# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 01:51:41 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: N-{[(1S)-1-[(2Z,4S)-2-iminohexahydropyrimidin-4-yl]-2-{[(2S)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}pentan-2-yl]amino}-2-oxoethyl]carbamoyl}-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCNC(=N)N2)C(=O)N[C@@H](Cc3ccccc3)C=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
 CHY  CHY  N-{[(1S)-1-[(2Z,4S)-2-iminohexahydropyrimidin-4-yl]-2-{[(2S)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}pentan-2-yl]amino}-2-oxoethyl]carbamoyl}-L-phenylalanine  ligand  84  44  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHY
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
 CHY  N7    N  NH1    0  -0.655  -3.7825   0.2777   0.8183
 CHY  C23   C  CH1    0  -0.190  -5.0857   0.8048   0.4866
 CHY  C24   C  C      0   0.412  -5.0830   2.3374   0.2416
 CHY  O5    O  O      0  -0.584  -4.0442   2.9647   0.5130
 CHY  C25   C  CH2    0  -0.555  -6.0812   0.4487   1.5970
 CHY  C26   C  CR6    0   0.168  -6.2404  -1.0331   1.7823
 CHY  C27   C  CR16   0  -0.321  -5.5826  -1.7109   2.8052
 CHY  C31   C  CR16   0  -0.311  -7.0383  -1.7691   0.9075
 CHY  C28   C  CR16   0  -0.242  -5.7163  -3.0858   2.9534
 CHY  C30   C  CR16   0  -0.240  -7.1756  -3.1428   1.0497
 CHY  C29   C  CR16   0  -0.276  -6.5128  -3.8074   2.0745
 CHY  O4    O  OC    -1  -0.616  -6.1518   2.8031  -0.2013
 CHY  N5    N  NH1    0  -0.653   1.3271   3.8938  -1.6177
 CHY  C21   C  C      0   0.592   2.1332   2.7943  -1.5316
 CHY  C20   C  CH2    0  -0.284   0.1294   4.0294  -0.8141
 CHY  N4    N  N      0  -0.718   3.3552   2.7320  -1.9265
 CHY  C18   C  CH1    0  -0.041   0.2964   1.6082  -0.3194
 CHY  C19   C  CH2    0  -0.481  -0.6194   2.7148  -0.8152
 CHY  N3    N  NH1    0  -0.676   1.5451   1.6438  -1.0565
 CHY  N6    N  NH1    0  -0.683  -1.5433   0.1265   0.3465
 CHY  C17   C  CH1    0  -0.215  -0.3823   0.2295  -0.4911
 CHY  C16   C  C      0   0.542   0.6011  -0.8764  -0.1315
 CHY  O2    O  O      0  -0.467   0.8706  -1.1321   1.0315
 CHY  O3    O  O      0  -0.544  -3.0632   0.2682  -1.3377
 CHY  C22   C  C      0   0.744  -2.8140   0.2487  -0.1381
 CHY  N2    N  NH1    0  -0.624   1.1764  -1.4824  -1.1862
 CHY  C11   C  CH1    0  -0.234   2.3488  -2.3325  -1.0824
 CHY  C10   C  C      0   0.579   3.5554  -1.4125  -1.2815
 CHY  O1    O  O      0  -0.472   4.0047  -1.1575  -2.3848
 CHY  C12   C  CH2    0  -0.403   2.2934  -3.4621  -2.0963
 CHY  C13   C  CH1    0  -0.247   3.5060  -4.3969  -2.0826
 CHY  C14   C  CH3    0  -0.666   3.8385  -4.9103  -0.6842
 CHY  C15   C  CH3    0  -0.651   3.2599  -5.5592  -3.0400
 CHY  N1    N  NH1    0  -0.653   4.0152  -0.8416  -0.1530
 CHY  C8    C  CH1    0  -0.187   5.0896   0.1139  -0.1678
 CHY  C9    C  C1     0   0.177   6.3860  -0.4964  -0.6465
