# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:45:38 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: N1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
#
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
 88Z  88Z  N1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide  ligand  80  46  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_88Z
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
 88Z  C1    C  CR6   0   0.335   4.1998  -0.3884   1.3404
 88Z  C2    C  CR6   0   0.337   5.0579  -0.0322   0.2479
 88Z  C3    C  CR16  0  -0.451   4.5221   0.2295  -0.9829
 88Z  C4    C  CR66  0   0.207   3.1249   0.1562  -1.2004
 88Z  C5    C  CR66  0  -0.010   2.2853  -0.1899  -0.1195
 88Z  C6    C  CR16  0  -0.458   2.8479  -0.4620   1.1516
 88Z  N7    N  N     0  -0.450   2.6586   0.4229  -2.4414
 88Z  C8    C  CR16  0  -0.091   1.3660   0.3547  -2.6313
 88Z  C9    C  CR16  0  -0.427   0.4288   0.0269  -1.6396
 88Z  C10   C  CR6   0   0.440   0.8969  -0.2466  -0.3786
 88Z  O11   O  O2    0  -0.458   4.8377  -0.6238   2.4947
 88Z  C12   C  CH3   0  -0.441   4.0635  -0.9865   3.6213
 88Z  O13   O  O2    0  -0.460   6.3584   0.0127   0.5536
 88Z  O14   O  O2    0  -0.496   0.1133  -0.5603   0.6770
 88Z  C15   C  CR6   0   0.142  -1.2301  -0.7347   0.4827
 88Z  C16   C  CR16  0  -0.287  -2.1330   0.2705   0.7812
 88Z  C17   C  CR16  0  -0.368  -3.4898   0.0501   0.6362
 88Z  C18   C  CR6   0   0.411  -3.9713  -1.1808   0.1834
 88Z  C19   C  CR16  0  -0.501  -3.0659  -2.1959  -0.1264
 88Z  C20   C  CR6   0   0.551  -1.7179  -1.9483   0.0301
 88Z  F21   F  F     0  -0.299  -0.8436  -2.9132  -0.2709
 88Z  N22   N  NH1   0  -0.777  -5.3581  -1.3096   0.0852
 88Z  C23   C  CH2   0  -0.174   7.2800   0.4120  -0.4508
 88Z  C24   C  CH2   0  -0.487   8.6632   0.4310   0.1647
 88Z  C25   C  CH2   0  -0.257   9.7009   0.8409  -0.8724
 88Z  N26   N  NT    0  -0.427  11.0149   1.0730  -0.3058
 88Z  C27   C  CH2   0  -0.310  11.6310  -0.1306   0.2242
 88Z  C28   C  CH2   0  -0.186  12.9930   0.1946   0.8094
 88Z  O29   O  O2    0  -0.485  13.8414   0.8014  -0.1394
 88Z  C30   C  CH2   0  -0.189  13.2510   1.9736  -0.6560
 88Z  C31   C  CH2   0  -0.303  11.8993   1.6869  -1.2802
 88Z  C32   C  C     0   0.629  -6.0844  -2.3625  -0.3716
 88Z  C33   C  CT    0  -0.329  -7.5787  -2.2072  -0.3193
 88Z  C34   C  C     0   0.482  -8.1710  -0.9701   0.3114
 88Z  N35   N  NH1   0  -0.735  -8.0819   0.1225  -0.4888
 88Z  O36   O  O     0  -0.458  -5.5838  -3.3857  -0.7983
 88Z  O37   O  O     0  -0.426  -8.6531  -0.9683   1.4262
 88Z  C38   C  CR6   0   0.364  -8.5530   1.4222  -0.2465
 88Z  C39   C  CR16  0  -0.320  -8.7610   2.2388  -1.3580
 88Z  C40   C  CR16  0  -0.400  -9.2016   3.5427  -1.2124
 88Z  C41   C  CR6   0   0.515  -9.4378   4.0241   0.0603
 88Z  C42   C  CR16  0  -0.404  -9.2361   3.2409   1.1779
 88Z  C43   C  CR16  0  -0.285  -8.7891   1.9354   1.0281
