19  single    0.970  0.020  1.090
 8VS  CAL  H20  single    0.970  0.020  1.090
 8VS  CAL  H21  single    0.970  0.020  1.090
 8VS  CAM  H22  single    0.970  0.020  1.090
 8VS  CAM  H23  single    0.970  0.020  1.090
 8VS  CAN  H24  single    0.970  0.020  1.090
 8VS  CAN  H25  single    0.970  0.020  1.090
 8VS  CBE  H26  single    0.970  0.020  1.090
 8VS  CBH  H27  single    0.970  0.020  1.090
 8VS  CBH  H28  single    0.970  0.020  1.090
 8VS  CBH  H29  single    0.970  0.020  1.090
 8VS  CBJ  H30  single    0.970  0.020  1.090
 8VS  CBJ  H31  single    0.970  0.020  1.090
 8VS  CBL  H32  single    0.930  0.020  1.080
 8VS  CBM  H33  single    0.930  0.020  1.080
 8VS  CBN  H34  single    0.930  0.020  1.080
 8VS  CBP  H35  single    0.930  0.020  1.080
 8VS  NAS  H36  single    0.860  0.020  1.020
 8VS  NBC  H37  single    0.860  0.020  1.020
 8VS  NBC  H38  single    0.860  0.020  1.020
 8VS  NBG  H39  single    0.860  0.020  1.020

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
 8VS  H1   N    CAI  119.01  3.000
 8VS  H1   N    CA   116.54  3.000
 8VS  CAI  N    CA   124.41  3.000
 8VS  H2   CA   CB   109.19  3.000
 8VS  H2   CA   C    110.59  3.000
 8VS  CB   CA   C    107.92  3.000
 8VS  H2   CA   N    108.37  3.000
 8VS  CB   CA   N    111.62  3.000
 8VS  C    CA   N    109.16  3.000
 8VS  NAS  C    O    122.90  3.000
 8VS  O    C    CA   121.64  3.000
 8VS  NAS  C    CA   115.40  3.000
 8VS  H4   CB   H3   107.04  3.000
 8VS  H4   CB   CG   110.63  3.000
 8VS  H3   CB   CG   110.22  3.000
 8VS  H4   CB   CA   108.99  3.000
 8VS  H3   CB   CA   108.60  3.000
 8VS  CG   CB   CA   111.25  3.000
 8VS  CD2  CG   CD1  118.52  3.000
 8VS  CD2  CG   CB   120.58  3.000
 8VS  CD1  CG   CB   120.86  3.000
 8VS  H5   CD1  CE1  119.52  3.000
 8VS  H5   CD1  CG   119.67  3.000
 8VS  CE1  CD1  CG   120.82  3.000
 8VS  H6   CD2  CE2  119.33  3.000
 8VS  H6   CD2  CG   119.78  3.000
 8VS  CE2  CD2  CG   120.89  3.000
 8VS  H7   CE1  CZ   119.74  3.000
 8VS  H7   CE1  CD1  119.74  3.000
 8VS  CZ   CE1  CD1  120.51  3.000
 8VS  H8   CE2  CZ   121.38  3.000
 8VS  H8   CE2  CD2  118.14  3.000
 8VS  CZ   CE2  CD2  120.46  3.000
 8VS  CBB  CZ   CE2  122.92  3.000
 8VS  CE2  CZ   CE1  118.78  3.000
 8VS  CBB  CZ   CE1  118.26  3.000
 8VS  H9   CAA  CAF  119.53  3.000
 8VS  H9   CAA  CAB  120.05  3.000
 8VS  CAF  CAA  CAB  120.42  3.000
 8VS  H10  CAB  CAC  120.30  3.000
 8VS  H10  CAB  CAA  120.34  3.000
 8VS  CAC  CAB  CAA  119.37  3.000
 8VS  H11  CAC  CAD  119.82  3.000
 8VS  H11  CAC  CAB  120.22  3.000
 8VS  CAD  CAC  CAB  119.96  3.000
 8VS  H12  CAD  CAE  119.32  3.000
 8VS  H12  CAD  CAC  119.57  3.000
 8VS  CAE  CAD  CAC  121.11  3.000
 8VS  CAG  CAE  CAF  121.74  3.000
 8VS  CAF  CAE  CAD  118.49  3.000
 8VS  CAG  CAE  CAD  119.75  3.000
