# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul 12 09:20:47 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: (9Z)-11-{hydroxy[(5S)-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C(=O)\C=C/CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O
#
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
 ZYF  ZYF  '(9Z)-11-{hydroxy[(5S)-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid'  ligand  106  54  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZYF
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
 ZYF  O2    O  OH1    0  -0.631    8.9695   0.4254   0.1926
 ZYF  C3    C  CR6    0   0.365    9.3538  -0.7288   0.7328
 ZYF  C4    C  CR16   0  -0.344   10.4580  -0.7259   1.5884
 ZYF  C5    C  CR16   0  -0.234   10.8903  -1.9005   2.1733
 ZYF  C6    C  CR16   0  -0.274   10.2387  -3.1075   1.9253
 ZYF  C7    C  CR16   0  -0.275    9.1469  -3.1229   1.0812
 ZYF  C8    C  CR6    0  -0.174    8.6918  -1.9473   0.4765
 ZYF  C10   C  C      0   0.635    7.5406  -1.9470  -0.4107
 ZYF  N11   N  N      0  -0.535    7.1199  -0.9123  -1.0295
 ZYF  C12   C  CH1    0  -0.311    5.9160  -1.2866  -1.7443
 ZYF  C13   C  CH2    0  -0.207    5.8757  -2.8215  -1.5919
 ZYF  O14   O  O2     0  -0.462    6.8828  -3.0886  -0.6031
 ZYF  C15   C  C      0   0.595    4.7128  -0.6345  -1.0621
 ZYF  O16   O  O      0  -0.468    4.5894  -0.7045   0.1469
 ZYF  N17   N  NH1    0  -0.652    3.8381  -0.0682  -1.9060
 ZYF  C18   C  CH1    0  -0.203    2.6184   0.6187  -1.5487
 ZYF  C19   C  C      0   0.615    2.9302   2.0053  -1.0016
 ZYF  O20   O  O      0  -0.430    3.9773   2.3186  -0.4996
 ZYF  O21   O  O2     0  -0.463    1.8909   2.8123  -1.1423
 ZYF  C22   C  CH1    0   0.026    1.9368   4.1188  -0.5315
 ZYF  C25   C  CH2    0  -0.609    0.4943   4.5267  -0.3027
 ZYF  C27   C  C      0   0.592   -0.2772   3.5067   0.5081
 ZYF  O28   O  O      0  -0.478    0.2516   2.8022   1.3510
 ZYF  N29   N  NH1    0  -0.659   -1.5959   3.4511   0.2348
 ZYF  C30   C  CH1    0  -0.202   -2.4950   2.5355   0.9009
 ZYF  C31   C  CH2    0  -0.462   -3.9522   2.9792   0.7524
 ZYF  C32   C  CH2    0  -0.483   -4.4371   3.2819  -0.6601
 ZYF  C33   C  CH2    0  -0.445   -4.3331   2.1245  -1.6411
 ZYF  C34   C  CH2    0  -0.310   -2.9194   1.6095  -1.8768
 ZYF  N35   N  NT     0  -0.183   -2.4065   0.7671  -0.8089
 ZYF  O36   O  OH1    0  -0.577   -1.9538  -0.4529  -1.2358
 ZYF  C37   C  C      0   0.533   -2.2264   1.0830   0.4848
 ZYF  O38   O  O      0  -0.485   -1.8725   0.2589   1.3157
 ZYF  C39   C  CH2    0  -0.462    1.7081  -0.1534  -0.5822
 ZYF  C40   C  CH2    0  -0.420    1.2925  -1.5162  -1.1214
 ZYF  C41   C  CH2    0  -0.449    0.4788  -2.2977  -0.0951
 ZYF  C42   C  CH2    0  -0.296   -0.2992  -3.4357  -0.7457
 ZYF  N43   N  NT     0  -0.204   -1.2022  -4.1123   0.1632
 ZYF  O44   O  OH1    0  -0.542   -0.5972  -4.9225   1.0891
