# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 08:33:04 2020
#   Inital geometry file: a 241 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]5O[C@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H](N)[C@@H](O)[C@@H]2O)c1O
#
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
 OZY  OZY  '(1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside'  ligand  111  57  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OZY
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
 OZY  O3P  O  O      0  -0.841   0.4245   3.9145   0.9355
 OZY  P1P  P  P      0   1.342   1.6841   3.8029   1.8324
 OZY  O1P  O  OP    -1  -0.842   1.9859   5.0585   2.6137
 OZY  O2P  O  OP    -1  -0.848   1.7251   2.4996   2.6379
 OZY  O4P  O  O2     0  -0.641   2.9602   3.7192   0.7532
 OZY  C5A  C  CH2    0  -0.230   3.1234   2.5795  -0.0524
 OZY  C5P  C  CR6    0  -0.035   3.0194   2.9139  -1.5190
 OZY  C6P  C  CR16   0  -0.134   2.1778   3.9334  -1.9446
 OZY  N1P  N  N      0  -0.415   2.0104   4.2636  -3.2184
 OZY  C4P  C  CR6    0   0.062   3.7309   2.2027  -2.4891
 OZY  CPP  C  CR6    0   0.241   3.5447   2.5589  -3.8247
 OZY  OPP  O  OH1    0  -0.627   4.2233   1.8764  -4.7741
 OZY  C2P  C  CR6    0   0.113   2.6717   3.6010  -4.1561
 OZY  C2A  C  CH3    0  -0.788   2.4527   3.9964  -5.5875
 OZY  C4A  C  CH2    0  -0.354   4.6585   1.0796  -2.1075
 OZY  N19  N  NH1    0  -0.578   3.9315   0.0013  -1.4632
 OZY  C23  C  CH2    0  -0.280   4.7948  -1.1051  -1.1119
 OZY  C22  C  CH1    0  -0.011   4.0151  -2.2190  -0.4418
 OZY  C21  C  CH1    0   0.007   4.9029  -3.3756   0.0203
 OZY  O21  O  OH1    0  -0.676   5.7680  -2.9814   1.0640
 OZY  O22  O  O2     0  -0.510   3.0856  -2.6959  -1.4043
 OZY  C18  C  CH1    0   0.279   2.2198  -3.7059  -0.9661
 OZY  C19  C  CH1    0  -0.145   3.0111  -4.9271  -0.4999
 OZY  N23  N  NH2    0  -0.801   2.1214  -5.9451   0.0296
 OZY  C20  C  CH1    0   0.046   4.0382  -4.5163   0.5469
 OZY  O20  O  OH1    0  -0.676   4.8169  -5.6510   0.8515
 OZY  O18  O  O2     0  -0.496   1.3994  -3.2824   0.0760
 OZY  C15  C  CR15   0  -0.046   0.4310  -2.3184  -0.2572
 OZY  C14  C  CR15   0  -0.020  -0.8967  -2.9080  -0.7798
 OZY  O14  O  OH1    0  -0.660  -0.7802  -4.2692  -1.0969
 OZY  C16  C  CR15   0   0.037   0.0205  -1.5800   1.0271
 OZY  C17  C  CH2    0  -0.198   0.6733  -0.2254   1.1588
 OZY  O17  O  OH1    0  -0.736   0.3111   0.3721   2.3657
 OZY  O16  O  O      0  -0.495  -1.3829  -1.4541   0.9699
 OZY  C13  C  CR15   0   0.317  -1.8737  -2.6191   0.3603
 OZY  O11  O  O2     0  -0.509  -3.1386  -2.4264  -0.1473
 OZY  C11  C  CH1    0   0.018  -4.1829  -2.1910   0.7702
 OZY  C12  C  CH1    0   0.083  -5.0663  -3.4237   0.8775
 OZY  O12  O  OH1    0  -0.680  -4.3040  -4.5139   1.3302
