# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 03:07:26 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3O[S](O)(=O)=O)[C@@H]2O)c(F)c1F
#
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
 A6J  A6J  '3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside'  ligand  82  55  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_A6J
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
 A6J  F1   F  F      0  -0.289   10.5551  -0.1238  -1.5378
 A6J  C1   C  CR6    0   0.367    9.6664  -0.5415  -0.6415
 A6J  C2   C  CR6    0   0.465    8.5033   0.1750  -0.4375
 A6J  F2   F  F      0  -0.286    8.2908   1.2842  -1.1435
 A6J  C3   C  CR6    0   0.054    9.9167  -1.7035   0.0777
 A6J  O1   O  O2     0  -0.477   11.0211  -2.4321  -0.1547
 A6J  C4   C  CH3    0  -0.418   12.1486  -2.0972   0.6607
 A6J  C5   C  CR6    0   0.365    8.9750  -2.1102   1.0159
 A6J  F3   F  F      0  -0.290    9.1889  -3.2204   1.7159
 A6J  C6   C  CR6    0   0.446    7.8200  -1.3806   1.2163
 A6J  F4   F  F      0  -0.285    6.9292  -1.8027   2.1103
 A6J  C7   C  CR6    0  -0.523    7.5631  -0.2340   0.4889
 A6J  C8   C  C      0   0.536    6.3162   0.5738   0.7410
 A6J  O2   O  O      0  -0.454    6.2113   1.2615   1.7380
 A6J  N1   N  NH1    0  -0.606    5.4085   0.4509  -0.2311
 A6J  C9   C  CH1    0  -0.135    4.1330   1.1236  -0.2609
 A6J  C10  C  CH1    0   0.013    3.9137   1.7560  -1.6361
 A6J  O3   O  OH1    0  -0.673    4.0769   0.7478  -2.6086
 A6J  C11  C  CH1    0   0.004    2.5178   2.3732  -1.6807
 A6J  C12  C  CH2    0  -0.167    2.1969   2.9856  -3.0256
 A6J  O4   O  OH1    0  -0.661    0.9769   3.6780  -2.9265
 A6J  O5   O  O2     0  -0.469    1.5483   1.3847  -1.3953
 A6J  C13  C  CH1    0   0.057    2.9995   0.1647   0.1118
 A6J  O6   O  OH1    0  -0.647    3.1920  -0.2082   1.4472
 A6J  C14  C  CH1    0  -0.134    1.6625   0.8899  -0.0920
 A6J  S1   S  S2     0   0.036    0.3197  -0.2897   0.1859
 A6J  C15  C  CH1    0  -0.126   -1.0448   0.8911   0.3079
 A6J  C16  C  CH1    0   0.014   -2.3834   0.1567   0.3440
 A6J  O7   O  OC2    0  -0.614   -2.5424  -0.6109  -0.8328
 A6J  S2   S  S      0   1.585   -2.8925  -2.2162  -0.6464
 A6J  O8   O  OS     0  -0.714   -1.7866  -2.7730   0.1293
 A6J  O9   O  OS    -1  -0.730   -4.1745  -2.2427   0.0784
 A6J  O10  O  OS     0  -0.712   -2.9626  -2.6445  -2.0355
 A6J  O11  O  O2     0  -0.469   -0.8970   1.6437   1.4763
 A6J  C17  C  CH1    0   0.003   -1.8523   2.6881   1.5665
 A6J  C18  C  CH2    0  -0.165   -1.5084   3.5431   2.7640
 A6J  O12  O  OH1    0  -0.663   -0.2696   4.1684   2.5344
 A6J  C19  C  CH1    0   0.000   -3.2639   2.1064   1.6498
 A6J  O13  O  OH1    0  -0.670   -3.4477   1.3334   2.8105
 A6J  C20  C  CH1    0  -0.089   -3.4882   1.2132   0.4242
 A6J  N2   N  NH1    0  -0.639   -4.7770   0.5623   0.4322
 A6J  C21  C  C      0   0.535   -5.9061   1.1956   0.1226
 A6J  O14  O  O      0  -0.463   -6.0164   2.3934  -0.0740
 A6J  C22  C  CR6    0  -0.519   -7.1006   0.2834   0.0245