 ZYF  C45   C  C      0   0.532   -2.4613  -3.7015   0.4239
 ZYF  O46   O  O      0  -0.515   -2.9821  -2.7876  -0.2179
 ZYF  C47   C  C1     0  -0.338   -3.1991  -4.4448   1.4696
 ZYF  C48   C  C1     0  -0.156   -4.0840  -3.8691   2.2865
 ZYF  C49   C  CH2    0  -0.502   -4.4421  -2.4225   2.3818
 ZYF  C50   C  CH2    0  -0.407   -5.7587  -2.0953   1.6705
 ZYF  C51   C  CH2    0  -0.423   -6.0247  -0.5961   1.6624
 ZYF  C52   C  CH2    0  -0.407   -7.3856  -0.2039   1.1031
 ZYF  C53   C  CH2    0  -0.421   -7.5232   1.3017   0.9190
 ZYF  O53   O  OC    -1  -0.636  -10.3430   5.0446  -0.4852
 ZYF  C54   C  CH2    0  -0.397   -8.9054   1.7559   0.4690
 ZYF  O54   O  O      0  -0.608  -11.2830   3.0327  -0.3209
 ZYF  C55   C  CH2    0  -0.586   -8.9656   3.2548   0.2249
 ZYF  C56   C  CH3    0  -0.685    2.6621   5.1061  -1.4248
 ZYF  C57   C  C      0   0.410  -10.3199   3.8200  -0.2355
 ZYF  HO2   H  HOH1   0   0.473    8.1828   0.2569  -0.3895
 ZYF  H4    H  HCR6   0   0.268   10.9682   0.2087   1.7842
 ZYF  H5    H  HCR6   0   0.266   11.7486  -1.8769   2.8322
 ZYF  H6    H  HCR6   0   0.260   10.5821  -4.0220   2.3884
 ZYF  H7    H  HCR6   0   0.266    8.6386  -4.0574   0.8848
 ZYF  H12   H  HCH1   0   0.290    5.9861  -0.9940  -2.7938
 ZYF  H13   H  HCH2   0   0.261    4.9250  -3.2167  -1.2369
 ZYF  H13A  H  HCH2   0   0.268    6.1492  -3.3303  -2.5161
 ZYF  HN17  H  HNH1   0   0.409    4.0894  -0.0390  -2.8806
 ZYF  H18   H  HCH1   0   0.291    2.0682   0.7461  -2.4844
 ZYF  H22   H  HCH1   0   0.250    2.4505   4.0397   0.4281
 ZYF  H25   H  HCH2   0   0.294    0.4944   5.4729   0.2465
 ZYF  H25A  H  HCH2   0   0.262   -0.0022   4.7258  -1.2560
 ZYF  HN29  H  HNH1   0   0.404   -1.9706   4.0884  -0.4486
 ZYF  H30   H  HCH1   0   0.288   -2.2672   2.5440   1.9684
 ZYF  H31   H  HCH2   0   0.250   -4.5804   2.2048   1.1997
 ZYF  H31A  H  HCH2   0   0.266   -4.0864   3.8700   1.3694
 ZYF  H32   H  HCH2   0   0.256   -5.4806   3.5993  -0.5930
 ZYF  H32A  H  HCH2   0   0.234   -3.9080   4.1485  -1.0705
 ZYF  H33   H  HCH2   0   0.233   -4.9627   1.2898  -1.3173
 ZYF  H33A  H  HCH2   0   0.252   -4.7267   2.4514  -2.6059
 ZYF  H34   H  HCH2   0   0.284   -2.9189   0.9807  -2.7640
 ZYF  H34A  H  HCH2   0   0.235   -2.2309   2.4336  -2.0867
 ZYF  HO36  H  HOH1   0   0.482   -2.4246  -1.1621  -0.7503
 ZYF  H39   H  HCH2   0   0.244    2.1923  -0.2568   0.3879
 ZYF  H39A  H  HCH2   0   0.270    0.8078   0.4416  -0.4226
 ZYF  H40   H  HCH2   0   0.221    0.6939  -1.3638  -2.0246
 ZYF  H40A  H  HCH2   0   0.222    2.1657  -2.1006  -1.4257
 ZYF  H41   H  HCH2   0   0.228    1.1393  -2.6978   0.6782
 ZYF  H41A  H  HCH2   0   0.246   -0.2225  -1.6254   0.4011
 ZYF  H42   H  HCH2   0   0.248   -0.8907  -3.0633  -1.5807
 ZYF  H42A  H  HCH2   0   0.254    0.3769  -4.1868  -1.1607
 ZYF  HO44  H  HOH1   0   0.478   -0.5468  -5.8003   0.6858
