# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:45:17 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
#
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
 6VU  6VU  1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide  ligand  77  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6VU
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
 6VU  C4   C  CH2   0  -0.472  -2.8857   3.5853   1.5332
 6VU  C5   C  CH2   0  -0.441  -3.1503   2.6861   0.3322
 6VU  C6   C  CH2   0  -0.322  -3.2251   1.2240   0.7465
 6VU  C8   C  CR5   0   0.317  -2.4693  -0.3804  -1.0386
 6VU  C10  C  CR56  0   0.138  -4.2799  -0.8280  -2.0472
 6VU  C13  C  CR16  0  -0.274  -6.8837   0.0098  -1.6347
 6VU  C15  C  CR56  0   0.343  -4.6076   0.0625  -1.0128
 6VU  C20  C  CH1   0  -0.235  -1.2507  -3.5486  -0.3534
 6VU  C21  C  CH3   0  -0.673   0.1162  -4.1411  -0.6732
 6VU  C22  C  CH3   0  -0.662  -2.1355  -4.5739   0.3492
 6VU  C28  C  CH1   0  -0.433   3.4036  -0.8338  -0.2413
 6VU  C1   C  CH3   0  -0.397  -2.5173   7.2050   1.9661
 6VU  C3   C  CH2   0  -0.117  -2.8409   5.0459   1.1310
 6VU  N7   N  NR5   0  -0.528  -3.4206   0.3307  -0.3782
 6VU  N9   N  N     0  -0.457  -2.9288  -1.0839  -2.0332
 6VU  C11  C  CR16  0  -0.332  -5.2773  -1.3090  -2.8950
 6VU  C12  C  CR16  0  -0.273  -6.5732  -0.8794  -2.6758
 6VU  C14  C  CR16  0  -0.308  -5.9087   0.4971  -0.7824
 6VU  O17  O  O     0  -0.470  -0.4875   0.8352  -1.0991
 6VU  N18  N  NT    0  -0.459  -0.4060  -1.1848  -0.0390
 6VU  C19  C  CH2   0  -0.321  -1.1695  -2.2996   0.5233
 6VU  C23  C  CH1   0  -0.105   1.0041  -1.0810   0.3577
 6VU  C25  C  CH2   0  -0.277   1.1980  -0.0576   1.4777
 6VU  N26  N  NH1   0  -0.599   2.5731  -0.1300   1.9334
 6VU  C27  C  CH2   0  -0.275   3.5138   0.2039   0.8829
 6VU  C30  C  CH2   0  -0.424   1.9779  -0.8277  -0.7919
 6VU  C31  C  C     0   0.596   4.4127  -0.5283  -1.3376
 6VU  O32  O  O     0  -0.497   4.0707   0.0589  -2.3563
 6VU  N33  N  NT    0  -0.474   5.6972  -0.8973  -1.1308
 6VU  C34  C  CH2   0  -0.327   6.7229  -0.6114  -2.1204
 6VU  C35  C  CH2   0  -0.183   7.8884   0.1011  -1.4589
 6VU  O36  O  O2    0  -0.482   8.4073  -0.6459  -0.3804
 6VU  C37  C  CH2   0  -0.176   7.4174  -0.8939   0.5904
 6VU  C38  C  CH2   0  -0.339   6.2234  -1.6323   0.0066
 6VU  H1   H  HCH2  0   0.232  -3.6653   3.4376   2.2863
 6VU  H2   H  HCH2  0   0.230  -1.9342   3.3071   1.9964
 6VU  H3   H  HCH2  0   0.239  -4.0878   2.9759  -0.1505
 6VU  H4   H  HCH2  0   0.241  -2.3579   2.8069  -0.4098
 6VU  H5   H  HCH2  0   0.263  -2.3117   0.9229   1.2613
 6VU  H6   H  HCH2  0   0.275  -4.0405   1.0622   1.4533
 6VU  H7   H  HCR6  0   0.258  -7.9101   0.3236  -1.4974
 6VU  H8   H  HCH1  0   0.238  -1.7332  -3.2622  -1.2922
 6VU  H9   H  HCH3  0   0.218   0.6555  -4.4152   0.2371
 6VU  H10  H  HCH3  0   0.238   0.0065  -5.0456  -1.2734