 CHY  O6    O  O      0  -0.362   6.5997  -1.6757  -0.7362
 CHY  C7    C  CH2    0  -0.571   5.3395   0.6737   1.2445
 CHY  C4    C  CR6    0   0.130   4.1500   1.3983   1.8131
 CHY  C3    C  CR16   0  -0.311   3.3288   0.7903   2.7579
 CHY  C5    C  CR16   0  -0.268   3.8444   2.6922   1.3965
 CHY  C2    C  CR16   0  -0.229   2.2233   1.4545   3.2743
 CHY  C6    C  CR16   0  -0.244   2.7441   3.3597   1.9113
 CHY  C1    C  CR16   0  -0.274   1.9293   2.7430   2.8536
 CHY  HN7   H  HNH1   0   0.371  -3.4706   0.4904   1.7540
 CHY  H23   H  HCH1   0   0.243  -5.4250   0.3170  -0.4303
 CHY  H251  H  HCH2   0   0.245  -5.7625   0.9104   2.5373
 CHY  H252  H  HCH2   0   0.259  -7.0407   0.8966   1.3363
 CHY  H27   H  HCR6   0   0.242  -4.9627  -1.1560   3.5003
 CHY  H31   H  HCR6   0   0.244  -7.5630  -1.2591   0.1068
 CHY  H28   H  HCR6   0   0.251  -5.1985  -3.5933   3.7575
 CHY  H30   H  HCR6   0   0.251  -7.8038  -3.6954   0.3626
 CHY  H29   H  HCR6   0   0.251  -6.6216  -4.8781   2.1903
 CHY  H201  H  HCH2   0   0.254  -0.4857   4.8174  -1.2484
 CHY  H202  H  HCH2   0   0.221   0.3627   4.3282   0.2152
 CHY  HN41  H  H      0   0.308   3.6768   3.6393  -2.2436
 CHY  H18   H  HCH1   0   0.252   0.4807   1.7551   0.7537
 CHY  HN3   H  HNH1   0   0.396   2.2537   1.0000  -0.7382
 CHY  HN6   H  HNH1   0   0.389  -1.3888   0.1786   1.3418
 CHY  H17   H  HCH1   0   0.279  -0.6987   0.1281  -1.5301
 CHY  HN2   H  HNH1   0   0.407   0.9250  -1.1635  -2.1100
 CHY  H11   H  HCH1   0   0.280   2.3553  -2.7497  -0.0742
 CHY  H121  H  HCH2   0   0.238   1.3893  -4.0431  -1.8892
 CHY  H122  H  HCH2   0   0.234   2.1739  -3.0461  -3.1010
 CHY  H13   H  HCH1   0   0.229   4.3724  -3.8403  -2.4520
 CHY  H141  H  HCH3   0   0.224   4.1626  -4.1109  -0.0154
 CHY  H142  H  HCH3   0   0.218   2.9772  -5.4019  -0.2253
 CHY  H143  H  HCH3   0   0.234   4.6507  -5.6374  -0.7256
 CHY  H151  H  HCH3   0   0.226   3.0482  -5.2056  -4.0508
 CHY  H152  H  HCH3   0   0.227   4.1301  -6.2149  -3.0939
 CHY  H153  H  HCH3   0   0.214   2.4088  -6.1618  -2.7143
 CHY  HN1   H  HNH1   0   0.407   3.6299  -1.1335   0.7317
 CHY  H8    H  HCH1   0   0.309   4.8436   0.9494  -0.8377
 CHY  H9    H  H      0   0.208   7.1622   0.2540  -0.8831
 CHY  H71   H  HCH2   0   0.280   6.1943   1.3515   1.1898
 CHY  H72   H  HCH2   0   0.274   5.6328  -0.1474   1.9045
 CHY  H3    H  HCR6   0   0.246   3.5611  -0.2074   3.1132
 CHY  H5    H  HCR6   0   0.243   4.4625   3.1751   0.6505
 CHY  H2    H  HCR6   0   0.249   1.5940   0.9626   4.0046
 CHY  H6    H  HCR6   0   0.252   2.5206   4.3650   1.5769
 CHY  H1    H  HCR6   0   0.254   1.0701   3.2658   3.2541
 CHY  H191  H  HCH2   0   0.235  -0.9658   2.4870  -1.8268
 CHY  H192  H  HCH2   0   0.273  -1.4987   2.7855  -0.1769
 CHY  H41   H  HNH1   0   0.387   1.8046   4.7515  -1.8418

