# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 16:59:00 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=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
 VHM  VHM  N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide  ligand  83  39  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VHM
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
 VHM  C1   C  CR16  0  -0.263  44.0379   9.3085  -19.3483
 VHM  C10  C  CH2   0  -0.465  43.7105   2.0655  -17.3310
 VHM  C11  C  CH1   0  -0.145  42.8815   5.0983  -13.7507
 VHM  C12  C  C     0   0.563  42.1224   3.7844  -13.9439
 VHM  C13  C  CH2   0  -0.422  43.4726   2.2327  -18.8393
 VHM  C14  C  CH1   0  -0.202  42.3022   1.4161  -14.5012
 VHM  C15  C  C     0   0.571  42.0665   0.7802  -13.1296
 VHM  C16  C  CH2   0  -0.444  43.5857   0.9086  -19.6096
 VHM  C17  C  CH1   0  -0.140  40.3554  -0.2875  -11.6955
 VHM  C18  C  CH2   0  -0.446  44.5256  -0.0486  -18.8905
 VHM  C19  C  CH2   0  -0.423  39.3044   0.5949  -11.0205
 VHM  C2   C  CR16  0  -0.245  43.3515   9.9791  -18.3426
 VHM  C20  C  CH1   0  -0.435  39.8393   1.9693  -10.6556
 VHM  C21  C  CH2   0  -0.472  40.9558   1.9897   -9.6112
 VHM  C22  C  CH2   0  -0.263  40.8079   3.3622   -8.9549
 VHM  C23  C  CH2   0  -0.421  43.9689  -0.4255  -17.5128
 VHM  C24  C  C     0   0.570  38.7868   2.8828  -10.0475
 VHM  C25  C  CH2   0  -0.128  39.8298  -1.6814  -12.0230
 VHM  C3   C  CR16  0  -0.283  42.2879   9.3642  -17.6983
 VHM  C30  C  CH1   0  -0.278  43.1242   5.3819  -12.2588
 VHM  C31  C  CH3   0  -0.652  43.9403   6.6594  -12.0806
 VHM  C32  C  CH3   0  -0.686  43.8235   4.2139  -11.5723
 VHM  C34  C  CH2   0  -0.456  43.2326   0.5191  -15.3210
 VHM  C4   C  CR6   0   0.071  41.9009   8.0718  -18.0468
 VHM  C5   C  CR16  0  -0.280  42.5973   7.4053  -19.0488
 VHM  C6   C  CR16  0  -0.243  43.6566   8.0217  -19.7028
 VHM  C7   C  CH2   0  -0.262  40.7481   7.4162  -17.3411
 VHM  C8   C  CH1   0  -0.227  43.1868   0.7192  -16.8367
 VHM  C9   C  C     0   0.762  41.8563   6.2041  -15.6483
 VHM  N10  N  NH1   0  -0.668  42.1284   6.1824  -14.3294
 VHM  N13  N  NH1   0  -0.620  42.8631   2.7349  -14.3231
 VHM  N16  N  NH1   0  -0.629  40.8229   0.3242  -12.9227
 VHM  N23  N  NH1   0  -0.628  39.3893   3.6140   -9.0950
 VHM  O26  O  O     0  -0.497  37.6134   2.9567  -10.3768
 VHM  O29  O  O     0  -0.492  42.3116   5.4223  -16.4559
 VHM  O33  O  O     0  -0.484  40.9180   3.7145  -13.7498
 VHM  O38  O  O     0  -0.489  42.9784   0.6903  -12.3214
 VHM  O8   O  O2    0  -0.482  41.0242   7.2055  -15.9538
 VHM  H1   H  HCR6  0   0.257  44.8648   9.7899  -19.8543
 VHM  H3   H  HCH2  0   0.256  43.2367   2.8981  -16.8126
 VHM  H4   H  HCH1  0   0.264  43.8560   5.0343  -14.2472
 VHM  H5   H  HCH2  0   0.219  44.1894   2.9568  -19.2338
 VHM  H6   H  HCH2  0   0.218  42.4832   2.6667  -19.0039
 VHM  H7   H  HCH1  0   0.267  41.3526   1.5164  -15.0350
