# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 16:27:03 2020
#   Inital geometry file: a 242 line input string
#   Ligand name: 9-{hydroxy[(5S,6R)-6-hydroxy-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)hexyl]amino}-9-oxononanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)O[C@@H](O)[C@H](CCCCN(O)C(=O)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
 ZYG  ZYG  '9-{hydroxy[(5S,6R)-6-hydroxy-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)hexyl]amino}-9-oxononanoic acid'  ligand  104  52  .  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_ZYG
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
 ZYG  O2    O  OH1    0  -0.634    6.4380  -4.2229   0.4647
 ZYG  C3    C  C      0   0.360    5.9522  -5.4619   0.5058
 ZYG  C4    C  C1     0  -0.344    6.7352  -6.4634   1.0843
 ZYG  C5    C  C1     0  -0.234    6.2732  -7.7641   1.1417
 ZYG  C6    C  C1     0  -0.274    5.0233  -8.1046   0.6268
 ZYG  C7    C  C1     0  -0.276    4.2396  -7.1229   0.0554
 ZYG  C8    C  C      0  -0.171    4.6854  -5.7995  -0.0135
 ZYG  C10   C  C      0   0.634    3.8659  -4.7521  -0.6004
 ZYG  N11   N  N      0  -0.542    4.2446  -3.5385  -0.7215
 ZYG  C12   C  CH1    0  -0.311    3.1317  -2.7829  -1.2662
 ZYG  C13   C  CH2    0  -0.206    2.1179  -3.8772  -1.6543
 ZYG  O14   O  O2     0  -0.461    2.6516  -5.0649  -1.0467
 ZYG  C15   C  C      0   0.598    2.5801  -1.8772  -0.1660
 ZYG  O16   O  O      0  -0.482    2.2050  -2.3632   0.8900
 ZYG  N17   N  NH1    0  -0.641    2.5280  -0.5779  -0.4706
 ZYG  C18   C  CH1    0  -0.180    2.0417   0.4736   0.4065
 ZYG  C19   C  CH1    0   0.320    3.0032   0.6752   1.5898
 ZYG  O20   O  OH1    0  -0.663    2.5805   1.6870   2.4446
 ZYG  O21   O  O2     0  -0.505    4.2669   0.9257   1.0512
 ZYG  C22   C  CH1    0   0.045    5.3763   0.4888   1.8255
 ZYG  C25   C  CH2    0  -0.591    6.5411   1.4114   1.4895
 ZYG  C27   C  C      0   0.580    6.1681   2.8465   1.7688
 ZYG  O28   O  O      0  -0.488    5.7482   3.2104   2.8562
 ZYG  N29   N  NH1    0  -0.652    6.3073   3.7046   0.7396
 ZYG  C30   C  CH1    0  -0.186    5.8210   5.0605   0.8280
 ZYG  C31   C  CH2    0  -0.469    6.1266   5.8525  -0.4443
 ZYG  C32   C  CH2    0  -0.467    5.6993   5.2141  -1.7619
 ZYG  C33   C  CH2    0  -0.441    4.2238   4.8533  -1.8844
 ZYG  C34   C  CH2    0  -0.330    3.7279   3.8109  -0.8903
 ZYG  N35   N  NT     0  -0.178    3.5182   4.3275   0.4513
 ZYG  O36   O  OH1    0  -0.560    2.1928   4.3205   0.8457
 ZYG  C37   C  C      0   0.514    4.3387   5.0898   1.1864
 ZYG  O38   O  O      0  -0.500    3.9008   5.7729   2.1066
 ZYG  C39   C  CH2    0  -0.426    0.5942   0.2678   0.8580
 ZYG  C40   C  CH2    0  -0.426   -0.3528  -0.0791  -0.2828
 ZYG  C41   C  CH2    0  -0.430   -1.8023  -0.1654   0.1791
 ZYG  C42   C  CH2    0  -0.283   -2.7094  -0.6500  -0.9442
