# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 21:03:13 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)OCCCNC(=O)[C@@H]4CCCN4C(=O)/C=C/c5ccc(O)c(O)c5
#
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
 ZXY  ZXY  N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide  ligand  75  45  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZXY
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
 ZXY  N     N  NT    0  -0.486    4.4814   0.5495   2.2991
 ZXY  CA    C  CH1   0  -0.216    3.1693   0.4656   2.9012
 ZXY  CB    C  CH2   0  -0.469    3.3416   1.2124   4.2310
 ZXY  CG    C  CH2   0  -0.474    4.4287   2.2359   3.9276
 ZXY  CD    C  CH2   0  -0.277    5.3657   1.4888   2.9854
 ZXY  C     C  C     0   0.574    2.1251   1.1448   2.0197
 ZXY  O     O  O     0  -0.493    2.3984   2.0939   1.3010
 ZXY  N1    N  NH1   0  -0.647    0.8843   0.6595   2.1531
 ZXY  C2    C  CH2   0  -0.242   -0.2519   1.2076   1.4442
 ZXY  C3    C  CH2   0  -0.516   -1.5367   0.5491   1.9216
 ZXY  C4    C  CH2   0  -0.152   -2.7223   1.0521   1.1266
 ZXY  O5    O  O2    0  -0.488   -3.8963   0.3886   1.6008
 ZXY  C6    C  CR6   0   0.124   -4.9535   0.4307   0.7567
 ZXY  C7    C  CR6   0   0.288   -5.0776  -0.4695  -0.2510
 ZXY  O6    O  O     0  -0.461   -6.1125  -0.4267  -1.1069
 ZXY  C9    C  CR66  0   0.413   -7.0715   0.5142  -1.0187
 ZXY  C10   C  CR66  0  -0.343   -7.0219   1.4765  -0.0104
 ZXY  C11   C  CR6   0   0.464   -5.9348   1.4808   0.9381
 ZXY  C12   C  CR16  0  -0.516   -8.0841   0.4669  -1.9593
 ZXY  C13   C  CR6   0   0.398   -9.0885   1.4270  -1.8800
 ZXY  C14   C  CR16  0  -0.456   -9.0814   2.4116  -0.8875
 ZXY  C15   C  CR6   0   0.405   -8.0584   2.4417   0.0407
 ZXY  O16   O  O     0  -0.492   -5.8359   2.3279   1.8363
 ZXY  O17   O  OH1   0  -0.628   -8.0560   3.3836   0.9783
 ZXY  O18   O  OH1   0  -0.615  -10.1043   1.4554  -2.7477
 ZXY  C19   C  CR6   0  -0.009   -4.1305  -1.5371  -0.5789
 ZXY  C20   C  CR16  0  -0.405   -3.4959  -2.2767   0.4239
 ZXY  C21   C  CR6   0   0.286   -2.5925  -3.2689   0.0990
 ZXY  C22   C  CR6   0   0.302   -2.2988  -3.5424  -1.2461
 ZXY  C23   C  CR16  0  -0.333   -2.9369  -2.8138  -2.2383
 ZXY  C24   C  CR16  0  -0.292   -3.8502  -1.8241  -1.9132
 ZXY  O25   O  OH1   0  -0.621   -1.4183  -4.4934  -1.5963
 ZXY  O26   O  OH1   0  -0.643   -1.9441  -4.0266   1.0102
 ZXY  C27   C  C     0   0.580    4.7355  -0.1415   1.1709
 ZXY  C28   C  C1    0  -0.435    6.1000  -0.0380   0.6147
 ZXY  C29   C  C1    0  -0.227    6.4399  -0.7217  -0.4850
 ZXY  O30   O  O     0  -0.511    3.8633  -0.8364   0.6517
 ZXY  C31   C  CR6   0   0.148    7.7403  -0.7294  -1.1420