 ZYF  H47   H  H      0   0.269   -3.0190  -5.5085   1.5596
 ZYF  H48   H  H      0   0.254   -4.6006  -4.5266   2.9795
 ZYF  H49   H  HCH2   0   0.234   -4.5472  -2.1661   3.4401
 ZYF  H49A  H  HCH2   0   0.248   -3.6508  -1.7911   1.9789
 ZYF  H50   H  HCH2   0   0.223   -5.7134  -2.4624   0.6426
 ZYF  H50A  H  HCH2   0   0.215   -6.5855  -2.6219   2.1576
 ZYF  H51   H  HCH2   0   0.210   -5.9290  -0.2045   2.6810
 ZYF  H51A  H  HCH2   0   0.208   -5.2354  -0.1091   1.0780
 ZYF  H52   H  HCH2   0   0.205   -7.5499  -0.6999   0.1402
 ZYF  H52A  H  HCH2   0   0.208   -8.1727  -0.5713   1.7705
 ZYF  H53   H  HCH2   0   0.202   -7.2565   1.8108   1.8523
 ZYF  H53A  H  HCH2   0   0.207   -6.7837   1.6317   0.1810
 ZYF  H54   H  HCH2   0   0.199   -9.1828   1.2200  -0.4438
 ZYF  H54A  H  HCH2   0   0.202   -9.6450   1.4699   1.2221
 ZYF  H55   H  HCH2   0   0.217   -8.6680   3.7865   1.1370
 ZYF  H55A  H  HCH2   0   0.216   -8.2075   3.5348  -0.5169
 ZYF  H56   H  HCH3   0   0.244    2.6758   6.0865  -0.9480
 ZYF  H56A  H  HCH3   0   0.254    3.6949   4.8087  -1.5974
 ZYF  H56B  H  HCH3   0   0.236    2.1621   5.2094  -2.3887

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
 ZYF  O2   C3    single    1.331  0.020  1.331
 ZYF  O2   HO2   single    0.850  0.020  0.980
 ZYF  C3   C4    aromatic  1.397  0.020  1.397
 ZYF  C3   C8    aromatic  1.410  0.020  1.410
 ZYF  C4   C5    aromatic  1.382  0.020  1.382
 ZYF  C4   H4    single    0.930  0.020  1.080
 ZYF  C5   C6    aromatic  1.394  0.020  1.394
 ZYF  C5   H5    single    0.930  0.020  1.080
 ZYF  C6   C7    aromatic  1.380  0.020  1.380
 ZYF  C6   H6    single    0.930  0.020  1.080
 ZYF  C7   C8    aromatic  1.398  0.020  1.398
 ZYF  C7   H7    single    0.930  0.020  1.080
 ZYF  C8   C10   single    1.453  0.020  1.453
 ZYF  C10  N11   double    1.277  0.020  1.277
 ZYF  C10  O14   single    1.331  0.020  1.331
 ZYF  N11  C12   single    1.449  0.020  1.449
 ZYF  C12  C13   single    1.543  0.020  1.543
 ZYF  C12  C15   single    1.529  0.020  1.529
 ZYF  C12  H12   single    0.970  0.020  1.090
 ZYF  C13  O14   single    1.436  0.020  1.436
 ZYF  C13  H13   single    0.970  0.020  1.090
 ZYF  C13  H13A  single    0.970  0.020  1.090
 ZYF  C15  O16   double    1.217  0.020  1.217
 ZYF  C15  N17   single    1.341  0.020  1.341
 ZYF  N17  C18   single    1.445  0.020  1.445
 ZYF  N17  HN17  single    0.860  0.020  1.020
 ZYF  C18  C19   single    1.523  0.020  1.523
 ZYF  C18  C39   single    1.536  0.020  1.536
 ZYF  C18  H18   single    0.970  0.020  1.090
 ZYF  C19  O20   double    1.203  0.020  1.203
 ZYF  C19  O21   single    1.323  0.020  1.323
 ZYF  O21  C22   single    1.443  0.020  1.443
 ZYF  C22  C25   single    1.516  0.020  1.516
 ZYF  C22  C56   single    1.516  0.020  1.516
 ZYF  C22  H22   single    0.970  0.020  1.090
 ZYF  C25  C27   single    1.514  0.020  1.514
 ZYF  C25  H25   single    0.970  0.020  1.090
