# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 15:57:13 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=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
 ZY0  ZY0  N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carboxamide  ligand  79  44  .  2021-08-25  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZY0
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
 ZY0  C1    C  CR66  0   0.077    4.3128  -1.6100  -0.9349
 ZY0  C2    C  CR16  0  -0.407    3.1492  -0.8145  -0.8632
 ZY0  C3    C  CR6   0  -0.017    2.9826   0.1084   0.1370
 ZY0  C4    C  CR16  0  -0.334    4.0006   0.2902   1.0960
 ZY0  C5    C  CR6   0   0.347    5.1335  -0.4738   1.0702
 ZY0  C6    C  CR66  0   0.163    5.3146  -1.4563   0.0563
 ZY0  C7    C  C     0   0.555    1.7846   1.0035   0.2093
 ZY0  N8    N  NH1   0  -0.652    0.6442   0.4869  -0.2777
 ZY0  O9    O  O     0  -0.477    1.8744   2.1205   0.6969
 ZY0  C10   C  CH1   0  -0.086   -0.5784   1.2364  -0.4603
 ZY0  C11   C  CH2   0  -0.552   -0.7920   1.5710  -1.9466
 ZY0  C12   C  CH1   0  -0.001   -1.7416   0.4552   0.1681
 ZY0  O13   O  OH1   0  -0.662   -1.8046  -0.8722  -0.3179
 ZY0  C14   C  CR6   0   0.157    0.4145   2.2243  -2.5575
 ZY0  C15   C  CH2   0  -0.290   -3.0728   1.1769   0.0223
 ZY0  N16   N  NH1   0  -0.599   -4.0887   0.5598   0.8511
 ZY0  C17   C  CH2   0  -0.315   -5.3774   1.2094   0.7171
 ZY0  C18   C  CR16  0  -0.319    1.2933   1.5030  -3.3597
 ZY0  C19   C  CR16  0  -0.242    2.4234   2.1043  -3.8993
 ZY0  C20   C  CR16  0  -0.269    2.6915   3.4410  -3.6409
 ZY0  C21   C  CR16  0  -0.240    1.8209   4.1711  -2.8411
 ZY0  C22   C  CR16  0  -0.286    0.6944   3.5652  -2.3050
 ZY0  C9    C  CR6   0   0.234    4.5221  -2.5802  -1.9563
 ZY0  C24   C  CH2   0  -0.483    8.2475  -0.0436   2.9890
 ZY0  C25   C  CH2   0  -0.586    7.1961  -0.1213   4.0900
 ZY0  C26   C  C     0   0.519    5.9361  -0.5370   3.3638
 ZY0  N27   N  NT    0  -0.575    6.1334  -0.3033   2.0422
 ZY0  C28   C  CH2   0  -0.270    7.4335   0.2796   1.7374
 ZY0  C30   C  CR16  0  -0.063    6.6029  -3.0866  -0.8634
 ZY0  N1    N  N     0  -0.420    6.4407  -2.1992   0.0813
 ZY0  C33   C  CH2   0  -0.536    3.5452  -2.7828  -3.0770
 ZY0  C34   C  CR6   0  -0.172   -8.6185  -0.3234   1.9698
 ZY0  C35   C  CR16  0  -0.303   -8.3293  -0.5556   3.3057
 ZY0  C36   C  CR16  0  -0.224   -7.0726  -0.2202   3.7955
 ZY0  C37   C  CR16  0  -0.280   -6.1206   0.3393   2.9613
 ZY0  C38   C  CR6   0   0.105   -6.4057   0.5785   1.6167
 ZY0  C39   C  CR16  0  -0.341   -7.6583   0.2369   1.1297
 ZY0  F3    F  F     0  -0.303  -10.8166  -1.1169   2.3066
 ZY0  F1    F  F     0  -0.315  -10.5217   0.3627   0.7731
 ZY0  F2    F  F     0  -0.316   -9.8416  -1.6506   0.4644
 ZY0  C13   C  CR16  0  -0.400    5.6798  -3.3111  -1.8999
 ZY0  H2    H  HCR6  0   0.248    2.3968  -0.9220  -1.6328