 OZY  C10  C  CH1    0   0.074  -4.9842  -0.9800   0.2758
 OZY  C9   C  CH1    0  -0.100  -6.1796  -0.7122   1.1982
 OZY  N9   N  NH2    0  -0.828  -7.0120   0.3575   0.6717
 OZY  C8   C  CH2    0  -0.463  -7.0358  -1.9699   1.3257
 OZY  C7   C  CH1    0  -0.139  -6.2361  -3.1649   1.8213
 OZY  N7   N  NH2    0  -0.807  -6.9781  -4.4088   1.9646
 OZY  O1   O  O2     0  -0.494  -4.0885   0.1064   0.2229
 OZY  C1   C  CH1    0   0.274  -4.1590   1.0108  -0.8297
 OZY  O5   O  O2     0  -0.519  -4.7892   2.2042  -0.4377
 OZY  C5   C  CH1    0   0.034  -4.1470   2.8901   0.6275
 OZY  C6   C  CH2    0  -0.308  -4.9758   4.1333   0.9029
 OZY  N6   N  NH2    0  -0.799  -6.3531   3.7920   1.2241
 OZY  C4   C  CH1    0   0.044  -2.6963   3.2378   0.2839
 OZY  O4   O  OH1    0  -0.734  -2.1244   3.7598   1.4542
 OZY  C3   C  CH1    0  -0.001  -1.9363   2.0255  -0.2758
 OZY  O3   O  OH1    0  -0.724  -0.7189   2.4013  -0.8753
 OZY  C2   C  CH1    0  -0.099  -2.7705   1.3611  -1.3650
 OZY  N2   N  NH2    0  -0.776  -2.0937   0.2062  -1.9163
 OZY  H3   H  HCH2   0   0.213   4.0994   2.1336   0.1622
 OZY  H4   H  HCH2   0   0.248   2.3904   1.7992   0.1718
 OZY  H5   H  HCR6   0   0.250   1.5993   4.4970  -1.2243
 OZY  H6   H  HOH1   0   0.483   4.0187   2.2111  -5.6536
 OZY  H7   H  HCH3   0   0.253   2.0424   3.1775  -6.1845
 OZY  H8   H  HCH3   0   0.268   1.7456   4.8213  -5.6361
 OZY  H9   H  HCH3   0   0.253   3.3743   4.3270  -6.0738
 OZY  H10  H  HCH2   0   0.235   5.2309   0.7397  -2.9788
 OZY  H11  H  HCH2   0   0.239   5.3990   1.4621  -1.3962
 OZY  H12  H  HNH1   0   0.345   3.2002  -0.3237  -2.0831
 OZY  H14  H  HCH2   0   0.195   5.3427  -1.5174  -1.9768
 OZY  H15  H  HCH2   0   0.224   5.5509  -0.7354  -0.4135
 OZY  H16  H  HCH1   0   0.230   3.4900  -1.8005   0.4272
 OZY  H17  H  HCH1   0   0.214   5.4734  -3.7467  -0.8441
 OZY  H18  H  HOH1   0   0.459   6.5748  -2.6209   0.6863
 OZY  H19  H  HCH1   0   0.237   1.6307  -3.9700  -1.8514
 OZY  H20  H  HCH1   0   0.223   3.5662  -5.2686  -1.3886
 OZY  H21  H  HNH2   0   0.346   1.3340  -6.0695  -0.5944
 OZY  H22  H  HNH2   0   0.346   2.6062  -6.8323   0.0500
 OZY  H24  H  HCH1   0   0.204   3.5034  -4.1638   1.4420
 OZY  H25  H  HOH1   0   0.448   5.4776  -5.3903   1.5017
 OZY  H26  H  HCR5   0   0.236   0.8340  -1.6066  -0.9863
 OZY  H27  H  HCR5   0   0.239  -1.2225  -2.3140  -1.6402
 OZY  H28  H  HOH1   0   0.455  -1.5159  -4.5029  -1.6697
 OZY  H29  H  HCR5   0   0.203   0.3133  -2.2084   1.8843
 OZY  H30  H  HCH2   0   0.186   1.7615  -0.3908   1.0817
 OZY  H31  H  HCH2   0   0.203   0.3938   0.3798   0.2847
 OZY  H32  H  HOH1   0   0.458   0.8072   1.2381   2.4366
 OZY  H33  H  HCR5   0   0.177  -1.8557  -3.4532   1.0856
 OZY  H34  H  HCH1   0   0.221  -3.7853  -1.9591   1.7681