 ZYG  N43   N  NT     0  -0.215   -4.0913  -0.8152  -0.5534
 ZYG  O44   O  OH1    0  -0.547   -4.3271  -1.8411   0.3253
 ZYG  C45   C  C      0   0.552   -5.0725   0.0937  -0.7623
 ZYG  O46   O  O      0  -0.498   -4.8518   1.1167  -1.3950
 ZYG  C47   C  CH2    0  -0.567   -6.4381  -0.2456  -0.2050
 ZYG  C48   C  CH2    0  -0.412   -7.5424   0.6478  -0.7512
 ZYG  C49   C  CH2    0  -0.414   -8.9110   0.2304  -0.2262
 ZYG  C50   C  CH2    0  -0.410  -10.0550   1.0349  -0.8298
 ZYG  C51   C  CH2    0  -0.409  -11.4254   0.5920  -0.3332
 ZYG  O51   O  OC    -1  -0.635  -16.2752   1.1127  -0.7882
 ZYG  C52   C  CH2    0  -0.403  -12.5788   1.3575  -0.9705
 ZYG  O52   O  O      0  -0.610  -14.9633   2.6363  -1.7432
 ZYG  C53   C  CH2    0  -0.580  -13.9372   0.8863  -0.4776
 ZYG  C54   C  C      0   0.409  -15.1620   1.6110  -1.0618
 ZYG  C56   C  CH3    0  -0.680    5.7149  -0.9596   1.5192
 ZYG  HO2   H  HOH1   0   0.488    5.7701  -3.6362   0.0220
 ZYG  H4    H  H      0   0.269    7.7069  -6.2044   1.4851
 ZYG  H5    H  H      0   0.266    6.8961  -8.5260   1.5926
 ZYG  H6    H  H      0   0.260    4.6706  -9.1254   0.6733
 ZYG  H7    H  H      0   0.267    3.2689  -7.3818  -0.3456
 ZYG  H12   H  HCH1   0   0.292    3.4495  -2.2064  -2.1375
 ZYG  H13   H  HCH2   0   0.261    1.1098  -3.7151  -1.2761
 ZYG  H13A  H  HCH2   0   0.268    2.0735  -4.0266  -2.7328
 ZYG  HN17  H  HNH1   0   0.406    2.9181  -0.2895  -1.3520
 ZYG  H18   H  HCH1   0   0.259    2.0698   1.3810  -0.2065
 ZYG  H19   H  HCH1   0   0.215    3.0115  -0.2325   2.2030
 ZYG  H22   H  HCH1   0   0.225    5.1534   0.5945   2.8933
 ZYG  H25   H  HCH2   0   0.278    7.3980   1.1399   2.1107
 ZYG  H25A  H  HCH2   0   0.253    6.8429   1.2679   0.4489
 ZYG  HN29  H  HNH1   0   0.406    6.6536   3.3623  -0.1416
 ZYG  H31   H  HCH2   0   0.257    5.6622   6.8356  -0.3368
 ZYG  H32   H  HCH2   0   0.259    5.9527   5.9149  -2.5599
 ZYG  H32A  H  HCH2   0   0.230    6.3010   4.3231  -1.9687
 ZYG  H33   H  HCH2   0   0.239    3.5992   5.7479  -1.8073
 ZYG  H33A  H  HCH2   0   0.253    4.0559   4.4490  -2.8850
 ZYG  H34   H  HCH2   0   0.286    2.7582   3.4410  -1.2178
 ZYG  H34A  H  HCH2   0   0.257    4.3903   2.9447  -0.8531
 ZYG  HO36  H  HOH1   0   0.474    2.1240   5.0713   1.4633
 ZYG  H39   H  HCH2   0   0.233    0.5399  -0.5052   1.6273
 ZYG  H39A  H  HCH2   0   0.235    0.2596   1.1953   1.3273
 ZYG  H40   H  HCH2   0   0.222   -0.2633   0.6657  -1.0809
 ZYG  H40A  H  HCH2   0   0.219   -0.0666  -1.0370  -0.7270
 ZYG  H41   H  HCH2   0   0.226   -1.8726  -0.8520   1.0274
 ZYG  H41A  H  HCH2   0   0.229   -2.1441   0.8124   0.5303
 ZYG  H42   H  HCH2   0   0.250   -2.6853   0.0455  -1.7817
 ZYG  H42A  H  HCH2   0   0.243   -2.3534  -1.6121  -1.3245
 ZYG  HO44  H  HOH1   0   0.475   -4.4907  -2.6273  -0.2139