 6VU  H11  H  HCH3  0   0.236   0.7410  -3.4534  -1.2435
 6VU  H12  H  HCH3  0   0.229  -3.1312  -4.1746   0.5509
 6VU  H13  H  HCH3  0   0.234  -2.2541  -5.4693  -0.2616
 6VU  H14  H  HCH3  0   0.219  -1.6992  -4.8793   1.3032
 6VU  H15  H  HCH1  0   0.265   3.6041  -1.8209   0.1864
 6VU  H16  H  HCH3  0   0.202  -1.7446   7.4385   1.2232
 6VU  H17  H  HCH3  0   0.203  -3.4741   7.5786   1.5816
 6VU  H18  H  HCH3  0   0.233  -2.2831   7.7425   2.8846
 6VU  H19  H  HCH2  0   0.195  -2.0715   5.1972   0.3591
 6VU  H20  H  HCH2  0   0.195  -3.8010   5.3374   0.6797
 6VU  H21  H  HCR6  0   0.257  -5.0416  -1.9946  -3.6988
 6VU  H22  H  HCR6  0   0.255  -7.3677  -1.2321  -3.3204
 6VU  H23  H  HCR6  0   0.270  -6.1549   1.1834   0.0178
 6VU  H24  H  HCH2  0   0.266  -2.1797  -1.9615   0.7623
 6VU  H25  H  HCH2  0   0.264  -0.7131  -2.5525   1.4841
 6VU  H26  H  HCH1  0   0.260   1.2554  -2.0572   0.7784
 6VU  H27  H  HCH2  0   0.209   0.9221   0.9424   1.1142
 6VU  H28  H  HCH2  0   0.242   0.5377  -0.3017   2.3132
 6VU  H29  H  HNH1  0   0.362   2.7036   0.4972   2.7159
 6VU  H31  H  HCH2  0   0.247   4.5180   0.2161   1.3117
 6VU  H32  H  HCH2  0   0.208   3.3387   1.2030   0.4505
 6VU  H33  H  HCH2  0   0.249   1.7753   0.1333  -1.2578
 6VU  H34  H  HCH2  0   0.252   1.8574  -1.5974  -1.5580
 6VU  H35  H  HCH2  0   0.246   7.0642  -1.5519  -2.5673
 6VU  H36  H  HCH2  0   0.270   6.3128   0.0064  -2.9147
 6VU  H37  H  HCH2  0   0.244   8.6958   0.2396  -2.1791
 6VU  H38  H  HCH2  0   0.209   7.5605   1.0935  -1.1188
 6VU  H39  H  HCH2  0   0.247   7.8712  -1.4979   1.3772
 6VU  H40  H  HCH2  0   0.207   7.0744   0.0491   1.0406
 6VU  H41  H  HCH2  0   0.271   5.4778  -1.7581   0.7865
 6VU  H42  H  HCH2  0   0.258   6.5267  -2.6323  -0.3210
 6VU  C16  C  C     0   0.493  -1.0122  -0.2011  -0.7183
 6VU  O2   O  O2    0  -0.487  -2.5666   5.8338   2.2629

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
 6VU  C12  C11  aromatic  1.383  0.020  1.383
 6VU  C12  C13  aromatic  1.404  0.020  1.404
 6VU  C11  C10  aromatic  1.395  0.020  1.395
 6VU  C13  C14  aromatic  1.384  0.020  1.384
 6VU  C22  C20  single    1.526  0.020  1.526
 6VU  C10  N9   aromatic  1.375  0.020  1.375
 6VU  C10  C15  aromatic  1.404  0.020  1.404
 6VU  C14  C15  aromatic  1.391  0.020  1.391
 6VU  N9   C8   aromatic  1.302  0.020  1.302
 6VU  C15  N7   aromatic  1.372  0.020  1.372
 6VU  C20  C19  single    1.528  0.020  1.528
 6VU  C20  C21  single    1.524  0.020  1.524
 6VU  C19  N18  single    1.464  0.020  1.464
 6VU  C8   N7   aromatic  1.359  0.020  1.359
 6VU  C8   C16  single    1.503  0.020  1.503
 6VU  N7   C6   single    1.450  0.020  1.450
 6VU  N18  C16  single    1.340  0.020  1.340
 6VU  N18  C23  single    1.468  0.020  1.468
 6VU  C16  O17  double    1.222  0.020  1.222
 6VU  O32  C31  double    1.225  0.020  1.225
 6VU  C5   C6   single    1.521  0.020  1.521
