# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 12:32:32 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: N-[(4S)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCNC(=O)CCCCCCCCCc1ccccc1)C(N)=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
 ZOY  ZOY  "N-[(4S)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide"
  ligand  61  26  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZOY
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
 ZOY  N    N  NH2   0  -0.776  115.0637  -2.9192  12.3243
 ZOY  C1   C  CH1   0  -0.208  116.0901  -2.0075  11.8733
 ZOY  C16  C  CH2   0  -0.574  120.6523  -7.2883  11.6194
 ZOY  C17  C  CH2   0  -0.426  122.1631  -7.4804  11.6569
 ZOY  C18  C  CH2   0  -0.422  122.8293  -7.3008  10.2966
 ZOY  C19  C  CH2   0  -0.418  124.3132  -7.6565  10.2873
 ZOY  C2   C  CH2   0  -0.430  116.9492  -2.6531  10.7788
 ZOY  C20  C  CH2   0  -0.423  125.1837  -6.7478  11.1479
 ZOY  C21  C  CH2   0  -0.415  126.6607  -7.1198  11.0800
 ZOY  C22  C  CH2   0  -0.418  127.5864  -6.1832  11.8516
 ZOY  C23  C  CH2   0  -0.428  127.3570  -6.1867  13.3579
 ZOY  C24  C  CH2   0  -0.507  128.3279  -5.2859  14.1267
 ZOY  C25  C  CR6   0   0.132  129.7596  -5.7392  14.0397
 ZOY  C26  C  CR16  0  -0.312  130.7010  -5.0447  13.2847
 ZOY  C27  C  CR16  0  -0.240  132.0169  -5.4849  13.2001
 ZOY  C28  C  CR16  0  -0.273  132.4130  -6.6325  13.8724
 ZOY  C29  C  CR16  0  -0.239  131.4834  -7.3353  14.6299
 ZOY  C3   C  CH2   0  -0.419  117.6045  -3.9568  11.2131
 ZOY  C30  C  CR16  0  -0.303  130.1717  -6.8906  14.7107
 ZOY  C4   C  CH2   0  -0.281  118.5788  -4.4646  10.1556
 ZOY  C5   C  C     0   0.545  120.2416  -5.8628  11.3086
 ZOY  C6   C  C     0   0.485  115.5375  -0.6825  11.3342
 ZOY  N1   N  NH1   0  -0.633  119.1833  -5.7349  10.4903
 ZOY  N2   N  NH2   0  -0.798  116.3892   0.3533  11.3926
 ZOY  O1   O  O     0  -0.501  120.8269  -4.9006  11.7894
 ZOY  O2   O  O     0  -0.480  114.4135  -0.5971  10.8622
 ZOY  H1   H  HNH2  0   0.348  114.5367  -2.5013  13.0812
 ZOY  H8   H  HNH2  0   0.338  114.3979  -3.0752  11.5764
 ZOY  H    H  HCH1  0   0.249  116.7432  -1.7883  12.7253
 ZOY  H5   H  HCH2  0   0.270  120.2290  -7.5322  12.5992
 ZOY  H3   H  HCH2  0   0.242  120.2021  -7.9873  10.9099
 ZOY  H30  H  HCH2  0   0.224  122.3710  -8.4888  12.0260
 ZOY  H31  H  HCH2  0   0.225  122.5943  -6.7947  12.3887
 ZOY  H32  H  HCH2  0   0.213  122.7043  -6.2684   9.9534
 ZOY  H33  H  HCH2  0   0.217  122.3109  -7.9285   9.5647
 ZOY  H34  H  HCH2  0   0.206  124.4365  -8.6946  10.6163
 ZOY  H35  H  HCH2  0   0.216  124.6793  -7.6221   9.2562
 ZOY  H9   H  HCH2  0   0.234  117.7235  -1.9429  10.4739
 ZOY  H10  H  HCH2  0   0.228  116.3297  -2.8288   9.8919