 OZY  H35  H  HCH1   0   0.183  -5.4819  -3.6359  -0.1249
 OZY  H36  H  HOH1   0   0.439  -4.9581  -5.1359   1.6836
 OZY  H37  H  HCH1   0   0.204  -5.3743  -1.1990  -0.7304
 OZY  H38  H  HCH1   0   0.198  -5.7714  -0.4761   2.1961
 OZY  H39  H  HNH2   0   0.339  -7.8092   0.4749   1.2856
 OZY  H40  H  HNH2   0   0.365  -6.5168   1.2396   0.7028
 OZY  H42  H  HCH2   0   0.243  -7.8653  -1.7723   2.0110
 OZY  H43  H  HCH2   0   0.221  -7.4809  -2.2030   0.3511
 OZY  H44  H  HCH1   0   0.233  -5.8236  -2.9281   2.8094
 OZY  H45  H  HNH2   0   0.359  -7.6071  -4.3551   2.7551
 OZY  H46  H  HNH2   0   0.347  -7.5577  -4.5650   1.1469
 OZY  H48  H  HCH1   0   0.221  -4.7791   0.6072  -1.6414
 OZY  H49  H  HCH1   0   0.200  -4.1520   2.2644   1.5310
 OZY  H50  H  HCH2   0   0.231  -4.5377   4.6429   1.7615
 OZY  H51  H  HCH2   0   0.191  -4.8802   4.8187   0.0476
 OZY  H52  H  HNH2   0   0.350  -6.8220   4.6084   1.5945
 OZY  H53  H  HNH2   0   0.342  -6.8512   3.5582   0.3755
 OZY  H55  H  HCH1   0   0.157  -2.7141   3.9936  -0.5241
 OZY  H56  H  HOH1   0   0.449  -1.1419   3.8473   1.3329
 OZY  H57  H  HCH1   0   0.215  -1.7721   1.3027   0.5356
 OZY  H58  H  HOH1   0   0.461  -0.1567   2.8669  -0.2084
 OZY  H59  H  HCH1   0   0.187  -2.9563   2.1347  -2.1315
 OZY  H60  H  HNH2   0   0.328  -2.5031  -0.0289  -2.8115
 OZY  H61  H  HNH2   0   0.341  -1.1326   0.4591  -2.1043

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
 OZY  N7   C7   single    1.455  0.020  1.455
 OZY  O12  C12  single    1.405  0.020  1.405
 OZY  C7   C12  single    1.525  0.020  1.525
 OZY  C7   C8   single    1.521  0.020  1.521
 OZY  C12  C11  single    1.520  0.020  1.520
 OZY  N23  C19  single    1.452  0.020  1.452
 OZY  C8   C9   single    1.527  0.020  1.527
 OZY  O20  C20  single    1.410  0.020  1.410
 OZY  O14  C14  single    1.402  0.020  1.402
 OZY  C19  C20  single    1.523  0.020  1.523
 OZY  C19  C18  single    1.528  0.020  1.528
 OZY  C11  O11  single    1.410  0.020  1.410
 OZY  C11  C10  single    1.534  0.020  1.534
 OZY  C20  C21  single    1.525  0.020  1.525
 OZY  O11  C13  single    1.377  0.020  1.377
 OZY  C9   C10  single    1.533  0.020  1.533
 OZY  C9   N9   single    1.454  0.020  1.454
 OZY  C2A  C2P  single    1.501  0.020  1.501
 OZY  C14  C13  single    1.529  0.020  1.529
 OZY  C14  C15  single    1.544  0.020  1.544
 OZY  C18  O18  single    1.392  0.020  1.392
 OZY  C18  O22  single    1.401  0.020  1.401
 OZY  C10  O1   single    1.409  0.020  1.409
 OZY  C13  O16  single    1.403  0.020  1.403
 OZY  O18  C15  single    1.406  0.020  1.406
 OZY  C21  O21  single    1.412  0.020  1.412
 OZY  C21  C22  single    1.530  0.020  1.530
 OZY  OPP  CPP  single    1.352  0.020  1.352