 88Z  F44   F  F     0  -0.316  -9.8714   5.2864   0.2118
 88Z  C45   C  CH2   0  -0.450  -8.3538  -3.4847  -0.1454
 88Z  C46   C  CH2   0  -0.449  -8.3418  -2.8270  -1.4733
 88Z  H3    H  HCR6  0   0.284   5.1407   0.4962  -1.8290
 88Z  H6    H  HCR6  0   0.290   2.1959  -0.7269   1.9719
 88Z  H8    H  HCR6  0   0.263   1.0074   0.5719  -3.6317
 88Z  H9    H  HCR6  0   0.284  -0.6234   0.0093  -1.8873
 88Z  H12   H  HCH3  0   0.264   4.7625  -1.1379   4.4398
 88Z  H12A  H  HCH3  0   0.232   3.3575  -0.1997   3.8996
 88Z  H12B  H  HCH3  0   0.232   3.5107  -1.9139   3.4508
 88Z  H16   H  HCR6  0   0.293  -1.7728   1.2266   1.1372
 88Z  H17   H  HCR6  0   0.281  -4.1811   0.8473   0.8788
 88Z  H19   H  HCR6  0   0.312  -3.3849  -3.1623  -0.4807
 88Z  HN22  H  HNH1  0   0.421  -5.8589  -0.4817   0.3679
 88Z  H23   H  HCH2  0   0.229   7.2408  -0.2839  -1.2968
 88Z  H23A  H  HCH2  0   0.229   7.0146   1.4060  -0.8280
 88Z  H24   H  HCH2  0   0.238   8.6874   1.1407   0.9958
 88Z  H24A  H  HCH2  0   0.243   8.8873  -0.5585   0.5696
 88Z  H25   H  HCH2  0   0.196   9.7347   0.0892  -1.6804
 88Z  H25A  H  HCH2  0   0.232   9.3786   1.7773  -1.3382
 88Z  H27   H  HCH2  0   0.245  11.0144  -0.5502   1.0211
 88Z  H27A  H  HCH2  0   0.196  11.7365  -0.9095  -0.5516
 88Z  H28   H  HCH2  0   0.200  12.8645   0.8497   1.6832
 88Z  H28A  H  HCH2  0   0.236  13.4810  -0.7209   1.1468
 88Z  H30   H  HCH2  0   0.199  13.1298   2.7240   0.1379
 88Z  H30A  H  HCH2  0   0.236  13.9314   2.3823  -1.4047
 88Z  H31   H  HCH2  0   0.196  12.0321   1.0500  -2.1724
 88Z  H31A  H  HCH2  0   0.242  11.4617   2.6287  -1.6212
 88Z  HN35  H  HNH1  0   0.427  -7.7751  -0.0498  -1.4358
 88Z  H39   H  HCR6  0   0.284  -8.5783   1.8531  -2.3536
 88Z  H40   H  HCR6  0   0.286  -9.3610   4.1684  -2.0805
 88Z  H42   H  HCR6  0   0.285  -9.4199   3.6391   2.1669
 88Z  H43   H  HCR6  0   0.288  -8.6270   1.3392   1.9113
 88Z  H45   H  HCH2  0   0.277  -7.7814  -4.3924  -0.0139
 88Z  H45A  H  HCH2  0   0.277  -9.2551  -3.4268   0.4503
 88Z  H46   H  HCH2  0   0.279  -9.2354  -2.3083  -1.7967
 88Z  H46A  H  HCH2  0   0.277  -7.7585  -3.2666  -2.2711

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
 88Z  C2   C1    aromatic  1.434  0.020  1.434
 88Z  C1   C6    aromatic  1.367  0.020  1.367
 88Z  C1   O11   single    1.340  0.020  1.340
 88Z  C3   C2    aromatic  1.368  0.020  1.368
 88Z  O13  C2    single    1.337  0.020  1.337
 88Z  C3   C4    aromatic  1.416  0.020  1.416
 88Z  C3   H3    single    0.930  0.020  1.080
 88Z  N7   C4    aromatic  1.352  0.020  1.352
 88Z  C4   C5    aromatic  1.412  0.020  1.412
 88Z  C5   C10   aromatic  1.413  0.020  1.413
 88Z  C5   C6    aromatic  1.417  0.020  1.417
 88Z  C6   H6    single    0.930  0.020  1.080
 88Z  C8   N7    aromatic  1.308  0.020  1.308
 88Z  C8   C9    aromatic  1.403  0.020  1.403
 88Z  C8   H8    single    0.930  0.020  1.080
 88Z  C9   C10   aromatic  1.373  0.020  1.373
