# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 22:10:05 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: methyl [(1S)-1-{[2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-(4-pyridin-4-ylbenzyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
#
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
 UX9  UX9  'methyl [(1S)-1-{[2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-(4-pyridin-4-ylbenzyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  102  53  .  2021-08-24  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UX9
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
 UX9  C1    C  CR5   0   0.635  -3.5528   0.1204   0.1981
 UX9  O2    O  O     0  -0.471  -3.1460  -0.1972  -0.9038
 UX9  C3    C  CR5   0  -0.272  -2.9468   1.1843   1.1230
 UX9  C4    C  CR15  0   0.063  -3.4854   0.7297   2.4904
 UX9  C5    C  CH2   0  -0.303  -4.8500   0.1382   2.1376
 UX9  N6    N  NR5   0  -0.456  -4.6636  -0.3564   0.7919
 UX9  C7    C  CR15  0  -0.189  -5.5972  -1.2903   0.2046
 UX9  C8    C  CR56  0   0.116  -5.9852  -0.9644  -1.2131
 UX9  C9    C  CR56  0   0.113  -5.4713  -1.9020  -2.1017
 UX9  C10   C  CH2   0  -0.545  -4.6387  -2.9195  -1.3816
 UX9  C11   C  CR15  0   0.070  -5.0796  -2.7478   0.0812
 UX9  O12   O  OH1   0  -0.648  -4.1046  -2.9994   1.0492
 UX9  C13   C  CR16  0  -0.329  -5.7390  -1.7940  -3.4578
 UX9  C14   C  CR16  0  -0.257  -6.5113  -0.7299  -3.9125
 UX9  C15   C  CR16  0  -0.265  -7.0134   0.2129  -3.0207
 UX9  C16   C  CR16  0  -0.316  -6.7533   0.0976  -1.6593
 UX9  O17   O  OH1   0  -0.654  -2.6198  -0.2510   3.0064
 UX9  C18   C  CH2   0  -0.441  -1.4177   1.2190   1.0746
 UX9  C19   C  CH2   0  -0.289  -0.7945   1.7378  -0.2168
 UX9  C21   C  CH2   0  -0.537  -3.5978   2.5347   0.7018
 UX9  C22   C  CR6   0   0.145  -3.4361   3.6684   1.6815
 UX9  C23   C  CR16  0  -0.312  -2.2714   4.4314   1.7519
 UX9  C24   C  CR16  0  -0.236  -2.1450   5.4622   2.6737
 UX9  C25   C  CR16  0  -0.274  -3.1871   5.7563   3.5425
 UX9  C26   C  CR16  0  -0.240  -4.3590   5.0149   3.4758
 UX9  C27   C  CR16  0  -0.317  -4.4780   3.9852   2.5529
 UX9  C28   C  CR6   0   0.159   6.8790   0.4955  -0.8081
 UX9  C29   C  CR6   0   0.087   5.4926   0.9726  -0.9482
 UX9  C30   C  CR16  0  -0.287   4.7268   0.6228  -2.0575
 UX9  C31   C  CR16  0  -0.283   3.4111   1.0470  -2.1663
 UX9  C32   C  CR6   0   0.082   2.8303   1.8343  -1.1801
 UX9  C33   C  CR16  0  -0.239   3.6006   2.1977  -0.0796
 UX9  C34   C  CR16  0  -0.299   4.9125   1.7752   0.0357
 UX9  C35   C  CH2   0  -0.353   1.3750   2.2012  -1.2423
 UX9  N36   N  NT    0  -0.278   0.6330   1.4390  -0.2396
 UX9  N37   N  NH1   0  -0.513   0.8590   0.0899  -0.4176
 UX9  C38   C  C     0   0.597   1.5832  -0.6304   0.4584
 UX9  C39   C  CH1   0  -0.179   1.8854  -2.0559  -0.0040
 UX9  N40   N  NH1   0  -0.655   3.2685  -2.3143   0.3142
 UX9  C41   C  C     0   0.763   4.1874  -2.6287  -0.6209
 UX9  O42   O  O2    0  -0.478   5.4107  -2.6627  -0.0843
 UX9  C43   C  CH3   0  -0.416   6.4791  -3.0328  -0.9459