 ZYG  H47   H  HCH2   0   0.253   -6.6749  -1.2909  -0.4195
 ZYG  H47A  H  HCH2   0   0.267   -6.4006  -0.1738   0.8872
 ZYG  H48   H  HCH2   0   0.221   -7.3533   1.6919  -0.4914
 ZYG  H48A  H  HCH2   0   0.218   -7.5484   0.5978  -1.8438
 ZYG  H49   H  HCH2   0   0.208   -9.0694  -0.8328  -0.4387
 ZYG  H49A  H  HCH2   0   0.210   -8.9324   0.3260   0.8651
 ZYG  H50   H  HCH2   0   0.206   -9.9137   2.0989  -0.6103
 ZYG  H50A  H  HCH2   0   0.205  -10.0194   0.9446  -1.9214
 ZYG  H51   H  HCH2   0   0.202  -11.5471  -0.4798  -0.5280
 ZYG  H51A  H  HCH2   0   0.203  -11.4712   0.7043   0.7563
 ZYG  H52   H  HCH2   0   0.201  -12.4618   2.4258  -0.7684
 ZYG  H52A  H  HCH2   0   0.199  -12.5211   1.2505  -2.0585
 ZYG  H53   H  HCH2   0   0.212  -14.0448  -0.1880  -0.6646
 ZYG  H53A  H  HCH2   0   0.218  -13.9810   0.9849   0.6147
 ZYG  H56   H  HCH3   0   0.234    6.5843  -1.2795   2.0949
 ZYG  H56A  H  HCH3   0   0.239    4.8920  -1.6289   1.7722
 ZYG  H56B  H  HCH3   0   0.224    5.9417  -1.0883   0.4594
 ZYG  H521  H  HOH1   0   0.443    2.4446   2.5068   1.9483
 ZYG  H522  H  HCH1   0   0.293    6.3125   5.5703   1.6600
 ZYG  H532  H  HCH2   0   0.267    7.2040   6.0278  -0.4733

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
 ZYG  O2   C3    single    1.331  0.020  1.331
 ZYG  O2   HO2   single    0.850  0.020  0.980
 ZYG  C3   C4    aromatic  1.397  0.020  1.397
 ZYG  C3   C8    aromatic  1.410  0.020  1.410
 ZYG  C4   C5    aromatic  1.382  0.020  1.382
 ZYG  C4   H4    single    0.930  0.020  1.080
 ZYG  C5   C6    aromatic  1.394  0.020  1.394
 ZYG  C5   H5    single    0.930  0.020  1.080
 ZYG  C6   C7    aromatic  1.380  0.020  1.380
 ZYG  C6   H6    single    0.930  0.020  1.080
 ZYG  C7   C8    aromatic  1.398  0.020  1.398
 ZYG  C7   H7    single    0.930  0.020  1.080
 ZYG  C8   C10   single    1.454  0.020  1.454
 ZYG  C10  N11   double    1.277  0.020  1.277
 ZYG  C10  O14   single    1.331  0.020  1.331
 ZYG  N11  C12   single    1.451  0.020  1.451
 ZYG  C12  C13   single    1.541  0.020  1.541
 ZYG  C12  C15   single    1.528  0.020  1.528
 ZYG  C12  H12   single    0.970  0.020  1.090
 ZYG  C13  O14   single    1.437  0.020  1.437
 ZYG  C13  H13   single    0.970  0.020  1.090
 ZYG  C13  H13A  single    0.970  0.020  1.090
 ZYG  C15  O16   double    1.222  0.020  1.222
 ZYG  C15  N17   single    1.336  0.020  1.336
 ZYG  N17  C18   single    1.453  0.020  1.453
 ZYG  N17  HN17  single    0.860  0.020  1.020
 ZYG  C18  C19   single    1.538  0.020  1.538
 ZYG  C18  C39   single    1.530  0.020  1.530
 ZYG  C18  H18   single    0.970  0.020  1.090
 ZYG  C19  O20   single    1.390  0.020  1.390
 ZYG  C19  O21   single    1.396  0.020  1.396
 ZYG  C19  H19   single    0.970  0.020  1.090
 ZYG  O20  H521  single    0.850  0.020  0.980