 88Z  C9   H9    single    0.930  0.020  1.080
 88Z  C10  O14   single    1.352  0.020  1.352
 88Z  O11  C12   single    1.414  0.020  1.414
 88Z  C12  H12   single    0.970  0.020  1.090
 88Z  C12  H12A  single    0.970  0.020  1.090
 88Z  C12  H12B  single    0.970  0.020  1.090
 88Z  O13  C23   single    1.420  0.020  1.420
 88Z  C15  O14   single    1.369  0.020  1.369
 88Z  C16  C15   aromatic  1.384  0.020  1.384
 88Z  C15  C20   aromatic  1.384  0.020  1.384
 88Z  C17  C16   aromatic  1.382  0.020  1.382
 88Z  C16  H16   single    0.930  0.020  1.080
 88Z  C17  C18   aromatic  1.397  0.020  1.397
 88Z  C17  H17   single    0.930  0.020  1.080
 88Z  N22  C18   single    1.396  0.020  1.396
 88Z  C18  C19   aromatic  1.395  0.020  1.395
 88Z  C19  C20   aromatic  1.379  0.020  1.379
 88Z  C19  H19   single    0.930  0.020  1.080
 88Z  C20  F21   single    1.336  0.020  1.336
 88Z  N22  C32   single    1.358  0.020  1.358
 88Z  N22  HN22  single    0.860  0.020  1.020
 88Z  C23  C24   single    1.514  0.020  1.514
 88Z  C23  H23   single    0.970  0.020  1.090
 88Z  C23  H23A  single    0.970  0.020  1.090
 88Z  C25  C24   single    1.523  0.020  1.523
 88Z  C24  H24   single    0.970  0.020  1.090
 88Z  C24  H24A  single    0.970  0.020  1.090
 88Z  N26  C25   single    1.450  0.020  1.450
 88Z  C25  H25   single    0.970  0.020  1.090
 88Z  C25  H25A  single    0.970  0.020  1.090
 88Z  C27  N26   single    1.452  0.020  1.452
 88Z  N26  C31   single    1.452  0.020  1.452
 88Z  C28  C27   single    1.518  0.020  1.518
 88Z  C27  H27   single    0.970  0.020  1.090
 88Z  C27  H27A  single    0.970  0.020  1.090
 88Z  C28  O29   single    1.410  0.020  1.410
 88Z  C28  H28   single    0.970  0.020  1.090
 88Z  C28  H28A  single    0.970  0.020  1.090
 88Z  O29  C30   single    1.411  0.020  1.411
 88Z  C30  C31   single    1.516  0.020  1.516
 88Z  C30  H30   single    0.970  0.020  1.090
 88Z  C30  H30A  single    0.970  0.020  1.090
 88Z  C31  H31   single    0.970  0.020  1.090
 88Z  C31  H31A  single    0.970  0.020  1.090
 88Z  C33  C32   single    1.503  0.020  1.503
 88Z  C32  O36   double    1.216  0.020  1.216
 88Z  C34  C33   single    1.510  0.020  1.510
 88Z  C33  C45   single    1.504  0.020  1.504
 88Z  C33  C46   single    1.516  0.020  1.516
 88Z  N35  C34   single    1.357  0.020  1.357
 88Z  O37  C34   double    1.215  0.020  1.215
 88Z  C38  N35   single    1.403  0.020  1.403
 88Z  N35  HN35  single    0.860  0.020  1.020
 88Z  C43  C38   aromatic  1.394  0.020  1.394
 88Z  C39  C38   aromatic  1.395  0.020  1.395
 88Z  C40  C39   aromatic  1.384  0.020  1.384
 88Z  C39  H39   single    0.930  0.020  1.080
 88Z  C41  C40   aromatic  1.381  0.020  1.381
 88Z  C40  H40   single    0.930  0.020  1.080
 88Z  F44  C41   single    1.343  0.020  1.343
 88Z  C41  C42   aromatic  1.379  0.020  1.379
 88Z  C42  C43   aromatic  1.388  0.020  1.388
 88Z  C42  H42   single    0.930  0.020  1.080