 UX9  O44   O  O     0  -0.518   3.9543  -2.8747  -1.7862
 UX9  C45   C  CT    0  -0.090   0.9159  -3.1153   0.5865
 UX9  C46   C  CH3   0  -0.659  -0.5130  -2.8057   0.1364
 UX9  C47   C  CH3   0  -0.641   1.3177  -4.4846   0.0333
 UX9  C48   C  CH3   0  -0.648   0.9717  -3.1612   2.1134
 UX9  O49   O  O     0  -0.468   1.9863  -0.2078   1.5256
 UX9  C50   C  CR16  0  -0.360   7.3949   0.1206   0.4309
 UX9  C51   C  CR16  0  -0.066   8.6996  -0.3366   0.5116
 UX9  N52   N  N     0  -0.408   9.5098  -0.4461  -0.5360
 UX9  C53   C  CR16  0  -0.063   9.0200  -0.0887  -1.7177
 UX9  C54   C  CR16  0  -0.374   7.7308   0.3828  -1.9053
 UX9  H4    H  HCR5  0   0.234  -3.5873   1.5643   3.1910
 UX9  H5    H  HCH2  0   0.261  -5.1305  -0.6678   2.8196
 UX9  H5A   H  HCH2  0   0.238  -5.6444   0.8915   2.1818
 UX9  H7    H  HCR5  0   0.275  -6.4746  -1.2687   0.8551
 UX9  H10   H  HCH2  0   0.246  -4.7962  -3.9377  -1.7436
 UX9  H10A  H  HCH2  0   0.264  -3.5776  -2.6831  -1.4911
 UX9  H11   H  HCR5  0   0.222  -5.9583  -3.3920   0.2293
 UX9  HO12  H  HOH1  0   0.450  -3.8036  -3.9065   0.9431
 UX9  H13   H  HCR6  0   0.245  -5.3497  -2.5226  -4.1589
 UX9  H14   H  HCR6  0   0.252  -6.7267  -0.6354  -4.9694
 UX9  H15   H  HCR6  0   0.251  -7.6147   1.0345  -3.3883
 UX9  H16   H  HCR6  0   0.246  -7.1537   0.8260  -0.9639
 UX9  HO17  H  HOH1  0   0.451  -2.9873  -0.5671   3.8373
 UX9  H18   H  HCH2  0   0.237  -1.0466   1.8255   1.9059
 UX9  H18A  H  HCH2  0   0.270  -1.0518   0.2096   1.2557
 UX9  H19   H  HCH2  0   0.235  -1.2988   1.3291  -1.0992
 UX9  H19A  H  HCH2  0   0.233  -0.8806   2.8237  -0.2852
 UX9  H21   H  HCH2  0   0.274  -3.1931   2.8214  -0.2712
 UX9  H21A  H  HCH2  0   0.266  -4.6677   2.3805   0.5364
 UX9  H23   H  HCR6  0   0.250  -1.4517   4.2347   1.0732
 UX9  H24   H  HCR6  0   0.255  -1.2305   6.0405   2.7078
 UX9  H25   H  HCR6  0   0.255  -3.0905   6.5612   4.2594
 UX9  H26   H  HCR6  0   0.255  -5.1840   5.2397   4.1397
 UX9  H27   H  HCR6  0   0.251  -5.3998   3.4163   2.5063
 UX9  H30   H  HCR6  0   0.251   5.1439  -0.0132  -2.8282
 UX9  H31   H  HCR6  0   0.250   2.8250   0.7406  -3.0247
 UX9  H33   H  HCR6  0   0.246   3.1665   2.8101   0.7011
 UX9  H34   H  HCR6  0   0.253   5.4942   2.0814   0.8966
 UX9  H35   H  HCH2  0   0.261   1.2314   3.2606  -1.0194
 UX9  H35A  H  HCH2  0   0.227   0.9880   2.0274  -2.2576
 UX9  HN37  H  HNH1  0   0.388   0.5900  -0.3273  -1.3021
 UX9  H39   H  HCH1  0   0.270   1.7902  -2.1116  -1.0913
 UX9  HN40  H  HNH1  0   0.394   3.5954  -2.0263   1.2239
 UX9  H43   H  HCH3  0   0.244   7.3760  -3.0133  -0.3332
 UX9  H43A  H  HCH3  0   0.238   6.3439  -4.0368  -1.3495
 UX9  H43B  H  HCH3  0   0.230   6.5997  -2.3290  -1.7686
 UX9  H46   H  HCH3  0   0.219  -0.5833  -2.7172  -0.9508
 UX9  H46A  H  HCH3  0   0.228  -1.1831  -3.6115   0.4391
 UX9  H46B  H  HCH3  0   0.254  -0.9118  -1.8882   0.5690
 UX9  H47   H  HCH3  0   0.231   2.3190  -4.7739   0.3536
 UX9  H47A  H  HCH3  0   0.229   0.6240  -5.2471   0.3927
 UX9  H47B  H  HCH3  0   0.224   1.2936  -4.5006  -1.0583