 ZOY  H36  H  HCH2  0   0.204  125.0562  -5.7093  10.8202
 ZOY  H37  H  HCH2  0   0.220  124.8410  -6.7825  12.1854
 ZOY  H39  H  HCH2  0   0.206  126.7939  -8.1431  11.4489
 ZOY  H38  H  HCH2  0   0.214  126.9723  -7.1362  10.0305
 ZOY  H40  H  HCH2  0   0.222  128.6224  -6.4669  11.6450
 ZOY  H41  H  HCH2  0   0.205  127.4713  -5.1617  11.4718
 ZOY  H42  H  HCH2  0   0.228  126.3398  -5.8563  13.5828
 ZOY  H43  H  HCH2  0   0.214  127.4351  -7.2116  13.7361
 ZOY  H44  H  HCH2  0   0.235  128.2414  -4.2618  13.7531
 ZOY  H45  H  HCH2  0   0.244  128.0231  -5.2581  15.1763
 ZOY  H46  H  HCR6  0   0.243  130.4028  -4.1459  12.7571
 ZOY  H47  H  HCR6  0   0.249  132.7327  -4.9286  12.6080
 ZOY  H48  H  HCR6  0   0.249  133.4376  -6.9759  13.8101
 ZOY  H49  H  HCR6  0   0.249  131.7827  -8.2292  15.1625
 ZOY  H12  H  HCH2  0   0.227  116.8437  -4.7163  11.3997
 ZOY  H11  H  HCH2  0   0.222  118.1390  -3.8043  12.1549
 ZOY  H50  H  HCR6  0   0.244  129.4566  -7.4432  15.3102
 ZOY  H13  H  HCH2  0   0.235  119.3672  -3.7286   9.9888
 ZOY  H14  H  HCH2  0   0.243  118.0604  -4.5905   9.2037
 ZOY  H15  H  HNH1  0   0.396  118.7252  -6.5694  10.1632
 ZOY  H17  H  HNH2  0   0.396  116.1413   1.2473  11.0005
 ZOY  H16  H  HNH2  0   0.405  117.3101   0.2617  11.7861

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
 ZOY  C4   N1   single    1.446  0.020  1.446
 ZOY  C4   C3   single    1.525  0.020  1.525
 ZOY  N1   C5   single    1.344  0.020  1.344
 ZOY  C18  C19  single    1.526  0.020  1.526
 ZOY  C18  C17  single    1.525  0.020  1.525
 ZOY  C2   C3   single    1.522  0.020  1.522
 ZOY  C2   C1   single    1.534  0.020  1.534
 ZOY  C19  C20  single    1.524  0.020  1.524
 ZOY  C5   O1   double    1.225  0.020  1.225
 ZOY  C5   C16  single    1.516  0.020  1.516
 ZOY  C16  C17  single    1.523  0.020  1.523
 ZOY  O2   C6   double    1.222  0.020  1.222
 ZOY  C20  C21  single    1.525  0.020  1.525
 ZOY  C21  C22  single    1.526  0.020  1.526
 ZOY  C6   N2   single    1.342  0.020  1.342
 ZOY  C6   C1   single    1.534  0.020  1.534
 ZOY  C1   N    single    1.445  0.020  1.445
 ZOY  C22  C23  single    1.524  0.020  1.524
 ZOY  C26  C27  aromatic  1.390  0.020  1.390
 ZOY  C26  C25  aromatic  1.392  0.020  1.392
 ZOY  C27  C28  aromatic  1.388  0.020  1.388
 ZOY  C23  C24  single    1.531  0.020  1.531
 ZOY  C24  C25  single    1.504  0.020  1.504
 ZOY  C25  C30  aromatic  1.395  0.020  1.395
 ZOY  C28  C29  aromatic  1.390  0.020  1.390
 ZOY  C30  C29  aromatic  1.387  0.020  1.387
 ZOY  N    H1   single    0.890  0.020  1.040
 ZOY  N    H8   single    0.890  0.020  1.040
 ZOY  C1   H    single    0.970  0.020  1.090
 ZOY  C16  H5   single    0.970  0.020  1.090
 ZOY  C16  H3   single    0.970  0.020  1.090