 ZY0  H4    H  HCR6  0   0.270    3.8829   1.0497   1.8573
 ZY0  H8    H  HNH1  0   0.398    0.6281  -0.4781  -0.5681
 ZY0  H10   H  HCH1  0   0.268   -0.4757   2.1693   0.0958
 ZY0  H111  H  HCH2  0   0.243   -1.0375   0.6624  -2.5042
 ZY0  H112  H  HCH2  0   0.268   -1.6528   2.2376  -2.0346
 ZY0  H12   H  HCH1  0   0.248   -1.5256   0.3624   1.2366
 ZY0  H13   H  HOH1  0   0.449   -2.1508  -0.8622  -1.2170
 ZY0  H151  H  HCH2  0   0.238   -2.9464   2.2162   0.3408
 ZY0  H152  H  HCH2  0   0.207   -3.3665   1.2136  -1.0402
 ZY0  H18   H  HCR6  0   0.243    1.0851   0.4609  -3.5757
 ZY0  H22   H  HCR6  0   0.242    0.0206   4.1440  -1.6838
 ZY0  H16   H  HNH1  0   0.345   -4.1853  -0.4137   0.5864
 ZY0  H171  H  HCH2  0   0.246   -5.2556   2.2603   0.9999
 ZY0  H172  H  HCH2  0   0.219   -5.7525   1.2155  -0.3173
 ZY0  H19   H  HCR6  0   0.250    3.0922   1.5291  -4.5269
 ZY0  H20   H  HCR6  0   0.252    3.5694   3.9125  -4.0631
 ZY0  H21   H  HCR6  0   0.251    2.0192   5.2154  -2.6363
 ZY0  H331  H  HCH2  0   0.266    3.7213  -3.7640  -3.5200
 ZY0  H332  H  HCH2  0   0.252    2.5223  -2.8032  -2.6948
 ZY0  HA    H  HCR6  0   0.269    5.8923  -4.0657  -2.6462
 ZY0  H251  H  HCH2  0   0.275    7.4371  -0.8157   4.8935
 ZY0  H252  H  HCH2  0   0.275    7.0127   0.8565   4.5461
 ZY0  H30   H  HCR6  0   0.268    7.5118  -3.6779  -0.8264
 ZY0  H321  H  HCH3  0   0.238    4.6754  -1.7223  -4.5991
 ZY0  H322  H  HCH3  0   0.244    2.9567  -1.8865  -4.9575
 ZY0  H323  H  HCH3  0   0.226    3.5036  -0.7109  -3.7635
 ZY0  H35   H  HCR6  0   0.270   -9.0612  -0.9921   3.9712
 ZY0  H39   H  HCR6  0   0.268   -7.8802   0.4128   0.0833
 ZY0  H36   H  HCR6  0   0.266   -6.8422  -0.3988   4.8373
 ZY0  H37   H  HCR6  0   0.258   -5.1434   0.5937   3.3513
 ZY0  H241  H  HCH2  0   0.257    9.0199   0.6992   3.1768
 ZY0  H242  H  HCH2  0   0.251    8.7335  -1.0127   2.8697
 ZY0  H281  H  HCH2  0   0.244    7.3341   1.3574   1.5784
 ZY0  H282  H  HCH2  0   0.259    7.8545  -0.1625   0.8369
 ZY0  O1    O  O     0  -0.482    4.9166  -0.9828   3.8564
 ZY0  C8    C  CT    0   1.051   -9.9488  -0.6827   1.3885
 ZY0  C32   C  CH3   0  -0.664    3.6781  -1.7117  -4.1597

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
 ZY0  C1   C2    aromatic  1.411  0.020  1.411
 ZY0  C1   C6    aromatic  1.418  0.020  1.418
 ZY0  C1   C9    aromatic  1.424  0.020  1.424
 ZY0  C2   C3    aromatic  1.371  0.020  1.371
 ZY0  C3   C4    aromatic  1.410  0.020  1.410
 ZY0  C3   C7    single    1.497  0.020  1.497
 ZY0  C4   C5    aromatic  1.367  0.020  1.367
 ZY0  C5   C6    aromatic  1.423  0.020  1.423
 ZY0  C5   N27   single    1.405  0.020  1.405
 ZY0  C6   N1    aromatic  1.349  0.020  1.349
 ZY0  C7   N8    single    1.343  0.020  1.343
 ZY0  C7   O9    double    1.222  0.020  1.222
 ZY0  N8   C10   single    1.446  0.020  1.446
 ZY0  C10  C11   single    1.538  0.020  1.538