 UX9  H48   H  HCH3  0   0.231   0.6376  -2.2303   2.5715
 UX9  H48A  H  HCH3  0   0.227   0.3214  -3.9586   2.4785
 UX9  H48B  H  HCH3  0   0.223   1.9790  -3.3745   2.4771
 UX9  H50   H  HCR6  0   0.265   6.7860   0.1572   1.3243
 UX9  H51   H  HCR6  0   0.264   9.1052  -0.6371   1.4715
 UX9  H53   H  HCR6  0   0.264   9.6889  -0.1756  -2.5667
 UX9  H54   H  HCR6  0   0.268   7.4081   0.6713  -2.8968

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
 UX9  C1   O2    double    1.217  0.020  1.217
 UX9  C1   C3    single    1.534  0.020  1.534
 UX9  C1   N6    single    1.347  0.020  1.347
 UX9  C3   C4    single    1.538  0.020  1.538
 UX9  C3   C18   single    1.530  0.020  1.530
 UX9  C3   C21   single    1.557  0.020  1.557
 UX9  C4   C5    single    1.528  0.020  1.528
 UX9  C4   O17   single    1.406  0.020  1.406
 UX9  C5   N6    single    1.446  0.020  1.446
 UX9  N6   C7    single    1.445  0.020  1.445
 UX9  C7   C8    single    1.505  0.020  1.505
 UX9  C7   C11   single    1.552  0.020  1.552
 UX9  C8   C9    aromatic  1.390  0.020  1.390
 UX9  C8   C16   aromatic  1.384  0.020  1.384
 UX9  C9   C10   single    1.499  0.020  1.499
 UX9  C9   C13   aromatic  1.386  0.020  1.386
 UX9  C10  C11   single    1.537  0.020  1.537
 UX9  C11  O12   single    1.397  0.020  1.397
 UX9  C13  C14   aromatic  1.391  0.020  1.391
 UX9  C14  C15   aromatic  1.392  0.020  1.392
 UX9  C15  C16   aromatic  1.391  0.020  1.391
 UX9  C18  C19   single    1.525  0.020  1.525
 UX9  C19  N36   single    1.459  0.020  1.459
 UX9  C21  C22   single    1.507  0.020  1.507
 UX9  C22  C23   aromatic  1.394  0.020  1.394
 UX9  C22  C27   aromatic  1.395  0.020  1.395
 UX9  C23  C24   aromatic  1.389  0.020  1.389
 UX9  C24  C25   aromatic  1.388  0.020  1.388
 UX9  C25  C26   aromatic  1.388  0.020  1.388
 UX9  C26  C27   aromatic  1.388  0.020  1.388
 UX9  C28  C29   single    1.473  0.020  1.473
 UX9  C28  C50   aromatic  1.394  0.020  1.394
 UX9  C28  C54   aromatic  1.394  0.020  1.394
 UX9  C29  C30   aromatic  1.393  0.020  1.393
 UX9  C29  C34   aromatic  1.396  0.020  1.396
 UX9  C30  C31   aromatic  1.387  0.020  1.387
 UX9  C31  C32   aromatic  1.389  0.020  1.389
 UX9  C32  C33   aromatic  1.392  0.020  1.392
 UX9  C32  C35   single    1.502  0.020  1.502
 UX9  C33  C34   aromatic  1.383  0.020  1.383
 UX9  C35  N36   single    1.462  0.020  1.462
 UX9  N36  N37   single    1.379  0.020  1.379
 UX9  N37  C38   single    1.346  0.020  1.346
 UX9  C38  C39   single    1.529  0.020  1.529
 UX9  C38  O49   double    1.217  0.020  1.217
 UX9  C39  N40   single    1.443  0.020  1.443
 UX9  C39  C45   single    1.553  0.020  1.553
 UX9  N40  C41   single    1.348  0.020  1.348
 UX9  C41  O42   single    1.336  0.020  1.336
 UX9  C41  O44   double    1.214  0.020  1.214
 UX9  O42  C43   single    1.422  0.020  1.422
 UX9  C45  C46   single    1.530  0.020  1.530
 UX9  C45  C47   single    1.530  0.020  1.530
 UX9  C45  C48   single    1.529  0.020  1.529
 UX9  C50  C51   aromatic  1.385  0.020  1.385