 ZYG  O21  C22   single    1.422  0.020  1.422
 ZYG  C22  C25   single    1.523  0.020  1.523
 ZYG  C22  C56   single    1.519  0.020  1.519
 ZYG  C22  H22   single    0.970  0.020  1.090
 ZYG  C25  C27   single    1.509  0.020  1.509
 ZYG  C25  H25   single    0.970  0.020  1.090
 ZYG  C25  H25A  single    0.970  0.020  1.090
 ZYG  C27  O28   double    1.221  0.020  1.221
 ZYG  C27  N29   single    1.347  0.020  1.347
 ZYG  N29  C30   single    1.443  0.020  1.443
 ZYG  N29  HN29  single    0.860  0.020  1.020
 ZYG  C30  C31   single    1.529  0.020  1.529
 ZYG  C30  C37   single    1.525  0.020  1.525
 ZYG  C31  C32   single    1.525  0.020  1.525
 ZYG  C31  H31   single    0.970  0.020  1.090
 ZYG  C32  C33   single    1.524  0.020  1.524
 ZYG  C32  H32   single    0.970  0.020  1.090
 ZYG  C32  H32A  single    0.970  0.020  1.090
 ZYG  C33  C34   single    1.523  0.020  1.523
 ZYG  C33  H33   single    0.970  0.020  1.090
 ZYG  C33  H33A  single    0.970  0.020  1.090
 ZYG  C34  N35   single    1.453  0.020  1.453
 ZYG  C34  H34   single    0.970  0.020  1.090
 ZYG  C34  H34A  single    0.970  0.020  1.090
 ZYG  N35  O36   single    1.383  0.020  1.383
 ZYG  N35  C37   single    1.340  0.020  1.340
 ZYG  O36  HO36  single    0.850  0.020  0.980
 ZYG  C37  O38   double    1.227  0.020  1.227
 ZYG  C39  C40   single    1.523  0.020  1.523
 ZYG  C39  H39   single    0.970  0.020  1.090
 ZYG  C39  H39A  single    0.970  0.020  1.090
 ZYG  C40  C41   single    1.524  0.020  1.524
 ZYG  C40  H40   single    0.970  0.020  1.090
 ZYG  C40  H40A  single    0.970  0.020  1.090
 ZYG  C41  C42   single    1.523  0.020  1.523
 ZYG  C41  H41   single    0.970  0.020  1.090
 ZYG  C41  H41A  single    0.970  0.020  1.090
 ZYG  C42  N43   single    1.446  0.020  1.446
 ZYG  C42  H42   single    0.970  0.020  1.090
 ZYG  C42  H42A  single    0.970  0.020  1.090
 ZYG  N43  O44   single    1.371  0.020  1.371
 ZYG  N43  C45   single    1.354  0.020  1.354
 ZYG  O44  HO44  single    0.850  0.020  0.980
 ZYG  C45  O46   double    1.223  0.020  1.223
 ZYG  C45  C47   single    1.513  0.020  1.513
 ZYG  C47  C48   single    1.522  0.020  1.522
 ZYG  C47  H47   single    0.970  0.020  1.090
 ZYG  C47  H47A  single    0.970  0.020  1.090
 ZYG  C48  C49   single    1.524  0.020  1.524
 ZYG  C48  H48   single    0.970  0.020  1.090
 ZYG  C48  H48A  single    0.970  0.020  1.090
 ZYG  C49  C50   single    1.523  0.020  1.523
 ZYG  C49  H49   single    0.970  0.020  1.090
 ZYG  C49  H49A  single    0.970  0.020  1.090
 ZYG  C50  C51   single    1.523  0.020  1.523
 ZYG  C50  H50   single    0.970  0.020  1.090
 ZYG  C50  H50A  single    0.970  0.020  1.090
 ZYG  C51  C52   single    1.524  0.020  1.524
 ZYG  C51  H51   single    0.970  0.020  1.090
 ZYG  C51  H51A  single    0.970  0.020  1.090