 VHM  H8   H  HCH2  0   0.227  43.9261   1.0928  -20.6309
 VHM  H9   H  HCH2  0   0.214  42.6020   0.4377  -19.7010
 VHM  H10  H  HCH1  0   0.265  41.2203  -0.3893  -11.0376
 VHM  H11  H  HCH2  0   0.228  44.6931  -0.9508  -19.4826
 VHM  H12  H  HCH2  0   0.215  45.5048   0.4281  -18.7806
 VHM  H13  H  HCH2  0   0.234  38.4424   0.6987  -11.6875
 VHM  H14  H  HCH2  0   0.245  38.9459   0.0905  -10.1204
 VHM  H15  H  HCR6  0   0.257  43.6416  10.9840  -18.0646
 VHM  H16  H  HCH1  0   0.294  40.1821   2.4791  -11.5667
 VHM  H17  H  HCH2  0   0.245  40.7809   1.2059   -8.8692
 VHM  H18  H  HCH2  0   0.257  41.9473   1.8334  -10.0306
 VHM  H19  H  HCH2  0   0.252  41.1071   3.3652   -7.9074
 VHM  H20  H  HCH2  0   0.232  41.3991   4.1234   -9.4752
 VHM  H21  H  HCH2  0   0.223  43.3128  -1.2960  -17.5990
 VHM  H22  H  HCH2  0   0.218  44.7972  -0.7367  -16.8680
 VHM  H23  H  HCH2  0   0.193  38.9926  -1.5903  -12.7291
 VHM  H24  H  HCH2  0   0.211  40.6239  -2.2395  -12.5348
 VHM  H25  H  HCR6  0   0.255  41.7513   9.8988  -16.9231
 VHM  H26  H  HCH1  0   0.240  42.1445   5.5197  -11.7851
 VHM  H27  H  HCH3  0   0.238  44.0667   6.8790  -11.0202
 VHM  H28  H  HCH3  0   0.223  44.9351   6.5451  -12.5170
 VHM  H29  H  HCH3  0   0.234  43.4722   7.5291  -12.5406
 VHM  H30  H  HCH3  0   0.240  44.0640   4.4790  -10.5425
 VHM  H31  H  HCH3  0   0.250  43.2115   3.3137  -11.5407
 VHM  H32  H  HCH3  0   0.227  44.7603   3.9608  -12.0735
 VHM  H33  H  HCH2  0   0.256  42.9532  -0.5198  -15.1196
 VHM  H34  H  HCH2  0   0.237  44.2604   0.6278  -14.9578
 VHM  H35  H  HCR6  0   0.248  42.3105   6.3965  -19.3182
 VHM  H36  H  HCR6  0   0.256  44.1876   7.4930  -20.4837
 VHM  H37  H  HCH2  0   0.264  39.8749   8.0680  -17.3446
 VHM  H38  H  HCH2  0   0.255  40.4713   6.4804  -17.8282
 VHM  H39  H  HCH1  0   0.222  42.1346   0.6435  -17.1410
 VHM  H40  H  HNH1  0   0.403  41.5886   6.7723  -13.7151
 VHM  H41  H  HNH1  0   0.400  43.8584   2.8472  -14.4310
 VHM  H42  H  HNH1  0   0.398  40.1309   0.5100  -13.6328
 VHM  H43  H  HNH1  0   0.396  38.9225   4.3788   -8.6325
 VHM  H44  H  HOH1  0   0.459  39.0508  -3.1630  -11.0507
 VHM  O27  O  OH1   0  -0.667  39.4369  -2.3114  -10.8283
 VHM  H2   H  HCH2  0   0.209  44.7804   2.1325  -17.1021

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
 VHM  C16  C18  single    1.522  0.020  1.522
 VHM  C16  C13  single    1.536  0.020  1.536
 VHM  C18  C23  single    1.533  0.020  1.533
 VHM  C13  C10  single    1.536  0.020  1.536
 VHM  C7   C4   single    1.502  0.020  1.502
 VHM  C7   O8   single    1.430  0.020  1.430
 VHM  C3   C2   aromatic  1.387  0.020  1.387
 VHM  C3   C4   aromatic  1.393  0.020  1.393
 VHM  C2   C1   aromatic  1.390  0.020  1.390
 VHM  C4   C5   aromatic  1.390  0.020  1.390
 VHM  C10  C8   single    1.527  0.020  1.527
 VHM  C23  C8   single    1.542  0.020  1.542
 VHM  C1   C6   aromatic  1.388  0.020  1.388
 VHM  C5   C6   aromatic  1.389  0.020  1.389