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
 CHY  C1   C2    aromatic  1.387  0.020  1.387
 CHY  C1   C6    aromatic  1.390  0.020  1.390
 CHY  C1   H1    single    0.930  0.020  1.080
 CHY  C2   C3    aromatic  1.389  0.020  1.389
 CHY  C2   H2    single    0.930  0.020  1.080
 CHY  C3   C4    aromatic  1.392  0.020  1.392
 CHY  C3   H3    single    0.930  0.020  1.080
 CHY  C4   C5    aromatic  1.393  0.020  1.393
 CHY  C4   C7    single    1.504  0.020  1.504
 CHY  C5   C6    aromatic  1.386  0.020  1.386
 CHY  C5   H5    single    0.930  0.020  1.080
 CHY  C6   H6    single    0.930  0.020  1.080
 CHY  C7   C8    single    1.540  0.020  1.540
 CHY  C7   H71   single    0.970  0.020  1.090
 CHY  C7   H72   single    0.970  0.020  1.090
 CHY  C8   C9    single    1.511  0.020  1.511
 CHY  C8   N1    single    1.438  0.020  1.438
 CHY  C8   H8    single    0.970  0.020  1.090
 CHY  C9   O6    double    1.202  0.020  1.202
 CHY  C9   H9    single    0.930  0.020  1.080
 CHY  C10  C11   single    1.530  0.020  1.530
 CHY  C10  N1    single    1.346  0.020  1.346
 CHY  C10  O1    double    1.218  0.020  1.218
 CHY  C11  C12   single    1.519  0.020  1.519
 CHY  C11  N2    single    1.452  0.020  1.452
 CHY  C11  H11   single    0.970  0.020  1.090
 CHY  C12  C13   single    1.531  0.020  1.531
 CHY  C12  H121  single    0.970  0.020  1.090
 CHY  C12  H122  single    0.970  0.020  1.090
 CHY  C13  C14   single    1.526  0.020  1.526
 CHY  C13  C15   single    1.526  0.020  1.526
 CHY  C13  H13   single    0.970  0.020  1.090
 CHY  C14  H141  single    0.970  0.020  1.090
 CHY  C14  H142  single    0.970  0.020  1.090
 CHY  C14  H143  single    0.970  0.020  1.090
 CHY  C15  H151  single    0.970  0.020  1.090
 CHY  C15  H152  single    0.970  0.020  1.090
 CHY  C15  H153  single    0.970  0.020  1.090
 CHY  C16  C17   single    1.523  0.020  1.523
 CHY  C16  N2    single    1.346  0.020  1.346
 CHY  C16  O2    double    1.221  0.020  1.221
 CHY  C17  C18   single    1.546  0.020  1.546
 CHY  C17  N6    single    1.435  0.020  1.435
 CHY  C17  H17   single    0.970  0.020  1.090
 CHY  C18  C19   single    1.520  0.020  1.520
 CHY  C18  N3    single    1.450  0.020  1.450
 CHY  C18  H18   single    0.970  0.020  1.090
 CHY  C19  C20   single    1.513  0.020  1.513
 CHY  C19  H191  single    0.970  0.020  1.090
 CHY  C19  H192  single    0.970  0.020  1.090
 CHY  C20  N5    single    1.449  0.020  1.449
 CHY  C20  H201  single    0.970  0.020  1.090
 CHY  C20  H202  single    0.970  0.020  1.090
 CHY  C21  N3    single    1.377  0.020  1.377
 CHY  C21  N4    double    1.286  0.020  1.286
 CHY  C21  N5    single    1.366  0.020  1.366
 CHY  C22  N6    single    1.365  0.020  1.365
 CHY  C22  N7    single    1.361  0.020  1.361
 CHY  C22  O3    double    1.225  0.020  1.225
