# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 14:12:06 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(4S)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-phenyl-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)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
 6OY  6OY  N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(4S)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-phenyl-L-prolinamide  ligand  87  44  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6OY
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
 6OY  C     C  CH3   0  -0.689  -8.1127   2.7642   1.6816
 6OY  N     N  NR15  0  -0.617  -2.9808  -5.1845  -2.6166
 6OY  O     O  O2    0  -0.460  -6.5793   0.9833   1.3082
 6OY  C1    C  CH2   0  -0.181  -7.8136   1.3120   1.9645
 6OY  N1    N  NH1   0  -0.636  -1.9584  -1.0560   0.5210
 6OY  C2    C  C     0   0.609  -6.1226  -0.2574   1.4167
 6OY  N2    N  NT    0  -0.469   0.9759   0.9098  -0.1261
 6OY  C3    C  CH2   0  -0.585  -4.8192  -0.4274   0.6838
 6OY  N3    N  NH1   0  -0.646   4.2239  -0.2275  -0.2094
 6OY  O3    O  O     0  -0.484  -1.2102  -0.2188  -1.4472
 6OY  C4    C  CH2   0  -0.436  -4.2518  -1.8338   0.7821
 6OY  N4    N  N     0  -0.173   6.1806  -1.3805   1.3387
 6OY  O4    O  O     0  -0.494   1.6172  -1.2293   0.0446
 6OY  C5    C  CH1   0  -0.091  -2.9490  -1.9812   0.0012
 6OY  O5    O  O     0  -0.466   5.2878   1.7686   0.0253
 6OY  C6    C  CH2   0  -0.414  -2.3721  -3.3998   0.0515
 6OY  O6    O  O     0  -0.321   7.2476  -1.6421   2.1221
 6OY  C7    C  CR15  0  -0.417  -3.2943  -4.5314  -0.4181
 6OY  C8    C  CH2   0  -0.465  -2.5724  -5.8821  -0.4441
 6OY  C9    C  CH2   0  -0.260  -2.0422  -5.9991  -1.8760
 6OY  C10   C  CR5   0   0.546  -3.7068  -4.3366  -1.8705
 6OY  C12   C  CH1   0  -0.229  -0.2580   0.6413   0.5863
 6OY  C13   C  CH2   0  -0.456  -0.8822   2.0318   0.7550
 6OY  C14   C  CH1   0  -0.393  -0.3411   2.8238  -0.4377
 6OY  C15   C  CH2   0  -0.250   1.0888   2.2951  -0.5645
 6OY  C17   C  CH1   0  -0.194   3.1499   0.2179  -1.0677
 6OY  C18   C  CH1   0  -0.235   3.1808  -0.4837  -2.4368
 6OY  C19   C  CH3   0  -0.685   2.0590   0.0386  -3.3305
 6OY  C20   C  CH3   0  -0.655   4.5324  -0.2943  -3.1144
 6OY  C22   C  CR5   0   0.141   6.2192  -0.1010   1.0950
 6OY  C23   C  CR15  0  -0.491   7.3270   0.5109   1.7192
 6OY  C24   C  CR5   0   0.433   7.9397  -0.5184   2.3555
 6OY  C25   C  CH3   0  -0.754   9.1523  -0.6154   3.2016
 6OY  C26   C  CR6   0   0.199  -0.4302   4.3176  -0.3014
 6OY  C27   C  CR16  0  -0.333  -1.1260   5.0695  -1.2430
 6OY  C28   C  CR16  0  -0.238  -1.2204   6.4510  -1.1262
 6OY  C29   C  CR16  0  -0.271  -0.6147   7.1016  -0.0609
 6OY  C30   C  CR16  0  -0.238   0.0867   6.3615   0.8839
 6OY  C31   C  CR16  0  -0.324   0.1774   4.9828   0.7634
 6OY  H     H  HCH3  0   0.236  -8.2364   2.9479   0.6143