 ZYF  C25  H25A  single    0.970  0.020  1.090
 ZYF  C27  O28   double    1.219  0.020  1.219
 ZYF  C27  N29   single    1.348  0.020  1.348
 ZYF  N29  C30   single    1.446  0.020  1.446
 ZYF  N29  HN29  single    0.860  0.020  1.020
 ZYF  C30  C31   single    1.531  0.020  1.531
 ZYF  C30  C37   single    1.535  0.020  1.535
 ZYF  C30  H30   single    0.970  0.020  1.090
 ZYF  C31  C32   single    1.524  0.020  1.524
 ZYF  C31  H31   single    0.970  0.020  1.090
 ZYF  C31  H31A  single    0.970  0.020  1.090
 ZYF  C32  C33   single    1.521  0.020  1.521
 ZYF  C32  H32   single    0.970  0.020  1.090
 ZYF  C32  H32A  single    0.970  0.020  1.090
 ZYF  C33  C34   single    1.523  0.020  1.523
 ZYF  C33  H33   single    0.970  0.020  1.090
 ZYF  C33  H33A  single    0.970  0.020  1.090
 ZYF  C34  N35   single    1.454  0.020  1.454
 ZYF  C34  H34   single    0.970  0.020  1.090
 ZYF  C34  H34A  single    0.970  0.020  1.090
 ZYF  N35  O36   single    1.369  0.020  1.369
 ZYF  N35  C37   single    1.344  0.020  1.344
 ZYF  O36  HO36  single    0.850  0.020  0.980
 ZYF  C37  O38   double    1.223  0.020  1.223
 ZYF  C39  C40   single    1.523  0.020  1.523
 ZYF  C39  H39   single    0.970  0.020  1.090
 ZYF  C39  H39A  single    0.970  0.020  1.090
 ZYF  C40  C41   single    1.525  0.020  1.525
 ZYF  C40  H40   single    0.970  0.020  1.090
 ZYF  C40  H40A  single    0.970  0.020  1.090
 ZYF  C41  C42   single    1.524  0.020  1.524
 ZYF  C41  H41   single    0.970  0.020  1.090
 ZYF  C41  H41A  single    0.970  0.020  1.090
 ZYF  C42  N43   single    1.449  0.020  1.449
 ZYF  C42  H42   single    0.970  0.020  1.090
 ZYF  C42  H42A  single    0.970  0.020  1.090
 ZYF  N43  O44   single    1.371  0.020  1.371
 ZYF  N43  C45   single    1.350  0.020  1.350
 ZYF  O44  HO44  single    0.850  0.020  0.980
 ZYF  C45  O46   double    1.232  0.020  1.232
 ZYF  C45  C47   single    1.480  0.020  1.480
 ZYF  C47  C48   double    1.335  0.020  1.335
 ZYF  C47  H47   single    0.930  0.020  1.080
 ZYF  C48  C49   single    1.493  0.020  1.493
 ZYF  C48  H48   single    0.930  0.020  1.080
 ZYF  C49  C50   single    1.532  0.020  1.532
 ZYF  C49  H49   single    0.970  0.020  1.090
 ZYF  C49  H49A  single    0.970  0.020  1.090
 ZYF  C50  C51   single    1.523  0.020  1.523
 ZYF  C50  H50   single    0.970  0.020  1.090
 ZYF  C50  H50A  single    0.970  0.020  1.090
 ZYF  C51  C52   single    1.523  0.020  1.523
 ZYF  C51  H51   single    0.970  0.020  1.090
 ZYF  C51  H51A  single    0.970  0.020  1.090
 ZYF  C52  C53   single    1.523  0.020  1.523
 ZYF  C52  H52   single    0.970  0.020  1.090
 ZYF  C52  H52A  single    0.970  0.020  1.090
 ZYF  C53  C54   single    1.523  0.020  1.523
 ZYF  C53  H53   single    0.970  0.020  1.090
 ZYF  C53  H53A  single    0.970  0.020  1.090
 ZYF  O53  C57   deloc     1.250  0.020  1.250