 ZXY  C32   C  CR16  0  -0.329    8.8160   0.0544  -0.7236
 ZXY  C33   C  CR16  0  -0.351   10.0285  -0.0073  -1.3875
 ZXY  C34   C  CR6   0   0.255   10.1985  -0.8500  -2.4782
 ZXY  C35   C  CR6   0   0.310    9.1273  -1.6405  -2.9158
 ZXY  C36   C  CR16  0  -0.402    7.9188  -1.5698  -2.2464
 ZXY  O37   O  OH1   0  -0.635   11.3504  -0.9670  -3.1679
 ZXY  O38   O  OH1   0  -0.633    9.2426  -2.4708  -3.9727
 ZXY  HA    H  HCH1  0   0.282    2.8873  -0.5769   3.0713
 ZXY  HB3   H  HCH2  0   0.263    2.4117   1.6548   4.5871
 ZXY  HB2   H  HCH2  0   0.258    3.6810   0.5080   4.9924
 ZXY  HG3   H  HCH2  0   0.246    4.0089   3.1066   3.4236
 ZXY  HG2   H  HCH2  0   0.257    4.9434   2.5845   4.8216
 ZXY  HD3   H  HCH2  0   0.245    6.1427   0.9546   3.5391
 ZXY  HD2   H  HCH2  0   0.255    5.8552   2.1659   2.2860
 ZXY  HN1   H  HNH1  0   0.403    0.7440  -0.1714   2.7053
 ZXY  H21   H  HCH2  0   0.241   -0.2996   2.2867   1.6078
 ZXY  H2    H  HCH2  0   0.236   -0.1342   1.0548   0.3667
 ZXY  H3    H  HCH2  0   0.243   -1.4587  -0.5352   1.7979
 ZXY  H31   H  HCH2  0   0.252   -1.6831   0.7498   2.9860
 ZXY  H4    H  HCH2  0   0.235   -2.8367   2.1359   1.2350
 ZXY  H41   H  HCH2  0   0.225   -2.5776   0.8363   0.0626
 ZXY  H12   H  HCR6  0   0.295   -8.0873  -0.2962  -2.7276
 ZXY  H14   H  HCR6  0   0.281   -9.8743   3.1477  -0.8479
 ZXY  HO17  H  HOH1  0   0.477   -7.2516   3.2545   1.5346
 ZXY  HO18  H  HOH1  0   0.484  -10.0285   0.7393  -3.3893
 ZXY  H20   H  HCR6  0   0.285   -3.7201  -2.0931   1.4665
 ZXY  H23   H  HCR6  0   0.275   -2.7112  -3.0256  -3.2756
 ZXY  H24   H  HCR6  0   0.264   -4.3219  -1.2683  -2.7117
 ZXY  HO25  H  HOH1  0   0.477   -1.0654  -4.9389  -0.8164
 ZXY  HO26  H  HOH1  0   0.484   -2.2297  -3.8159   1.9062
 ZXY  H28   H  H     0   0.269    6.8226   0.5899   1.1189
 ZXY  H29   H  H     0   0.257    5.6833  -1.3485  -0.9475
 ZXY  H32   H  HCR6  0   0.255    8.7216   0.7240   0.1204
 ZXY  H33   H  HCR6  0   0.280   10.8560   0.6086  -1.0547
 ZXY  H36   H  HCR6  0   0.267    7.0973  -2.1876  -2.5906
 ZXY  HO37  H  HOH1  0   0.486   12.0362  -0.4014  -2.7955
 ZXY  HO38  H  HOH1  0   0.474   10.1340  -2.4358  -4.3388

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
 ZXY  O37  C34   single    1.348  0.020  1.348
 ZXY  O18  C13   single    1.336  0.020  1.336
 ZXY  C34  C33   aromatic  1.389  0.020  1.389
 ZXY  C34  C35   aromatic  1.401  0.020  1.401
 ZXY  C13  C12   aromatic  1.392  0.020  1.392
 ZXY  C13  C14   aromatic  1.398  0.020  1.398
 ZXY  O38  C35   single    1.349  0.020  1.349
 ZXY  C12  C9    aromatic  1.383  0.020  1.383
 ZXY  O26  C21   single    1.351  0.020  1.351