 A6J  C23  C  CR6    0   0.442   -8.1037   0.3286   0.9742
 A6J  F5   F  F      0  -0.285   -7.9770   1.1375   2.0237
 A6J  C24  C  CR6    0   0.365   -9.2261  -0.4679   0.8672
 A6J  F6   F  F      0  -0.291  -10.1683  -0.4182   1.8048
 A6J  C25  C  CR6    0   0.466   -7.2542  -0.5763  -1.0472
 A6J  F7   F  F      0  -0.283   -6.3180  -0.6275  -1.9911
 A6J  C26  C  CR6    0   0.363   -8.3792  -1.3683  -1.1719
 A6J  F8   F  F      0  -0.290   -8.5088  -2.1764  -2.2201
 A6J  C27  C  CR6    0   0.052   -9.3817  -1.3316  -0.2110
 A6J  O15  O  O2     0  -0.476  -10.4577  -2.1308  -0.3088
 A6J  C28  C  CH3    0  -0.418  -11.5802  -1.5409  -0.9727
 A6J  H1   H  HCH3   0   0.238   11.9417  -2.2689   1.7184
 A6J  H2   H  HCH3   0   0.255   12.9609  -2.7474   0.3470
 A6J  H3   H  HCH3   0   0.238   12.4488  -1.0576   0.5180
 A6J  H4   H  HNH1   0   0.411    5.6011  -0.1825  -0.9933
 A6J  H5   H  HCH1   0   0.283    4.1541   1.9298   0.4775
 A6J  H6   H  HCH1   0   0.257    4.6553   2.5538  -1.7606
 A6J  H7   H  HOH1   0   0.466    4.4645   1.1289  -3.4013
 A6J  H8   H  HCH1   0   0.224    2.4815   3.1725  -0.9217
 A6J  H9   H  HCH2   0   0.206    3.0255   3.6550  -3.2929
 A6J  H10  H  HCH2   0   0.202    2.1557   2.1988  -3.7887
 A6J  H11  H  HOH1   0   0.455    0.7937   4.0749  -3.7826
 A6J  H12  H  HCH1   0   0.233    3.0301  -0.7033  -0.5636
 A6J  H13  H  HOH1   0   0.453    2.5847  -0.9227   1.6649
 A6J  H14  H  HCH1   0   0.261    1.5780   1.7012   0.6465
 A6J  H15  H  HCH1   0   0.265   -1.0022   1.5390  -0.5804
 A6J  H16  H  HCH1   0   0.270   -2.4022  -0.4693   1.2445
 A6J  H17  H  HCH1   0   0.228   -1.8063   3.3148   0.6612
 A6J  H18  H  HCH2   0   0.203   -2.3164   4.2758   2.8934
 A6J  H19  H  HCH2   0   0.205   -1.4901   2.9205   3.6667
 A6J  H20  H  HOH1   0   0.455   -0.0614   4.7015   3.3067
 A6J  H21  H  HCH1   0   0.258   -3.9770   2.9371   1.6064
 A6J  H22  H  HOH1   0   0.462   -3.9444   1.8440   3.4540
 A6J  H23  H  HCH1   0   0.274   -3.4175   1.8478  -0.4673
 A6J  H24  H  HNH1   0   0.429   -4.7961  -0.4505   0.5177
 A6J  H25  H  HCH3   0   0.237  -11.3401  -1.2831  -2.0057
 A6J  H26  H  HCH3   0   0.256  -12.3717  -2.2852  -0.9669
 A6J  H27  H  HCH3   0   0.237  -11.9274  -0.6473  -0.4518

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
 A6J  O4   C12  single    1.406  0.020  1.406
 A6J  C12  C11  single    1.512  0.020  1.512
 A6J  O10  S2   deloc     1.455  0.020  1.455
 A6J  F5   C23  single    1.331  0.020  1.331
 A6J  O14  C21  double    1.219  0.020  1.219
 A6J  C11  O5   single    1.414  0.020  1.414
 A6J  C11  C10  single    1.527  0.020  1.527
 A6J  O7   S2   single    1.654  0.020  1.654
 A6J  O7   C16  single    1.414  0.020  1.414
 A6J  O5   C14  single    1.399  0.020  1.399
 A6J  S2   O8   deloc     1.461  0.020  1.461
 A6J  S2   O9   deloc     1.473  0.020  1.473
 A6J  F6   C24  single    1.330  0.020  1.330
 A6J  C23  C24  aromatic  1.380  0.020  1.380
 A6J  C23  C22  aromatic  1.382  0.020  1.382