 ZYF  C54  C55   single    1.520  0.020  1.520
 ZYF  C54  H54   single    0.970  0.020  1.090
 ZYF  C54  H54A  single    0.970  0.020  1.090
 ZYF  O54  C57   deloc     1.247  0.020  1.247
 ZYF  C55  C57   single    1.538  0.020  1.538
 ZYF  C55  H55   single    0.970  0.020  1.090
 ZYF  C55  H55A  single    0.970  0.020  1.090
 ZYF  C56  H56   single    0.970  0.020  1.090
 ZYF  C56  H56A  single    0.970  0.020  1.090
 ZYF  C56  H56B  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
 ZYF  HO2   O2   C3    108.64  3.000
 ZYF  C8    C3   C4    118.96  3.000
 ZYF  C8    C3   O2    122.68  3.000
 ZYF  C4    C3   O2    118.36  3.000
 ZYF  H4    C4   C5    120.66  3.000
 ZYF  H4    C4   C3    119.02  3.000
 ZYF  C5    C4   C3    120.33  3.000
 ZYF  H5    C5   C6    119.86  3.000
 ZYF  H5    C5   C4    119.17  3.000
 ZYF  C6    C5   C4    120.97  3.000
 ZYF  H6    C6   C7    120.26  3.000
 ZYF  H6    C6   C5    120.51  3.000
 ZYF  C7    C6   C5    119.23  3.000
 ZYF  H7    C7   C8    119.66  3.000
 ZYF  H7    C7   C6    119.49  3.000
 ZYF  C8    C7   C6    120.84  3.000
 ZYF  C10   C8   C7    121.47  3.000
 ZYF  C10   C8   C3    118.86  3.000
 ZYF  C7    C8   C3    119.67  3.000
 ZYF  O14   C10  N11   117.52  3.000
 ZYF  O14   C10  C8    118.64  3.000
 ZYF  N11   C10  C8    123.84  3.000
 ZYF  C12   N11  C10   107.66  3.000
 ZYF  H12   C12  C15   111.41  3.000
 ZYF  H12   C12  C13   111.31  3.000
 ZYF  C15   C12  C13   111.08  3.000
 ZYF  H12   C12  N11   110.58  3.000
 ZYF  C15   C12  N11   108.87  3.000
 ZYF  C13   C12  N11   103.29  3.000
 ZYF  H13A  C13  H13   109.03  3.000
 ZYF  H13A  C13  O14   108.72  3.000
 ZYF  H13   C13  O14   108.68  3.000
 ZYF  H13A  C13  C12   111.97  3.000
 ZYF  H13   C13  C12   114.58  3.000
 ZYF  O14   C13  C12   103.57  3.000
 ZYF  C13   O14  C10   106.64  3.000
 ZYF  N17   C15  O16   125.68  3.000
 ZYF  N17   C15  C12   114.37  3.000
 ZYF  O16   C15  C12   119.89  3.000
 ZYF  HN17  N17  C18   115.87  3.000
 ZYF  HN17  N17  C15   117.29  3.000
 ZYF  C18   N17  C15   126.58  3.000
 ZYF  H18   C18  C39   107.39  3.000
 ZYF  H18   C18  C19   107.73  3.000
 ZYF  C39   C18  C19   110.67  3.000
 ZYF  H18   C18  N17   105.59  3.000
 ZYF  C39   C18  N17   114.64  3.000
 ZYF  C19   C18  N17   110.42  3.000
 ZYF  O21   C19  O20   124.70  3.000
 ZYF  O21   C19  C18   110.87  3.000
 ZYF  O20   C19  C18   124.43  3.000
 ZYF  C22   O21  C19   118.83  3.000
 ZYF  H22   C22  C56   109.88  3.000
 ZYF  H22   C22  C25   109.55  3.000
 ZYF  C56   C22  C25   111.64  3.000
 ZYF  H22   C22  O21   108.76  3.000
 ZYF  C56   C22  O21   110.82  3.000
 ZYF  C25   C22  O21   106.09  3.000
 ZYF  H25A  C25  H25   106.27  3.000
 ZYF  H25A  C25  C27   110.99  3.000
 ZYF  H25   C25  C27   108.29  3.000
 ZYF  H25A  C25  C22   110.46  3.000
 ZYF  H25   C25  C22   107.96  3.000
 ZYF  C27   C25  C22   112.60  3.000
 ZYF  N29   C27  O28   122.73  3.000