 88Z  C43  H43   single    0.930  0.020  1.080
 88Z  C45  C46   single    1.482  0.020  1.482
 88Z  C45  H45   single    0.970  0.020  1.090
 88Z  C45  H45A  single    0.970  0.020  1.090
 88Z  C46  H46   single    0.970  0.020  1.090
 88Z  C46  H46A  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
 88Z  O11   C1   C6    125.47  3.000
 88Z  O11   C1   C2    114.53  3.000
 88Z  C6    C1   C2    120.00  3.000
 88Z  O13   C2   C3    125.49  3.000
 88Z  O13   C2   C1    114.60  3.000
 88Z  C3    C2   C1    119.92  3.000
 88Z  H3    C3   C4    117.20  3.000
 88Z  H3    C3   C2    121.82  3.000
 88Z  C4    C3   C2    120.99  3.000
 88Z  N7    C4   C5    123.08  3.000
 88Z  C5    C4   C3    118.82  3.000
 88Z  N7    C4   C3    118.10  3.000
 88Z  C10   C5   C6    123.16  3.000
 88Z  C6    C5   C4    119.86  3.000
 88Z  C10   C5   C4    116.98  3.000
 88Z  H6    C6   C5    119.24  3.000
 88Z  H6    C6   C1    120.34  3.000
 88Z  C5    C6   C1    120.42  3.000
 88Z  C8    N7   C4    117.62  3.000
 88Z  H8    C8   C9    118.54  3.000
 88Z  H8    C8   N7    116.75  3.000
 88Z  C9    C8   N7    124.71  3.000
 88Z  H9    C9   C10   122.63  3.000
 88Z  H9    C9   C8    119.46  3.000
 88Z  C10   C9   C8    117.91  3.000
 88Z  O14   C10  C9    124.48  3.000
 88Z  O14   C10  C5    115.82  3.000
 88Z  C9    C10  C5    119.70  3.000
 88Z  C12   O11  C1    118.09  3.000
 88Z  H12B  C12  H12A  108.89  3.000
 88Z  H12B  C12  H12   108.94  3.000
 88Z  H12A  C12  H12   108.90  3.000
 88Z  H12B  C12  O11   111.72  3.000
 88Z  H12A  C12  O11   111.83  3.000
 88Z  H12   C12  O11   106.47  3.000
 88Z  C23   O13  C2    118.62  3.000
 88Z  C15   O14  C10   119.19  3.000
 88Z  C20   C15  C16   118.53  3.000
 88Z  C20   C15  O14   120.28  3.000
 88Z  C16   C15  O14   121.15  3.000
 88Z  H16   C16  C17   120.14  3.000
 88Z  H16   C16  C15   119.72  3.000
 88Z  C17   C16  C15   120.14  3.000
 88Z  H17   C17  C18   120.08  3.000
 88Z  H17   C17  C16   119.07  3.000
 88Z  C18   C17  C16   120.85  3.000
 88Z  N22   C18  C19   124.19  3.000
 88Z  C19   C18  C17   119.30  3.000
 88Z  N22   C18  C17   116.51  3.000
 88Z  H19   C19  C20   119.18  3.000
 88Z  H19   C19  C18   122.24  3.000
 88Z  C20   C19  C18   118.58  3.000
 88Z  F21   C20  C19   118.95  3.000
 88Z  F21   C20  C15   118.43  3.000
 88Z  C19   C20  C15   122.61  3.000
 88Z  HN22  N22  C32   117.73  3.000
 88Z  HN22  N22  C18   113.45  3.000
 88Z  C32   N22  C18   128.77  3.000
 88Z  H23A  C23  H23   107.55  3.000
 88Z  H23A  C23  C24   110.48  3.000
 88Z  H23   C23  C24   110.76  3.000
 88Z  H23A  C23  O13   109.95  3.000
 88Z  H23   C23  O13   110.13  3.000
 88Z  C24   C23  O13   107.99  3.000
 88Z  H24A  C24  H24   107.56  3.000
 88Z  H24A  C24  C25   110.88  3.000
 88Z  H24   C24  C25   109.14  3.000
 88Z  H24A  C24  C23   109.07  3.000
 88Z  H24   C24  C23   109.72  3.000
 88Z  C25   C24  C23   110.42  3.000
 88Z  H25A  C25  H25   106.27  3.000