 6VU  C5   C4   single    1.523  0.020  1.523
 6VU  C30  C23  single    1.528  0.020  1.528
 6VU  C30  C28  single    1.528  0.020  1.528
 6VU  C23  C25  single    1.529  0.020  1.529
 6VU  C31  C28  single    1.521  0.020  1.521
 6VU  C31  N33  single    1.352  0.020  1.352
 6VU  C25  N26  single    1.451  0.020  1.451
 6VU  C4   C3   single    1.516  0.020  1.516
 6VU  C38  N33  single    1.453  0.020  1.453
 6VU  C38  C37  single    1.520  0.020  1.520
 6VU  C28  C27  single    1.534  0.020  1.534
 6VU  C3   O2   single    1.406  0.020  1.406
 6VU  C27  N26  single    1.449  0.020  1.449
 6VU  N33  C34  single    1.454  0.020  1.454
 6VU  C37  O36  single    1.408  0.020  1.408
 6VU  O2   C1   single    1.404  0.020  1.404
 6VU  O36  C35  single    1.411  0.020  1.411
 6VU  C34  C35  single    1.518  0.020  1.518
 6VU  C4   H1   single    0.970  0.020  1.090
 6VU  C4   H2   single    0.970  0.020  1.090
 6VU  C5   H3   single    0.970  0.020  1.090
 6VU  C5   H4   single    0.970  0.020  1.090
 6VU  C6   H5   single    0.970  0.020  1.090
 6VU  C6   H6   single    0.970  0.020  1.090
 6VU  C13  H7   single    0.930  0.020  1.080
 6VU  C20  H8   single    0.970  0.020  1.090
 6VU  C21  H9   single    0.970  0.020  1.090
 6VU  C21  H10  single    0.970  0.020  1.090
 6VU  C21  H11  single    0.970  0.020  1.090
 6VU  C22  H12  single    0.970  0.020  1.090
 6VU  C22  H13  single    0.970  0.020  1.090
 6VU  C22  H14  single    0.970  0.020  1.090
 6VU  C28  H15  single    0.970  0.020  1.090
 6VU  C1   H16  single    0.970  0.020  1.090
 6VU  C1   H17  single    0.970  0.020  1.090
 6VU  C1   H18  single    0.970  0.020  1.090
 6VU  C3   H19  single    0.970  0.020  1.090
 6VU  C3   H20  single    0.970  0.020  1.090
 6VU  C11  H21  single    0.930  0.020  1.080
 6VU  C12  H22  single    0.930  0.020  1.080
 6VU  C14  H23  single    0.930  0.020  1.080
 6VU  C19  H24  single    0.970  0.020  1.090
 6VU  C19  H25  single    0.970  0.020  1.090
 6VU  C23  H26  single    0.970  0.020  1.090
 6VU  C25  H27  single    0.970  0.020  1.090
 6VU  C25  H28  single    0.970  0.020  1.090
 6VU  N26  H29  single    0.890  0.020  1.040
 6VU  C27  H31  single    0.970  0.020  1.090
 6VU  C27  H32  single    0.970  0.020  1.090
 6VU  C30  H33  single    0.970  0.020  1.090
 6VU  C30  H34  single    0.970  0.020  1.090
 6VU  C34  H35  single    0.970  0.020  1.090
 6VU  C34  H36  single    0.970  0.020  1.090
 6VU  C35  H37  single    0.970  0.020  1.090
 6VU  C35  H38  single    0.970  0.020  1.090
 6VU  C37  H39  single    0.970  0.020  1.090
 6VU  C37  H40  single    0.970  0.020  1.090
 6VU  C38  H41  single    0.970  0.020  1.090
 6VU  C38  H42  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
 6VU  H2   C4   H1   107.10  3.000
 6VU  H2   C4   C3   109.37  3.000
 6VU  H1   C4   C3   109.50  3.000
 6VU  H2   C4   C5   109.55  3.000
 6VU  H1   C4   C5   109.83  3.000