 8VS  H13  CAF  CAE  120.23  3.000
 8VS  H13  CAF  CAA  119.14  3.000
 8VS  CAE  CAF  CAA  120.62  3.000
 8VS  H14  CAG  CAI  108.86  3.000
 8VS  H14  CAG  CAH  107.18  3.000
 8VS  CAI  CAG  CAH  110.45  3.000
 8VS  H14  CAG  CAE  107.36  3.000
 8VS  CAH  CAG  CAE  113.29  3.000
 8VS  CAI  CAG  CAE  109.54  3.000
 8VS  H15  CAH  CAN  108.20  3.000
 8VS  H15  CAH  CAJ  108.25  3.000
 8VS  CAN  CAH  CAJ  109.93  3.000
 8VS  H15  CAH  CAG  108.10  3.000
 8VS  CAJ  CAH  CAG  111.19  3.000
 8VS  CAN  CAH  CAG  111.06  3.000
 8VS  OAQ  CAI  CAG  122.19  3.000
 8VS  CAG  CAI  N    114.33  3.000
 8VS  OAQ  CAI  N    123.48  3.000
 8VS  H17  CAJ  H16  106.55  3.000
 8VS  H17  CAJ  CAK  109.43  3.000
 8VS  H16  CAJ  CAK  109.10  3.000
 8VS  H17  CAJ  CAH  108.88  3.000
 8VS  H16  CAJ  CAH  110.77  3.000
 8VS  CAK  CAJ  CAH  111.96  3.000
 8VS  H19  CAK  H18  106.37  3.000
 8VS  H19  CAK  CAL  110.43  3.000
 8VS  H18  CAK  CAL  109.37  3.000
 8VS  H19  CAK  CAJ  109.73  3.000
 8VS  H18  CAK  CAJ  109.09  3.000
 8VS  CAL  CAK  CAJ  111.69  3.000
 8VS  H21  CAL  H20  106.54  3.000
 8VS  H21  CAL  CAM  109.38  3.000
 8VS  H20  CAL  CAM  110.41  3.000
 8VS  H21  CAL  CAK  109.34  3.000
 8VS  H20  CAL  CAK  110.29  3.000
 8VS  CAM  CAL  CAK  110.78  3.000
 8VS  H23  CAM  H22  106.46  3.000
 8VS  H23  CAM  CAN  109.76  3.000
 8VS  H22  CAM  CAN  109.12  3.000
 8VS  H23  CAM  CAL  110.50  3.000
 8VS  H22  CAM  CAL  109.29  3.000
 8VS  CAN  CAM  CAL  111.57  3.000
 8VS  H25  CAN  H24  106.33  3.000
 8VS  H25  CAN  CAM  109.70  3.000
 8VS  H24  CAN  CAM  109.38  3.000
 8VS  H25  CAN  CAH  110.35  3.000
 8VS  H24  CAN  CAH  109.14  3.000
 8VS  CAM  CAN  CAH  111.78  3.000
 8VS  OBD  CBB  NBC  122.49  3.000
 8VS  OBD  CBB  CZ   121.11  3.000
 8VS  NBC  CBB  CZ   116.40  3.000
 8VS  H26  CBE  NAS  109.06  3.000
 8VS  H26  CBE  CBJ  108.66  3.000
 8VS  NAS  CBE  CBJ  110.11  3.000
 8VS  H26  CBE  CBF  109.54  3.000
 8VS  NAS  CBE  CBF  110.10  3.000
 8VS  CBJ  CBE  CBF  109.34  3.000
 8VS  OBI  CBF  NBG  123.67  3.000
 8VS  OBI  CBF  CBE  121.54  3.000
 8VS  NBG  CBF  CBE  114.74  3.000
 8VS  H31  CBJ  H30  106.73  3.000
 8VS  H31  CBJ  CBK  109.69  3.000
 8VS  H30  CBJ  CBK  110.45  3.000
 8VS  H31  CBJ  CBE  108.28  3.000
 8VS  H30  CBJ  CBE  109.44  3.000
 8VS  CBK  CBJ  CBE  112.09  3.000
 8VS  CBP  CBK  CBL  119.10  3.000
 8VS  CBP  CBK  CBJ  120.54  3.000
 8VS  CBL  CBK  CBJ  120.36  3.000
 8VS  H32  CBL  CBM  119.71  3.000
 8VS  H32  CBL  CBK  119.75  3.000
 8VS  CBM  CBL  CBK  120.54  3.000
 8VS  H33  CBM  CBN  119.25  3.000
 8VS  H33  CBM  CBL  120.09  3.000
 8VS  CBN  CBM  CBL  120.66  3.000
 8VS  H34  CBN  CBO  121.34  3.000
 8VS  H34  CBN  CBM  120.17  3.000
 8VS  CBO  CBN  CBM  118.49  3.000
 8VS  BR1  CBO  CBP  119.11  3.000
 8VS  BR1  CBO  CBN  119.41  3.000
 8VS  CBP  CBO  CBN  121.48  3.000