 ZYF  N29   C27  C25   114.69  3.000
 ZYF  O28   C27  C25   122.57  3.000
 ZYF  HN29  N29  C30   118.83  3.000
 ZYF  HN29  N29  C27   118.40  3.000
 ZYF  C30   N29  C27   122.76  3.000
 ZYF  H30   C30  C37   103.65  3.000
 ZYF  H30   C30  C31   106.94  3.000
 ZYF  C37   C30  C31   114.50  3.000
 ZYF  H30   C30  N29   108.41  3.000
 ZYF  C37   C30  N29   111.45  3.000
 ZYF  C31   C30  N29   111.33  3.000
 ZYF  H31A  C31  H31   106.03  3.000
 ZYF  H31A  C31  C32   108.82  3.000
 ZYF  H31   C31  C32   109.71  3.000
 ZYF  H31A  C31  C30   107.38  3.000
 ZYF  H31   C31  C30   107.59  3.000
 ZYF  C32   C31  C30   116.77  3.000
 ZYF  H32A  C32  H32   104.74  3.000
 ZYF  H32A  C32  C33   109.11  3.000
 ZYF  H32   C32  C33   109.02  3.000
 ZYF  H32A  C32  C31   110.54  3.000
 ZYF  H32   C32  C31   107.74  3.000
 ZYF  C33   C32  C31   115.15  3.000
 ZYF  H33A  C33  H33   106.40  3.000
 ZYF  H33A  C33  C34   107.40  3.000
 ZYF  H33   C33  C34   108.77  3.000
 ZYF  H33A  C33  C32   108.51  3.000
 ZYF  H33   C33  C32   110.50  3.000
 ZYF  C34   C33  C32   114.88  3.000
 ZYF  H34A  C34  H34   106.18  3.000
 ZYF  H34A  C34  N35   110.82  3.000
 ZYF  H34   C34  N35   105.31  3.000
 ZYF  H34A  C34  C33   111.04  3.000
 ZYF  H34   C34  C33   108.80  3.000
 ZYF  N35   C34  C33   114.19  3.000
 ZYF  C37   N35  O36   117.73  3.000
 ZYF  C37   N35  C34   128.19  3.000
 ZYF  O36   N35  C34   113.82  3.000
 ZYF  HO36  O36  N35   109.36  3.000
 ZYF  O38   C37  N35   122.31  3.000
 ZYF  O38   C37  C30   120.29  3.000
 ZYF  N35   C37  C30   117.39  3.000
 ZYF  H39A  C39  H39   106.76  3.000
 ZYF  H39A  C39  C40   108.33  3.000
 ZYF  H39   C39  C40   110.58  3.000
 ZYF  H39A  C39  C18   107.88  3.000
 ZYF  H39   C39  C18   110.17  3.000
 ZYF  C40   C39  C18   112.87  3.000
 ZYF  H40A  C40  H40   106.36  3.000
 ZYF  H40A  C40  C41   109.84  3.000
 ZYF  H40   C40  C41   109.57  3.000
 ZYF  H40A  C40  C39   111.01  3.000
 ZYF  H40   C40  C39   108.47  3.000
 ZYF  C41   C40  C39   111.45  3.000
 ZYF  H41A  C41  H41   107.00  3.000
 ZYF  H41A  C41  C42   109.04  3.000
 ZYF  H41   C41  C42   109.70  3.000
 ZYF  H41A  C41  C40   109.47  3.000
 ZYF  H41   C41  C40   109.95  3.000
 ZYF  C42   C41  C40   111.57  3.000
 ZYF  H42A  C42  H42   106.26  3.000
 ZYF  H42A  C42  N43   107.64  3.000
 ZYF  H42   C42  N43   107.59  3.000
 ZYF  H42A  C42  C41   111.07  3.000
 ZYF  H42   C42  C41   110.43  3.000
 ZYF  N43   C42  C41   113.52  3.000
 ZYF  C45   N43  O44   117.45  3.000
 ZYF  C45   N43  C42   124.08  3.000
 ZYF  O44   N43  C42   115.12  3.000
 ZYF  HO44  O44  N43   106.12  3.000
 ZYF  C47   C45  O46   121.99  3.000
 ZYF  C47   C45  N43   116.66  3.000
 ZYF  O46   C45  N43   121.29  3.000
 ZYF  H47   C47  C48   118.89  3.000
 ZYF  H47   C47  C45   117.99  3.000
 ZYF  C48   C47  C45   123.11  3.000
 ZYF  H48   C48  C49   115.58  3.000
 ZYF  H48   C48  C47   116.40  3.000