 CHY  C23  C24   single    1.552  0.020  1.552
 CHY  C23  C25   single    1.533  0.020  1.533
 CHY  C23  N7    single    1.444  0.020  1.444
 CHY  C23  H23   single    0.970  0.020  1.090
 CHY  C24  O4    deloc     1.247  0.020  1.247
 CHY  C24  O5    deloc     1.244  0.020  1.244
 CHY  C25  C26   single    1.502  0.020  1.502
 CHY  C25  H251  single    0.970  0.020  1.090
 CHY  C25  H252  single    0.970  0.020  1.090
 CHY  C26  C27   aromatic  1.392  0.020  1.392
 CHY  C26  C31   aromatic  1.394  0.020  1.394
 CHY  C27  C28   aromatic  1.389  0.020  1.389
 CHY  C27  H27   single    0.930  0.020  1.080
 CHY  C28  C29   aromatic  1.388  0.020  1.388
 CHY  C28  H28   single    0.930  0.020  1.080
 CHY  C29  C30   aromatic  1.390  0.020  1.390
 CHY  C29  H29   single    0.930  0.020  1.080
 CHY  C30  C31   aromatic  1.388  0.020  1.388
 CHY  C30  H30   single    0.930  0.020  1.080
 CHY  C31  H31   single    0.930  0.020  1.080
 CHY  N1   HN1   single    0.860  0.020  1.020
 CHY  N2   HN2   single    0.860  0.020  1.020
 CHY  N3   HN3   single    0.890  0.020  1.040
 CHY  N4   HN41  single    0.890  0.020  1.040
 CHY  N6   HN6   single    0.860  0.020  1.020
 CHY  N7   HN7   single    0.890  0.020  1.040
 CHY  N5   H41   single    0.890  0.020  1.040

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
 CHY  HN7   N7   C22   115.85  3.000
 CHY  HN7   N7   C23   114.51  3.000
 CHY  C22   N7   C23   119.23  3.000
 CHY  H23   C23  C25   107.60  3.000
 CHY  H23   C23  C24   108.00  3.000
 CHY  C25   C23  C24   110.17  3.000
 CHY  H23   C23  N7    108.05  3.000
 CHY  C25   C23  N7    109.56  3.000
 CHY  C24   C23  N7    113.27  3.000
 CHY  O4    C24  O5    127.24  3.000
 CHY  O5    C24  C23   117.72  3.000
 CHY  O4    C24  C23   115.04  3.000
 CHY  H252  C25  H251  106.75  3.000
 CHY  H252  C25  C26   109.97  3.000
 CHY  H251  C25  C26   109.93  3.000
 CHY  H252  C25  C23   107.62  3.000
 CHY  H251  C25  C23   109.57  3.000
 CHY  C26   C25  C23   112.79  3.000
 CHY  C31   C26  C27   118.32  3.000
 CHY  C31   C26  C25   120.27  3.000
 CHY  C27   C26  C25   121.39  3.000
 CHY  H27   C27  C28   119.55  3.000
 CHY  H27   C27  C26   119.48  3.000
 CHY  C28   C27  C26   120.98  3.000
 CHY  H31   C31  C30   119.55  3.000
 CHY  H31   C31  C26   119.47  3.000
 CHY  C30   C31  C26   120.99  3.000
 CHY  H28   C28  C29   120.06  3.000
 CHY  H28   C28  C27   119.80  3.000
 CHY  C29   C28  C27   120.13  3.000
 CHY  H30   C30  C29   120.04  3.000
 CHY  H30   C30  C31   119.84  3.000
 CHY  C29   C30  C31   120.12  3.000
 CHY  H29   C29  C30   120.27  3.000
 CHY  H29   C29  C28   120.27  3.000
 CHY  C30   C29  C28   119.46  3.000
 CHY  H41   N5   C20   115.83  3.000
 CHY  H41   N5   C21   114.83  3.000
 CHY  C20   N5   C21   121.89  3.000
 CHY  N3    C21  N4    118.14  3.000