 VHM  O8   C9   single    1.337  0.020  1.337
 VHM  O29  C9   double    1.213  0.020  1.213
 VHM  C8   C34  single    1.529  0.020  1.529
 VHM  C9   N10  single    1.347  0.020  1.347
 VHM  C34  C14  single    1.530  0.020  1.530
 VHM  N10  C11  single    1.441  0.020  1.441
 VHM  N13  C14  single    1.444  0.020  1.444
 VHM  N13  C12  single    1.339  0.020  1.339
 VHM  C14  C15  single    1.530  0.020  1.530
 VHM  C12  C11  single    1.530  0.020  1.530
 VHM  C12  O33  double    1.222  0.020  1.222
 VHM  C11  C30  single    1.538  0.020  1.538
 VHM  C15  N16  single    1.341  0.020  1.341
 VHM  C15  O38  double    1.222  0.020  1.222
 VHM  C31  C30  single    1.526  0.020  1.526
 VHM  C30  C32  single    1.525  0.020  1.525
 VHM  N16  C17  single    1.449  0.020  1.449
 VHM  C25  C17  single    1.525  0.020  1.525
 VHM  C25  O27  single    1.407  0.020  1.407
 VHM  C17  C19  single    1.529  0.020  1.529
 VHM  C19  C20  single    1.519  0.020  1.519
 VHM  C20  C24  single    1.521  0.020  1.521
 VHM  C20  C21  single    1.529  0.020  1.529
 VHM  O26  C24  double    1.221  0.020  1.221
 VHM  C24  N23  single    1.343  0.020  1.343
 VHM  C21  C22  single    1.529  0.020  1.529
 VHM  N23  C22  single    1.448  0.020  1.448
 VHM  C1   H1   single    0.930  0.020  1.080
 VHM  C10  H2   single    0.970  0.020  1.090
 VHM  C10  H3   single    0.970  0.020  1.090
 VHM  C11  H4   single    0.970  0.020  1.090
 VHM  C13  H5   single    0.970  0.020  1.090
 VHM  C13  H6   single    0.970  0.020  1.090
 VHM  C14  H7   single    0.970  0.020  1.090
 VHM  C16  H8   single    0.970  0.020  1.090
 VHM  C16  H9   single    0.970  0.020  1.090
 VHM  C17  H10  single    0.970  0.020  1.090
 VHM  C18  H11  single    0.970  0.020  1.090
 VHM  C18  H12  single    0.970  0.020  1.090
 VHM  C19  H13  single    0.970  0.020  1.090
 VHM  C19  H14  single    0.970  0.020  1.090
 VHM  C2   H15  single    0.930  0.020  1.080
 VHM  C20  H16  single    0.970  0.020  1.090
 VHM  C21  H17  single    0.970  0.020  1.090
 VHM  C21  H18  single    0.970  0.020  1.090
 VHM  C22  H19  single    0.970  0.020  1.090
 VHM  C22  H20  single    0.970  0.020  1.090
 VHM  C23  H21  single    0.970  0.020  1.090
 VHM  C23  H22  single    0.970  0.020  1.090
 VHM  C25  H23  single    0.970  0.020  1.090
 VHM  C25  H24  single    0.970  0.020  1.090
 VHM  C3   H25  single    0.930  0.020  1.080
 VHM  C30  H26  single    0.970  0.020  1.090
 VHM  C31  H27  single    0.970  0.020  1.090
 VHM  C31  H28  single    0.970  0.020  1.090
 VHM  C31  H29  single    0.970  0.020  1.090
 VHM  C32  H30  single    0.970  0.020  1.090
 VHM  C32  H31  single    0.970  0.020  1.090
 VHM  C32  H32  single    0.970  0.020  1.090
 VHM  C34  H33  single    0.970  0.020  1.090
 VHM  C34  H34  single    0.970  0.020  1.090
 VHM  C5   H35  single    0.930  0.020  1.080
 VHM  C6   H36  single    0.930  0.020  1.080
 VHM  C7   H37  single    0.970  0.020  1.090