 88Z  H25A  C25  N26   107.23  3.000
 88Z  H25   C25  N26   111.54  3.000
 88Z  H25A  C25  C24   108.63  3.000
 88Z  H25   C25  C24   109.63  3.000
 88Z  N26   C25  C24   113.23  3.000
 88Z  C31   N26  C27   109.69  3.000
 88Z  C31   N26  C25   110.95  3.000
 88Z  C27   N26  C25   113.23  3.000
 88Z  H27A  C27  H27   107.20  3.000
 88Z  H27A  C27  C28   109.65  3.000
 88Z  H27   C27  C28   107.93  3.000
 88Z  H27A  C27  N26   111.64  3.000
 88Z  H27   C27  N26   110.21  3.000
 88Z  C28   C27  N26   110.11  3.000
 88Z  H28A  C28  H28   107.84  3.000
 88Z  H28A  C28  O29   107.46  3.000
 88Z  H28   C28  O29   110.41  3.000
 88Z  H28A  C28  C27   109.93  3.000
 88Z  H28   C28  C27   109.22  3.000
 88Z  O29   C28  C27   111.89  3.000
 88Z  C30   O29  C28   110.62  3.000
 88Z  H30A  C30  H30   107.98  3.000
 88Z  H30A  C30  C31   110.14  3.000
 88Z  H30   C30  C31   109.16  3.000
 88Z  H30A  C30  O29   107.55  3.000
 88Z  H30   C30  O29   110.42  3.000
 88Z  C31   C30  O29   111.52  3.000
 88Z  H31A  C31  H31   107.04  3.000
 88Z  H31A  C31  C30   108.81  3.000
 88Z  H31   C31  C30   109.54  3.000
 88Z  H31A  C31  N26   109.26  3.000
 88Z  H31   C31  N26   111.81  3.000
 88Z  C30   C31  N26   110.29  3.000
 88Z  O36   C32  C33   120.55  3.000
 88Z  O36   C32  N22   123.37  3.000
 88Z  C33   C32  N22   116.09  3.000
 88Z  C46   C33  C45    58.76  3.000
 88Z  C46   C33  C34   117.10  3.000
 88Z  C45   C33  C34   116.45  3.000
 88Z  C46   C33  C32   115.57  3.000
 88Z  C45   C33  C32   115.37  3.000
 88Z  C34   C33  C32   119.29  3.000
 88Z  O37   C34  N35   124.48  3.000
 88Z  O37   C34  C33   122.71  3.000
 88Z  N35   C34  C33   112.80  3.000
 88Z  HN35  N35  C38   114.95  3.000
 88Z  HN35  N35  C34   115.80  3.000
 88Z  C38   N35  C34   128.43  3.000
 88Z  C43   C38  C39   119.20  3.000
 88Z  C39   C38  N35   117.04  3.000
 88Z  C43   C38  N35   123.75  3.000
 88Z  H39   C39  C40   119.07  3.000
 88Z  H39   C39  C38   119.92  3.000
 88Z  C40   C39  C38   121.01  3.000
 88Z  H40   C40  C41   120.84  3.000
 88Z  H40   C40  C39   120.49  3.000
 88Z  C41   C40  C39   118.67  3.000
 88Z  F44   C41  C42   119.30  3.000
 88Z  C42   C41  C40   121.58  3.000
 88Z  F44   C41  C40   119.12  3.000
 88Z  H42   C42  C43   119.97  3.000
 88Z  H42   C42  C41   120.45  3.000
 88Z  C43   C42  C41   119.58  3.000
 88Z  H43   C43  C42   118.70  3.000
 88Z  H43   C43  C38   121.34  3.000
 88Z  C42   C43  C38   119.96  3.000
 88Z  H45A  C45  H45   114.78  3.000
 88Z  H45A  C45  C46   118.45  3.000
 88Z  H45   C45  C46   118.51  3.000
 88Z  H45A  C45  C33   116.58  3.000
 88Z  H45   C45  C33   117.01  3.000
 88Z  C46   C45  C33    61.01  3.000
 88Z  H46A  C46  H46   114.80  3.000
 88Z  H46A  C46  C45   119.01  3.000
 88Z  H46   C46  C45   118.27  3.000
 88Z  H46A  C46  C33   117.14  3.000
 88Z  H46   C46  C33   116.55  3.000
 88Z  C45   C46  C33    60.23  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