 CHY  N4    C21  N5    125.48  3.000
 CHY  N3    C21  N5    116.25  3.000
 CHY  H202  C20  H201  107.28  3.000
 CHY  H202  C20  C19   110.03  3.000
 CHY  H201  C20  C19   110.41  3.000
 CHY  H202  C20  N5    111.73  3.000
 CHY  H201  C20  N5    108.26  3.000
 CHY  C19   C20  N5    109.11  3.000
 CHY  HN41  N4   C21   110.75  3.000
 CHY  H18   C18  C17   107.54  3.000
 CHY  H18   C18  N3    110.40  3.000
 CHY  C17   C18  N3    110.08  3.000
 CHY  H18   C18  C19   108.81  3.000
 CHY  N3    C18  C19   109.58  3.000
 CHY  C17   C18  C19   110.40  3.000
 CHY  H192  C19  H191  107.46  3.000
 CHY  H192  C19  C18   110.04  3.000
 CHY  H191  C19  C18   109.95  3.000
 CHY  H192  C19  C20   110.05  3.000
 CHY  H191  C19  C20   109.78  3.000
 CHY  C18   C19  C20   109.53  3.000
 CHY  HN3   N3   C18   115.38  3.000
 CHY  HN3   N3   C21   110.01  3.000
 CHY  C18   N3   C21   124.31  3.000
 CHY  HN6   N6   C22   119.22  3.000
 CHY  HN6   N6   C17   116.63  3.000
 CHY  C22   N6   C17   122.63  3.000
 CHY  H17   C17  C16   110.17  3.000
 CHY  H17   C17  N6    108.33  3.000
 CHY  C16   C17  N6    109.41  3.000
 CHY  H17   C17  C18   108.42  3.000
 CHY  N6    C17  C18   110.75  3.000
 CHY  C16   C17  C18   109.74  3.000
 CHY  N2    C16  O2    123.91  3.000
 CHY  O2    C16  C17   121.31  3.000
 CHY  N2    C16  C17   114.71  3.000
 CHY  O3    C22  N6    122.56  3.000
 CHY  O3    C22  N7    122.87  3.000
 CHY  N6    C22  N7    114.50  3.000
 CHY  HN2   N2   C11   116.85  3.000
 CHY  HN2   N2   C16   117.95  3.000
 CHY  C11   N2   C16   123.57  3.000
 CHY  H11   C11  C12   109.43  3.000
 CHY  H11   C11  C10   110.21  3.000
 CHY  C12   C11  C10   112.89  3.000
 CHY  H11   C11  N2    107.14  3.000
 CHY  C12   C11  N2    110.99  3.000
 CHY  C10   C11  N2    105.98  3.000
 CHY  N1    C10  O1    123.00  3.000
 CHY  O1    C10  C11   122.31  3.000
 CHY  N1    C10  C11   114.54  3.000
 CHY  H122  C12  H121  106.59  3.000
 CHY  H122  C12  C13   109.08  3.000
 CHY  H121  C12  C13   109.17  3.000
 CHY  H122  C12  C11   109.53  3.000
 CHY  H121  C12  C11   107.38  3.000
 CHY  C13   C12  C11   114.78  3.000
 CHY  H13   C13  C15   107.66  3.000
 CHY  H13   C13  C14   107.94  3.000
 CHY  C15   C13  C14   110.72  3.000
 CHY  H13   C13  C12   108.27  3.000
 CHY  C15   C13  C12   109.37  3.000
 CHY  C14   C13  C12   112.71  3.000
 CHY  H143  C14  H142  107.63  3.000
 CHY  H143  C14  H141  106.88  3.000
 CHY  H142  C14  H141  107.83  3.000
 CHY  H143  C14  C13   110.59  3.000
 CHY  H142  C14  C13   111.37  3.000
 CHY  H141  C14  C13   112.32  3.000
 CHY  H153  C15  H152  107.73  3.000
 CHY  H153  C15  H151  107.68  3.000
 CHY  H152  C15  H151  107.68  3.000
 CHY  H153  C15  C13   111.02  3.000
 CHY  H152  C15  C13   111.11  3.000
 CHY  H151  C15  C13   111.44  3.000
 CHY  HN1   N1   C8    119.15  3.000