 OZY  C15  C16  single    1.537  0.020  1.537
 OZY  O22  C22  single    1.421  0.020  1.421
 OZY  C2P  CPP  aromatic  1.399  0.020  1.399
 OZY  C2P  N1P  aromatic  1.325  0.020  1.325
 OZY  O1   C1   single    1.390  0.020  1.390
 OZY  O16  C16  single    1.410  0.020  1.410
 OZY  C6   C5   single    1.519  0.020  1.519
 OZY  C6   N6   single    1.455  0.020  1.455
 OZY  C22  C23  single    1.516  0.020  1.516
 OZY  CPP  C4P  aromatic  1.395  0.020  1.395
 OZY  N1P  C6P  aromatic  1.326  0.020  1.326
 OZY  O5   C5   single    1.420  0.020  1.420
 OZY  O5   C1   single    1.405  0.020  1.405
 OZY  C16  C17  single    1.509  0.020  1.509
 OZY  C5   C4   single    1.531  0.020  1.531
 OZY  C1   C2   single    1.529  0.020  1.529
 OZY  N19  C23  single    1.447  0.020  1.447
 OZY  N19  C4A  single    1.451  0.020  1.451
 OZY  C4P  C4A  single    1.506  0.020  1.506
 OZY  C4P  C5P  aromatic  1.398  0.020  1.398
 OZY  C6P  C5P  aromatic  1.389  0.020  1.389
 OZY  C17  O17  single    1.395  0.020  1.395
 OZY  C4   O4   single    1.403  0.020  1.403
 OZY  C4   C3   single    1.536  0.020  1.536
 OZY  C5P  C5A  single    1.508  0.020  1.508
 OZY  C2   C3   single    1.524  0.020  1.524
 OZY  C2   N2   single    1.448  0.020  1.448
 OZY  C3   O3   single    1.408  0.020  1.408
 OZY  C5A  O4P  single    1.405  0.020  1.405
 OZY  O4P  P1P  single    1.673  0.020  1.673
 OZY  O3P  P1P  deloc     1.550  0.020  1.550
 OZY  P1P  O2P  deloc     1.533  0.020  1.533
 OZY  P1P  O1P  deloc     1.509  0.020  1.509
 OZY  C5A  H3   single    0.970  0.020  1.090
 OZY  C5A  H4   single    0.970  0.020  1.090
 OZY  C6P  H5   single    0.930  0.020  1.080
 OZY  OPP  H6   single    0.850  0.020  0.980
 OZY  C2A  H7   single    0.970  0.020  1.090
 OZY  C2A  H8   single    0.970  0.020  1.090
 OZY  C2A  H9   single    0.970  0.020  1.090
 OZY  C4A  H10  single    0.970  0.020  1.090
 OZY  C4A  H11  single    0.970  0.020  1.090
 OZY  N19  H12  single    0.890  0.020  1.040
 OZY  C23  H14  single    0.970  0.020  1.090
 OZY  C23  H15  single    0.970  0.020  1.090
 OZY  C22  H16  single    0.970  0.020  1.090
 OZY  C21  H17  single    0.970  0.020  1.090
 OZY  O21  H18  single    0.850  0.020  0.980
 OZY  C18  H19  single    0.970  0.020  1.090
 OZY  C19  H20  single    0.970  0.020  1.090
 OZY  N23  H21  single    0.890  0.020  1.040
 OZY  N23  H22  single    0.890  0.020  1.040
 OZY  C20  H24  single    0.970  0.020  1.090
 OZY  O20  H25  single    0.850  0.020  0.980
 OZY  C15  H26  single    0.970  0.020  1.090
 OZY  C14  H27  single    0.970  0.020  1.090
 OZY  O14  H28  single    0.850  0.020  0.980
 OZY  C16  H29  single    0.970  0.020  1.090
 OZY  C17  H30  single    0.970  0.020  1.090
 OZY  C17  H31  single    0.970  0.020  1.090