 UX9  C51  N52   aromatic  1.329  0.020  1.329
 UX9  N52  C53   aromatic  1.328  0.020  1.328
 UX9  C53  C54   aromatic  1.385  0.020  1.385
 UX9  C4   H4    single    0.970  0.020  1.090
 UX9  C5   H5    single    0.970  0.020  1.090
 UX9  C5   H5A   single    0.970  0.020  1.090
 UX9  C7   H7    single    0.970  0.020  1.090
 UX9  C10  H10   single    0.970  0.020  1.090
 UX9  C10  H10A  single    0.970  0.020  1.090
 UX9  C11  H11   single    0.970  0.020  1.090
 UX9  O12  HO12  single    0.850  0.020  0.980
 UX9  C13  H13   single    0.930  0.020  1.080
 UX9  C14  H14   single    0.930  0.020  1.080
 UX9  C15  H15   single    0.930  0.020  1.080
 UX9  C16  H16   single    0.930  0.020  1.080
 UX9  O17  HO17  single    0.850  0.020  0.980
 UX9  C18  H18   single    0.970  0.020  1.090
 UX9  C18  H18A  single    0.970  0.020  1.090
 UX9  C19  H19   single    0.970  0.020  1.090
 UX9  C19  H19A  single    0.970  0.020  1.090
 UX9  C21  H21   single    0.970  0.020  1.090
 UX9  C21  H21A  single    0.970  0.020  1.090
 UX9  C23  H23   single    0.930  0.020  1.080
 UX9  C24  H24   single    0.930  0.020  1.080
 UX9  C25  H25   single    0.930  0.020  1.080
 UX9  C26  H26   single    0.930  0.020  1.080
 UX9  C27  H27   single    0.930  0.020  1.080
 UX9  C30  H30   single    0.930  0.020  1.080
 UX9  C31  H31   single    0.930  0.020  1.080
 UX9  C33  H33   single    0.930  0.020  1.080
 UX9  C34  H34   single    0.930  0.020  1.080
 UX9  C35  H35   single    0.970  0.020  1.090
 UX9  C35  H35A  single    0.970  0.020  1.090
 UX9  N37  HN37  single    0.860  0.020  1.020
 UX9  C39  H39   single    0.970  0.020  1.090
 UX9  N40  HN40  single    0.860  0.020  1.020
 UX9  C43  H43   single    0.970  0.020  1.090
 UX9  C43  H43A  single    0.970  0.020  1.090
 UX9  C43  H43B  single    0.970  0.020  1.090
 UX9  C46  H46   single    0.970  0.020  1.090
 UX9  C46  H46A  single    0.970  0.020  1.090
 UX9  C46  H46B  single    0.970  0.020  1.090
 UX9  C47  H47   single    0.970  0.020  1.090
 UX9  C47  H47A  single    0.970  0.020  1.090
 UX9  C47  H47B  single    0.970  0.020  1.090
 UX9  C48  H48   single    0.970  0.020  1.090
 UX9  C48  H48A  single    0.970  0.020  1.090
 UX9  C48  H48B  single    0.970  0.020  1.090
 UX9  C50  H50   single    0.930  0.020  1.080
 UX9  C51  H51   single    0.930  0.020  1.080
 UX9  C53  H53   single    0.930  0.020  1.080
 UX9  C54  H54   single    0.930  0.020  1.080

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
 UX9  N6    C1   C3    107.79  3.000
 UX9  N6    C1   O2    125.63  3.000
 UX9  C3    C1   O2    126.50  3.000
 UX9  C21   C3   C18   112.92  3.000
 UX9  C21   C3   C4    110.51  3.000
 UX9  C18   C3   C4    112.63  3.000
 UX9  C21   C3   C1    105.85  3.000
 UX9  C18   C3   C1    113.03  3.000
 UX9  C4    C3   C1    101.10  3.000
 UX9  H4    C4   O17   110.74  3.000
 UX9  H4    C4   C5    111.09  3.000
 UX9  O17   C4   C5    111.37  3.000
 UX9  H4    C4   C3    112.10  3.000
 UX9  O17   C4   C3    108.47  3.000
 UX9  C5    C4   C3    102.82  3.000