 ZYG  O51  C54   deloc     1.250  0.020  1.250
 ZYG  C52  C53   single    1.520  0.020  1.520
 ZYG  C52  H52   single    0.970  0.020  1.090
 ZYG  C52  H52A  single    0.970  0.020  1.090
 ZYG  O52  C54   deloc     1.247  0.020  1.247
 ZYG  C53  C54   single    1.538  0.020  1.538
 ZYG  C53  H53   single    0.970  0.020  1.090
 ZYG  C53  H53A  single    0.970  0.020  1.090
 ZYG  C56  H56   single    0.970  0.020  1.090
 ZYG  C56  H56A  single    0.970  0.020  1.090
 ZYG  C56  H56B  single    0.970  0.020  1.090
 ZYG  C30  H522  single    0.970  0.020  1.090
 ZYG  C31  H532  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
 ZYG  HO2   O2   C3    108.55  3.000
 ZYG  C8    C3   C4    118.98  3.000
 ZYG  C8    C3   O2    122.63  3.000
 ZYG  C4    C3   O2    118.39  3.000
 ZYG  H4    C4   C5    120.67  3.000
 ZYG  H4    C4   C3    119.01  3.000
 ZYG  C5    C4   C3    120.32  3.000
 ZYG  H5    C5   C6    119.86  3.000
 ZYG  H5    C5   C4    119.18  3.000
 ZYG  C6    C5   C4    120.96  3.000
 ZYG  H6    C6   C7    120.28  3.000
 ZYG  H6    C6   C5    120.48  3.000
 ZYG  C7    C6   C5    119.24  3.000
 ZYG  H7    C7   C8    119.63  3.000
 ZYG  H7    C7   C6    119.53  3.000
 ZYG  C8    C7   C6    120.84  3.000
 ZYG  C10   C8   C7    121.47  3.000
 ZYG  C10   C8   C3    118.86  3.000
 ZYG  C7    C8   C3    119.67  3.000
 ZYG  O14   C10  N11   117.52  3.000
 ZYG  O14   C10  C8    118.72  3.000
 ZYG  N11   C10  C8    123.77  3.000
 ZYG  C12   N11  C10   107.63  3.000
 ZYG  H12   C12  C15   111.51  3.000
 ZYG  H12   C12  C13   111.43  3.000
 ZYG  C15   C12  C13   111.39  3.000
 ZYG  H12   C12  N11   110.55  3.000
 ZYG  C15   C12  N11   108.37  3.000
 ZYG  C13   C12  N11   103.25  3.000
 ZYG  H13A  C13  H13   109.06  3.000
 ZYG  H13A  C13  O14   108.68  3.000
 ZYG  H13   C13  O14   108.67  3.000
 ZYG  H13A  C13  C12   111.92  3.000
 ZYG  H13   C13  C12   114.57  3.000
 ZYG  O14   C13  C12   103.66  3.000
 ZYG  C13   O14  C10   106.64  3.000
 ZYG  N17   C15  O16   124.91  3.000
 ZYG  N17   C15  C12   115.25  3.000
 ZYG  O16   C15  C12   119.83  3.000
 ZYG  HN17  N17  C18   116.81  3.000
 ZYG  HN17  N17  C15   117.62  3.000
 ZYG  C18   N17  C15   125.41  3.000
 ZYG  H18   C18  C39   107.51  3.000
 ZYG  H18   C18  C19   107.81  3.000
 ZYG  C39   C18  C19   112.46  3.000
 ZYG  H18   C18  N17   104.66  3.000
 ZYG  C39   C18  N17   113.41  3.000
 ZYG  C19   C18  N17   110.49  3.000
 ZYG  H19   C19  O21   110.96  3.000
 ZYG  H19   C19  O20   105.14  3.000
 ZYG  O21   C19  O20   112.44  3.000
 ZYG  H19   C19  C18   109.07  3.000
 ZYG  O21   C19  C18   107.01  3.000
 ZYG  O20   C19  C18   112.23  3.000
 ZYG  H521  O20  C19   110.11  3.000
 ZYG  C22   O21  C19   116.17  3.000
 ZYG  H22   C22  C56   109.50  3.000
 ZYG  H22   C22  C25   108.18  3.000
 ZYG  C56   C22  C25   111.26  3.000
 ZYG  H22   C22  O21   110.02  3.000