 ZOY  C17  H30  single    0.970  0.020  1.090
 ZOY  C17  H31  single    0.970  0.020  1.090
 ZOY  C18  H32  single    0.970  0.020  1.090
 ZOY  C18  H33  single    0.970  0.020  1.090
 ZOY  C19  H34  single    0.970  0.020  1.090
 ZOY  C19  H35  single    0.970  0.020  1.090
 ZOY  C2   H9   single    0.970  0.020  1.090
 ZOY  C2   H10  single    0.970  0.020  1.090
 ZOY  C20  H36  single    0.970  0.020  1.090
 ZOY  C20  H37  single    0.970  0.020  1.090
 ZOY  C21  H39  single    0.970  0.020  1.090
 ZOY  C21  H38  single    0.970  0.020  1.090
 ZOY  C22  H40  single    0.970  0.020  1.090
 ZOY  C22  H41  single    0.970  0.020  1.090
 ZOY  C23  H42  single    0.970  0.020  1.090
 ZOY  C23  H43  single    0.970  0.020  1.090
 ZOY  C24  H44  single    0.970  0.020  1.090
 ZOY  C24  H45  single    0.970  0.020  1.090
 ZOY  C26  H46  single    0.930  0.020  1.080
 ZOY  C27  H47  single    0.930  0.020  1.080
 ZOY  C28  H48  single    0.930  0.020  1.080
 ZOY  C29  H49  single    0.930  0.020  1.080
 ZOY  C3   H12  single    0.970  0.020  1.090
 ZOY  C3   H11  single    0.970  0.020  1.090
 ZOY  C30  H50  single    0.930  0.020  1.080
 ZOY  C4   H13  single    0.970  0.020  1.090
 ZOY  C4   H14  single    0.970  0.020  1.090
 ZOY  N1   H15  single    0.860  0.020  1.020
 ZOY  N2   H17  single    0.860  0.020  1.020
 ZOY  N2   H16  single    0.860  0.020  1.020

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
 ZOY  H8   N    H1   105.86  3.000
 ZOY  H8   N    C1   109.48  3.000
 ZOY  H1   N    C1   110.04  3.000
 ZOY  H    C1   C6   108.38  3.000
 ZOY  H    C1   C2   107.77  3.000
 ZOY  C6   C1   C2   108.34  3.000
 ZOY  H    C1   N    107.87  3.000
 ZOY  C6   C1   N    113.51  3.000
 ZOY  C2   C1   N    110.79  3.000
 ZOY  H3   C16  H5   106.21  3.000
 ZOY  H3   C16  C5   110.90  3.000
 ZOY  H5   C16  C5   106.76  3.000
 ZOY  H3   C16  C17  110.11  3.000
 ZOY  H5   C16  C17  109.47  3.000
 ZOY  C5   C16  C17  113.10  3.000
 ZOY  H31  C17  H30  106.13  3.000
 ZOY  H31  C17  C18  110.57  3.000
 ZOY  H30  C17  C18  109.05  3.000
 ZOY  H31  C17  C16  109.21  3.000
 ZOY  H30  C17  C16  108.25  3.000
 ZOY  C18  C17  C16  113.35  3.000
 ZOY  H33  C18  H32  106.08  3.000
 ZOY  H33  C18  C19  108.83  3.000
 ZOY  H32  C18  C19  109.19  3.000
 ZOY  H33  C18  C17  108.78  3.000
 ZOY  H32  C18  C17  109.92  3.000
 ZOY  C19  C18  C17  113.75  3.000
 ZOY  H35  C19  H34  105.96  3.000
 ZOY  H35  C19  C20  108.79  3.000
 ZOY  H34  C19  C20  109.32  3.000
 ZOY  H35  C19  C18  108.88  3.000
 ZOY  H34  C19  C18  109.17  3.000
 ZOY  C20  C19  C18  114.38  3.000
 ZOY  H10  C2   H9   106.18  3.000
 ZOY  H10  C2   C3   109.69  3.000
 ZOY  H9   C2   C3   109.32  3.000
 ZOY  H10  C2   C1   109.16  3.000