 UX9  H5A   C5   H5    107.21  3.000
 UX9  H5A   C5   N6    111.48  3.000
 UX9  H5    C5   N6    111.21  3.000
 UX9  H5A   C5   C4    111.83  3.000
 UX9  H5    C5   C4    111.76  3.000
 UX9  N6    C5   C4    103.43  3.000
 UX9  C7    N6   C5    121.07  3.000
 UX9  C7    N6   C1    125.62  3.000
 UX9  C5    N6   C1    113.30  3.000
 UX9  H7    C7   C11   109.51  3.000
 UX9  H7    C7   C8    110.45  3.000
 UX9  C11   C7   C8    102.38  3.000
 UX9  H7    C7   N6    105.31  3.000
 UX9  C11   C7   N6    115.08  3.000
 UX9  C8    C7   N6    114.16  3.000
 UX9  C16   C8   C9    121.09  3.000
 UX9  C16   C8   C7    127.77  3.000
 UX9  C9    C8   C7    111.14  3.000
 UX9  C13   C9   C10   129.05  3.000
 UX9  C13   C9   C8    120.09  3.000
 UX9  C10   C9   C8    110.86  3.000
 UX9  H10A  C10  H10   107.97  3.000
 UX9  H10A  C10  C11   110.47  3.000
 UX9  H10   C10  C11   112.22  3.000
 UX9  H10A  C10  C9    110.15  3.000
 UX9  H10   C10  C9    113.18  3.000
 UX9  C11   C10  C9    102.82  3.000
 UX9  H11   C11  O12   111.03  3.000
 UX9  H11   C11  C10   106.97  3.000
 UX9  O12   C11  C10   116.04  3.000
 UX9  H11   C11  C7    105.85  3.000
 UX9  O12   C11  C7    110.30  3.000
 UX9  C10   C11  C7    106.04  3.000
 UX9  HO12  O12  C11   108.18  3.000
 UX9  H13   C13  C14   120.15  3.000
 UX9  H13   C13  C9    120.74  3.000
 UX9  C14   C13  C9    119.10  3.000
 UX9  H14   C14  C15   119.65  3.000
 UX9  H14   C14  C13   119.75  3.000
 UX9  C15   C14  C13   120.60  3.000
 UX9  H15   C15  C16   119.95  3.000
 UX9  H15   C15  C14   119.80  3.000
 UX9  C16   C15  C14   120.24  3.000
 UX9  H16   C16  C15   120.21  3.000
 UX9  H16   C16  C8    120.91  3.000
 UX9  C15   C16  C8    118.87  3.000
 UX9  HO17  O17  C4    108.11  3.000
 UX9  H18A  C18  H18   105.87  3.000
 UX9  H18A  C18  C19   108.60  3.000
 UX9  H18   C18  C19   108.44  3.000
 UX9  H18A  C18  C3    108.03  3.000
 UX9  H18   C18  C3    109.12  3.000
 UX9  C19   C18  C3    116.29  3.000
 UX9  H19A  C19  H19   106.53  3.000
 UX9  H19A  C19  N36   106.26  3.000
 UX9  H19   C19  N36   111.19  3.000
 UX9  H19A  C19  C18   111.06  3.000
 UX9  H19   C19  C18   111.54  3.000
 UX9  N36   C19  C18   110.09  3.000
 UX9  H21A  C21  H21   105.35  3.000
 UX9  H21A  C21  C22   108.03  3.000
 UX9  H21   C21  C22   110.00  3.000
 UX9  H21A  C21  C3    109.12  3.000
 UX9  H21   C21  C3    108.28  3.000
 UX9  C22   C21  C3    115.57  3.000
 UX9  C27   C22  C23   117.92  3.000
 UX9  C27   C22  C21   119.79  3.000
 UX9  C23   C22  C21   122.29  3.000
 UX9  H23   C23  C24   118.84  3.000
 UX9  H23   C23  C22   120.10  3.000
 UX9  C24   C23  C22   121.06  3.000
 UX9  H24   C24  C25   120.08  3.000
 UX9  H24   C24  C23   119.63  3.000
 UX9  C25   C24  C23   120.29  3.000
 UX9  H25   C25  C26   120.29  3.000
 UX9  H25   C25  C24   120.34  3.000
 UX9  C26   C25  C24   119.37  3.000
 UX9  H26   C26  C27   119.78  3.000
 UX9  H26   C26  C25   120.19  3.000
 UX9  C27   C26  C25   120.03  3.000
 UX9  H27   C27  C26   119.39  3.000
 UX9  H27   C27  C22   119.28  3.000
 UX9  C26   C27  C22   121.33  3.000