 ZYG  C56   C22  O21   110.93  3.000
 ZYG  C25   C22  O21   106.88  3.000
 ZYG  H25A  C25  H25   106.98  3.000
 ZYG  H25A  C25  C27   111.68  3.000
 ZYG  H25   C25  C27   108.97  3.000
 ZYG  H25A  C25  C22   109.97  3.000
 ZYG  H25   C25  C22   108.89  3.000
 ZYG  C27   C25  C22   110.25  3.000
 ZYG  N29   C27  O28   121.73  3.000
 ZYG  N29   C27  C25   116.03  3.000
 ZYG  O28   C27  C25   122.23  3.000
 ZYG  HN29  N29  C30   119.27  3.000
 ZYG  HN29  N29  C27   119.18  3.000
 ZYG  C30   N29  C27   121.12  3.000
 ZYG  H522  C30  C37   104.44  3.000
 ZYG  H522  C30  C31   107.58  3.000
 ZYG  C37   C30  C31   112.32  3.000
 ZYG  H522  C30  N29   109.47  3.000
 ZYG  C37   C30  N29   111.09  3.000
 ZYG  C31   C30  N29   111.60  3.000
 ZYG  H532  C31  H31   106.11  3.000
 ZYG  H532  C31  C32   108.70  3.000
 ZYG  H31   C31  C32   110.03  3.000
 ZYG  H532  C31  C30   107.60  3.000
 ZYG  H31   C31  C30   107.41  3.000
 ZYG  C32   C31  C30   116.48  3.000
 ZYG  H32A  C32  H32   104.88  3.000
 ZYG  H32A  C32  C33   108.92  3.000
 ZYG  H32   C32  C33   108.54  3.000
 ZYG  H32A  C32  C31   110.48  3.000
 ZYG  H32   C32  C31   107.32  3.000
 ZYG  C33   C32  C31   116.09  3.000
 ZYG  H33A  C33  H33   106.23  3.000
 ZYG  H33A  C33  C34   107.13  3.000
 ZYG  H33   C33  C34   109.13  3.000
 ZYG  H33A  C33  C32   108.07  3.000
 ZYG  H33   C33  C32   110.71  3.000
 ZYG  C34   C33  C32   115.13  3.000
 ZYG  H34A  C34  H34   106.34  3.000
 ZYG  H34A  C34  N35   109.78  3.000
 ZYG  H34   C34  N35   105.67  3.000
 ZYG  H34A  C34  C33   111.59  3.000
 ZYG  H34   C34  C33   109.04  3.000
 ZYG  N35   C34  C33   113.97  3.000
 ZYG  C37   N35  O36   115.69  3.000
 ZYG  C37   N35  C34   128.36  3.000
 ZYG  O36   N35  C34   113.57  3.000
 ZYG  HO36  O36  N35   104.15  3.000
 ZYG  O38   C37  N35   120.65  3.000
 ZYG  O38   C37  C30   122.26  3.000
 ZYG  N35   C37  C30   117.09  3.000
 ZYG  H39A  C39  H39   106.45  3.000
 ZYG  H39A  C39  C40   108.96  3.000
 ZYG  H39   C39  C40   109.61  3.000
 ZYG  H39A  C39  C18   107.60  3.000
 ZYG  H39   C39  C18   110.49  3.000
 ZYG  C40   C39  C18   113.45  3.000
 ZYG  H40A  C40  H40   106.15  3.000
 ZYG  H40A  C40  C41   108.81  3.000
 ZYG  H40   C40  C41   109.71  3.000
 ZYG  H40A  C40  C39   109.94  3.000
 ZYG  H40   C40  C39   109.88  3.000
 ZYG  C41   C40  C39   112.17  3.000
 ZYG  H41A  C41  H41   106.99  3.000
 ZYG  H41A  C41  C42   109.58  3.000
 ZYG  H41   C41  C42   109.52  3.000
 ZYG  H41A  C41  C40   110.12  3.000
 ZYG  H41   C41  C40   109.38  3.000
 ZYG  C42   C41  C40   111.16  3.000
 ZYG  H42A  C42  H42   106.69  3.000
 ZYG  H42A  C42  N43   107.73  3.000
 ZYG  H42   C42  N43   107.58  3.000
 ZYG  H42A  C42  C41   110.02  3.000
 ZYG  H42   C42  C41   110.54  3.000
 ZYG  N43   C42  C41   113.97  3.000
 ZYG  C45   N43  O44   118.47  3.000