 CHY  HN1   N1   C10   118.84  3.000
 CHY  C8    N1   C10   121.91  3.000
 CHY  H8    C8   C7    108.61  3.000
 CHY  H8    C8   C9    107.83  3.000
 CHY  C7    C8   C9    107.35  3.000
 CHY  H8    C8   N1    110.14  3.000
 CHY  C9    C8   N1    112.09  3.000
 CHY  C7    C8   N1    110.70  3.000
 CHY  H9    C9   O6    121.69  3.000
 CHY  H9    C9   C8    113.34  3.000
 CHY  O6    C9   C8    124.94  3.000
 CHY  H72   C7   H71   106.63  3.000
 CHY  H72   C7   C4    110.22  3.000
 CHY  H71   C7   C4    109.81  3.000
 CHY  H72   C7   C8    108.91  3.000
 CHY  H71   C7   C8    107.86  3.000
 CHY  C4    C7   C8    113.17  3.000
 CHY  C5    C4   C3    118.64  3.000
 CHY  C5    C4   C7    120.51  3.000
 CHY  C3    C4   C7    120.85  3.000
 CHY  H3    C3   C2    119.25  3.000
 CHY  H3    C3   C4    119.87  3.000
 CHY  C2    C3   C4    120.86  3.000
 CHY  H5    C5   C6    119.63  3.000
 CHY  H5    C5   C4    119.67  3.000
 CHY  C6    C5   C4    120.69  3.000
 CHY  H2    C2   C1    120.25  3.000
 CHY  H2    C2   C3    119.75  3.000
 CHY  C1    C2   C3    120.01  3.000
 CHY  H6    C6   C1    120.02  3.000
 CHY  H6    C6   C5    119.76  3.000
 CHY  C1    C6   C5    120.23  3.000
 CHY  H1    C1   C6    120.12  3.000
 CHY  H1    C1   C2    120.31  3.000
 CHY  C6    C1   C2    119.57  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
 CHY  CONST_01  C29   C28  C27  C26    0.00   0.0  0
 CHY  CONST_02  C29   C30  C31  C26    0.00   0.0  0
 CHY  CONST_03  C30   C31  C26  C27    0.00   0.0  0
 CHY  CONST_04  C30   C29  C28  C27    0.00   0.0  0
 CHY  CONST_05  C28   C27  C26  C31    0.00   0.0  0
 CHY  CONST_06  C28   C29  C30  C31    0.00   0.0  0
 CHY  CONST_07  C1    C2   C3   C4     0.00   0.0  0
 CHY  CONST_08  C1    C6   C5   C4     0.00   0.0  0
 CHY  CONST_09  C6    C1   C2   C3     0.00   0.0  0
 CHY  CONST_10  C6    C5   C4   C3     0.00   0.0  0
 CHY  CONST_11  C2    C3   C4   C5     0.00   0.0  0
 CHY  CONST_12  C2    C1   C6   C5     0.00   0.0  0
 CHY  CONST_15  C28   C27  C26  C25  180.00   0.0  0
 CHY  CONST_16  C30   C31  C26  C25  180.00   0.0  0
 CHY  CONST_17  C2    C3   C4   C7   180.00   0.0  0
 CHY  CONST_18  C6    C5   C4   C7   180.00   0.0  0
 CHY  CONST_20  C18   N3   C21  N4   180.00   0.0  0
 CHY  CONST_21  H28   C28  C27  C26  180.00   0.0  0
 CHY  CONST_22  H30   C30  C31  C26  180.00   0.0  0
 CHY  CONST_23  H31   C31  C26  C27  180.00   0.0  0
 CHY  CONST_24  H29   C29  C28  C27  180.00   0.0  0
 CHY  CONST_25  H27   C27  C26  C31  180.00   0.0  0
 CHY  CONST_26  H2    C2   C3   C4   180.00   0.0  0
 CHY  CONST_27  H6    C6   C5   C4   180.00   0.0  0
 CHY  CONST_28  H1    C1   C2   C3   180.00   0.0  0
 CHY  CONST_29  H5    C5   C4   C3   180.00   0.0  0
 CHY  CONST_30  H3    C3   C4   C5   180.00   0.0  0
 CHY  CONST_32  H41   N5   C21  N3   180.00   0.0  0