 ZXY  C33  C32   aromatic  1.384  0.020  1.384
 ZXY  C35  C36   aromatic  1.383  0.020  1.383
 ZXY  C21  C20   aromatic  1.381  0.020  1.381
 ZXY  C21  C22   aromatic  1.404  0.020  1.404
 ZXY  C14  C15   aromatic  1.382  0.020  1.382
 ZXY  C20  C19   aromatic  1.398  0.020  1.398
 ZXY  C9   O6    single    1.346  0.020  1.346
 ZXY  C9   C10   aromatic  1.395  0.020  1.395
 ZXY  O6   C7    single    1.344  0.020  1.344
 ZXY  C32  C31   aromatic  1.395  0.020  1.395
 ZXY  O25  C22   single    1.343  0.020  1.343
 ZXY  C36  C31   aromatic  1.399  0.020  1.399
 ZXY  C22  C23   aromatic  1.387  0.020  1.387
 ZXY  C19  C7    single    1.464  0.020  1.464
 ZXY  C19  C24   aromatic  1.393  0.020  1.393
 ZXY  C15  C10   aromatic  1.417  0.020  1.417
 ZXY  C15  O17   single    1.329  0.020  1.329
 ZXY  C10  C11   single    1.443  0.020  1.443
 ZXY  C7   C6    double    1.357  0.020  1.357
 ZXY  C31  C29   single    1.457  0.020  1.457
 ZXY  C23  C24   aromatic  1.385  0.020  1.385
 ZXY  C6   C11   single    1.449  0.020  1.449
 ZXY  C6   O5    single    1.353  0.020  1.353
 ZXY  C11  O16   double    1.239  0.020  1.239
 ZXY  C29  C28   double    1.339  0.020  1.339
 ZXY  C28  C27   single    1.477  0.020  1.477
 ZXY  O5   C4    single    1.430  0.020  1.430
 ZXY  C4   C3    single    1.513  0.020  1.513
 ZXY  C27  O30   double    1.230  0.020  1.230
 ZXY  C27  N     single    1.347  0.020  1.347
 ZXY  CD   N     single    1.461  0.020  1.461
 ZXY  CD   CG    single    1.524  0.020  1.524
 ZXY  N    CA    single    1.446  0.020  1.446
 ZXY  C3   C2    single    1.521  0.020  1.521
 ZXY  CG   CB    single    1.524  0.020  1.524
 ZXY  N1   C2    single    1.447  0.020  1.447
 ZXY  N1   C     single    1.339  0.020  1.339
 ZXY  CA   C     single    1.526  0.020  1.526
 ZXY  CA   CB    single    1.535  0.020  1.535
 ZXY  C    O     double    1.221  0.020  1.221
 ZXY  CA   HA    single    0.970  0.020  1.090
 ZXY  CB   HB3   single    0.970  0.020  1.090
 ZXY  CB   HB2   single    0.970  0.020  1.090
 ZXY  CG   HG3   single    0.970  0.020  1.090
 ZXY  CG   HG2   single    0.970  0.020  1.090
 ZXY  CD   HD3   single    0.970  0.020  1.090
 ZXY  CD   HD2   single    0.970  0.020  1.090
 ZXY  N1   HN1   single    0.860  0.020  1.020
 ZXY  C2   H21   single    0.970  0.020  1.090
 ZXY  C2   H2    single    0.970  0.020  1.090
 ZXY  C3   H3    single    0.970  0.020  1.090
 ZXY  C3   H31   single    0.970  0.020  1.090
 ZXY  C4   H4    single    0.970  0.020  1.090
 ZXY  C4   H41   single    0.970  0.020  1.090
 ZXY  C12  H12   single    0.930  0.020  1.080
 ZXY  C14  H14   single    0.930  0.020  1.080