 ZOY  H9   C2   C1   108.78  3.000
 ZOY  C3   C2   C1   113.45  3.000
 ZOY  H37  C20  H36  106.09  3.000
 ZOY  H37  C20  C21  109.77  3.000
 ZOY  H36  C20  C21  109.29  3.000
 ZOY  H37  C20  C19  109.75  3.000
 ZOY  H36  C20  C19  109.24  3.000
 ZOY  C21  C20  C19  112.50  3.000
 ZOY  H38  C21  H39  105.91  3.000
 ZOY  H38  C21  C22  108.73  3.000
 ZOY  H39  C21  C22  109.21  3.000
 ZOY  H38  C21  C20  108.79  3.000
 ZOY  H39  C21  C20  109.30  3.000
 ZOY  C22  C21  C20  114.54  3.000
 ZOY  H41  C22  H40  106.01  3.000
 ZOY  H41  C22  C23  109.21  3.000
 ZOY  H40  C22  C23  109.19  3.000
 ZOY  H41  C22  C21  109.45  3.000
 ZOY  H40  C22  C21  108.65  3.000
 ZOY  C23  C22  C21  114.02  3.000
 ZOY  H43  C23  H42  106.15  3.000
 ZOY  H43  C23  C24  109.39  3.000
 ZOY  H42  C23  C24  107.99  3.000
 ZOY  H43  C23  C22  109.44  3.000
 ZOY  H42  C23  C22  110.05  3.000
 ZOY  C24  C23  C22  113.55  3.000
 ZOY  H45  C24  H44  106.38  3.000
 ZOY  H45  C24  C25  109.18  3.000
 ZOY  H44  C24  C25  109.75  3.000
 ZOY  H45  C24  C23  108.67  3.000
 ZOY  H44  C24  C23  109.22  3.000
 ZOY  C25  C24  C23  113.40  3.000
 ZOY  C30  C25  C26  118.22  3.000
 ZOY  C30  C25  C24  120.14  3.000
 ZOY  C26  C25  C24  121.64  3.000
 ZOY  H46  C26  C27  119.56  3.000
 ZOY  H46  C26  C25  119.44  3.000
 ZOY  C27  C26  C25  121.00  3.000
 ZOY  H47  C27  C28  120.07  3.000
 ZOY  H47  C27  C26  119.76  3.000
 ZOY  C28  C27  C26  120.17  3.000
 ZOY  H48  C28  C29  120.27  3.000
 ZOY  H48  C28  C27  120.31  3.000
 ZOY  C29  C28  C27  119.43  3.000
 ZOY  H49  C29  C30  119.82  3.000
 ZOY  H49  C29  C28  120.04  3.000
 ZOY  C30  C29  C28  120.13  3.000
 ZOY  H11  C3   H12  106.89  3.000
 ZOY  H11  C3   C4   109.35  3.000
 ZOY  H12  C3   C4   109.41  3.000
 ZOY  H11  C3   C2   109.67  3.000
 ZOY  H12  C3   C2   110.17  3.000
 ZOY  C4   C3   C2   111.24  3.000
 ZOY  H50  C30  C29  119.49  3.000
 ZOY  H50  C30  C25  119.45  3.000
 ZOY  C29  C30  C25  121.05  3.000
 ZOY  H14  C4   H13  106.72  3.000
 ZOY  H14  C4   N1   107.41  3.000
 ZOY  H13  C4   N1   109.02  3.000
 ZOY  H14  C4   C3   109.87  3.000
 ZOY  H13  C4   C3   110.06  3.000
 ZOY  N1   C4   C3   113.52  3.000
 ZOY  O1   C5   N1   122.73  3.000
 ZOY  O1   C5   C16  121.93  3.000
 ZOY  N1   C5   C16  115.33  3.000
 ZOY  O2   C6   N2   123.13  3.000
 ZOY  N2   C6   C1   115.01  3.000
 ZOY  O2   C6   C1   121.84  3.000
 ZOY  H15  N1   C5   118.51  3.000
 ZOY  H15  N1   C4   117.57  3.000
 ZOY  C5   N1   C4   123.62  3.000
 ZOY  H16  N2   H17  117.29  3.000
 ZOY  H16  N2   C6   121.85  3.000
 ZOY  H17  N2   C6   120.79  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
 ZOY  CONST_01  C28  C27  C26  C25     0.00   0.0  0
 ZOY  CONST_02  C28  C29  C30  C25     0.00   0.0  0