 88Z  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 88Z  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 88Z  CONST_03  C10   C5   C6   C1    180.00   0.0  0
 88Z  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 88Z  CONST_05  N7    C4   C3   C2    180.00   0.0  0
 88Z  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 88Z  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 88Z  CONST_08  C8    N7   C4   C3    180.00   0.0  0
 88Z  CONST_09  C10   C5   C4   C3    180.00   0.0  0
 88Z  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 88Z  CONST_11  C9    C8   N7   C4      0.00   0.0  0
 88Z  CONST_12  C9    C10  C5   C4      0.00   0.0  0
 88Z  CONST_13  C8    N7   C4   C5      0.00   0.0  0
 88Z  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 88Z  CONST_15  N7    C4   C5   C6    180.00   0.0  0
 88Z  CONST_16  C9    C10  C5   C6    180.00   0.0  0
 88Z  CONST_17  C10   C5   C4   N7      0.00   0.0  0
 88Z  CONST_18  C10   C9   C8   N7      0.00   0.0  0
 88Z  CONST_19  C18   C17  C16  C15     0.00   0.0  0
 88Z  CONST_20  C18   C19  C20  C15     0.00   0.0  0
 88Z  CONST_21  C19   C20  C15  C16     0.00   0.0  0
 88Z  CONST_22  C19   C18  C17  C16     0.00   0.0  0
 88Z  CONST_23  C20   C15  C16  C17     0.00   0.0  0
 88Z  CONST_24  C20   C19  C18  C17     0.00   0.0  0
 88Z  CONST_25  C41   C42  C43  C38     0.00   0.0  0
 88Z  CONST_26  C41   C40  C39  C38     0.00   0.0  0
 88Z  CONST_27  C42   C43  C38  C39     0.00   0.0  0
 88Z  CONST_28  C42   C41  C40  C39     0.00   0.0  0
 88Z  CONST_29  C43   C38  C39  C40     0.00   0.0  0
 88Z  CONST_30  C43   C42  C41  C40     0.00   0.0  0
 88Z  CONST_31  O11   C1   C2   C3    180.00   0.0  0
 88Z  CONST_32  O13   C2   C3   C4    180.00   0.0  0
 88Z  CONST_33  O14   C10  C5   C4    180.00   0.0  0
 88Z  CONST_34  O11   C1   C6   C5    180.00   0.0  0
 88Z  CONST_35  O13   C2   C1   C6    180.00   0.0  0
 88Z  CONST_36  O14   C10  C5   C6      0.00   0.0  0
 88Z  CONST_37  O14   C10  C9   C8    180.00   0.0  0
 88Z  CONST_38  C17   C16  C15  O14   180.00   0.0  0
 88Z  CONST_39  C19   C20  C15  O14   180.00   0.0  0
 88Z  CONST_40  F21   C20  C15  C16   180.00   0.0  0
 88Z  CONST_41  N22   C18  C17  C16   180.00   0.0  0
 88Z  CONST_42  F21   C20  C19  C18   180.00   0.0  0
 88Z  CONST_43  N22   C18  C19  C20   180.00   0.0  0
 88Z  CONST_44  C42   C43  C38  N35   180.00   0.0  0
 88Z  CONST_45  C40   C39  C38  N35   180.00   0.0  0
 88Z  CONST_46  F44   C41  C40  C39   180.00   0.0  0
 88Z  CONST_47  F44   C41  C42  C43   180.00   0.0  0
 88Z  CONST_48  H3    C3   C2   C1    180.00   0.0  0
 88Z  CONST_49  H6    C6   C1   C2    180.00   0.0  0
 88Z  CONST_50  H8    C8   N7   C4    180.00   0.0  0
 88Z  CONST_51  H9    C9   C10  C5    180.00   0.0  0
 88Z  CONST_52  H17   C17  C16  C15   180.00   0.0  0
 88Z  CONST_53  H19   C19  C20  C15   180.00   0.0  0
 88Z  CONST_54  H16   C16  C17  C18   180.00   0.0  0