 ZYG  C45   N43  C42   125.06  3.000
 ZYG  O44   N43  C42   115.03  3.000
 ZYG  HO44  O44  N43   106.27  3.000
 ZYG  C47   C45  O46   122.75  3.000
 ZYG  C47   C45  N43   116.52  3.000
 ZYG  O46   C45  N43   120.71  3.000
 ZYG  H47A  C47  H47   105.42  3.000
 ZYG  H47A  C47  C48   110.14  3.000
 ZYG  H47   C47  C48   109.50  3.000
 ZYG  H47A  C47  C45   108.76  3.000
 ZYG  H47   C47  C45   109.73  3.000
 ZYG  C48   C47  C45   113.01  3.000
 ZYG  H48A  C48  H48   106.40  3.000
 ZYG  H48A  C48  C49   109.07  3.000
 ZYG  H48   C48  C49   109.58  3.000
 ZYG  H48A  C48  C47   109.61  3.000
 ZYG  H48   C48  C47   110.50  3.000
 ZYG  C49   C48  C47   111.54  3.000
 ZYG  H49A  C49  H49   105.96  3.000
 ZYG  H49A  C49  C50   109.51  3.000
 ZYG  H49   C49  C50   109.09  3.000
 ZYG  H49A  C49  C48   109.68  3.000
 ZYG  H49   C49  C48   109.19  3.000
 ZYG  C50   C49  C48   113.16  3.000
 ZYG  H50A  C50  H50   105.99  3.000
 ZYG  H50A  C50  C51   109.26  3.000
 ZYG  H50   C50  C51   109.46  3.000
 ZYG  H50A  C50  C49   109.08  3.000
 ZYG  H50   C50  C49   109.68  3.000
 ZYG  C51   C50  C49   113.13  3.000
 ZYG  H51A  C51  H51   105.79  3.000
 ZYG  H51A  C51  C52   109.42  3.000
 ZYG  H51   C51  C52   109.44  3.000
 ZYG  H51A  C51  C50   109.37  3.000
 ZYG  H51   C51  C50   109.04  3.000
 ZYG  C52   C51  C50   113.48  3.000
 ZYG  H52A  C52  H52   105.87  3.000
 ZYG  H52A  C52  C53   109.82  3.000
 ZYG  H52   C52  C53   109.79  3.000
 ZYG  H52A  C52  C51   109.06  3.000
 ZYG  H52   C52  C51   109.42  3.000
 ZYG  C53   C52  C51   112.65  3.000
 ZYG  H53A  C53  H53   104.71  3.000
 ZYG  H53A  C53  C54   107.69  3.000
 ZYG  H53   C53  C54   108.59  3.000
 ZYG  H53A  C53  C52   109.30  3.000
 ZYG  H53   C53  C52   109.65  3.000
 ZYG  C54   C53  C52   116.26  3.000
 ZYG  C53   C54  O52   117.90  3.000
 ZYG  C53   C54  O51   115.99  3.000
 ZYG  O52   C54  O51   126.11  3.000
 ZYG  H56B  C56  H56A  108.04  3.000
 ZYG  H56B  C56  H56   108.20  3.000
 ZYG  H56A  C56  H56   107.40  3.000
 ZYG  H56B  C56  C22   110.77  3.000
 ZYG  H56A  C56  C22   111.73  3.000
 ZYG  H56   C56  C22   110.55  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
 ZYG  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 ZYG  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 ZYG  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 ZYG  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 ZYG  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 ZYG  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 ZYG  CONST_07  C10   C8   C3   C4    180.00   0.0  0
 ZYG  CONST_08  C10   C8   C7   C6    180.00   0.0  0
 ZYG  CONST_09  C5    C4   C3   O2    180.00   0.0  0
 ZYG  CONST_10  C7    C8   C3   O2    180.00   0.0  0
 ZYG  CONST_11  C10   C8   C3   O2      0.00   0.0  0
 ZYG  CONST_12  H5    C5   C4   C3    180.00   0.0  0