 6OY  HA    H  HCH3  0   0.239  -9.0421   3.0414   2.1781
 6OY  HB    H  HCH3  0   0.236  -7.3258   3.4176   2.0588
 6OY  HN    H  HNR5  0   0.396  -3.0074  -5.1655  -3.6246
 6OY  H1    H  HCH2  0   0.234  -7.7172   1.1354   3.0378
 6OY  H1A   H  HCH2  0   0.234  -8.6137   0.6703   1.5897
 6OY  HN1   H  HNH1  0   0.397  -1.7795  -1.0942   1.5136
 6OY  H3    H  HCH2  0   0.277  -4.9775  -0.1549  -0.3647
 6OY  H3A   H  HCH2  0   0.278  -4.1131   0.3099   1.0756
 6OY  HN3   H  HNH1  0   0.408   4.2415  -1.2043   0.0474
 6OY  H4    H  HCH2  0   0.233  -4.0858  -2.1079   1.8287
 6OY  H4A   H  HCH2  0   0.252  -4.9782  -2.5426   0.3848
 6OY  H5    H  HCH1  0   0.252  -3.1304  -1.6981  -1.0361
 6OY  H6    H  HCH2  0   0.247  -1.4507  -3.4098  -0.5390
 6OY  H6A   H  HCH2  0   0.243  -2.0788  -3.6212   1.0823
 6OY  H7    H  HCR5  0   0.279  -4.1822  -4.5657   0.2149
 6OY  H8    H  HCH2  0   0.254  -1.7795  -5.9587   0.2991
 6OY  H8A   H  HCH2  0   0.257  -3.2856  -6.6853  -0.2536
 6OY  H9    H  HCH2  0   0.253  -2.0446  -7.0275  -2.2363
 6OY  H9A   H  HCH2  0   0.237  -1.0221  -5.6172  -1.9751
 6OY  H12   H  HCH1  0   0.289  -0.0479   0.1883   1.5586
 6OY  H13   H  HCH2  0   0.275  -1.9716   2.0077   0.7861
 6OY  H13A  H  HCH2  0   0.266  -0.5379   2.4672   1.6956
 6OY  H14   H  HCH1  0   0.278  -0.8893   2.5193  -1.3322
 6OY  H15   H  HCH2  0   0.255   1.7769   2.8511   0.0788
 6OY  H15A  H  HCH2  0   0.268   1.4456   2.3715  -1.5898
 6OY  H17   H  HCH1  0   0.279   3.2879   1.2879  -1.2212
 6OY  H18   H  HCH1  0   0.234   3.0210  -1.5536  -2.2657
 6OY  H19   H  HCH3  0   0.221   2.2134   1.0940  -3.5684
 6OY  H19A  H  HCH3  0   0.242   2.0418  -0.5090  -4.2731
 6OY  H19B  H  HCH3  0   0.249   1.0720  -0.0618  -2.8766
 6OY  H20   H  HCH3  0   0.232   5.3492  -0.7273  -2.5371
 6OY  H20A  H  HCH3  0   0.237   4.5328  -0.7781  -4.0919
 6OY  H20B  H  HCH3  0   0.221   4.7496   0.7651  -3.2689
 6OY  H23   H  HCR5  0   0.285   7.6191   1.5464   1.6984
 6OY  H25   H  HCH3  0   0.271   9.3050  -1.6298   3.5637
 6OY  H25A  H  HCH3  0   0.275  10.0360  -0.3154   2.6393
 6OY  H25B  H  HCH3  0   0.274   9.0686   0.0474   4.0622
 6OY  H27   H  HCR6  0   0.251  -1.5976   4.5689  -2.0804
 6OY  H28   H  HCR6  0   0.255  -1.7661   7.0169  -1.8702
 6OY  H29   H  HCR6  0   0.255  -0.6875   8.1773   0.0347
 6OY  H30   H  HCR6  0   0.256   0.5638   6.8601   1.7178
 6OY  H31   H  HCR6  0   0.252   0.7272   4.4215   1.5105
 6OY  C11   C  C     0   0.585  -1.1693  -0.2733  -0.2277
 6OY  O1    O  O     0  -0.455  -6.6926  -1.1246   2.0320
 6OY  O2    O  O     0  -0.496  -4.5297  -3.5365  -2.2904
 6OY  C16   C  C     0   0.580   1.8412  -0.0881  -0.3406
 6OY  C21   C  C     0   0.543   5.1944   0.5731   0.2498

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
 6OY  C    C1    single    1.509  0.020  1.509
 6OY  N    C9    single    1.447  0.020  1.447