 ZOY  CONST_03  C29  C28  C27  C26     0.00   0.0  0
 ZOY  CONST_04  C29  C30  C25  C26     0.00   0.0  0
 ZOY  CONST_05  C30  C25  C26  C27     0.00   0.0  0
 ZOY  CONST_06  C30  C29  C28  C27     0.00   0.0  0
 ZOY  CONST_07  C27  C26  C25  C24   180.00   0.0  0
 ZOY  CONST_08  C29  C30  C25  C24   180.00   0.0  0
 ZOY  CONST_09  H47  C27  C26  C25   180.00   0.0  0
 ZOY  CONST_10  H49  C29  C30  C25   180.00   0.0  0
 ZOY  CONST_11  H48  C28  C27  C26   180.00   0.0  0
 ZOY  CONST_12  H50  C30  C25  C26   180.00   0.0  0
 ZOY  CONST_13  H49  C29  C28  C27   180.00   0.0  0
 ZOY  CONST_14  H46  C26  C27  C28   180.00   0.0  0
 ZOY  CONST_15  H50  C30  C29  C28   180.00   0.0  0
 ZOY  CONST_16  H47  C27  C28  C29   180.00   0.0  0
 ZOY  CONST_17  H46  C26  C25  C30   180.00   0.0  0
 ZOY  CONST_18  H48  C28  C29  C30   180.00   0.0  0
 ZOY  CONST_19  C4   N1   C5   C16   180.00   0.0  0
 ZOY  CONST_20  O1   C5   N1   C4      0.00   0.0  0
 ZOY  CONST_21  H17  N2   C6   C1    180.00   0.0  0
 ZOY  CONST_22  H16  N2   C6   C1      0.00   0.0  0
 ZOY  CONST_23  H15  N1   C5   C16     0.00   0.0  0
 ZOY  CONST_24  H15  N1   C5   O1    180.00   0.0  0
 ZOY  CONST_25  H17  N2   C6   O2      0.00   0.0  0
 ZOY  CONST_26  H16  N2   C6   O2    180.00   0.0  0
 ZOY  Var_01    C26  C25  C24  C23   108.01  30.0  2
 ZOY  Var_02    C30  C25  C24  C23   -71.17  30.0  2
 ZOY  Var_03    H44  C24  C25  C26   -14.43  30.0  2
 ZOY  Var_04    H45  C24  C25  C26  -130.67  30.0  2
 ZOY  Var_05    H44  C24  C25  C30   166.39  30.0  2
 ZOY  Var_06    H45  C24  C25  C30    50.15  30.0  2
 ZOY  Var_07    C25  C24  C23  C22   -64.79  30.0  3
 ZOY  Var_08    H42  C23  C24  C25   172.88  30.0  2
 ZOY  Var_09    H43  C23  C24  C25    57.77  30.0  2
 ZOY  Var_10    C4   C3   C2   C1   -172.97  30.0  3
 ZOY  Var_11    C19  C18  C17  C16  -172.95  30.0  2
 ZOY  Var_12    C20  C19  C18  C17   -65.16  30.0  3
 ZOY  Var_13    N1   C5   C16  C17   140.35  30.0  1
 ZOY  Var_14    O1   C5   C16  C17   -40.66  30.0  1
 ZOY  Var_15    C21  C20  C19  C18  -178.58  30.0  3
 ZOY  Var_16    C5   C16  C17  C18   -66.94  30.0  2
 ZOY  Var_17    C22  C21  C20  C19   176.16  30.0  3
 ZOY  Var_18    N1   C4   C3   C2   -177.26  30.0  1
 ZOY  Var_19    C23  C22  C21  C20    64.45  30.0  3
 ZOY  Var_20    C24  C23  C22  C21   177.71  30.0  3
 ZOY  Var_21    C5   N1   C4   C3    -81.84  30.0  3
 ZOY  Var_22    H12  C3   C2   C1     65.53  30.0  3
 ZOY  Var_23    H11  C3   C2   C1    -51.87  30.0  3
 ZOY  Var_24    H32  C18  C17  C16    64.27  30.0  2
 ZOY  Var_25    H33  C18  C17  C16   -51.48  30.0  2
 ZOY  Var_26    H34  C19  C18  C17    57.67  30.0  3
 ZOY  Var_27    H35  C19  C18  C17   172.92  30.0  3
 ZOY  Var_28    H36  C20  C19  C18   -57.02  30.0  3