 CHY  CONST_33  HN41  N4   C21  N5     0.00   0.0  0
 CHY  CONST_35  C11   N2   C16  C17  180.00   0.0  0
 CHY  CONST_36  O3    C22  N6   C17    0.00   0.0  0
 CHY  CONST_37  C11   N2   C16  O2     0.00   0.0  0
 CHY  CONST_38  C8    N1   C10  C11  180.00   0.0  0
 CHY  CONST_39  C8    N1   C10  O1     0.00   0.0  0
 CHY  CONST_40  C17   N6   C22  N7   180.00   0.0  0
 CHY  CONST_42  HN2   N2   C16  C17    0.00   0.0  0
 CHY  CONST_43  HN6   N6   C22  O3   180.00   0.0  0
 CHY  CONST_44  HN7   N7   C22  O3   180.00   0.0  0
 CHY  CONST_45  HN1   N1   C10  C11    0.00   0.0  0
 CHY  Var_01    C18   C19  C20  N5    56.23  30.0  1
 CHY  Var_02    C19   C20  N5   C21  -43.67  30.0  1
 CHY  Var_03    C27   C26  C25  C23  100.00  30.0  2
 CHY  Var_04    C3    C4   C7   C8   102.17  30.0  2
 CHY  Var_05    C14   C13  C12  C11   50.63  30.0  3
 CHY  Var_06    H141  C14  C13  C12  -65.55  30.0  3
 CHY  Var_07    H151  C15  C13  C12   56.79  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
 CHY  chir_01  C23  C24  C25  N7   positiv
 CHY  chir_02  C18  C17  C19  N3   positiv
 CHY  chir_03  C17  N6   C18  C16  negativ
 CHY  chir_04  C11  N2   C12  C10  negativ
 CHY  chir_05  C8   N1   C9   C7   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
 CHY  plan-1  C25   0.020
 CHY  plan-1  C26   0.020
 CHY  plan-1  C27   0.020
 CHY  plan-1  C31   0.020
 CHY  plan-1  C28   0.020
 CHY  plan-1  C30   0.020
 CHY  plan-1  C29   0.020
 CHY  plan-1  H27   0.020
 CHY  plan-1  H31   0.020
 CHY  plan-1  H28   0.020
 CHY  plan-1  H30   0.020
 CHY  plan-1  H29   0.020
 CHY  plan-2  N5    0.020
 CHY  plan-2  C21   0.020
 CHY  plan-2  C20   0.020
 CHY  plan-2  N4    0.020
 CHY  plan-2  C18   0.020
 CHY  plan-2  N3    0.020
 CHY  plan-2  HN41  0.020
 CHY  plan-2  HN3   0.020
 CHY  plan-2  H41   0.020
 CHY  plan-3  C23   0.020
 CHY  plan-3  C24   0.020
 CHY  plan-3  O5    0.020
 CHY  plan-3  O4    0.020
 CHY  plan-4  C8    0.020
 CHY  plan-4  C9    0.020
 CHY  plan-4  O6    0.020
 CHY  plan-4  H9    0.020
 CHY  plan-5  C7    0.020
 CHY  plan-5  C4    0.020
 CHY  plan-5  C3    0.020
 CHY  plan-5  C5    0.020
 CHY  plan-5  C2    0.020
 CHY  plan-5  C6    0.020
 CHY  plan-5  C1    0.020
 CHY  plan-5  H3    0.020
 CHY  plan-5  H5    0.020
 CHY  plan-5  H2    0.020
 CHY  plan-5  H6    0.020
 CHY  plan-5  H1    0.020
 CHY  plan-6  N7    0.020
 CHY  plan-6  C23   0.020
 CHY  plan-6  N6    0.020
 CHY  plan-6  C17   0.020
 CHY  plan-6  O3    0.020
 CHY  plan-6  C22   0.020
 CHY  plan-6  HN7   0.020
 CHY  plan-6  HN6   0.020
 CHY  plan-7  C11   0.020
 CHY  plan-7  C10   0.020
 CHY  plan-7  O1    0.020
 CHY  plan-7  N1    0.020
 CHY  plan-7  C8    0.020
 CHY  plan-7  HN1   0.020
 CHY  plan-8  C17   0.020
 CHY  plan-8  C16   0.020
 CHY  plan-8  O2    0.020
 CHY  plan-8  N2    0.020
 CHY  plan-8  C11   0.020
 CHY  plan-8  HN2   0.020