 OZY  O17  H32  single    0.850  0.020  0.980
 OZY  C13  H33  single    0.970  0.020  1.090
 OZY  C11  H34  single    0.970  0.020  1.090
 OZY  C12  H35  single    0.970  0.020  1.090
 OZY  O12  H36  single    0.850  0.020  0.980
 OZY  C10  H37  single    0.970  0.020  1.090
 OZY  C9   H38  single    0.970  0.020  1.090
 OZY  N9   H39  single    0.890  0.020  1.040
 OZY  N9   H40  single    0.890  0.020  1.040
 OZY  C8   H42  single    0.970  0.020  1.090
 OZY  C8   H43  single    0.970  0.020  1.090
 OZY  C7   H44  single    0.970  0.020  1.090
 OZY  N7   H45  single    0.890  0.020  1.040
 OZY  N7   H46  single    0.890  0.020  1.040
 OZY  C1   H48  single    0.970  0.020  1.090
 OZY  C5   H49  single    0.970  0.020  1.090
 OZY  C6   H50  single    0.970  0.020  1.090
 OZY  C6   H51  single    0.970  0.020  1.090
 OZY  N6   H52  single    0.890  0.020  1.040
 OZY  N6   H53  single    0.890  0.020  1.040
 OZY  C4   H55  single    0.970  0.020  1.090
 OZY  O4   H56  single    0.850  0.020  0.980
 OZY  C3   H57  single    0.970  0.020  1.090
 OZY  O3   H58  single    0.850  0.020  0.980
 OZY  C2   H59  single    0.970  0.020  1.090
 OZY  N2   H60  single    0.890  0.020  1.040
 OZY  N2   H61  single    0.890  0.020  1.040

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
 OZY  O4P  P1P  O2P  106.02  3.000
 OZY  O2P  P1P  O1P  115.47  3.000
 OZY  O4P  P1P  O1P  102.88  3.000
 OZY  O1P  P1P  O3P  113.71  3.000
 OZY  O2P  P1P  O3P  112.77  3.000
 OZY  O4P  P1P  O3P  104.48  3.000
 OZY  C5A  O4P  P1P  119.92  3.000
 OZY  H4   C5A  H3   105.47  3.000
 OZY  H4   C5A  C5P  108.14  3.000
 OZY  H3   C5A  C5P  110.04  3.000
 OZY  H4   C5A  O4P  112.54  3.000
 OZY  H3   C5A  O4P  108.77  3.000
 OZY  C5P  C5A  O4P  111.70  3.000
 OZY  C4P  C5P  C6P  117.99  3.000
 OZY  C6P  C5P  C5A  120.18  3.000
 OZY  C4P  C5P  C5A  121.81  3.000
 OZY  H5   C6P  N1P  116.23  3.000
 OZY  H5   C6P  C5P  120.15  3.000
 OZY  N1P  C6P  C5P  123.61  3.000
 OZY  C2P  N1P  C6P  119.48  3.000
 OZY  C4A  C4P  CPP  121.02  3.000
 OZY  C4A  C4P  C5P  121.15  3.000
 OZY  CPP  C4P  C5P  117.82  3.000
 OZY  C2P  CPP  OPP  121.52  3.000
 OZY  C2P  CPP  C4P  120.02  3.000
 OZY  OPP  CPP  C4P  118.46  3.000
 OZY  H6   OPP  CPP  111.06  3.000
 OZY  C2A  C2P  CPP  120.86  3.000
 OZY  CPP  C2P  N1P  121.08  3.000
 OZY  C2A  C2P  N1P  118.06  3.000
 OZY  H9   C2A  H8   107.39  3.000
 OZY  H9   C2A  H7   107.46  3.000
 OZY  H8   C2A  H7   107.44  3.000
 OZY  H9   C2A  C2P  112.39  3.000
 OZY  H8   C2A  C2P  109.71  3.000
 OZY  H7   C2A  C2P  112.22  3.000
 OZY  H11  C4A  H10  105.73  3.000
 OZY  H11  C4A  N19  108.04  3.000
 OZY  H10  C4A  N19  112.58  3.000
 OZY  H11  C4A  C4P  108.69  3.000
 OZY  H10  C4A  C4P  110.57  3.000
 OZY  N19  C4A  C4P  110.98  3.000
 OZY  H12  N19  C23  109.53  3.000