 VHM  C7   H38  single    0.970  0.020  1.090
 VHM  C8   H39  single    0.970  0.020  1.090
 VHM  N10  H40  single    0.860  0.020  1.020
 VHM  N13  H41  single    0.860  0.020  1.020
 VHM  N16  H42  single    0.860  0.020  1.020
 VHM  N23  H43  single    0.860  0.020  1.020
 VHM  O27  H44  single    0.850  0.020  0.980

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
 VHM  H1   C1   C6   120.18  3.000
 VHM  H1   C1   C2   120.06  3.000
 VHM  C6   C1   C2   119.75  3.000
 VHM  H3   C10  H2   106.17  3.000
 VHM  H3   C10  C8   111.76  3.000
 VHM  H2   C10  C8   108.73  3.000
 VHM  H3   C10  C13  108.47  3.000
 VHM  H2   C10  C13  110.46  3.000
 VHM  C8   C10  C13  111.15  3.000
 VHM  H4   C11  N10  109.07  3.000
 VHM  H4   C11  C30  108.06  3.000
 VHM  N10  C11  C30  109.47  3.000
 VHM  H4   C11  C12  109.51  3.000
 VHM  C30  C11  C12  111.05  3.000
 VHM  N10  C11  C12  109.64  3.000
 VHM  O33  C12  N13  123.04  3.000
 VHM  O33  C12  C11  121.21  3.000
 VHM  N13  C12  C11  115.75  3.000
 VHM  H6   C13  H5   106.04  3.000
 VHM  H6   C13  C16  109.48  3.000
 VHM  H5   C13  C16  109.99  3.000
 VHM  H6   C13  C10  109.35  3.000
 VHM  H5   C13  C10  108.97  3.000
 VHM  C16  C13  C10  112.78  3.000
 VHM  H7   C14  N13  108.27  3.000
 VHM  H7   C14  C34  108.67  3.000
 VHM  N13  C14  C34  111.42  3.000
 VHM  H7   C14  C15  109.99  3.000
 VHM  N13  C14  C15  109.19  3.000
 VHM  C34  C14  C15  109.28  3.000
 VHM  O38  C15  N16  124.42  3.000
 VHM  O38  C15  C14  120.57  3.000
 VHM  N16  C15  C14  115.00  3.000
 VHM  H9   C16  H8   105.94  3.000
 VHM  H9   C16  C18  108.90  3.000
 VHM  H8   C16  C18  110.82  3.000
 VHM  H9   C16  C13  110.28  3.000
 VHM  H8   C16  C13  110.27  3.000
 VHM  C18  C16  C13  110.53  3.000
 VHM  H10  C17  N16  107.12  3.000
 VHM  H10  C17  C25  108.49  3.000
 VHM  N16  C17  C25  108.37  3.000
 VHM  H10  C17  C19  109.41  3.000
 VHM  C25  C17  C19  112.66  3.000
 VHM  N16  C17  C19  110.61  3.000
 VHM  H12  C18  H11  106.08  3.000
 VHM  H12  C18  C23  109.98  3.000
 VHM  H11  C18  C23  109.87  3.000
 VHM  H12  C18  C16  109.02  3.000
 VHM  H11  C18  C16  110.98  3.000
 VHM  C23  C18  C16  110.79  3.000
 VHM  H14  C19  H13  106.70  3.000
 VHM  H14  C19  C20  109.60  3.000
 VHM  H13  C19  C20  109.74  3.000
 VHM  H14  C19  C17  108.83  3.000
 VHM  H13  C19  C17  109.08  3.000
 VHM  C20  C19  C17  112.70  3.000
 VHM  H15  C2   C3   119.85  3.000
 VHM  H15  C2   C1   120.09  3.000
 VHM  C3   C2   C1   120.06  3.000
 VHM  H16  C20  C24  105.60  3.000
 VHM  H16  C20  C21  109.41  3.000
 VHM  C24  C20  C21  102.96  3.000
 VHM  H16  C20  C19  109.29  3.000
 VHM  C21  C20  C19  115.67  3.000
 VHM  C24  C20  C19  113.32  3.000
 VHM  H18  C21  H17  107.72  3.000
 VHM  H18  C21  C22  112.50  3.000
 VHM  H17  C21  C22  109.69  3.000
 VHM  H18  C21  C20  113.59  3.000
 VHM  H17  C21  C20  109.70  3.000
 VHM  C22  C21  C20  103.57  3.000
 VHM  H20  C22  H19  107.86  3.000