 ZYF  C49   C48  C47   128.01  3.000
 ZYF  H49A  C49  H49   106.96  3.000
 ZYF  H49A  C49  C50   109.19  3.000
 ZYF  H49   C49  C50   108.46  3.000
 ZYF  H49A  C49  C48   111.32  3.000
 ZYF  H49   C49  C48   108.17  3.000
 ZYF  C50   C49  C48   112.54  3.000
 ZYF  H50A  C50  H50   106.76  3.000
 ZYF  H50A  C50  C51   110.13  3.000
 ZYF  H50   C50  C51   109.46  3.000
 ZYF  H50A  C50  C49   109.87  3.000
 ZYF  H50   C50  C49   109.24  3.000
 ZYF  C51   C50  C49   111.28  3.000
 ZYF  H51A  C51  H51   105.90  3.000
 ZYF  H51A  C51  C52   109.47  3.000
 ZYF  H51   C51  C52   109.12  3.000
 ZYF  H51A  C51  C50   108.33  3.000
 ZYF  H51   C51  C50   109.38  3.000
 ZYF  C52   C51  C50   114.31  3.000
 ZYF  H52A  C52  H52   106.02  3.000
 ZYF  H52A  C52  C53   109.90  3.000
 ZYF  H52   C52  C53   109.13  3.000
 ZYF  H52A  C52  C51   109.39  3.000
 ZYF  H52   C52  C51   109.89  3.000
 ZYF  C53   C52  C51   112.32  3.000
 ZYF  H53A  C53  H53   105.63  3.000
 ZYF  H53A  C53  C54   108.89  3.000
 ZYF  H53   C53  C54   109.51  3.000
 ZYF  H53A  C53  C52   108.55  3.000
 ZYF  H53   C53  C52   109.52  3.000
 ZYF  C54   C53  C52   114.37  3.000
 ZYF  H54A  C54  H54   105.96  3.000
 ZYF  H54A  C54  C55   109.98  3.000
 ZYF  H54   C54  C55   109.82  3.000
 ZYF  H54A  C54  C53   109.41  3.000
 ZYF  H54   C54  C53   109.30  3.000
 ZYF  C55   C54  C53   112.18  3.000
 ZYF  H55A  C55  H55   104.54  3.000
 ZYF  H55A  C55  C57   108.20  3.000
 ZYF  H55   C55  C57   108.04  3.000
 ZYF  H55A  C55  C54   109.45  3.000
 ZYF  H55   C55  C54   109.50  3.000
 ZYF  C57   C55  C54   116.45  3.000
 ZYF  H56B  C56  H56A  108.70  3.000
 ZYF  H56B  C56  H56   107.88  3.000
 ZYF  H56A  C56  H56   107.64  3.000
 ZYF  H56B  C56  C22   111.29  3.000
 ZYF  H56A  C56  C22   111.68  3.000
 ZYF  H56   C56  C22   109.51  3.000
 ZYF  C55   C57  O54   117.94  3.000
 ZYF  C55   C57  O53   115.85  3.000
 ZYF  O54   C57  O53   126.21  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
 ZYF  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 ZYF  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 ZYF  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 ZYF  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 ZYF  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 ZYF  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 ZYF  CONST_07  C10   C8   C3   C4    180.00   0.0  0
 ZYF  CONST_08  C10   C8   C7   C6    180.00   0.0  0
 ZYF  CONST_09  C5    C4   C3   O2    180.00   0.0  0
 ZYF  CONST_10  C7    C8   C3   O2    180.00   0.0  0
 ZYF  CONST_11  C10   C8   C3   O2      0.00   0.0  0
 ZYF  CONST_12  H5    C5   C4   C3    180.00   0.0  0
 ZYF  CONST_13  H7    C7   C8   C3    180.00   0.0  0
 ZYF  CONST_14  H6    C6   C5   C4    180.00   0.0  0
 ZYF  CONST_15  H4    C4   C5   C6    180.00   0.0  0
 ZYF  CONST_16  C18   N17  C15  C12   180.00   0.0  0
 ZYF  CONST_17  C30   N29  C27  C25   180.00   0.0  0