 OZY  H12  N19  C4A  109.18  3.000
 OZY  C23  N19  C4A  112.15  3.000
 OZY  H15  C23  H14  106.46  3.000
 OZY  H15  C23  C22  108.77  3.000
 OZY  H14  C23  C22  109.10  3.000
 OZY  H15  C23  N19  108.00  3.000
 OZY  H14  C23  N19  113.05  3.000
 OZY  C22  C23  N19  111.25  3.000
 OZY  H16  C22  O22  110.56  3.000
 OZY  H16  C22  C21  109.07  3.000
 OZY  O22  C22  C21  109.31  3.000
 OZY  H16  C22  C23  108.40  3.000
 OZY  O22  C22  C23  106.48  3.000
 OZY  C21  C22  C23  113.00  3.000
 OZY  H17  C21  C20  108.24  3.000
 OZY  H17  C21  O21  110.94  3.000
 OZY  C20  C21  O21  107.52  3.000
 OZY  H17  C21  C22  108.58  3.000
 OZY  O21  C21  C22  111.58  3.000
 OZY  C20  C21  C22  109.92  3.000
 OZY  H18  O21  C21  109.18  3.000
 OZY  C18  O22  C22  115.76  3.000
 OZY  H19  C18  O18  111.18  3.000
 OZY  H19  C18  C19  109.41  3.000
 OZY  O18  C18  C19  108.66  3.000
 OZY  H19  C18  O22  104.68  3.000
 OZY  O18  C18  O22  112.27  3.000
 OZY  C19  C18  O22  110.59  3.000
 OZY  H20  C19  C20  107.35  3.000
 OZY  H20  C19  N23  112.67  3.000
 OZY  C20  C19  N23  110.59  3.000
 OZY  H20  C19  C18  105.21  3.000
 OZY  C20  C19  C18  110.09  3.000
 OZY  N23  C19  C18  110.75  3.000
 OZY  H22  N23  H21  106.11  3.000
 OZY  H22  N23  C19  109.19  3.000
 OZY  H21  N23  C19  109.76  3.000
 OZY  H24  C20  O20  110.52  3.000
 OZY  H24  C20  C19  108.52  3.000
 OZY  O20  C20  C19  107.70  3.000
 OZY  H24  C20  C21  108.47  3.000
 OZY  C19  C20  C21  110.29  3.000
 OZY  O20  C20  C21  111.31  3.000
 OZY  H25  O20  C20  107.88  3.000
 OZY  C15  O18  C18  115.91  3.000
 OZY  H26  C15  C16  110.00  3.000
 OZY  H26  C15  C14  109.82  3.000
 OZY  C16  C15  C14  103.69  3.000
 OZY  H26  C15  O18  110.46  3.000
 OZY  C16  C15  O18  108.37  3.000
 OZY  C14  C15  O18  114.24  3.000
 OZY  H27  C14  C13  107.05  3.000
 OZY  H27  C14  O14  111.93  3.000
 OZY  C13  C14  O14  113.90  3.000
 OZY  H27  C14  C15  108.34  3.000
 OZY  C13  C14  C15  103.00  3.000
 OZY  O14  C14  C15  112.07  3.000
 OZY  H28  O14  C14  107.88  3.000
 OZY  H29  C16  O16  110.29  3.000
 OZY  H29  C16  C17  109.20  3.000
 OZY  O16  C16  C17  110.72  3.000
 OZY  H29  C16  C15  107.75  3.000
 OZY  C17  C16  C15  112.86  3.000
 OZY  O16  C16  C15  105.95  3.000
 OZY  H31  C17  H30  106.13  3.000
 OZY  H31  C17  O17  112.72  3.000
 OZY  H30  C17  O17  112.38  3.000
 OZY  H31  C17  C16  108.35  3.000
 OZY  H30  C17  C16  106.62  3.000
 OZY  O17  C17  C16  110.34  3.000
 OZY  H32  O17  C17  107.66  3.000
 OZY  C13  O16  C16  106.95  3.000
 OZY  H33  C13  O11  111.26  3.000
 OZY  H33  C13  O16  109.61  3.000
 OZY  O11  C13  O16  111.43  3.000
 OZY  H33  C13  C14  109.65  3.000
 OZY  O16  C13  C14  104.91  3.000
 OZY  O11  C13  C14  109.79  3.000
 OZY  C11  O11  C13  117.65  3.000