 ZY0  C10  C12   single    1.536  0.020  1.536
 ZY0  C11  C14   single    1.502  0.020  1.502
 ZY0  C12  O13   single    1.415  0.020  1.415
 ZY0  C12  C15   single    1.521  0.020  1.521
 ZY0  C14  C18   aromatic  1.391  0.020  1.391
 ZY0  C14  C22   aromatic  1.393  0.020  1.393
 ZY0  C15  N16   single    1.449  0.020  1.449
 ZY0  N16  C17   single    1.449  0.020  1.449
 ZY0  C17  C38   single    1.505  0.020  1.505
 ZY0  C18  C19   aromatic  1.389  0.020  1.389
 ZY0  C19  C20   aromatic  1.388  0.020  1.388
 ZY0  C20  C21   aromatic  1.389  0.020  1.389
 ZY0  C21  C22   aromatic  1.387  0.020  1.387
 ZY0  C9   C33   single    1.500  0.020  1.500
 ZY0  C9   C13   aromatic  1.370  0.020  1.370
 ZY0  C24  C25   single    1.524  0.020  1.524
 ZY0  C24  C28   single    1.528  0.020  1.528
 ZY0  C25  C26   single    1.512  0.020  1.512
 ZY0  C26  N27   single    1.356  0.020  1.356
 ZY0  C26  O1    double    1.217  0.020  1.217
 ZY0  N27  C28   single    1.457  0.020  1.457
 ZY0  C30  N1    aromatic  1.306  0.020  1.306
 ZY0  C30  C13   aromatic  1.406  0.020  1.406
 ZY0  C32  C33   single    1.529  0.020  1.529
 ZY0  C34  C35   aromatic  1.386  0.020  1.386
 ZY0  C34  C39   aromatic  1.393  0.020  1.393
 ZY0  C34  C8    single    1.496  0.020  1.496
 ZY0  C35  C36   aromatic  1.390  0.020  1.390
 ZY0  C36  C37   aromatic  1.384  0.020  1.384
 ZY0  C37  C38   aromatic  1.395  0.020  1.395
 ZY0  C38  C39   aromatic  1.387  0.020  1.387
 ZY0  C8   F3    single    1.336  0.020  1.336
 ZY0  C8   F1    single    1.342  0.020  1.342
 ZY0  C8   F2    single    1.343  0.020  1.343
 ZY0  C2   H2    single    0.930  0.020  1.080
 ZY0  C4   H4    single    0.930  0.020  1.080
 ZY0  N8   H8    single    0.860  0.020  1.020
 ZY0  C10  H10   single    0.970  0.020  1.090
 ZY0  C11  H111  single    0.970  0.020  1.090
 ZY0  C11  H112  single    0.970  0.020  1.090
 ZY0  C12  H12   single    0.970  0.020  1.090
 ZY0  O13  H13   single    0.850  0.020  0.980
 ZY0  C15  H151  single    0.970  0.020  1.090
 ZY0  C15  H152  single    0.970  0.020  1.090
 ZY0  C18  H18   single    0.930  0.020  1.080
 ZY0  C22  H22   single    0.930  0.020  1.080
 ZY0  N16  H16   single    0.890  0.020  1.040
 ZY0  C17  H171  single    0.970  0.020  1.090
 ZY0  C17  H172  single    0.970  0.020  1.090
 ZY0  C19  H19   single    0.930  0.020  1.080
 ZY0  C20  H20   single    0.930  0.020  1.080
 ZY0  C21  H21   single    0.930  0.020  1.080
 ZY0  C33  H331  single    0.970  0.020  1.090
 ZY0  C33  H332  single    0.970  0.020  1.090
 ZY0  C13  HA    single    0.930  0.020  1.080
 ZY0  C24  H241  single    0.970  0.020  1.090
 ZY0  C24  H242  single    0.970  0.020  1.090
 ZY0  C25  H251  single    0.970  0.020  1.090
 ZY0  C25  H252  single    0.970  0.020  1.090
 ZY0  C28  H281  single    0.970  0.020  1.090
 ZY0  C28  H282  single    0.970  0.020  1.090