 6VU  C3   C4   C5   111.39  3.000
 6VU  H4   C5   H3   107.02  3.000
 6VU  H4   C5   C6   109.08  3.000
 6VU  H3   C5   C6   109.44  3.000
 6VU  H4   C5   C4   110.14  3.000
 6VU  H3   C5   C4   109.90  3.000
 6VU  C6   C5   C4   111.17  3.000
 6VU  H6   C6   H5   106.20  3.000
 6VU  H6   C6   N7   108.08  3.000
 6VU  H5   C6   N7   108.00  3.000
 6VU  H6   C6   C5   110.83  3.000
 6VU  H5   C6   C5   110.65  3.000
 6VU  N7   C6   C5   112.81  3.000
 6VU  C16  C8   N9   124.71  3.000
 6VU  C16  C8   N7   120.85  3.000
 6VU  N9   C8   N7   114.01  3.000
 6VU  C11  C10  N9   130.14  3.000
 6VU  N9   C10  C15  109.87  3.000
 6VU  C11  C10  C15  119.99  3.000
 6VU  H7   C13  C14  119.22  3.000
 6VU  H7   C13  C12  119.18  3.000
 6VU  C14  C13  C12  121.60  3.000
 6VU  C14  C15  N7   132.17  3.000
 6VU  N7   C15  C10  105.24  3.000
 6VU  C14  C15  C10  122.59  3.000
 6VU  H8   C20  C19  107.57  3.000
 6VU  H8   C20  C22  108.39  3.000
 6VU  C19  C20  C22  108.42  3.000
 6VU  H8   C20  C21  108.50  3.000
 6VU  C19  C20  C21  112.99  3.000
 6VU  C22  C20  C21  110.83  3.000
 6VU  H11  C21  H10  107.03  3.000
 6VU  H11  C21  H9   108.12  3.000
 6VU  H10  C21  H9   107.45  3.000
 6VU  H11  C21  C20  112.25  3.000
 6VU  H10  C21  C20  110.34  3.000
 6VU  H9   C21  C20  111.43  3.000
 6VU  H14  C22  H13  107.64  3.000
 6VU  H14  C22  H12  107.76  3.000
 6VU  H13  C22  H12  107.74  3.000
 6VU  H14  C22  C20  111.00  3.000
 6VU  H13  C22  C20  110.92  3.000
 6VU  H12  C22  C20  111.61  3.000
 6VU  H15  C28  C31  109.96  3.000
 6VU  H15  C28  C30  108.39  3.000
 6VU  C31  C28  C30  111.00  3.000
 6VU  H15  C28  C27  108.10  3.000
 6VU  C31  C28  C27  110.16  3.000
 6VU  C30  C28  C27  109.17  3.000
 6VU  H18  C1   H17  108.36  3.000
 6VU  H18  C1   H16  108.33  3.000
 6VU  H17  C1   H16  107.73  3.000
 6VU  H18  C1   O2   108.13  3.000
 6VU  H17  C1   O2   112.10  3.000
 6VU  H16  C1   O2   112.08  3.000
 6VU  H20  C3   H19  106.62  3.000
 6VU  H20  C3   O2   110.61  3.000
 6VU  H19  C3   O2   110.56  3.000
 6VU  H20  C3   C4   109.78  3.000
 6VU  H19  C3   C4   109.84  3.000
 6VU  O2   C3   C4   109.40  3.000
 6VU  C15  N7   C8   106.17  3.000
 6VU  C8   N7   C6   127.23  3.000
 6VU  C15  N7   C6   126.58  3.000
 6VU  C10  N9   C8   104.71  3.000
 6VU  H21  C11  C12  121.24  3.000
 6VU  H21  C11  C10  120.94  3.000
 6VU  C12  C11  C10  117.82  3.000
 6VU  H22  C12  C11  119.50  3.000
 6VU  H22  C12  C13  119.06  3.000
 6VU  C11  C12  C13  121.44  3.000
 6VU  H23  C14  C15  122.22  3.000
 6VU  H23  C14  C13  121.22  3.000
 6VU  C15  C14  C13  116.56  3.000
 6VU  C23  N18  C19  116.80  3.000
 6VU  C23  N18  C16  121.29  3.000
 6VU  C19  N18  C16  121.18  3.000
 6VU  H25  C19  H24  105.40  3.000
 6VU  H25  C19  N18  107.22  3.000
 6VU  H24  C19  N18  109.33  3.000
 6VU  H25  C19  C20  109.71  3.000
 6VU  H24  C19  C20  109.24  3.000
 6VU  N18  C19  C20  115.46  3.000