 A6J  C21  N2   single    1.331  0.020  1.331
 A6J  C21  C22  single    1.506  0.020  1.506
 A6J  C15  C16  single    1.527  0.020  1.527
 A6J  C15  S1   single    1.809  0.020  1.809
 A6J  C15  O11  single    1.398  0.020  1.398
 A6J  C10  O3   single    1.410  0.020  1.410
 A6J  C10  C9   single    1.529  0.020  1.529
 A6J  C20  C16  single    1.531  0.020  1.531
 A6J  C20  N2   single    1.444  0.020  1.444
 A6J  C20  C19  single    1.533  0.020  1.533
 A6J  C14  S1   single    1.809  0.020  1.809
 A6J  C14  C13  single    1.535  0.020  1.535
 A6J  C17  O11  single    1.418  0.020  1.418
 A6J  C17  C19  single    1.529  0.020  1.529
 A6J  C17  C18  single    1.511  0.020  1.511
 A6J  C24  C27  aromatic  1.390  0.020  1.390
 A6J  C22  C25  aromatic  1.382  0.020  1.382
 A6J  C19  O13  single    1.407  0.020  1.407
 A6J  O12  C18  single    1.407  0.020  1.407
 A6J  C9   C13  single    1.531  0.020  1.531
 A6J  C9   N1   single    1.442  0.020  1.442
 A6J  C13  O6   single    1.400  0.020  1.400
 A6J  C27  O15  single    1.344  0.020  1.344
 A6J  C27  C26  aromatic  1.389  0.020  1.389
 A6J  C25  C26  aromatic  1.381  0.020  1.381
 A6J  C25  F7   single    1.330  0.020  1.330
 A6J  O15  C28  single    1.431  0.020  1.431
 A6J  N1   C8   single    1.336  0.020  1.336
 A6J  O2   C8   double    1.216  0.020  1.216
 A6J  C26  F8   single    1.330  0.020  1.330
 A6J  C8   C7   single    1.507  0.020  1.507
 A6J  F4   C6   single    1.331  0.020  1.331
 A6J  C7   C6   aromatic  1.382  0.020  1.382
 A6J  C7   C2   aromatic  1.382  0.020  1.382
 A6J  C6   C5   aromatic  1.381  0.020  1.381
 A6J  F2   C2   single    1.332  0.020  1.332
 A6J  C2   C1   aromatic  1.381  0.020  1.381
 A6J  C5   F3   single    1.330  0.020  1.330
 A6J  C5   C3   aromatic  1.390  0.020  1.390
 A6J  C1   C3   aromatic  1.389  0.020  1.389
 A6J  C1   F1   single    1.329  0.020  1.329
 A6J  C3   O1   single    1.343  0.020  1.343
 A6J  O1   C4   single    1.431  0.020  1.431
 A6J  C4   H1   single    0.970  0.020  1.090
 A6J  C4   H2   single    0.970  0.020  1.090
 A6J  C4   H3   single    0.970  0.020  1.090
 A6J  N1   H4   single    0.860  0.020  1.020
 A6J  C9   H5   single    0.970  0.020  1.090
 A6J  C10  H6   single    0.970  0.020  1.090
 A6J  O3   H7   single    0.850  0.020  0.980
 A6J  C11  H8   single    0.970  0.020  1.090
 A6J  C12  H9   single    0.970  0.020  1.090
 A6J  C12  H10  single    0.970  0.020  1.090
 A6J  O4   H11  single    0.850  0.020  0.980
 A6J  C13  H12  single    0.970  0.020  1.090
 A6J  O6   H13  single    0.850  0.020  0.980
 A6J  C14  H14  single    0.970  0.020  1.090
 A6J  C15  H15  single    0.970  0.020  1.090
 A6J  C16  H16  single    0.970  0.020  1.090
 A6J  C17  H17  single    0.970  0.020  1.090
 A6J  C18  H18  single    0.970  0.020  1.090
 A6J  C18  H19  single    0.970  0.020  1.090
 A6J  O12  H20  single    0.850  0.020  0.980
 A6J  C19  H21  single    0.970  0.020  1.090
 A6J  O13  H22  single    0.850  0.020  0.980