 ZY0  C30  H30   single    0.930  0.020  1.080
 ZY0  C32  H321  single    0.970  0.020  1.090
 ZY0  C32  H322  single    0.970  0.020  1.090
 ZY0  C32  H323  single    0.970  0.020  1.090
 ZY0  C35  H35   single    0.930  0.020  1.080
 ZY0  C39  H39   single    0.930  0.020  1.080
 ZY0  C36  H36   single    0.930  0.020  1.080
 ZY0  C37  H37   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
 ZY0  C9    C1   C6    118.13  3.000
 ZY0  C9    C1   C2    122.79  3.000
 ZY0  C6    C1   C2    119.08  3.000
 ZY0  H2    C2   C3    120.09  3.000
 ZY0  H2    C2   C1    118.77  3.000
 ZY0  C3    C2   C1    121.11  3.000
 ZY0  C7    C3   C4    117.88  3.000
 ZY0  C7    C3   C2    122.34  3.000
 ZY0  C4    C3   C2    119.67  3.000
 ZY0  H4    C4   C5    119.74  3.000
 ZY0  H4    C4   C3    119.37  3.000
 ZY0  C5    C4   C3    120.90  3.000
 ZY0  N27   C5   C6    119.08  3.000
 ZY0  N27   C5   C4    120.60  3.000
 ZY0  C6    C5   C4    120.32  3.000
 ZY0  N1    C6   C5    118.23  3.000
 ZY0  N1    C6   C1    122.89  3.000
 ZY0  C5    C6   C1    118.88  3.000
 ZY0  O9    C7   N8    123.96  3.000
 ZY0  O9    C7   C3    120.46  3.000
 ZY0  N8    C7   C3    115.58  3.000
 ZY0  H8    N8   C10   116.52  3.000
 ZY0  H8    N8   C7    119.09  3.000
 ZY0  C10   N8   C7    124.36  3.000
 ZY0  H10   C10  C12   107.32  3.000
 ZY0  H10   C10  C11   108.63  3.000
 ZY0  C12   C10  C11   113.63  3.000
 ZY0  H10   C10  N8    107.42  3.000
 ZY0  C12   C10  N8    108.98  3.000
 ZY0  C11   C10  N8    110.63  3.000
 ZY0  H112  C11  H111  106.80  3.000
 ZY0  H112  C11  C14   109.56  3.000
 ZY0  H111  C11  C14   109.53  3.000
 ZY0  H112  C11  C10   108.66  3.000
 ZY0  H111  C11  C10   110.05  3.000
 ZY0  C14   C11  C10   112.09  3.000
 ZY0  H12   C12  C15   107.86  3.000
 ZY0  H12   C12  O13   105.35  3.000
 ZY0  C15   C12  O13   111.91  3.000
 ZY0  H12   C12  C10   107.05  3.000
 ZY0  C15   C12  C10   112.48  3.000
 ZY0  O13   C12  C10   111.74  3.000
 ZY0  H13   O13  C12   109.07  3.000
 ZY0  C22   C14  C18   118.47  3.000
 ZY0  C22   C14  C11   120.43  3.000
 ZY0  C18   C14  C11   121.09  3.000
 ZY0  H152  C15  H151  106.23  3.000
 ZY0  H152  C15  N16   112.24  3.000
 ZY0  H151  C15  N16   108.60  3.000
 ZY0  H152  C15  C12   109.95  3.000
 ZY0  H151  C15  C12   108.75  3.000
 ZY0  N16   C15  C12   110.89  3.000
 ZY0  H16   N16  C17   108.76  3.000
 ZY0  H16   N16  C15   109.06  3.000
 ZY0  C17   N16  C15   112.31  3.000
 ZY0  H172  C17  H171  105.98  3.000
 ZY0  H172  C17  C38   109.35  3.000
 ZY0  H171  C17  C38   108.90  3.000
 ZY0  H172  C17  N16   113.11  3.000
 ZY0  H171  C17  N16   107.90  3.000
 ZY0  C38   C17  N16   111.37  3.000
 ZY0  H18   C18  C19   119.65  3.000
 ZY0  H18   C18  C14   119.46  3.000
 ZY0  C19   C18  C14   120.88  3.000
 ZY0  H19   C19  C20   120.03  3.000
 ZY0  H19   C19  C18   119.85  3.000
 ZY0  C20   C19  C18   120.12  3.000