 8VS  H35  CBP  CBO  120.53  3.000
 8VS  H35  CBP  CBK  119.74  3.000
 8VS  CBO  CBP  CBK  119.73  3.000
 8VS  H36  NAS  CBE  118.44  3.000
 8VS  H36  NAS  C    118.88  3.000
 8VS  CBE  NAS  C    120.75  3.000
 8VS  H38  NBC  H37  116.93  3.000
 8VS  H38  NBC  CBB  119.69  3.000
 8VS  H37  NBC  CBB  122.53  3.000
 8VS  H39  NBG  CBH  118.20  3.000
 8VS  H39  NBG  CBF  119.23  3.000
 8VS  CBH  NBG  CBF  122.56  3.000
 8VS  H29  CBH  H28  108.34  3.000
 8VS  H29  CBH  H27  108.42  3.000
 8VS  H28  CBH  H27  108.43  3.000
 8VS  H29  CBH  NBG  111.47  3.000
 8VS  H28  CBH  NBG  111.64  3.000
 8VS  H27  CBH  NBG  108.44  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
 8VS  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 8VS  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 8VS  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 8VS  CONST_04  CE2  CD2  CG   CD1    0.00   0.0  0
 8VS  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 8VS  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 8VS  CONST_07  CAD  CAE  CAF  CAA    0.00   0.0  0
 8VS  CONST_08  CAD  CAC  CAB  CAA    0.00   0.0  0
 8VS  CONST_09  CAE  CAF  CAA  CAB    0.00   0.0  0
 8VS  CONST_10  CAE  CAD  CAC  CAB    0.00   0.0  0
 8VS  CONST_11  CAF  CAE  CAD  CAC    0.00   0.0  0
 8VS  CONST_12  CAF  CAA  CAB  CAC    0.00   0.0  0
 8VS  CONST_13  CBN  CBM  CBL  CBK    0.00   0.0  0
 8VS  CONST_14  CBN  CBO  CBP  CBK    0.00   0.0  0
 8VS  CONST_15  CBO  CBN  CBM  CBL    0.00   0.0  0
 8VS  CONST_16  CBO  CBP  CBK  CBL    0.00   0.0  0
 8VS  CONST_17  CBP  CBK  CBL  CBM    0.00   0.0  0
 8VS  CONST_18  CBP  CBO  CBN  CBM    0.00   0.0  0
 8VS  CONST_19  CE1  CD1  CG   CB   180.00   0.0  0
 8VS  CONST_20  CE2  CD2  CG   CB   180.00   0.0  0
 8VS  CONST_21  CBB  CZ   CE1  CD1  180.00   0.0  0
 8VS  CONST_22  CBB  CZ   CE2  CD2  180.00   0.0  0
 8VS  CONST_23  CAG  CAE  CAF  CAA  180.00   0.0  0
 8VS  CONST_24  CAG  CAE  CAD  CAC  180.00   0.0  0
 8VS  CONST_25  CBM  CBL  CBK  CBJ  180.00   0.0  0
 8VS  CONST_26  CBO  CBP  CBK  CBJ  180.00   0.0  0
 8VS  CONST_27  BR1  CBO  CBP  CBK  180.00   0.0  0
 8VS  CONST_28  BR1  CBO  CBN  CBM  180.00   0.0  0
 8VS  CONST_29  H7   CE1  CD1  CG   180.00   0.0  0
 8VS  CONST_30  H8   CE2  CD2  CG   180.00   0.0  0
 8VS  CONST_31  H6   CD2  CG   CD1  180.00   0.0  0
 8VS  CONST_32  H5   CD1  CG   CD2  180.00   0.0  0
 8VS  CONST_33  H11  CAC  CAB  CAA  180.00   0.0  0
 8VS  CONST_34  H13  CAF  CAA  CAB  180.00   0.0  0
 8VS  CONST_35  H12  CAD  CAC  CAB  180.00   0.0  0
 8VS  CONST_36  H9   CAA  CAB  CAC  180.00   0.0  0
 8VS  CONST_37  H10  CAB  CAC  CAD  180.00   0.0  0
 8VS  CONST_38  H33  CBM  CBL  CBK  180.00   0.0  0
 8VS  CONST_39  H34  CBN  CBM  CBL  180.00   0.0  0
 8VS  CONST_40  H35  CBP  CBK  CBL  180.00   0.0  0