 6OY  N    C10   single    1.343  0.020  1.343
 6OY  O    C1    single    1.436  0.020  1.436
 6OY  O    C2    single    1.327  0.020  1.327
 6OY  N1   C5    single    1.452  0.020  1.452
 6OY  N1   C11   single    1.340  0.020  1.340
 6OY  O1   C2    double    1.206  0.020  1.206
 6OY  C2   C3    single    1.505  0.020  1.505
 6OY  N2   C12   single    1.450  0.020  1.450
 6OY  N2   C15   single    1.457  0.020  1.457
 6OY  N2   C16   single    1.338  0.020  1.338
 6OY  O2   C10   double    1.222  0.020  1.222
 6OY  C3   C4    single    1.520  0.020  1.520
 6OY  N3   C17   single    1.445  0.020  1.445
 6OY  N3   C21   single    1.339  0.020  1.339
 6OY  O3   C11   double    1.221  0.020  1.221
 6OY  C4   C5    single    1.526  0.020  1.526
 6OY  N4   O6    aromatic  1.349  0.020  1.349
 6OY  N4   C22   aromatic  1.303  0.020  1.303
 6OY  O4   C16   double    1.225  0.020  1.225
 6OY  C5   C6    single    1.532  0.020  1.532
 6OY  O5   C21   double    1.220  0.020  1.220
 6OY  C6   C7    single    1.534  0.020  1.534
 6OY  O6   C24   aromatic  1.340  0.020  1.340
 6OY  C7   C8    single    1.532  0.020  1.532
 6OY  C7   C10   single    1.522  0.020  1.522
 6OY  C8   C9    single    1.531  0.020  1.531
 6OY  C11  C12   single    1.526  0.020  1.526
 6OY  C12  C13   single    1.533  0.020  1.533
 6OY  C13  C14   single    1.531  0.020  1.531
 6OY  C14  C15   single    1.530  0.020  1.530
 6OY  C14  C26   single    1.503  0.020  1.503
 6OY  C16  C17   single    1.528  0.020  1.528
 6OY  C17  C18   single    1.539  0.020  1.539
 6OY  C18  C19   single    1.526  0.020  1.526
 6OY  C18  C20   single    1.524  0.020  1.524
 6OY  C21  C22   single    1.490  0.020  1.490
 6OY  C22  C23   aromatic  1.411  0.020  1.411
 6OY  C23  C24   aromatic  1.356  0.020  1.356
 6OY  C24  C25   single    1.482  0.020  1.482
 6OY  C26  C27   aromatic  1.391  0.020  1.391
 6OY  C26  C31   aromatic  1.395  0.020  1.395
 6OY  C27  C28   aromatic  1.390  0.020  1.390
 6OY  C28  C29   aromatic  1.387  0.020  1.387
 6OY  C29  C30   aromatic  1.390  0.020  1.390
 6OY  C30  C31   aromatic  1.387  0.020  1.387
 6OY  C    H     single    0.970  0.020  1.090
 6OY  C    HA    single    0.970  0.020  1.090
 6OY  C    HB    single    0.970  0.020  1.090
 6OY  N    HN    single    0.860  0.020  1.020
 6OY  C1   H1    single    0.970  0.020  1.090
 6OY  C1   H1A   single    0.970  0.020  1.090
 6OY  N1   HN1   single    0.860  0.020  1.020
 6OY  C3   H3    single    0.970  0.020  1.090
 6OY  C3   H3A   single    0.970  0.020  1.090
 6OY  N3   HN3   single    0.860  0.020  1.020
 6OY  C4   H4    single    0.970  0.020  1.090
 6OY  C4   H4A   single    0.970  0.020  1.090
 6OY  C5   H5    single    0.970  0.020  1.090
 6OY  C6   H6    single    0.970  0.020  1.090
 6OY  C6   H6A   single    0.970  0.020  1.090
 6OY  C7   H7    single    0.970  0.020  1.090