 ZXY  O17  HO17  single    0.850  0.020  0.980
 ZXY  O18  HO18  single    0.850  0.020  0.980
 ZXY  C20  H20   single    0.930  0.020  1.080
 ZXY  C23  H23   single    0.930  0.020  1.080
 ZXY  C24  H24   single    0.930  0.020  1.080
 ZXY  O25  HO25  single    0.850  0.020  0.980
 ZXY  O26  HO26  single    0.850  0.020  0.980
 ZXY  C28  H28   single    0.930  0.020  1.080
 ZXY  C29  H29   single    0.930  0.020  1.080
 ZXY  C32  H32   single    0.930  0.020  1.080
 ZXY  C33  H33   single    0.930  0.020  1.080
 ZXY  C36  H36   single    0.930  0.020  1.080
 ZXY  O37  HO37  single    0.850  0.020  0.980
 ZXY  O38  HO38  single    0.850  0.020  0.980

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
 ZXY  C27   N    CD   127.51  3.000
 ZXY  CD    N    CA   113.01  3.000
 ZXY  C27   N    CA   119.34  3.000
 ZXY  HA    CA   C    109.75  3.000
 ZXY  HA    CA   CB   110.98  3.000
 ZXY  C     CA   CB   111.15  3.000
 ZXY  HA    CA   N    110.74  3.000
 ZXY  CB    CA   N    103.33  3.000
 ZXY  C     CA   N    110.76  3.000
 ZXY  HB2   CB   HB3  107.43  3.000
 ZXY  HB2   CB   CG   110.53  3.000
 ZXY  HB3   CB   CG   113.65  3.000
 ZXY  HB2   CB   CA   108.99  3.000
 ZXY  HB3   CB   CA   112.63  3.000
 ZXY  CG    CB   CA   103.56  3.000
 ZXY  HG2   CG   HG3  107.82  3.000
 ZXY  HG2   CG   CD   111.95  3.000
 ZXY  HG3   CG   CD   110.02  3.000
 ZXY  HG2   CG   CB   112.88  3.000
 ZXY  HG3   CG   CB   110.73  3.000
 ZXY  CD    CG   CB   103.44  3.000
 ZXY  HD2   CD   HD3  108.02  3.000
 ZXY  HD2   CD   CG   111.61  3.000
 ZXY  HD3   CD   CG   111.30  3.000
 ZXY  HD2   CD   N    111.71  3.000
 ZXY  HD3   CD   N    110.72  3.000
 ZXY  CG    CD   N    103.49  3.000
 ZXY  N1    C    O    123.20  3.000
 ZXY  O     C    CA   122.18  3.000
 ZXY  N1    C    CA   114.53  3.000
 ZXY  HN1   N1   C2   118.14  3.000
 ZXY  HN1   N1   C    118.85  3.000
 ZXY  C2    N1   C    122.79  3.000
 ZXY  H2    C2   H21  106.86  3.000
 ZXY  H2    C2   C3   109.84  3.000
 ZXY  H21   C2   C3   110.11  3.000
 ZXY  H2    C2   N1   110.18  3.000
 ZXY  H21   C2   N1   109.58  3.000
 ZXY  C3    C2   N1   110.22  3.000
 ZXY  H31   C3   H3   107.55  3.000
 ZXY  H31   C3   C4   110.22  3.000
 ZXY  H3    C3   C4   109.02  3.000
 ZXY  H31   C3   C2   109.84  3.000
 ZXY  H3    C3   C2   109.48  3.000
 ZXY  C4    C3   C2   110.67  3.000
 ZXY  H41   C4   H4   107.76  3.000
 ZXY  H41   C4   O5   109.84  3.000
 ZXY  H4    C4   O5   109.91  3.000
 ZXY  H41   C4   C3   109.96  3.000
 ZXY  H4    C4   C3   111.02  3.000
 ZXY  O5    C4   C3   108.35  3.000
 ZXY  C6    O5   C4   114.85  3.000
 ZXY  C11   C6   C7   120.79  3.000
 ZXY  C11   C6   O5   118.27  3.000