 UX9  C54   C28  C50   116.87  3.000
 UX9  C54   C28  C29   121.78  3.000
 UX9  C50   C28  C29   121.35  3.000
 UX9  C34   C29  C30   118.51  3.000
 UX9  C34   C29  C28   120.69  3.000
 UX9  C30   C29  C28   120.80  3.000
 UX9  H30   C30  C31   119.29  3.000
 UX9  H30   C30  C29   120.18  3.000
 UX9  C31   C30  C29   120.49  3.000
 UX9  H31   C31  C32   119.77  3.000
 UX9  H31   C31  C30   119.27  3.000
 UX9  C32   C31  C30   120.95  3.000
 UX9  C35   C32  C33   120.35  3.000
 UX9  C35   C32  C31   120.93  3.000
 UX9  C33   C32  C31   118.56  3.000
 UX9  H33   C33  C34   119.53  3.000
 UX9  H33   C33  C32   119.72  3.000
 UX9  C34   C33  C32   120.74  3.000
 UX9  H34   C34  C33   119.29  3.000
 UX9  H34   C34  C29   119.97  3.000
 UX9  C33   C34  C29   120.74  3.000
 UX9  H35A  C35  H35   107.18  3.000
 UX9  H35A  C35  N36   111.84  3.000
 UX9  H35   C35  N36   107.40  3.000
 UX9  H35A  C35  C32   109.90  3.000
 UX9  H35   C35  C32   110.85  3.000
 UX9  N36   C35  C32   109.63  3.000
 UX9  N37   N36  C35   109.78  3.000
 UX9  N37   N36  C19   111.27  3.000
 UX9  C35   N36  C19   113.62  3.000
 UX9  HN37  N37  C38   119.36  3.000
 UX9  HN37  N37  N36   118.12  3.000
 UX9  C38   N37  N36   121.85  3.000
 UX9  O49   C38  C39   121.58  3.000
 UX9  O49   C38  N37   124.30  3.000
 UX9  C39   C38  N37   114.12  3.000
 UX9  H39   C39  C45   106.81  3.000
 UX9  H39   C39  N40   107.09  3.000
 UX9  C45   C39  N40   113.12  3.000
 UX9  H39   C39  C38   109.34  3.000
 UX9  C45   C39  C38   113.44  3.000
 UX9  N40   C39  C38   106.85  3.000
 UX9  HN40  N40  C41   118.12  3.000
 UX9  HN40  N40  C39   117.29  3.000
 UX9  C41   N40  C39   122.84  3.000
 UX9  O44   C41  O42   123.80  3.000
 UX9  O44   C41  N40   125.61  3.000
 UX9  O42   C41  N40   110.57  3.000
 UX9  C43   O42  C41   116.82  3.000
 UX9  H43B  C43  H43A  109.21  3.000
 UX9  H43B  C43  H43   108.84  3.000
 UX9  H43A  C43  H43   109.12  3.000
 UX9  H43B  C43  O42   111.88  3.000
 UX9  H43A  C43  O42   111.77  3.000
 UX9  H43   C43  O42   105.90  3.000
 UX9  C48   C45  C47   108.94  3.000
 UX9  C48   C45  C46   109.52  3.000
 UX9  C47   C45  C46   108.66  3.000
 UX9  C48   C45  C39   112.18  3.000
 UX9  C47   C45  C39   108.00  3.000
 UX9  C46   C45  C39   109.47  3.000
 UX9  H46B  C46  H46A  106.68  3.000
 UX9  H46B  C46  H46   107.65  3.000
 UX9  H46A  C46  H46   107.23  3.000
 UX9  H46B  C46  C45   113.29  3.000
 UX9  H46A  C46  C45   110.04  3.000
 UX9  H46   C46  C45   111.66  3.000
 UX9  H47B  C47  H47A  107.75  3.000
 UX9  H47B  C47  H47   108.06  3.000
 UX9  H47A  C47  H47   107.55  3.000
 UX9  H47B  C47  C45   111.63  3.000
 UX9  H47A  C47  C45   109.82  3.000
 UX9  H47   C47  C45   111.86  3.000
 UX9  H48B  C48  H48A  107.18  3.000
 UX9  H48B  C48  H48   108.03  3.000
 UX9  H48A  C48  H48   107.50  3.000
 UX9  H48B  C48  C45   111.85  3.000
 UX9  H48A  C48  C45   109.53  3.000
 UX9  H48   C48  C45   112.52  3.000
 UX9  H50   C50  C51   119.56  3.000
 UX9  H50   C50  C28   121.12  3.000
 UX9  C51   C50  C28   119.30  3.000