 6OY  C8   H8    single    0.970  0.020  1.090
 6OY  C8   H8A   single    0.970  0.020  1.090
 6OY  C9   H9    single    0.970  0.020  1.090
 6OY  C9   H9A   single    0.970  0.020  1.090
 6OY  C12  H12   single    0.970  0.020  1.090
 6OY  C13  H13   single    0.970  0.020  1.090
 6OY  C13  H13A  single    0.970  0.020  1.090
 6OY  C14  H14   single    0.970  0.020  1.090
 6OY  C15  H15   single    0.970  0.020  1.090
 6OY  C15  H15A  single    0.970  0.020  1.090
 6OY  C17  H17   single    0.970  0.020  1.090
 6OY  C18  H18   single    0.970  0.020  1.090
 6OY  C19  H19   single    0.970  0.020  1.090
 6OY  C19  H19A  single    0.970  0.020  1.090
 6OY  C19  H19B  single    0.970  0.020  1.090
 6OY  C20  H20   single    0.970  0.020  1.090
 6OY  C20  H20A  single    0.970  0.020  1.090
 6OY  C20  H20B  single    0.970  0.020  1.090
 6OY  C23  H23   single    0.930  0.020  1.080
 6OY  C25  H25   single    0.970  0.020  1.090
 6OY  C25  H25A  single    0.970  0.020  1.090
 6OY  C25  H25B  single    0.970  0.020  1.090
 6OY  C27  H27   single    0.930  0.020  1.080
 6OY  C28  H28   single    0.930  0.020  1.080
 6OY  C29  H29   single    0.930  0.020  1.080
 6OY  C30  H30   single    0.930  0.020  1.080
 6OY  C31  H31   single    0.930  0.020  1.080

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
 6OY  HB    C    HA    107.79  3.000
 6OY  HB    C    H     108.65  3.000
 6OY  HA    C    H     107.85  3.000
 6OY  HB    C    C1    111.64  3.000
 6OY  HA    C    C1    109.17  3.000
 6OY  H     C    C1    111.60  3.000
 6OY  HN    N    C10   121.96  3.000
 6OY  HN    N    C9    122.64  3.000
 6OY  C10   N    C9    114.96  3.000
 6OY  C2    O    C1    118.20  3.000
 6OY  H1A   C1   H1    107.88  3.000
 6OY  H1A   C1   O     109.78  3.000
 6OY  H1    C1   O     109.65  3.000
 6OY  H1A   C1   C     110.85  3.000
 6OY  H1    C1   C     110.93  3.000
 6OY  O     C1   C     107.75  3.000
 6OY  HN1   N1   C11   117.84  3.000
 6OY  HN1   N1   C5    116.68  3.000
 6OY  C11   N1   C5    125.03  3.000
 6OY  C3    C2   O1    125.20  3.000
 6OY  C3    C2   O     111.34  3.000
 6OY  O1    C2   O     123.46  3.000
 6OY  C16   N2   C15   127.63  3.000
 6OY  C16   N2   C12   119.40  3.000
 6OY  C15   N2   C12   112.94  3.000
 6OY  H3A   C3   H3    105.58  3.000
 6OY  H3A   C3   C4    111.08  3.000
 6OY  H3    C3   C4    110.26  3.000
 6OY  H3A   C3   C2    107.97  3.000
 6OY  H3    C3   C2    108.25  3.000
 6OY  C4    C3   C2    113.35  3.000
 6OY  HN3   N3   C21   118.58  3.000
 6OY  HN3   N3   C17   117.51  3.000
 6OY  C21   N3   C17   123.91  3.000
 6OY  H4A   C4   H4    106.66  3.000
 6OY  H4A   C4   C5    108.64  3.000
 6OY  H4    C4   C5    109.61  3.000
 6OY  H4A   C4   C3    109.23  3.000
 6OY  H4    C4   C3    110.50  3.000
 6OY  C5    C4   C3    112.03  3.000
 6OY  C22   N4   O6    105.99  3.000
 6OY  H5    C5   C6    109.52  3.000