 ZXY  C7    C6   O5   120.92  3.000
 ZXY  C19   C7   O6   112.26  3.000
 ZXY  C19   C7   C6   126.22  3.000
 ZXY  O6    C7   C6   121.49  3.000
 ZXY  C9    O6   C7   121.95  3.000
 ZXY  C12   C9   C10  122.77  3.000
 ZXY  C10   C9   O6   120.28  3.000
 ZXY  C12   C9   O6   116.95  3.000
 ZXY  C15   C10  C11  121.69  3.000
 ZXY  C11   C10  C9   120.27  3.000
 ZXY  C15   C10  C9   118.03  3.000
 ZXY  O16   C11  C10  122.61  3.000
 ZXY  O16   C11  C6   122.17  3.000
 ZXY  C10   C11  C6   115.21  3.000
 ZXY  H12   C12  C13  121.63  3.000
 ZXY  H12   C12  C9   120.58  3.000
 ZXY  C13   C12  C9   117.79  3.000
 ZXY  O18   C13  C14  116.74  3.000
 ZXY  C14   C13  C12  121.51  3.000
 ZXY  O18   C13  C12  121.76  3.000
 ZXY  H14   C14  C15  120.19  3.000
 ZXY  H14   C14  C13  120.07  3.000
 ZXY  C15   C14  C13  119.74  3.000
 ZXY  O17   C15  C14  119.39  3.000
 ZXY  O17   C15  C10  120.45  3.000
 ZXY  C14   C15  C10  120.16  3.000
 ZXY  HO17  O17  C15  107.86  3.000
 ZXY  HO18  O18  C13  110.88  3.000
 ZXY  C24   C19  C20  119.12  3.000
 ZXY  C24   C19  C7   119.65  3.000
 ZXY  C20   C19  C7   121.23  3.000
 ZXY  H20   C20  C21  118.96  3.000
 ZXY  H20   C20  C19  120.48  3.000
 ZXY  C21   C20  C19  120.55  3.000
 ZXY  O26   C21  C22  115.89  3.000
 ZXY  C22   C21  C20  120.16  3.000
 ZXY  O26   C21  C20  123.95  3.000
 ZXY  O25   C22  C23  119.17  3.000
 ZXY  C23   C22  C21  119.15  3.000
 ZXY  O25   C22  C21  121.68  3.000
 ZXY  H23   C23  C24  120.14  3.000
 ZXY  H23   C23  C22  119.14  3.000
 ZXY  C24   C23  C22  120.72  3.000
 ZXY  H24   C24  C23  118.78  3.000
 ZXY  H24   C24  C19  120.91  3.000
 ZXY  C23   C24  C19  120.30  3.000
 ZXY  HO25  O25  C22  110.86  3.000
 ZXY  HO26  O26  C21  111.23  3.000
 ZXY  O30   C27  C28  122.39  3.000
 ZXY  O30   C27  N    120.63  3.000
 ZXY  C28   C27  N    116.97  3.000
 ZXY  H28   C28  C29  120.64  3.000
 ZXY  H28   C28  C27  118.82  3.000
 ZXY  C29   C28  C27  120.53  3.000
 ZXY  H29   C29  C31  115.26  3.000
 ZXY  H29   C29  C28  117.89  3.000
 ZXY  C31   C29  C28  126.85  3.000
 ZXY  C36   C31  C32  118.41  3.000
 ZXY  C36   C31  C29  118.23  3.000
 ZXY  C32   C31  C29  123.36  3.000
 ZXY  H32   C32  C33  118.59  3.000
 ZXY  H32   C32  C31  120.97  3.000
 ZXY  C33   C32  C31  120.44  3.000
 ZXY  H33   C33  C34  119.51  3.000
 ZXY  H33   C33  C32  119.75  3.000
 ZXY  C34   C33  C32  120.74  3.000
 ZXY  O37   C34  C35  116.40  3.000
 ZXY  C35   C34  C33  119.60  3.000
 ZXY  O37   C34  C33  124.00  3.000
 ZXY  O38   C35  C36  119.03  3.000
 ZXY  C36   C35  C34  119.20  3.000
 ZXY  O38   C35  C34  121.77  3.000
 ZXY  H36   C36  C35  118.64  3.000
 ZXY  H36   C36  C31  119.75  3.000