 8VS  CONST_41  H32  CBL  CBM  CBN  180.00   0.0  0
 8VS  CONST_42  H37  NBC  CBB  CZ     0.00   0.0  0
 8VS  CONST_43  H38  NBC  CBB  CZ   180.00   0.0  0
 8VS  CONST_44  CBE  NAS  C    CA   180.00   0.0  0
 8VS  CONST_45  OAQ  CAI  N    CA     0.00   0.0  0
 8VS  CONST_46  CAG  CAI  N    CA   180.00   0.0  0
 8VS  CONST_47  CBE  NAS  C    O      0.00   0.0  0
 8VS  CONST_48  CBH  NBG  CBF  CBE  180.00   0.0  0
 8VS  CONST_49  OBI  CBF  NBG  CBH    0.00   0.0  0
 8VS  CONST_50  H36  NAS  C    CA     0.00   0.0  0
 8VS  CONST_51  H1   N    CAI  CAG    0.00   0.0  0
 8VS  CONST_52  H39  NBG  CBF  CBE    0.00   0.0  0
 8VS  Var_01    CAL  CAM  CAN  CAH   56.18  30.0  1
 8VS  Var_02    CAL  CAK  CAJ  CAH  -55.39  30.0  1
 8VS  Var_03    CAM  CAL  CAK  CAJ   54.58  30.0  1
 8VS  Var_04    CAN  CAM  CAL  CAK  -54.97  30.0  1
 8VS  Var_05    CD1  CG   CB   CA   -89.28  30.0  2
 8VS  Var_06    NBC  CBB  CZ   CE1  161.16  30.0  2
 8VS  Var_07    CBL  CBK  CBJ  CBE  -73.59  30.0  2
 8VS  Var_08    H27  CBH  NBG  CBF  177.59  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
 8VS  chir_01  CA   C    CB   N    positiv
 8VS  chir_02  CAG  CAI  CAE  CAH  negativ
 8VS  chir_03  CAH  CAJ  CAN  CAG  negativ
 8VS  chir_04  CBE  CBJ  CBF  NAS  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
 8VS  plan-1  CB   0.020
 8VS  plan-1  CG   0.020
 8VS  plan-1  CD1  0.020
 8VS  plan-1  CD2  0.020
 8VS  plan-1  CE1  0.020
 8VS  plan-1  CE2  0.020
 8VS  plan-1  CZ   0.020
 8VS  plan-1  CBB  0.020
 8VS  plan-1  H5   0.020
 8VS  plan-1  H6   0.020
 8VS  plan-1  H7   0.020
 8VS  plan-1  H8   0.020
 8VS  plan-2  CAA  0.020
 8VS  plan-2  CAB  0.020
 8VS  plan-2  CAC  0.020
 8VS  plan-2  CAD  0.020
 8VS  plan-2  CAE  0.020
 8VS  plan-2  CAF  0.020
 8VS  plan-2  CAG  0.020
 8VS  plan-2  H10  0.020
 8VS  plan-2  H11  0.020
 8VS  plan-2  H12  0.020
 8VS  plan-2  H13  0.020
 8VS  plan-2  H9   0.020
 8VS  plan-3  CBJ  0.020
 8VS  plan-3  CBK  0.020
 8VS  plan-3  CBL  0.020
 8VS  plan-3  CBM  0.020
 8VS  plan-3  CBN  0.020
 8VS  plan-3  CBO  0.020
 8VS  plan-3  CBP  0.020
 8VS  plan-3  BR1  0.020
 8VS  plan-3  H32  0.020
 8VS  plan-3  H33  0.020
 8VS  plan-3  H34  0.020
 8VS  plan-3  H35  0.020
 8VS  plan-4  N    0.020
 8VS  plan-4  CA   0.020
 8VS  plan-4  CAG  0.020
 8VS  plan-4  CAI  0.020
 8VS  plan-4  OAQ  0.020
 8VS  plan-4  H1   0.020
 8VS  plan-5  CZ   0.020
 8VS  plan-5  CBB  0.020
 8VS  plan-5  NBC  0.020
 8VS  plan-5  OBD  0.020
 8VS  plan-5  H37  0.020
 8VS  plan-5  H38  0.020
 8VS  plan-6  CBE  0.020
 8VS  plan-6  CBF  0.020
 8VS  plan-6  NBG  0.020
 8VS  plan-6  OBI  0.020
 8VS  plan-6  H39  0.020
 8VS  plan-6  CBH  0.020
 8VS  plan-7  CA   0.020
 8VS  plan-7  C    0.020
 8VS  plan-7  O    0.020
 8VS  plan-7  CBE  0.020
 8VS  plan-7  NAS  0.020
 8VS  plan-7  H36  0.020