 VHM  H20  C22  N23  111.23  3.000
 VHM  H19  C22  N23  111.20  3.000
 VHM  H20  C22  C21  111.59  3.000
 VHM  H19  C22  C21  112.88  3.000
 VHM  N23  C22  C21  102.09  3.000
 VHM  H22  C23  H21  105.90  3.000
 VHM  H22  C23  C8   109.66  3.000
 VHM  H21  C23  C8   108.73  3.000
 VHM  H22  C23  C18  108.93  3.000
 VHM  H21  C23  C18  110.04  3.000
 VHM  C8   C23  C18  113.31  3.000
 VHM  O26  C24  N23  126.11  3.000
 VHM  N23  C24  C20  107.47  3.000
 VHM  O26  C24  C20  126.42  3.000
 VHM  H24  C25  H23  107.09  3.000
 VHM  H24  C25  O27  111.75  3.000
 VHM  H23  C25  O27  111.72  3.000
 VHM  H24  C25  C17  108.39  3.000
 VHM  H23  C25  C17  108.95  3.000
 VHM  O27  C25  C17  108.85  3.000
 VHM  H25  C3   C4   119.93  3.000
 VHM  H25  C3   C2   119.55  3.000
 VHM  C4   C3   C2   120.52  3.000
 VHM  H26  C30  C32  108.15  3.000
 VHM  H26  C30  C31  108.79  3.000
 VHM  C32  C30  C31  110.08  3.000
 VHM  H26  C30  C11  107.52  3.000
 VHM  C32  C30  C11  111.59  3.000
 VHM  C31  C30  C11  110.61  3.000
 VHM  H29  C31  H28  107.82  3.000
 VHM  H29  C31  H27  107.44  3.000
 VHM  H28  C31  H27  107.70  3.000
 VHM  H29  C31  C30  112.90  3.000
 VHM  H28  C31  C30  110.66  3.000
 VHM  H27  C31  C30  110.13  3.000
 VHM  H32  C32  H31  107.69  3.000
 VHM  H32  C32  H30  107.49  3.000
 VHM  H31  C32  H30  107.31  3.000
 VHM  H32  C32  C30  111.37  3.000
 VHM  H31  C32  C30  112.87  3.000
 VHM  H30  C32  C30  109.89  3.000
 VHM  H34  C34  H33  105.82  3.000
 VHM  H34  C34  C8   110.10  3.000
 VHM  H33  C34  C8   107.39  3.000
 VHM  H34  C34  C14  109.55  3.000
 VHM  H33  C34  C14  107.61  3.000
 VHM  C8   C34  C14  115.84  3.000
 VHM  C7   C4   C5   120.91  3.000
 VHM  C5   C4   C3   119.06  3.000
 VHM  C7   C4   C3   120.03  3.000
 VHM  H35  C5   C6   119.88  3.000
 VHM  H35  C5   C4   119.55  3.000
 VHM  C6   C5   C4   120.56  3.000
 VHM  H36  C6   C5   119.81  3.000
 VHM  H36  C6   C1   120.15  3.000
 VHM  C5   C6   C1   120.04  3.000
 VHM  H38  C7   H37  107.97  3.000
 VHM  H38  C7   O8   110.84  3.000
 VHM  H37  C7   O8   104.24  3.000
 VHM  H38  C7   C4   111.06  3.000
 VHM  H37  C7   C4   110.63  3.000
 VHM  O8   C7   C4   111.83  3.000
 VHM  H39  C8   C34  107.12  3.000
 VHM  H39  C8   C23  108.25  3.000
 VHM  C34  C8   C23  108.79  3.000
 VHM  H39  C8   C10  107.44  3.000
 VHM  C34  C8   C10  115.21  3.000
 VHM  C23  C8   C10  109.79  3.000
 VHM  O8   C9   O29  124.35  3.000
 VHM  O29  C9   N10  124.46  3.000
 VHM  O8   C9   N10  111.19  3.000
 VHM  H40  N10  C9   118.62  3.000
 VHM  H40  N10  C11  118.37  3.000
 VHM  C9   N10  C11  120.72  3.000
 VHM  H41  N13  C14  118.18  3.000
 VHM  H41  N13  C12  119.30  3.000
 VHM  C14  N13  C12  122.39  3.000
 VHM  H42  N16  C17  116.92  3.000
 VHM  H42  N16  C15  117.71  3.000
 VHM  C17  N16  C15  125.01  3.000
 VHM  H43  N23  C24  122.04  3.000
 VHM  H43  N23  C22  122.76  3.000
 VHM  C24  N23  C22  114.42  3.000
 VHM  C9   O8   C7   116.87  3.000