 ZXY  C35   C36  C31  121.61  3.000
 ZXY  HO37  O37  C34  111.07  3.000
 ZXY  HO38  O38  C35  110.74  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
 ZXY  CONST_01  C14  C13  C12  C9      0.00   0.0  0
 ZXY  CONST_02  C14  C15  C10  C9      0.00   0.0  0
 ZXY  CONST_03  C13  C12  C9   C10     0.00   0.0  0
 ZXY  CONST_04  C13  C14  C15  C10     0.00   0.0  0
 ZXY  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 ZXY  CONST_06  C15  C10  C9   C12     0.00   0.0  0
 ZXY  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 ZXY  CONST_08  C22  C23  C24  C19     0.00   0.0  0
 ZXY  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 ZXY  CONST_10  C23  C24  C19  C20     0.00   0.0  0
 ZXY  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 ZXY  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 ZXY  CONST_13  C34  C33  C32  C31     0.00   0.0  0
 ZXY  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 ZXY  CONST_15  C35  C34  C33  C32     0.00   0.0  0
 ZXY  CONST_16  C35  C36  C31  C32     0.00   0.0  0
 ZXY  CONST_17  C36  C35  C34  C33     0.00   0.0  0
 ZXY  CONST_18  C36  C31  C32  C33     0.00   0.0  0
 ZXY  CONST_19  C21  C20  C19  C7    180.00   0.0  0
 ZXY  CONST_20  C23  C24  C19  C7    180.00   0.0  0
 ZXY  CONST_21  O18  C13  C12  C9    180.00   0.0  0
 ZXY  CONST_22  O17  C15  C10  C9    180.00   0.0  0
 ZXY  CONST_23  O17  C15  C10  C11     0.00   0.0  0
 ZXY  CONST_24  O17  C15  C14  C13   180.00   0.0  0
 ZXY  CONST_25  O18  C13  C14  C15   180.00   0.0  0
 ZXY  CONST_26  O26  C21  C20  C19   180.00   0.0  0
 ZXY  CONST_27  O25  C22  C21  C20   180.00   0.0  0
 ZXY  CONST_28  O26  C21  C22  C23   180.00   0.0  0
 ZXY  CONST_29  O25  C22  C23  C24   180.00   0.0  0
 ZXY  CONST_30  C33  C32  C31  C29   180.00   0.0  0
 ZXY  CONST_31  C35  C36  C31  C29   180.00   0.0  0
 ZXY  CONST_32  O38  C35  C36  C31   180.00   0.0  0
 ZXY  CONST_33  O37  C34  C33  C32   180.00   0.0  0
 ZXY  CONST_34  O38  C35  C34  C33   180.00   0.0  0
 ZXY  CONST_35  O37  C34  C35  C36   180.00   0.0  0
 ZXY  CONST_36  H20  C20  C19  C7      0.00   0.0  0
 ZXY  CONST_37  H24  C24  C19  C7      0.00   0.0  0
 ZXY  CONST_38  H12  C12  C9   O6      0.00   0.0  0
 ZXY  CONST_39  H14  C14  C15  C10   180.00   0.0  0
 ZXY  CONST_40  H23  C23  C24  C19   180.00   0.0  0
 ZXY  CONST_41  H33  C33  C32  C31   180.00   0.0  0
 ZXY  CONST_42  H36  C36  C31  C32   180.00   0.0  0
 ZXY  CONST_43  H32  C32  C33  C34   180.00   0.0  0
 ZXY  CONST_44  C28  C27  N    CA    180.00   0.0  0
 ZXY  CONST_45  O30  C27  N    CA      0.00   0.0  0
 ZXY  CONST_46  C28  C27  N    CD      0.00   0.0  0
 ZXY  CONST_47  O30  C27  N    CD    180.00   0.0  0