 ZY0  H20   C20  C21   120.26  3.000
 ZY0  H20   C20  C19   120.25  3.000
 ZY0  C21   C20  C19   119.49  3.000
 ZY0  H21   C21  C22   119.81  3.000
 ZY0  H21   C21  C20   120.07  3.000
 ZY0  C22   C21  C20   120.12  3.000
 ZY0  H22   C22  C21   119.55  3.000
 ZY0  H22   C22  C14   119.54  3.000
 ZY0  C21   C22  C14   120.91  3.000
 ZY0  C13   C9   C33   120.58  3.000
 ZY0  C13   C9   C1    117.26  3.000
 ZY0  C33   C9   C1    122.14  3.000
 ZY0  H242  C24  H241  108.01  3.000
 ZY0  H242  C24  C28   109.62  3.000
 ZY0  H241  C24  C28   112.04  3.000
 ZY0  H242  C24  C25   109.94  3.000
 ZY0  H241  C24  C25   113.56  3.000
 ZY0  C28   C24  C25   103.59  3.000
 ZY0  H252  C25  H251  107.41  3.000
 ZY0  H252  C25  C26   107.82  3.000
 ZY0  H251  C25  C26   111.30  3.000
 ZY0  H252  C25  C24   111.78  3.000
 ZY0  H251  C25  C24   114.38  3.000
 ZY0  C26   C25  C24   103.99  3.000
 ZY0  O1    C26  N27   125.40  3.000
 ZY0  O1    C26  C25   127.17  3.000
 ZY0  N27   C26  C25   107.41  3.000
 ZY0  C28   N27  C26   113.73  3.000
 ZY0  C28   N27  C5    122.61  3.000
 ZY0  C26   N27  C5    123.34  3.000
 ZY0  H282  C28  H281  108.37  3.000
 ZY0  H282  C28  N27   110.85  3.000
 ZY0  H281  C28  N27   110.09  3.000
 ZY0  H282  C28  C24   112.71  3.000
 ZY0  H281  C28  C24   112.08  3.000
 ZY0  N27   C28  C24   102.67  3.000
 ZY0  H30   C30  C13   119.22  3.000
 ZY0  H30   C30  N1    116.72  3.000
 ZY0  C13   C30  N1    124.07  3.000
 ZY0  C30   N1   C6    117.66  3.000
 ZY0  H332  C33  H331  106.05  3.000
 ZY0  H332  C33  C32   110.02  3.000
 ZY0  H331  C33  C32   109.18  3.000
 ZY0  H332  C33  C9    110.54  3.000
 ZY0  H331  C33  C9    108.64  3.000
 ZY0  C32   C33  C9    112.20  3.000
 ZY0  C8    C34  C39   118.37  3.000
 ZY0  C8    C34  C35   121.32  3.000
 ZY0  C39   C34  C35   120.30  3.000
 ZY0  H35   C35  C36   119.50  3.000
 ZY0  H35   C35  C34   121.30  3.000
 ZY0  C36   C35  C34   119.20  3.000
 ZY0  H36   C36  C37   120.05  3.000
 ZY0  H36   C36  C35   119.49  3.000
 ZY0  C37   C36  C35   120.47  3.000
 ZY0  H37   C37  C38   119.44  3.000
 ZY0  H37   C37  C36   119.92  3.000
 ZY0  C38   C37  C36   120.64  3.000
 ZY0  C39   C38  C37   118.74  3.000
 ZY0  C39   C38  C17   120.70  3.000
 ZY0  C37   C38  C17   120.55  3.000
 ZY0  H39   C39  C38   118.94  3.000
 ZY0  H39   C39  C34   120.41  3.000
 ZY0  C38   C39  C34   120.65  3.000
 ZY0  HA    C13  C30   119.39  3.000
 ZY0  HA    C13  C9    120.62  3.000
 ZY0  C30   C13  C9    119.99  3.000
 ZY0  F2    C8   F1    106.27  3.000
 ZY0  F2    C8   F3    106.89  3.000
 ZY0  F1    C8   F3    106.93  3.000
 ZY0  F2    C8   C34   111.70  3.000
 ZY0  F1    C8   C34   111.78  3.000
 ZY0  F3    C8   C34   112.88  3.000
 ZY0  H323  C32  H322  107.89  3.000
 ZY0  H323  C32  H321  107.57  3.000
 ZY0  H322  C32  H321  108.01  3.000
 ZY0  H323  C32  C33   111.83  3.000
 ZY0  H322  C32  C33   110.40  3.000