 ZYF  CONST_18  C30   N29  C27  O28     0.00   0.0  0
 ZYF  CONST_19  HN17  N17  C15  C12     0.00   0.0  0
 ZYF  CONST_20  C18   N17  C15  O16     0.00   0.0  0
 ZYF  CONST_21  O46   C45  N43  C42     0.00   0.0  0
 ZYF  CONST_22  C47   C45  N43  C42   180.00   0.0  0
 ZYF  CONST_23  O46   C45  N43  O44   180.00   0.0  0
 ZYF  CONST_25  HN29  N29  C27  C25     0.00   0.0  0
 ZYF  Var_01    N11   C10  C8   C3      3.34  30.0  2
 ZYF  Var_02    C12   C13  O14  C10    -9.45  30.0  1
 ZYF  Var_03    C49   C48  C47  C45    -4.03   0.0  2
 ZYF  Var_04    C41   C40  C39  C18   175.68  30.0  3
 ZYF  Var_05    O28   C27  C25  C22    30.46  30.0  3
 ZYF  Var_06    C42   C41  C40  C39   162.11  30.0  3
 ZYF  Var_07    N43   C42  C41  C40  -173.48  30.0  3
 ZYF  Var_08    O44   N43  C42  C41   -73.08  30.0  3
 ZYF  Var_09    C48   C47  C45  N43   146.30  30.0  2
 ZYF  Var_10    C50   C49  C48  C47   101.23  30.0  3
 ZYF  Var_11    C51   C50  C49  C48  -174.21  30.0  3
 ZYF  Var_12    C52   C51  C50  C49  -173.86  30.0  3
 ZYF  Var_13    C53   C52  C51  C50  -171.33  30.0  3
 ZYF  Var_14    C54   C53  C52  C51  -175.28  30.0  3
 ZYF  Var_15    C55   C54  C53  C52  -176.76  30.0  3
 ZYF  Var_16    C57   C55  C54  C53   179.95  30.0  3
 ZYF  Var_17    C54   C55  C57  O53  -177.20  30.0  2

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
 ZYF  chir_01  C12  N11  C13  C15  negativ
 ZYF  chir_02  C18  N17  C19  C39  positiv
 ZYF  chir_03  C22  O21  C25  C56  positiv
 ZYF  chir_04  C30  N29  C31  C37  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
 ZYF  plan-1  O53   0.020
 ZYF  plan-1  O54   0.020
 ZYF  plan-1  C55   0.020
 ZYF  plan-1  C57   0.020
 ZYF  plan-2  C18   0.020
 ZYF  plan-2  C19   0.020
 ZYF  plan-2  O20   0.020
 ZYF  plan-2  O21   0.020
 ZYF  plan-3  C45   0.020
 ZYF  plan-3  C47   0.020
 ZYF  plan-3  C48   0.020
 ZYF  plan-3  C49   0.020
 ZYF  plan-3  H47   0.020
 ZYF  plan-3  H48   0.020
 ZYF  plan-4  O2    0.020
 ZYF  plan-4  C3    0.020
 ZYF  plan-4  C4    0.020
 ZYF  plan-4  C5    0.020
 ZYF  plan-4  C6    0.020
 ZYF  plan-4  C7    0.020
 ZYF  plan-4  C8    0.020
 ZYF  plan-4  C10   0.020
 ZYF  plan-4  H4    0.020
 ZYF  plan-4  H5    0.020
 ZYF  plan-4  H6    0.020
 ZYF  plan-4  H7    0.020
 ZYF  plan-5  C25   0.020
 ZYF  plan-5  C27   0.020
 ZYF  plan-5  O28   0.020
 ZYF  plan-5  N29   0.020
 ZYF  plan-5  C30   0.020
 ZYF  plan-5  HN29  0.020
 ZYF  plan-6  C30   0.020
 ZYF  plan-6  C34   0.020
 ZYF  plan-6  N35   0.020
 ZYF  plan-6  O36   0.020
 ZYF  plan-6  C37   0.020
 ZYF  plan-6  O38   0.020
 ZYF  plan-7  C42   0.020
 ZYF  plan-7  N43   0.020
 ZYF  plan-7  O44   0.020
 ZYF  plan-7  C45   0.020
 ZYF  plan-7  O46   0.020
 ZYF  plan-7  C47   0.020
 ZYF  plan-8  C12   0.020
 ZYF  plan-8  C15   0.020
 ZYF  plan-8  O16   0.020
 ZYF  plan-8  N17   0.020
 ZYF  plan-8  C18   0.020
 ZYF  plan-8  HN17  0.020