 6VU  H26  C23  C30  106.94  3.000
 6VU  H26  C23  C25  106.67  3.000
 6VU  C30  C23  C25  111.05  3.000
 6VU  H26  C23  N18  105.18  3.000
 6VU  C25  C23  N18  111.52  3.000
 6VU  C30  C23  N18  114.86  3.000
 6VU  H28  C25  H27  107.73  3.000
 6VU  H28  C25  N26  108.76  3.000
 6VU  H27  C25  N26  112.78  3.000
 6VU  H28  C25  C23  109.50  3.000
 6VU  H27  C25  C23  109.56  3.000
 6VU  N26  C25  C23  108.48  3.000
 6VU  H29  N26  C27  109.53  3.000
 6VU  H29  N26  C25  109.54  3.000
 6VU  C27  N26  C25  112.10  3.000
 6VU  H32  C27  H31  106.86  3.000
 6VU  H32  C27  N26  112.95  3.000
 6VU  H31  C27  N26  108.35  3.000
 6VU  H32  C27  C28  108.32  3.000
 6VU  H31  C27  C28  111.19  3.000
 6VU  N26  C27  C28  109.19  3.000
 6VU  H34  C30  H33  107.56  3.000
 6VU  H34  C30  C23  109.91  3.000
 6VU  H33  C30  C23  110.51  3.000
 6VU  H34  C30  C28  110.65  3.000
 6VU  H33  C30  C28  109.38  3.000
 6VU  C23  C30  C28  108.83  3.000
 6VU  N33  C31  O32  121.56  3.000
 6VU  N33  C31  C28  117.72  3.000
 6VU  O32  C31  C28  120.70  3.000
 6VU  C38  N33  C34  112.14  3.000
 6VU  C34  N33  C31  120.83  3.000
 6VU  C38  N33  C31  127.00  3.000
 6VU  H36  C34  H35  107.90  3.000
 6VU  H36  C34  C35  109.97  3.000
 6VU  H35  C34  C35  109.96  3.000
 6VU  H36  C34  N33  110.07  3.000
 6VU  H35  C34  N33  109.19  3.000
 6VU  C35  C34  N33  109.72  3.000
 6VU  H38  C35  H37  108.09  3.000
 6VU  H38  C35  O36  110.56  3.000
 6VU  H37  C35  O36  107.44  3.000
 6VU  H38  C35  C34  109.25  3.000
 6VU  H37  C35  C34  109.89  3.000
 6VU  O36  C35  C34  111.53  3.000
 6VU  C37  O36  C35  111.20  3.000
 6VU  H40  C37  H39  108.01  3.000
 6VU  H40  C37  C38  109.19  3.000
 6VU  H39  C37  C38  109.56  3.000
 6VU  H40  C37  O36  110.51  3.000
 6VU  H39  C37  O36  107.60  3.000
 6VU  C38  C37  O36  111.88  3.000
 6VU  H42  C38  H41  107.41  3.000
 6VU  H42  C38  C37  109.93  3.000
 6VU  H41  C38  C37  108.63  3.000
 6VU  H42  C38  N33  109.15  3.000
 6VU  H41  C38  N33  111.84  3.000
 6VU  C37  C38  N33  109.84  3.000
 6VU  N18  C16  O17  125.87  3.000
 6VU  O17  C16  C8   116.80  3.000
 6VU  N18  C16  C8   117.32  3.000
 6VU  C3   O2   C1   112.58  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
 6VU  CONST_01  C11  C10  N9   C8    180.00   0.0  0
 6VU  CONST_02  C15  C10  N9   C8      0.00   0.0  0
 6VU  CONST_03  C10  C15  N7   C8      0.00   0.0  0
 6VU  CONST_04  C14  C15  N7   C8    180.00   0.0  0
 6VU  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 6VU  CONST_06  N7   C8   N9   C10     0.00   0.0  0
 6VU  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 6VU  CONST_08  N7   C15  C14  C13   180.00   0.0  0
 6VU  CONST_09  C12  C11  C10  C15     0.00   0.0  0
 6VU  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 6VU  CONST_11  N9   C8   N7   C15     0.00   0.0  0
 6VU  CONST_12  C11  C10  C15  N7    180.00   0.0  0