 ZY0  H321  C32  C33   110.99  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
 ZY0  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ZY0  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ZY0  CONST_03  C30   N1   C6   C1      0.00   0.0  0
 ZY0  CONST_04  C30   C13  C9   C1      0.00   0.0  0
 ZY0  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 ZY0  CONST_06  N1    C6   C1   C2    180.00   0.0  0
 ZY0  CONST_07  C13   C9   C1   C2    180.00   0.0  0
 ZY0  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 ZY0  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 ZY0  CONST_10  C9    C1   C2   C3    180.00   0.0  0
 ZY0  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 ZY0  CONST_12  N1    C6   C5   C4    180.00   0.0  0
 ZY0  CONST_13  C9    C1   C6   C5    180.00   0.0  0
 ZY0  CONST_14  C30   N1   C6   C5    180.00   0.0  0
 ZY0  CONST_15  C13   C9   C1   C6      0.00   0.0  0
 ZY0  CONST_16  C13   C30  N1   C6      0.00   0.0  0
 ZY0  CONST_17  C20   C19  C18  C14     0.00   0.0  0
 ZY0  CONST_18  C20   C21  C22  C14     0.00   0.0  0
 ZY0  CONST_19  C21   C22  C14  C18     0.00   0.0  0
 ZY0  CONST_20  C21   C20  C19  C18     0.00   0.0  0
 ZY0  CONST_21  C22   C14  C18  C19     0.00   0.0  0
 ZY0  CONST_22  C22   C21  C20  C19     0.00   0.0  0
 ZY0  CONST_23  N1    C6   C1   C9      0.00   0.0  0
 ZY0  CONST_24  N1    C30  C13  C9      0.00   0.0  0
 ZY0  CONST_25  C37   C36  C35  C34     0.00   0.0  0
 ZY0  CONST_26  C37   C38  C39  C34     0.00   0.0  0
 ZY0  CONST_27  C38   C39  C34  C35     0.00   0.0  0
 ZY0  CONST_28  C38   C37  C36  C35     0.00   0.0  0
 ZY0  CONST_29  C39   C34  C35  C36     0.00   0.0  0
 ZY0  CONST_30  C39   C38  C37  C36     0.00   0.0  0
 ZY0  CONST_31  N27   C5   C6   C1    180.00   0.0  0
 ZY0  CONST_32  N27   C5   C4   C3    180.00   0.0  0
 ZY0  CONST_33  N1    C6   C5   N27     0.00   0.0  0
 ZY0  CONST_34  C25   C26  N27  C5    180.00   0.0  0
 ZY0  CONST_35  C28   N27  C26  C25     0.00   0.0  0
 ZY0  CONST_36  C7    C3   C2   C1    180.00   0.0  0
 ZY0  CONST_37  C33   C9   C1   C2      0.00   0.0  0
 ZY0  CONST_38  C7    C3   C4   C5    180.00   0.0  0
 ZY0  CONST_39  C33   C9   C1   C6    180.00   0.0  0
 ZY0  CONST_40  C19   C18  C14  C11   180.00   0.0  0
 ZY0  CONST_41  C21   C22  C14  C11   180.00   0.0  0
 ZY0  CONST_42  C36   C37  C38  C17   180.00   0.0  0
 ZY0  CONST_43  C34   C39  C38  C17   180.00   0.0  0
 ZY0  CONST_44  C33   C9   C13  C30   180.00   0.0  0
 ZY0  CONST_45  C8    C34  C35  C36   180.00   0.0  0
 ZY0  CONST_46  C8    C34  C39  C38   180.00   0.0  0
 ZY0  CONST_47  O1    C26  N27  C5      0.00   0.0  0
 ZY0  CONST_48  O1    C26  N27  C28   180.00   0.0  0
 ZY0  CONST_49  HA    C13  C9   C1    180.00   0.0  0
 ZY0  CONST_50  H4    C4   C3   C2    180.00   0.0  0
 ZY0  CONST_51  H2    C2   C3   C4    180.00   0.0  0