 OZY  H34  C11  C10  108.36  3.000
 OZY  H34  C11  C12  108.49  3.000
 OZY  C10  C11  C12  111.06  3.000
 OZY  H34  C11  O11  110.99  3.000
 OZY  C10  C11  O11  108.00  3.000
 OZY  C12  C11  O11  109.94  3.000
 OZY  H35  C12  C7   107.77  3.000
 OZY  H35  C12  O12  110.30  3.000
 OZY  C7   C12  O12  110.39  3.000
 OZY  H35  C12  C11  108.06  3.000
 OZY  C7   C12  C11  110.60  3.000
 OZY  O12  C12  C11  109.67  3.000
 OZY  H36  O12  C12  104.44  3.000
 OZY  H37  C10  O1   110.14  3.000
 OZY  H37  C10  C9   107.95  3.000
 OZY  O1   C10  C9   112.55  3.000
 OZY  H37  C10  C11  108.81  3.000
 OZY  O1   C10  C11  106.78  3.000
 OZY  C9   C10  C11  110.56  3.000
 OZY  H38  C9   C8   107.94  3.000
 OZY  H38  C9   N9   112.44  3.000
 OZY  C8   C9   N9   108.37  3.000
 OZY  H38  C9   C10  107.03  3.000
 OZY  N9   C9   C10  110.92  3.000
 OZY  C8   C9   C10  110.09  3.000
 OZY  H40  N9   H39  105.39  3.000
 OZY  H40  N9   C9   110.48  3.000
 OZY  H39  N9   C9   108.45  3.000
 OZY  H43  C8   H42  106.70  3.000
 OZY  H43  C8   C7   109.64  3.000
 OZY  H42  C8   C7   109.67  3.000
 OZY  H43  C8   C9   109.18  3.000
 OZY  H42  C8   C9   109.19  3.000
 OZY  C7   C8   C9   112.31  3.000
 OZY  H44  C7   N7   106.71  3.000
 OZY  H44  C7   C8   108.76  3.000
 OZY  N7   C7   C8   115.82  3.000
 OZY  H44  C7   C12  107.80  3.000
 OZY  C8   C7   C12  109.57  3.000
 OZY  N7   C7   C12  107.88  3.000
 OZY  H46  N7   H45  106.42  3.000
 OZY  H46  N7   C7   110.09  3.000
 OZY  H45  N7   C7   110.40  3.000
 OZY  C1   O1   C10  119.87  3.000
 OZY  H48  C1   C2   109.76  3.000
 OZY  H48  C1   O5   105.36  3.000
 OZY  C2   C1   O5   108.08  3.000
 OZY  H48  C1   O1   110.45  3.000
 OZY  C2   C1   O1   111.61  3.000
 OZY  O5   C1   O1   111.36  3.000
 OZY  C5   O5   C1   114.61  3.000
 OZY  H49  C5   C4   108.55  3.000
 OZY  H49  C5   C6   108.32  3.000
 OZY  C4   C5   C6   111.83  3.000
 OZY  H49  C5   O5   109.85  3.000
 OZY  C4   C5   O5   111.70  3.000
 OZY  C6   C5   O5   106.52  3.000
 OZY  H51  C6   H50  106.62  3.000
 OZY  H51  C6   N6   113.58  3.000
 OZY  H50  C6   N6   108.44  3.000
 OZY  H51  C6   C5   108.75  3.000
 OZY  H50  C6   C5   107.82  3.000
 OZY  N6   C6   C5   111.38  3.000
 OZY  H53  N6   H52  105.40  3.000
 OZY  H53  N6   C6   109.58  3.000
 OZY  H52  N6   C6   109.28  3.000
 OZY  H55  C4   C3   106.32  3.000
 OZY  H55  C4   O4   111.19  3.000
 OZY  C3   C4   O4   113.31  3.000
 OZY  H55  C4   C5   107.68  3.000
 OZY  C3   C4   C5   111.80  3.000
 OZY  O4   C4   C5   106.47  3.000
 OZY  H56  O4   C4   109.50  3.000
 OZY  H57  C3   C2   108.83  3.000
 OZY  H57  C3   O3   111.14  3.000
 OZY  C2   C3   O3   106.57  3.000
 OZY  H57  C3   C4   108.90  3.000
 OZY  O3   C3   C4   111.85  3.000
 OZY  C2   C3   C4   109.48  3.000