 88Z  CONST_55  H42   C42  C43  C38   180.00   0.0  0
 88Z  CONST_56  H40   C40  C39  C38   180.00   0.0  0
 88Z  CONST_57  H43   C43  C38  C39   180.00   0.0  0
 88Z  CONST_58  H39   C39  C40  C41   180.00   0.0  0
 88Z  CONST_59  C33   C32  N22  C18   180.00   0.0  0
 88Z  CONST_60  C38   N35  C34  C33   180.00   0.0  0
 88Z  CONST_61  C32   N22  C18  C17   180.00   0.0  0
 88Z  CONST_62  C32   N22  C18  C19     0.00   0.0  0
 88Z  CONST_65  HN22  N22  C18  C17     0.00   0.0  0
 88Z  CONST_66  HN35  N35  C38  C39     0.00   0.0  0
 88Z  CONST_67  O36   C32  N22  C18     0.00   0.0  0
 88Z  CONST_68  C38   N35  C34  O37     0.00   0.0  0
 88Z  Var_01    O29   C28  C27  N26   -56.96  30.0  1
 88Z  Var_02    O29   C30  C31  N26    57.46  30.0  1
 88Z  Var_03    C30   C31  N26  C27   -56.41  30.0  1
 88Z  Var_04    C31   N26  C27  C28    56.01  30.0  1
 88Z  Var_05    C31   C30  O29  C28   -57.33  30.0  1
 88Z  Var_06    C16   C15  O14  C10   -99.70  30.0  2
 88Z  Var_07    C46   C45  C33  C32  -105.73  30.0  1
 88Z  Var_08    H46   C46  C45  C33  -106.08  30.0  1
 88Z  Var_09    C45   C33  C32  N22  -150.54  30.0  1
 88Z  Var_10    C27   N26  C25  C24    66.40  30.0  2
 88Z  Var_11    C24   C23  O13  C2    177.77  30.0  3
 88Z  Var_12    N26   C25  C24  C23   171.34  30.0  1
 88Z  Var_13    H12   C12  O11  C1    179.58  30.0  3
 88Z  Var_14    C25   C24  C23  O13   179.46  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
 88Z  chir_01  C33  C34  C45  C46  both

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
 88Z  plan-1  O14   0.020
 88Z  plan-1  C15   0.020
 88Z  plan-1  C16   0.020
 88Z  plan-1  C17   0.020
 88Z  plan-1  C18   0.020
 88Z  plan-1  C19   0.020
 88Z  plan-1  C20   0.020
 88Z  plan-1  F21   0.020
 88Z  plan-1  N22   0.020
 88Z  plan-1  H16   0.020
 88Z  plan-1  H17   0.020
 88Z  plan-1  H19   0.020
 88Z  plan-2  N35   0.020
 88Z  plan-2  C38   0.020
 88Z  plan-2  C39   0.020
 88Z  plan-2  C40   0.020
 88Z  plan-2  C41   0.020
 88Z  plan-2  C42   0.020
 88Z  plan-2  C43   0.020
 88Z  plan-2  F44   0.020
 88Z  plan-2  H39   0.020
 88Z  plan-2  H40   0.020
 88Z  plan-2  H42   0.020
 88Z  plan-2  H43   0.020
 88Z  plan-3  C1    0.020
 88Z  plan-3  C2    0.020
 88Z  plan-3  C3    0.020
 88Z  plan-3  C4    0.020
 88Z  plan-3  C5    0.020
 88Z  plan-3  C6    0.020
 88Z  plan-3  N7    0.020
 88Z  plan-3  C8    0.020
 88Z  plan-3  C9    0.020
 88Z  plan-3  C10   0.020
 88Z  plan-3  O11   0.020
 88Z  plan-3  O13   0.020
 88Z  plan-3  O14   0.020
 88Z  plan-3  H3    0.020
 88Z  plan-3  H6    0.020
 88Z  plan-3  H8    0.020
 88Z  plan-3  H9    0.020
 88Z  plan-4  C18   0.020
 88Z  plan-4  N22   0.020
 88Z  plan-4  C32   0.020
 88Z  plan-4  C33   0.020
 88Z  plan-4  O36   0.020
 88Z  plan-4  HN22  0.020
 88Z  plan-5  C33   0.020
 88Z  plan-5  C34   0.020
 88Z  plan-5  N35   0.020
 88Z  plan-5  O37   0.020
 88Z  plan-5  C38   0.020
 88Z  plan-5  HN35  0.020