 VHM  H44  O27  C25  108.20  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
 VHM  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 VHM  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 VHM  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 VHM  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 VHM  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 VHM  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 VHM  CONST_07  C22  N23  C24  C20    0.00   0.0  0
 VHM  CONST_08  C7   C4   C3   C2   180.00   0.0  0
 VHM  CONST_09  C7   C4   C5   C6   180.00   0.0  0
 VHM  CONST_10  O26  C24  N23  C22  180.00   0.0  0
 VHM  CONST_11  H25  C3   C2   C1   180.00   0.0  0
 VHM  CONST_12  H35  C5   C6   C1   180.00   0.0  0
 VHM  CONST_13  H36  C6   C1   C2   180.00   0.0  0
 VHM  CONST_14  H1   C1   C2   C3   180.00   0.0  0
 VHM  CONST_15  H15  C2   C3   C4   180.00   0.0  0
 VHM  CONST_16  H43  N23  C24  C20  180.00   0.0  0
 VHM  CONST_17  C14  N13  C12  C11  180.00   0.0  0
 VHM  CONST_18  O33  C12  N13  C14    0.00   0.0  0
 VHM  CONST_19  C17  N16  C15  C14  180.00   0.0  0
 VHM  CONST_20  O38  C15  N16  C17    0.00   0.0  0
 VHM  CONST_21  H41  N13  C12  C11    0.00   0.0  0
 VHM  CONST_22  H42  N16  C15  C14    0.00   0.0  0
 VHM  Var_01    C18  C16  C13  C10  -27.81  30.0  1
 VHM  Var_02    C23  C18  C16  C13   63.55  30.0  1
 VHM  Var_03    C8   C23  C18  C16  -33.84  30.0  1
 VHM  Var_04    C8   C10  C13  C16  -34.08  30.0  1
 VHM  Var_05    N23  C22  C21  C20   29.35  30.0  1
 VHM  Var_06    C24  N23  C22  C21  -20.06  30.0  1
 VHM  Var_07    O8   C7   C4   C3   -64.53  30.0  2
 VHM  Var_08    O8   C9   N10  C11  172.90  30.0  1
 VHM  Var_09    H27  C31  C30  C11  177.28  30.0  3
 VHM  Var_10    H30  C32  C30  C11  174.81  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
 VHM  chir_01  C11  N10  C12  C30  positiv
 VHM  chir_02  C14  N13  C15  C34  positiv
 VHM  chir_03  C17  N16  C25  C19  positiv
 VHM  chir_04  C20  C21  C24  C19  positiv
 VHM  chir_05  C8   C10  C23  C34  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
 VHM  plan-1  C11  0.020
 VHM  plan-1  C12  0.020
 VHM  plan-1  C14  0.020
 VHM  plan-1  N13  0.020
 VHM  plan-1  O33  0.020
 VHM  plan-1  H41  0.020
 VHM  plan-2  C1   0.020
 VHM  plan-2  C2   0.020
 VHM  plan-2  C3   0.020
 VHM  plan-2  C4   0.020
 VHM  plan-2  C5   0.020
 VHM  plan-2  C6   0.020
 VHM  plan-2  C7   0.020
 VHM  plan-2  H1   0.020
 VHM  plan-2  H15  0.020
 VHM  plan-2  H25  0.020
 VHM  plan-2  H35  0.020
 VHM  plan-2  H36  0.020
 VHM  plan-3  C14  0.020
 VHM  plan-3  C15  0.020
 VHM  plan-3  C17  0.020
 VHM  plan-3  N16  0.020
 VHM  plan-3  O38  0.020
 VHM  plan-3  H42  0.020
 VHM  plan-4  C20  0.020
 VHM  plan-4  C22  0.020
 VHM  plan-4  C24  0.020
 VHM  plan-4  N23  0.020
 VHM  plan-4  O26  0.020
 VHM  plan-4  H43  0.020
 VHM  plan-5  C9   0.020
 VHM  plan-5  N10  0.020
 VHM  plan-5  O29  0.020
 VHM  plan-5  O8   0.020