 6OY  H5    C5   C4    108.64  3.000
 6OY  C6    C5   C4    113.21  3.000
 6OY  H5    C5   N1    106.78  3.000
 6OY  C6    C5   N1    108.75  3.000
 6OY  C4    C5   N1    109.74  3.000
 6OY  H6A   C6   H6    106.30  3.000
 6OY  H6A   C6   C7    107.48  3.000
 6OY  H6    C6   C7    109.53  3.000
 6OY  H6A   C6   C5    108.61  3.000
 6OY  H6    C6   C5    107.92  3.000
 6OY  C7    C6   C5    116.54  3.000
 6OY  C24   O6   N4    110.30  3.000
 6OY  H7    C7   C10   109.70  3.000
 6OY  H7    C7   C8    111.45  3.000
 6OY  C10   C7   C8    102.97  3.000
 6OY  H7    C7   C6    109.57  3.000
 6OY  C10   C7   C6    111.14  3.000
 6OY  C8    C7   C6    111.87  3.000
 6OY  H8A   C8   H8    107.75  3.000
 6OY  H8A   C8   C9    109.48  3.000
 6OY  H8    C8   C9    112.36  3.000
 6OY  H8A   C8   C7    109.77  3.000
 6OY  H8    C8   C7    113.17  3.000
 6OY  C9    C8   C7    104.27  3.000
 6OY  H9A   C9   H9    107.55  3.000
 6OY  H9A   C9   C8    112.40  3.000
 6OY  H9    C9   C8    112.37  3.000
 6OY  H9A   C9   N     111.23  3.000
 6OY  H9    C9   N     111.14  3.000
 6OY  C8    C9   N     102.18  3.000
 6OY  C7    C10  O2    126.44  3.000
 6OY  C7    C10  N     107.63  3.000
 6OY  O2    C10  N     125.92  3.000
 6OY  H12   C12  C13   110.87  3.000
 6OY  H12   C12  C11   109.93  3.000
 6OY  C13   C12  C11   111.04  3.000
 6OY  H12   C12  N2    110.50  3.000
 6OY  C13   C12  N2    103.45  3.000
 6OY  C11   C12  N2    110.92  3.000
 6OY  H13A  C13  H13   107.41  3.000
 6OY  H13A  C13  C14   110.69  3.000
 6OY  H13   C13  C14   112.76  3.000
 6OY  H13A  C13  C12   109.14  3.000
 6OY  H13   C13  C12   112.95  3.000
 6OY  C14   C13  C12   103.86  3.000
 6OY  H14   C14  C26   108.76  3.000
 6OY  H14   C14  C15   107.75  3.000
 6OY  C26   C14  C15   113.98  3.000
 6OY  H14   C14  C13   108.45  3.000
 6OY  C26   C14  C13   115.01  3.000
 6OY  C15   C14  C13   102.49  3.000
 6OY  H15A  C15  H15   108.19  3.000
 6OY  H15A  C15  C14   111.12  3.000
 6OY  H15   C15  C14   111.32  3.000
 6OY  H15A  C15  N2    112.05  3.000
 6OY  H15   C15  N2    110.79  3.000
 6OY  C14   C15  N2    103.36  3.000
 6OY  H17   C17  C18   108.65  3.000
 6OY  H17   C17  C16   111.85  3.000
 6OY  C18   C17  C16   110.44  3.000
 6OY  H17   C17  N3    106.99  3.000
 6OY  C18   C17  N3    111.90  3.000
 6OY  C16   C17  N3    106.99  3.000
 6OY  H18   C18  C20   108.68  3.000
 6OY  H18   C18  C19   108.57  3.000
 6OY  C20   C18  C19   110.43  3.000
 6OY  H18   C18  C17   107.67  3.000
 6OY  C20   C18  C17   110.91  3.000
 6OY  C19   C18  C17   110.50  3.000
 6OY  H19B  C19  H19A  107.41  3.000
 6OY  H19B  C19  H19   107.88  3.000
 6OY  H19A  C19  H19   107.40  3.000
 6OY  H19B  C19  C18   112.94  3.000
 6OY  H19A  C19  C18   110.24  3.000
 6OY  H19   C19  C18   110.74  3.000
 6OY  H20B  C20  H20A  107.66  3.000
 6OY  H20B  C20  H20   108.13  3.000