 6VU  CONST_13  N9   C10  C15  N7      0.00   0.0  0
 6VU  CONST_14  C12  C11  C10  N9    180.00   0.0  0
 6VU  CONST_15  C14  C15  C10  N9    180.00   0.0  0
 6VU  CONST_16  C14  C13  C12  C11     0.00   0.0  0
 6VU  CONST_17  C14  C15  C10  C11     0.00   0.0  0
 6VU  CONST_18  C10  C15  N7   C6    180.00   0.0  0
 6VU  CONST_19  C14  C15  N7   C6      0.00   0.0  0
 6VU  CONST_20  N9   C8   N7   C6    180.00   0.0  0
 6VU  CONST_21  C16  C8   N9   C10   180.00   0.0  0
 6VU  CONST_22  C16  C8   N7   C15   180.00   0.0  0
 6VU  CONST_23  C38  N33  C31  C28     0.00   0.0  0
 6VU  CONST_24  C34  N33  C31  C28   180.00   0.0  0
 6VU  CONST_25  H22  C12  C11  C10   180.00   0.0  0
 6VU  CONST_26  H23  C14  C15  C10   180.00   0.0  0
 6VU  CONST_27  H21  C11  C12  C13   180.00   0.0  0
 6VU  CONST_28  H7   C13  C14  C15   180.00   0.0  0
 6VU  CONST_29  C23  N18  C16  C8    180.00   0.0  0
 6VU  CONST_30  C38  N33  C31  O32   180.00   0.0  0
 6VU  CONST_31  C34  N33  C31  O32     0.00   0.0  0
 6VU  CONST_32  C19  N18  C16  C8      0.00   0.0  0
 6VU  CONST_33  C23  N18  C16  O17     0.00   0.0  0
 6VU  CONST_34  C19  N18  C16  O17   180.00   0.0  0
 6VU  Var_01    C25  N26  C27  C28   -63.66  30.0  1
 6VU  Var_02    C27  N26  C25  C23    61.93  30.0  1
 6VU  Var_03    O36  C37  C38  N33   -55.00  30.0  1
 6VU  Var_04    O36  C35  C34  N33    56.06  30.0  1
 6VU  Var_05    C37  C38  N33  C34    53.68  30.0  1
 6VU  Var_06    C38  C37  O36  C35    57.88  30.0  1
 6VU  Var_07    C38  N33  C34  C35   -54.28  30.0  1
 6VU  Var_08    C15  N7   C6   C5    -80.16  30.0  2
 6VU  Var_09    N18  C16  C8   N7    106.68  30.0  2
 6VU  Var_10    N7   C6   C5   C4   -177.59  30.0  3
 6VU  Var_11    C23  N18  C19  C20   -94.98  30.0  3
 6VU  Var_12    O2   C3   C4   C5   -178.75  30.0  3
 6VU  Var_13    C3   C4   C5   C6   -178.74  30.0  3
 6VU  Var_14    N18  C19  C20  C21    59.62  30.0  3
 6VU  Var_15    H12  C22  C20  C21  -177.86  30.0  3
 6VU  Var_16    H9   C21  C20  C22   -62.94  30.0  3
 6VU  Var_17    H16  C1   O2   C3    -59.61  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
 6VU  chir_01  C28  C30  C31  C27  negativ
 6VU  chir_02  C23  N18  C30  C25  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
 6VU  plan-1  C28  0.020
 6VU  plan-1  C31  0.020
 6VU  plan-1  O32  0.020
 6VU  plan-1  N33  0.020
 6VU  plan-1  C34  0.020
 6VU  plan-1  C38  0.020
 6VU  plan-2  C6   0.020
 6VU  plan-2  C8   0.020
 6VU  plan-2  C10  0.020
 6VU  plan-2  C13  0.020
 6VU  plan-2  C15  0.020
 6VU  plan-2  N7   0.020
 6VU  plan-2  N9   0.020
 6VU  plan-2  C11  0.020
 6VU  plan-2  C12  0.020
 6VU  plan-2  C14  0.020
 6VU  plan-2  H7   0.020
 6VU  plan-2  H21  0.020
 6VU  plan-2  H22  0.020
 6VU  plan-2  H23  0.020
 6VU  plan-2  C16  0.020
 6VU  plan-3  C8   0.020
 6VU  plan-3  O17  0.020
 6VU  plan-3  N18  0.020
 6VU  plan-3  C19  0.020
 6VU  plan-3  C23  0.020
 6VU  plan-3  C16  0.020