 UX9  H51   C51  N52   116.55  3.000
 UX9  H51   C51  C50   119.69  3.000
 UX9  N52   C51  C50   123.75  3.000
 UX9  C53   N52  C51   117.03  3.000
 UX9  H53   C53  C54   119.69  3.000
 UX9  H53   C53  N52   116.59  3.000
 UX9  C54   C53  N52   123.72  3.000
 UX9  H54   C54  C53   119.50  3.000
 UX9  H54   C54  C28   121.17  3.000
 UX9  C53   C54  C28   119.32  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
 UX9  CONST_01  C14   C13  C9   C8      0.00   0.0  0
 UX9  CONST_02  C14   C15  C16  C8      0.00   0.0  0
 UX9  CONST_03  C15   C16  C8   C9      0.00   0.0  0
 UX9  CONST_04  C15   C14  C13  C9      0.00   0.0  0
 UX9  CONST_05  C16   C8   C9   C13     0.00   0.0  0
 UX9  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 UX9  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 UX9  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 UX9  CONST_09  C26   C27  C22  C23     0.00   0.0  0
 UX9  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 UX9  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 UX9  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 UX9  CONST_13  C31   C30  C29  C28   180.00   0.0  0
 UX9  CONST_14  C33   C34  C29  C28   180.00   0.0  0
 UX9  CONST_15  N52   C51  C50  C28     0.00   0.0  0
 UX9  CONST_16  N52   C53  C54  C28     0.00   0.0  0
 UX9  CONST_17  C51   C50  C28  C29   180.00   0.0  0
 UX9  CONST_18  C53   C54  C28  C29   180.00   0.0  0
 UX9  CONST_19  C32   C31  C30  C29     0.00   0.0  0
 UX9  CONST_20  C32   C33  C34  C29     0.00   0.0  0
 UX9  CONST_23  C33   C34  C29  C30     0.00   0.0  0
 UX9  CONST_24  C33   C32  C31  C30     0.00   0.0  0
 UX9  CONST_25  C34   C29  C30  C31     0.00   0.0  0
 UX9  CONST_26  C34   C33  C32  C31     0.00   0.0  0
 UX9  CONST_29  C53   C54  C28  C50     0.00   0.0  0
 UX9  CONST_30  C53   N52  C51  C50     0.00   0.0  0
 UX9  CONST_31  C54   C28  C50  C51     0.00   0.0  0
 UX9  CONST_32  C54   C53  N52  C51     0.00   0.0  0
 UX9  CONST_33  C5    N6   C1   C3      0.00   0.0  0
 UX9  CONST_34  C7    N6   C1   C3    180.00   0.0  0
 UX9  CONST_35  C24   C23  C22  C21   180.00   0.0  0
 UX9  CONST_36  C26   C27  C22  C21   180.00   0.0  0
 UX9  CONST_37  C35   C32  C31  C30   180.00   0.0  0
 UX9  CONST_38  C35   C32  C33  C34   180.00   0.0  0
 UX9  CONST_39  C5    N6   C1   O2    180.00   0.0  0
 UX9  CONST_40  C7    N6   C1   O2      0.00   0.0  0
 UX9  CONST_41  H16   C16  C8   C7      0.00   0.0  0
 UX9  CONST_42  H13   C13  C9   C8    180.00   0.0  0
 UX9  CONST_43  H15   C15  C16  C8    180.00   0.0  0
 UX9  CONST_44  H14   C14  C13  C9    180.00   0.0  0
 UX9  CONST_45  H24   C24  C23  C22   180.00   0.0  0
 UX9  CONST_46  H26   C26  C27  C22   180.00   0.0  0
 UX9  CONST_47  H27   C27  C22  C23   180.00   0.0  0
 UX9  CONST_48  H25   C25  C24  C23   180.00   0.0  0
 UX9  CONST_49  H23   C23  C24  C25   180.00   0.0  0
 UX9  CONST_50  H30   C30  C29  C28     0.00   0.0  0
 UX9  CONST_51  H34   C34  C29  C28     0.00   0.0  0
 UX9  CONST_52  H51   C51  C50  C28   180.00   0.0  0