 6OY  H20A  C20  H20   107.35  3.000
 6OY  H20B  C20  C18   111.08  3.000
 6OY  H20A  C20  C18   110.10  3.000
 6OY  H20   C20  C18   112.32  3.000
 6OY  C23   C22  C21   126.50  3.000
 6OY  C23   C22  N4    111.49  3.000
 6OY  C21   C22  N4    122.01  3.000
 6OY  H23   C23  C24   128.07  3.000
 6OY  H23   C23  C22   128.45  3.000
 6OY  C24   C23  C22   103.48  3.000
 6OY  C25   C24  C23   133.41  3.000
 6OY  C25   C24  O6    117.85  3.000
 6OY  C23   C24  O6    108.74  3.000
 6OY  H25B  C25  H25A  107.60  3.000
 6OY  H25B  C25  H25   108.36  3.000
 6OY  H25A  C25  H25   108.34  3.000
 6OY  H25B  C25  C24   110.39  3.000
 6OY  H25A  C25  C24   110.55  3.000
 6OY  H25   C25  C24   111.47  3.000
 6OY  C31   C26  C27   118.47  3.000
 6OY  C31   C26  C14   121.17  3.000
 6OY  C27   C26  C14   120.36  3.000
 6OY  H27   C27  C28   119.65  3.000
 6OY  H27   C27  C26   119.40  3.000
 6OY  C28   C27  C26   120.95  3.000
 6OY  H28   C28  C29   120.18  3.000
 6OY  H28   C28  C27   119.75  3.000
 6OY  C29   C28  C27   120.07  3.000
 6OY  H29   C29  C30   120.20  3.000
 6OY  H29   C29  C28   120.30  3.000
 6OY  C30   C29  C28   119.50  3.000
 6OY  H30   C30  C31   119.74  3.000
 6OY  H30   C30  C29   120.05  3.000
 6OY  C31   C30  C29   120.21  3.000
 6OY  H31   C31  C30   119.20  3.000
 6OY  H31   C31  C26   120.00  3.000
 6OY  C30   C31  C26   120.80  3.000
 6OY  C12   C11  O3    121.72  3.000
 6OY  C12   C11  N1    113.81  3.000
 6OY  O3    C11  N1    124.34  3.000
 6OY  C17   C16  O4    119.52  3.000
 6OY  C17   C16  N2    118.74  3.000
 6OY  O4    C16  N2    121.74  3.000
 6OY  C22   C21  O5    119.68  3.000
 6OY  C22   C21  N3    114.99  3.000
 6OY  O5    C21  N3    125.33  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
 6OY  CONST_01  C23  C24  O6   N4     0.00   0.0  0
 6OY  CONST_02  C24  C23  C22  N4     0.00   0.0  0
 6OY  CONST_03  C23  C22  N4   O6     0.00   0.0  0
 6OY  CONST_04  C22  C23  C24  O6     0.00   0.0  0
 6OY  CONST_05  C24  O6   N4   C22    0.00   0.0  0
 6OY  CONST_06  C29  C28  C27  C26    0.00   0.0  0
 6OY  CONST_07  C29  C30  C31  C26    0.00   0.0  0
 6OY  CONST_08  C30  C31  C26  C27    0.00   0.0  0
 6OY  CONST_09  C30  C29  C28  C27    0.00   0.0  0
 6OY  CONST_10  C31  C26  C27  C28    0.00   0.0  0
 6OY  CONST_11  C31  C30  C29  C28    0.00   0.0  0
 6OY  CONST_12  C28  C27  C26  C14  180.00   0.0  0
 6OY  CONST_13  C30  C31  C26  C14  180.00   0.0  0
 6OY  CONST_14  C9   N    C10  C7     0.00   0.0  0
 6OY  CONST_15  C25  C24  O6   N4   180.00   0.0  0
 6OY  CONST_16  C21  C22  N4   O6   180.00   0.0  0
 6OY  CONST_17  C24  C23  C22  C21  180.00   0.0  0
 6OY  CONST_18  C25  C24  C23  C22  180.00   0.0  0
 6OY  CONST_19  C9   N    C10  O2   180.00   0.0  0
 6OY  CONST_20  H23  C23  C22  N4   180.00   0.0  0
 6OY  CONST_21  H27  C27  C26  C14    0.00   0.0  0
 6OY  CONST_22  H31  C31  C26  C14    0.00   0.0  0