 ZY0  CONST_52  H30   C30  N1   C6    180.00   0.0  0
 ZY0  CONST_53  H19   C19  C18  C14   180.00   0.0  0
 ZY0  CONST_54  H21   C21  C22  C14   180.00   0.0  0
 ZY0  CONST_55  H22   C22  C14  C18   180.00   0.0  0
 ZY0  CONST_56  H20   C20  C19  C18   180.00   0.0  0
 ZY0  CONST_57  H18   C18  C19  C20   180.00   0.0  0
 ZY0  CONST_58  H36   C36  C35  C34   180.00   0.0  0
 ZY0  CONST_59  H39   C39  C34  C35   180.00   0.0  0
 ZY0  CONST_60  H37   C37  C36  C35   180.00   0.0  0
 ZY0  CONST_61  H35   C35  C36  C37   180.00   0.0  0
 ZY0  CONST_62  C10   N8   C7   C3    180.00   0.0  0
 ZY0  CONST_63  H8    N8   C7   C3      0.00   0.0  0
 ZY0  CONST_64  C10   N8   C7   O9      0.00   0.0  0
 ZY0  Var_01    C26   N27  C5   C4     63.36  30.0  2
 ZY0  Var_02    C24   C28  N27  C5   -167.45  30.0  1
 ZY0  Var_03    N27   C26  C25  C24   -17.06  30.0  1
 ZY0  Var_04    N27   C28  C24  C25   -27.85  30.0  1
 ZY0  Var_05    C28   C24  C25  C26    27.59  30.0  1
 ZY0  Var_06    C32   C33  C9   C1     78.41  30.0  2
 ZY0  Var_07    N8    C7   C3   C2     31.31  30.0  2
 ZY0  Var_08    C18   C14  C11  C10   101.80  30.0  2
 ZY0  Var_09    C37   C38  C17  N16    48.36  30.0  2
 ZY0  Var_10    F3    C8   C34  C35     5.63  30.0  2
 ZY0  Var_11    C38   C17  N16  C15  -178.30  30.0  3
 ZY0  Var_12    H321  C32  C33  C9     60.27  30.0  3
 ZY0  Var_13    C17   N16  C15  C12  -178.96  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
 ZY0  chir_01  C10  N8   C11  C12  negativ
 ZY0  chir_02  C12  O13  C10  C15  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
 ZY0  plan-1  C11  0.020
 ZY0  plan-1  C14  0.020
 ZY0  plan-1  C18  0.020
 ZY0  plan-1  C19  0.020
 ZY0  plan-1  C20  0.020
 ZY0  plan-1  C21  0.020
 ZY0  plan-1  C22  0.020
 ZY0  plan-1  H18  0.020
 ZY0  plan-1  H22  0.020
 ZY0  plan-1  H19  0.020
 ZY0  plan-1  H20  0.020
 ZY0  plan-1  H21  0.020
 ZY0  plan-2  C17  0.020
 ZY0  plan-2  C34  0.020
 ZY0  plan-2  C35  0.020
 ZY0  plan-2  C36  0.020
 ZY0  plan-2  C37  0.020
 ZY0  plan-2  C38  0.020
 ZY0  plan-2  C39  0.020
 ZY0  plan-2  H35  0.020
 ZY0  plan-2  H39  0.020
 ZY0  plan-2  H36  0.020
 ZY0  plan-2  H37  0.020
 ZY0  plan-2  C8   0.020
 ZY0  plan-3  C1   0.020
 ZY0  plan-3  C2   0.020
 ZY0  plan-3  C3   0.020
 ZY0  plan-3  C4   0.020
 ZY0  plan-3  C5   0.020
 ZY0  plan-3  C6   0.020
 ZY0  plan-3  C7   0.020
 ZY0  plan-3  C9   0.020
 ZY0  plan-3  N27  0.020
 ZY0  plan-3  C30  0.020
 ZY0  plan-3  N1   0.020
 ZY0  plan-3  C33  0.020
 ZY0  plan-3  C13  0.020
 ZY0  plan-3  H2   0.020
 ZY0  plan-3  H4   0.020
 ZY0  plan-3  HA   0.020
 ZY0  plan-3  H30  0.020
 ZY0  plan-4  C3   0.020
 ZY0  plan-4  C7   0.020
 ZY0  plan-4  N8   0.020
 ZY0  plan-4  O9   0.020
 ZY0  plan-4  C10  0.020
 ZY0  plan-4  H8   0.020
 ZY0  plan-5  C5   0.020
 ZY0  plan-5  C25  0.020
 ZY0  plan-5  C26  0.020
 ZY0  plan-5  N27  0.020
 ZY0  plan-5  C28  0.020
 ZY0  plan-5  O1   0.020