 UX9  CONST_53  H53   C53  C54  C28   180.00   0.0  0
 UX9  CONST_54  H50   C50  C28  C29     0.00   0.0  0
 UX9  CONST_55  H54   C54  C28  C29     0.00   0.0  0
 UX9  CONST_56  H31   C31  C30  C29   180.00   0.0  0
 UX9  CONST_57  H33   C33  C34  C29   180.00   0.0  0
 UX9  CONST_58  C39   C38  N37  N36   180.00   0.0  0
 UX9  CONST_59  O49   C38  N37  N36     0.00   0.0  0
 UX9  CONST_60  HN37  N37  C38  C39     0.00   0.0  0
 UX9  Var_01    C4    C5   N6   C1    -14.88  30.0  1
 UX9  Var_02    C11   C10  C9   C8     17.60  30.0  1
 UX9  Var_03    C23   C22  C21  C3     81.03  30.0  2
 UX9  Var_04    N36   C35  C32  C31   106.61  30.0  2
 UX9  Var_05    N36   C19  C18  C3   -167.37  30.0  3
 UX9  Var_06    C32   C35  N36  C19   179.50  30.0  1
 UX9  Var_07    C35   N36  C19  C18  -164.23  30.0  3
 UX9  Var_08    C38   N37  N36  C19  -123.32  30.0  2
 UX9  Var_09    O42   C41  N40  C39   172.75  30.0  2
 UX9  Var_10    H46   C46  C45  C39    53.90  30.0  3
 UX9  Var_11    H47   C47  C45  C39    63.37  30.0  3
 UX9  Var_12    H48   C48  C45  C39    63.92  30.0  3
 UX9  Var_13    H43   C43  O42  C41  -179.38  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
 UX9  chir_01  C3   C4   C1   C21  negativ
 UX9  chir_02  C4   O17  C5   C3   positiv
 UX9  chir_03  C7   N6   C8   C11  negativ
 UX9  chir_04  C11  O12  C7   C10  negativ
 UX9  chir_05  C39  C38  N40  C45  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
 UX9  plan-1  N40   0.020
 UX9  plan-1  C41   0.020
 UX9  plan-1  O42   0.020
 UX9  plan-1  O44   0.020
 UX9  plan-2  C21   0.020
 UX9  plan-2  C22   0.020
 UX9  plan-2  C23   0.020
 UX9  plan-2  C24   0.020
 UX9  plan-2  C25   0.020
 UX9  plan-2  C26   0.020
 UX9  plan-2  C27   0.020
 UX9  plan-2  H23   0.020
 UX9  plan-2  H24   0.020
 UX9  plan-2  H25   0.020
 UX9  plan-2  H26   0.020
 UX9  plan-2  H27   0.020
 UX9  plan-3  C7    0.020
 UX9  plan-3  C8    0.020
 UX9  plan-3  C9    0.020
 UX9  plan-3  C10   0.020
 UX9  plan-3  C13   0.020
 UX9  plan-3  C14   0.020
 UX9  plan-3  C15   0.020
 UX9  plan-3  C16   0.020
 UX9  plan-3  H13   0.020
 UX9  plan-3  H14   0.020
 UX9  plan-3  H15   0.020
 UX9  plan-3  H16   0.020
 UX9  plan-4  C28   0.020
 UX9  plan-4  C29   0.020
 UX9  plan-4  C50   0.020
 UX9  plan-4  C51   0.020
 UX9  plan-4  N52   0.020
 UX9  plan-4  C53   0.020
 UX9  plan-4  C54   0.020
 UX9  plan-4  H50   0.020
 UX9  plan-4  H51   0.020
 UX9  plan-4  H53   0.020
 UX9  plan-4  H54   0.020
 UX9  plan-5  C28   0.020
 UX9  plan-5  C29   0.020
 UX9  plan-5  C30   0.020
 UX9  plan-5  C31   0.020
 UX9  plan-5  C32   0.020
 UX9  plan-5  C33   0.020
 UX9  plan-5  C34   0.020
 UX9  plan-5  C35   0.020
 UX9  plan-5  H30   0.020
 UX9  plan-5  H31   0.020
 UX9  plan-5  H33   0.020
 UX9  plan-5  H34   0.020
 UX9  plan-6  N36   0.020
 UX9  plan-6  N37   0.020
 UX9  plan-6  C38   0.020
 UX9  plan-6  C39   0.020
 UX9  plan-6  O49   0.020
 UX9  plan-6  HN37  0.020
 UX9  plan-7  C1    0.020
 UX9  plan-7  O2    0.020
 UX9  plan-7  C3    0.020
 UX9  plan-7  C5    0.020
 UX9  plan-7  N6    0.020
 UX9  plan-7  C7    0.020