 6OY  CONST_23  H28  C28  C27  C26  180.00   0.0  0
 6OY  CONST_24  H30  C30  C31  C26  180.00   0.0  0
 6OY  CONST_25  H29  C29  C28  C27  180.00   0.0  0
 6OY  CONST_26  HN   N    C10  C7   180.00   0.0  0
 6OY  CONST_27  C12  N2   C16  O4     0.00   0.0  0
 6OY  CONST_28  C15  N2   C16  O4   180.00   0.0  0
 6OY  CONST_29  C17  C16  N2   C12  180.00   0.0  0
 6OY  CONST_30  C17  C16  N2   C15    0.00   0.0  0
 6OY  CONST_31  C12  C11  N1   C5   180.00   0.0  0
 6OY  CONST_32  C22  C21  N3   C17  180.00   0.0  0
 6OY  CONST_33  HN1  N1   C11  C12    0.00   0.0  0
 6OY  CONST_34  HN3  N3   C21  C22    0.00   0.0  0
 6OY  CONST_35  C5   N1   C11  O3     0.00   0.0  0
 6OY  CONST_36  C17  N3   C21  O5     0.00   0.0  0
 6OY  Var_01    C7   C8   C9   N    -26.80  30.0  1
 6OY  Var_02    C10  N    C9   C8    17.74  30.0  1
 6OY  Var_03    C14  C15  N2   C12  -15.76  30.0  1
 6OY  Var_04    N4   C22  C21  N3     1.43  30.0  2
 6OY  Var_05    H25  C25  C24  O6    -2.01  30.0  2
 6OY  Var_06    C4   C3   C2   O    179.82  30.0  3
 6OY  Var_07    O1   C2   O    C1     0.36  30.0  3
 6OY  Var_08    C5   C4   C3   C2   178.62  30.0  3
 6OY  Var_09    H    C    C1   O     61.43  30.0  3
 6OY  Var_10    H1   C1   O    C2    59.52  30.0  3
 6OY  Var_11    H19  C19  C18  C17   65.17  30.0  3
 6OY  Var_12    H20  C20  C18  C17   61.62  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
 6OY  chir_01  C5   N1   C4   C6   positiv
 6OY  chir_02  C7   C6   C8   C10  positiv
 6OY  chir_03  C12  N2   C11  C13  positiv
 6OY  chir_04  C14  C26  C15  C13  negativ
 6OY  chir_05  C17  N3   C16  C18  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
 6OY  plan-1  O    0.020
 6OY  plan-1  C2   0.020
 6OY  plan-1  C3   0.020
 6OY  plan-1  O1   0.020
 6OY  plan-2  N4   0.020
 6OY  plan-2  O6   0.020
 6OY  plan-2  C22  0.020
 6OY  plan-2  C23  0.020
 6OY  plan-2  C24  0.020
 6OY  plan-2  C25  0.020
 6OY  plan-2  H23  0.020
 6OY  plan-2  C21  0.020
 6OY  plan-3  C14  0.020
 6OY  plan-3  C26  0.020
 6OY  plan-3  C27  0.020
 6OY  plan-3  C28  0.020
 6OY  plan-3  C29  0.020
 6OY  plan-3  C30  0.020
 6OY  plan-3  C31  0.020
 6OY  plan-3  H27  0.020
 6OY  plan-3  H28  0.020
 6OY  plan-3  H29  0.020
 6OY  plan-3  H30  0.020
 6OY  plan-3  H31  0.020
 6OY  plan-4  N3   0.020
 6OY  plan-4  O5   0.020
 6OY  plan-4  C17  0.020
 6OY  plan-4  C22  0.020
 6OY  plan-4  HN3  0.020
 6OY  plan-4  C21  0.020
 6OY  plan-5  N1   0.020
 6OY  plan-5  O3   0.020
 6OY  plan-5  C5   0.020
 6OY  plan-5  C12  0.020
 6OY  plan-5  HN1  0.020
 6OY  plan-5  C11  0.020
 6OY  plan-6  N2   0.020
 6OY  plan-6  O4   0.020
 6OY  plan-6  C12  0.020
 6OY  plan-6  C15  0.020
 6OY  plan-6  C17  0.020
 6OY  plan-6  C16  0.020
 6OY  plan-7  N    0.020
 6OY  plan-7  C7   0.020
 6OY  plan-7  C9   0.020
 6OY  plan-7  C10  0.020
 6OY  plan-7  HN   0.020
 6OY  plan-7  O2   0.020