 ZOY  Var_29    H37  C20  C19  C18    58.90  30.0  3
 ZOY  Var_30    H5   C16  C17  C18   174.16  30.0  2
 ZOY  Var_31    H3   C16  C17  C18    57.75  30.0  2
 ZOY  Var_32    H30  C17  C18  C19   -52.29  30.0  3
 ZOY  Var_33    H31  C17  C18  C19    64.04  30.0  3
 ZOY  Var_34    H39  C21  C20  C19   -60.94  30.0  3
 ZOY  Var_35    H38  C21  C20  C19    54.27  30.0  3
 ZOY  Var_36    H13  C4   C3   C2     60.25  30.0  1
 ZOY  Var_37    H14  C4   C3   C2    -56.98  30.0  1
 ZOY  Var_38    H32  C18  C19  C20    58.02  30.0  1
 ZOY  Var_39    H33  C18  C19  C20   173.40  30.0  1
 ZOY  Var_40    H40  C22  C21  C20  -173.53  30.0  3
 ZOY  Var_41    H41  C22  C21  C20   -58.19  30.0  3
 ZOY  Var_42    H34  C19  C20  C21    58.67  30.0  1
 ZOY  Var_43    H35  C19  C20  C21   -56.60  30.0  1
 ZOY  Var_44    H42  C23  C22  C21   -61.11  30.0  3
 ZOY  Var_45    H43  C23  C22  C21    55.17  30.0  3
 ZOY  Var_46    H36  C20  C21  C22    54.64  30.0  1
 ZOY  Var_47    H37  C20  C21  C22   -61.33  30.0  1
 ZOY  Var_48    H44  C24  C23  C22    57.94  30.0  3
 ZOY  Var_49    H45  C24  C23  C22   173.61  30.0  3
 ZOY  Var_50    H39  C21  C22  C23   -58.50  30.0  1
 ZOY  Var_51    H38  C21  C22  C23  -173.64  30.0  1
 ZOY  Var_52    H40  C22  C23  C24    55.98  30.0  2
 ZOY  Var_53    H41  C22  C23  C24   -59.52  30.0  2
 ZOY  Var_54    H15  N1   C4   C3     91.82  30.0  3
 ZOY  Var_55    H9   C2   C3   C4    -51.37  30.0  1
 ZOY  Var_56    H10  C2   C3   C4     64.67  30.0  1
 ZOY  Var_57    H13  C4   N1   C5     41.23  30.0  1
 ZOY  Var_58    H14  C4   N1   C5    156.50  30.0  1
 ZOY  Var_59    H30  C17  C16  C5    171.95  30.0  3
 ZOY  Var_60    H31  C17  C16  C5     56.82  30.0  3
 ZOY  Var_61    H12  C3   C4   N1    -55.30  30.0  3
 ZOY  Var_62    H11  C3   C4   N1     61.46  30.0  3
 ZOY  Var_63    H5   C16  C5   N1    -99.20  30.0  3
 ZOY  Var_64    H3   C16  C5   N1     16.08  30.0  3
 ZOY  Var_65    H5   C16  C5   O1     79.79  30.0  3
 ZOY  Var_66    H3   C16  C5   O1   -164.93  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
 ZOY  chir_01  C1  C2  C6  N  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
 ZOY  plan-1  C24  0.020
 ZOY  plan-1  C25  0.020
 ZOY  plan-1  C26  0.020
 ZOY  plan-1  C27  0.020
 ZOY  plan-1  C28  0.020
 ZOY  plan-1  C29  0.020
 ZOY  plan-1  C30  0.020
 ZOY  plan-1  H46  0.020
 ZOY  plan-1  H47  0.020
 ZOY  plan-1  H48  0.020
 ZOY  plan-1  H49  0.020
 ZOY  plan-1  H50  0.020
 ZOY  plan-2  C16  0.020
 ZOY  plan-2  C4   0.020
 ZOY  plan-2  C5   0.020
 ZOY  plan-2  N1   0.020
 ZOY  plan-2  O1   0.020
 ZOY  plan-2  H15  0.020
 ZOY  plan-3  C1   0.020
 ZOY  plan-3  C6   0.020
 ZOY  plan-3  N2   0.020
 ZOY  plan-3  O2   0.020
 ZOY  plan-3  H17  0.020
 ZOY  plan-3  H16  0.020