 ZXY  CONST_48  C2   N1   C    CA    180.00   0.0  0
 ZXY  CONST_49  HN1  N1   C    CA      0.00   0.0  0
 ZXY  CONST_50  C2   N1   C    O       0.00   0.0  0
 ZXY  Var_01    CB   CG   CD   N      29.36  30.0  1
 ZXY  Var_02    CG   CD   N    CA    -11.27  30.0  1
 ZXY  Var_03    CD   CG   CB   CA    -36.57  30.0  1
 ZXY  Var_04    C20  C19  C7   C6     39.85  30.0  3
 ZXY  Var_05    C9   C10  C11  C6     -0.52  30.0  1
 ZXY  Var_06    C12  C9   O6   C7    179.55  30.0  1
 ZXY  Var_07    C10  C11  C6   C7      0.41  30.0  1
 ZXY  Var_08    C11  C6   C7   O6     -0.45  30.0  1
 ZXY  Var_09    C19  C7   O6   C9   -177.29  30.0  1
 ZXY  Var_10    C7   C6   O5   C4     84.15  30.0  2
 ZXY  Var_11    C32  C31  C29  C28    -3.18  30.0  2
 ZXY  Var_12    C31  C29  C28  C27  -179.52   0.0  2
 ZXY  Var_13    C29  C28  C27  N     178.30  30.0  1
 ZXY  Var_14    H4   C4   O5   C6     76.87  30.0  3
 ZXY  Var_15    C3   C2   N1   C    -173.66  30.0  3
 ZXY  Var_16    C4   C3   C2   N1   -176.46  30.0  1
 ZXY  Var_17    O5   C4   C3   C2    179.14  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
 ZXY  chir_01  CA  N  C  CB  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
 ZXY  plan-1  C27  0.020
 ZXY  plan-1  C28  0.020
 ZXY  plan-1  C29  0.020
 ZXY  plan-1  C31  0.020
 ZXY  plan-1  H28  0.020
 ZXY  plan-1  H29  0.020
 ZXY  plan-2  C7   0.020
 ZXY  plan-2  C19  0.020
 ZXY  plan-2  C20  0.020
 ZXY  plan-2  C21  0.020
 ZXY  plan-2  C22  0.020
 ZXY  plan-2  C23  0.020
 ZXY  plan-2  C24  0.020
 ZXY  plan-2  O25  0.020
 ZXY  plan-2  O26  0.020
 ZXY  plan-2  H20  0.020
 ZXY  plan-2  H23  0.020
 ZXY  plan-2  H24  0.020
 ZXY  plan-3  O6   0.020
 ZXY  plan-3  C9   0.020
 ZXY  plan-3  C10  0.020
 ZXY  plan-3  C11  0.020
 ZXY  plan-3  C12  0.020
 ZXY  plan-3  C13  0.020
 ZXY  plan-3  C14  0.020
 ZXY  plan-3  C15  0.020
 ZXY  plan-3  O17  0.020
 ZXY  plan-3  O18  0.020
 ZXY  plan-3  H12  0.020
 ZXY  plan-3  H14  0.020
 ZXY  plan-4  C29  0.020
 ZXY  plan-4  C31  0.020
 ZXY  plan-4  C32  0.020
 ZXY  plan-4  C33  0.020
 ZXY  plan-4  C34  0.020
 ZXY  plan-4  C35  0.020
 ZXY  plan-4  C36  0.020
 ZXY  plan-4  O37  0.020
 ZXY  plan-4  O38  0.020
 ZXY  plan-4  H32  0.020
 ZXY  plan-4  H33  0.020
 ZXY  plan-4  H36  0.020
 ZXY  plan-5  CA   0.020
 ZXY  plan-5  C    0.020
 ZXY  plan-5  O    0.020
 ZXY  plan-5  N1   0.020
 ZXY  plan-5  C2   0.020
 ZXY  plan-5  HN1  0.020
 ZXY  plan-6  N    0.020
 ZXY  plan-6  CA   0.020
 ZXY  plan-6  CD   0.020
 ZXY  plan-6  C27  0.020
 ZXY  plan-6  C28  0.020
 ZXY  plan-6  O30  0.020
 ZXY  plan-7  C6   0.020
 ZXY  plan-7  C10  0.020
 ZXY  plan-7  C11  0.020
 ZXY  plan-7  O16  0.020