 OZY  H58  O3   C3   109.27  3.000
 OZY  H59  C2   N2   111.91  3.000
 OZY  H59  C2   C3   106.41  3.000
 OZY  N2   C2   C3   111.34  3.000
 OZY  H59  C2   C1   104.52  3.000
 OZY  N2   C2   C1   112.03  3.000
 OZY  C3   C2   C1   110.28  3.000
 OZY  H61  N2   H60  106.14  3.000
 OZY  H61  N2   C2   108.40  3.000
 OZY  H60  N2   C2   109.45  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
 OZY  CONST_01  C2P  CPP  C4P  C5P     0.00   0.0  0
 OZY  CONST_02  C2P  N1P  C6P  C5P     0.00   0.0  0
 OZY  CONST_03  CPP  C2P  N1P  C6P     0.00   0.0  0
 OZY  CONST_04  CPP  C4P  C5P  C6P     0.00   0.0  0
 OZY  CONST_05  C4P  CPP  C2P  N1P     0.00   0.0  0
 OZY  CONST_06  C4P  C5P  C6P  N1P     0.00   0.0  0
 OZY  CONST_07  CPP  C4P  C5P  C5A   180.00   0.0  0
 OZY  CONST_08  N1P  C6P  C5P  C5A   180.00   0.0  0
 OZY  CONST_09  OPP  CPP  C4P  C5P   180.00   0.0  0
 OZY  CONST_10  C2A  C2P  N1P  C6P   180.00   0.0  0
 OZY  CONST_11  C4A  C4P  C5P  C6P   180.00   0.0  0
 OZY  CONST_12  OPP  CPP  C2P  N1P   180.00   0.0  0
 OZY  CONST_13  C2A  C2P  CPP  C4P   180.00   0.0  0
 OZY  CONST_14  C4A  C4P  CPP  C2P   180.00   0.0  0
 OZY  CONST_15  H5   C6P  C5P  C4P   180.00   0.0  0
 OZY  Var_01    C4P  C5P  C5A  O4P   148.74  30.0  2
 OZY  Var_02    N19  C4A  C4P  C5P    62.39  30.0  2
 OZY  Var_03    H7   C2A  C2P  N1P  -118.98  30.0  2
 OZY  Var_04    C5P  C5A  O4P  P1P   118.09  30.0  2
 OZY  Var_05    C23  N19  C4A  C4P   178.73  30.0  2
 OZY  Var_06    C22  C23  N19  C4A  -179.96  30.0  3
 OZY  Var_07    H52  N6   C6   C5    167.80  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
 OZY  chir_01  C22  C21  O22  C23  positiv
 OZY  chir_02  C21  O21  C22  C20  positiv
 OZY  chir_03  C18  O18  O22  C19  negativ
 OZY  chir_04  C19  N23  C20  C18  positiv
 OZY  chir_05  C20  O20  C19  C21  positiv
 OZY  chir_06  C15  O18  C14  C16  negativ
 OZY  chir_07  C14  O14  C13  C15  negativ
 OZY  chir_08  C16  O16  C15  C17  negativ
 OZY  chir_09  C13  O11  O16  C14  positiv
 OZY  chir_10  C11  O11  C10  C12  negativ
 OZY  chir_11  C12  O12  C11  C7   positiv
 OZY  chir_12  C10  O1   C11  C9   negativ
 OZY  chir_13  C9   N9   C8   C10  negativ
 OZY  chir_14  C7   N7   C12  C8   negativ
 OZY  chir_15  C1   O5   O1   C2   positiv
 OZY  chir_16  C5   O5   C6   C4   positiv
 OZY  chir_17  C4   O4   C5   C3   positiv
 OZY  chir_18  C3   O3   C4   C2   negativ
 OZY  chir_19  C2   N2   C3   C1   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
 OZY  plan-1  C5A  0.020
 OZY  plan-1  C5P  0.020
 OZY  plan-1  C6P  0.020
 OZY  plan-1  N1P  0.020
 OZY  plan-1  C4P  0.020
 OZY  plan-1  CPP  0.020
 OZY  plan-1  OPP  0.020
 OZY  plan-1  C2P  0.020
 OZY  plan-1  C2A  0.020
 OZY  plan-1  C4A  0.020
 OZY  plan-1  H5   0.020