 ZYG  CONST_13  H7    C7   C8   C3    180.00   0.0  0
 ZYG  CONST_14  H6    C6   C5   C4    180.00   0.0  0
 ZYG  CONST_15  H4    C4   C5   C6    180.00   0.0  0
 ZYG  CONST_16  C18   N17  C15  C12   180.00   0.0  0
 ZYG  CONST_17  C30   N29  C27  C25   180.00   0.0  0
 ZYG  CONST_18  C30   N29  C27  O28     0.00   0.0  0
 ZYG  CONST_19  HN17  N17  C15  C12     0.00   0.0  0
 ZYG  CONST_20  C18   N17  C15  O16     0.00   0.0  0
 ZYG  CONST_21  O46   C45  N43  C42     0.00   0.0  0
 ZYG  CONST_22  C47   C45  N43  C42   180.00   0.0  0
 ZYG  CONST_23  O46   C45  N43  O44   180.00   0.0  0
 ZYG  CONST_24  C47   C45  N43  O44     0.00   0.0  0
 ZYG  CONST_25  HN29  N29  C27  C25     0.00   0.0  0
 ZYG  Var_01    N11   C10  C8   C3      2.69  30.0  2
 ZYG  Var_02    C12   C13  O14  C10    -9.25  30.0  1
 ZYG  Var_03    C41   C40  C39  C18  -175.32  30.0  3
 ZYG  Var_04    O28   C27  C25  C22    54.28  30.0  3
 ZYG  Var_05    C42   C41  C40  C39  -174.26  30.0  3
 ZYG  Var_06    N43   C42  C41  C40   177.22  30.0  3
 ZYG  Var_07    O44   N43  C42  C41   -68.46  30.0  3
 ZYG  Var_08    C48   C47  C45  N43  -166.55  30.0  3
 ZYG  Var_09    C49   C48  C47  C45   176.97  30.0  3
 ZYG  Var_10    C50   C49  C48  C47  -175.74  30.0  3
 ZYG  Var_11    C51   C50  C49  C48   178.43  30.0  3
 ZYG  Var_12    C52   C51  C50  C49  -177.89  30.0  3
 ZYG  Var_13    C53   C52  C51  C50   179.13  30.0  3
 ZYG  Var_14    C54   C53  C52  C51   179.61  30.0  3
 ZYG  Var_15    C52   C53  C54  O51   171.20  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
 ZYG  chir_01  C12  N11  C13  C15  negativ
 ZYG  chir_02  C18  N17  C19  C39  positiv
 ZYG  chir_03  C19  O21  O20  C18  negativ
 ZYG  chir_04  C22  O21  C25  C56  positiv
 ZYG  chir_05  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
 ZYG  plan-1  O51   0.020
 ZYG  plan-1  O52   0.020
 ZYG  plan-1  C53   0.020
 ZYG  plan-1  C54   0.020
 ZYG  plan-2  O2    0.020
 ZYG  plan-2  C3    0.020
 ZYG  plan-2  C4    0.020
 ZYG  plan-2  C5    0.020
 ZYG  plan-2  C6    0.020
 ZYG  plan-2  C7    0.020
 ZYG  plan-2  C8    0.020
 ZYG  plan-2  C10   0.020
 ZYG  plan-2  H4    0.020
 ZYG  plan-2  H5    0.020
 ZYG  plan-2  H6    0.020
 ZYG  plan-2  H7    0.020
 ZYG  plan-3  C25   0.020
 ZYG  plan-3  C27   0.020
 ZYG  plan-3  O28   0.020
 ZYG  plan-3  N29   0.020
 ZYG  plan-3  C30   0.020
 ZYG  plan-3  HN29  0.020
 ZYG  plan-4  C30   0.020
 ZYG  plan-4  C34   0.020
 ZYG  plan-4  N35   0.020
 ZYG  plan-4  O36   0.020
 ZYG  plan-4  C37   0.020
 ZYG  plan-4  O38   0.020
 ZYG  plan-5  C42   0.020
 ZYG  plan-5  N43   0.020
 ZYG  plan-5  O44   0.020
 ZYG  plan-5  C45   0.020
 ZYG  plan-5  O46   0.020
 ZYG  plan-5  C47   0.020
 ZYG  plan-6  C12   0.020
 ZYG  plan-6  C15   0.020
 ZYG  plan-6  O16   0.020
 ZYG  plan-6  N17   0.020
 ZYG  plan-6  C18   0.020
 ZYG  plan-6  HN17  0.020