 A6J  C20  H23  single    0.970  0.020  1.090
 A6J  N2   H24  single    0.860  0.020  1.020
 A6J  C28  H25  single    0.970  0.020  1.090
 A6J  C28  H26  single    0.970  0.020  1.090
 A6J  C28  H27  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
 A6J  C3   C1   C2   120.61  3.000
 A6J  C3   C1   F1   119.43  3.000
 A6J  C2   C1   F1   119.96  3.000
 A6J  C7   C2   F2   119.56  3.000
 A6J  F2   C2   C1   119.21  3.000
 A6J  C7   C2   C1   121.23  3.000
 A6J  C5   C3   O1   121.00  3.000
 A6J  O1   C3   C1   120.81  3.000
 A6J  C5   C3   C1   118.17  3.000
 A6J  C4   O1   C3   114.97  3.000
 A6J  H3   C4   H2   109.06  3.000
 A6J  H3   C4   H1   109.18  3.000
 A6J  H2   C4   H1   109.11  3.000
 A6J  H3   C4   O1   111.42  3.000
 A6J  H2   C4   O1   106.53  3.000
 A6J  H1   C4   O1   111.47  3.000
 A6J  C6   C5   F3   119.96  3.000
 A6J  F3   C5   C3   119.38  3.000
 A6J  C6   C5   C3   120.67  3.000
 A6J  C7   C6   F4   119.50  3.000
 A6J  C7   C6   C5   121.17  3.000
 A6J  F4   C6   C5   119.33  3.000
 A6J  C8   C7   C6   120.70  3.000
 A6J  C6   C7   C2   118.16  3.000
 A6J  C8   C7   C2   121.10  3.000
 A6J  N1   C8   O2   126.18  3.000
 A6J  O2   C8   C7   120.79  3.000
 A6J  N1   C8   C7   113.03  3.000
 A6J  H4   N1   C9   116.47  3.000
 A6J  H4   N1   C8   118.53  3.000
 A6J  C9   N1   C8   124.97  3.000
 A6J  H5   C9   C13  108.17  3.000
 A6J  H5   C9   C10  107.77  3.000
 A6J  C13  C9   C10  111.82  3.000
 A6J  H5   C9   N1   108.23  3.000
 A6J  C13  C9   N1   110.95  3.000
 A6J  C10  C9   N1   109.77  3.000
 A6J  H6   C10  C11  108.72  3.000
 A6J  H6   C10  O3   111.32  3.000
 A6J  C11  C10  O3   112.00  3.000
 A6J  H6   C10  C9   107.82  3.000
 A6J  O3   C10  C9   107.93  3.000
 A6J  C11  C10  C9   108.93  3.000
 A6J  H7   O3   C10  109.39  3.000
 A6J  H8   C11  O5   110.20  3.000
 A6J  H8   C11  C12  108.15  3.000
 A6J  O5   C11  C12  108.49  3.000
 A6J  H8   C11  C10  107.64  3.000
 A6J  O5   C11  C10  109.78  3.000
 A6J  C12  C11  C10  112.56  3.000
 A6J  H10  C12  H9   107.23  3.000
 A6J  H10  C12  O4   111.69  3.000
 A6J  H9   C12  O4   111.82  3.000
 A6J  H10  C12  C11  109.65  3.000
 A6J  H9   C12  C11  107.65  3.000
 A6J  O4   C12  C11  108.71  3.000
 A6J  H11  O4   C12  107.81  3.000
 A6J  C14  O5   C11  112.30  3.000
 A6J  H12  C13  C14  108.39  3.000
 A6J  H12  C13  O6   111.82  3.000
 A6J  C14  C13  O6   111.87  3.000
 A6J  H12  C13  C9   108.91  3.000
 A6J  O6   C13  C9   107.30  3.000
 A6J  C14  C13  C9   108.47  3.000
 A6J  H13  O6   C13  109.07  3.000
 A6J  H14  C14  S1   108.70  3.000
 A6J  H14  C14  C13  109.04  3.000
 A6J  S1   C14  C13  108.55  3.000
 A6J  H14  C14  O5   111.00  3.000
 A6J  C13  C14  O5   111.22  3.000
 A6J  S1   C14  O5   108.26  3.000
 A6J  C15  S1   C14   98.32  3.000
 A6J  H15  C15  O11  110.72  3.000
 A6J  H15  C15  C16  109.64  3.000
 A6J  O11  C15  C16  109.38  3.000
 A6J  H15  C15  S1   107.50  3.000
 A6J  O11  C15  S1   109.16  3.000
 A6J  C16  C15  S1   110.42  3.000
 A6J  H16  C16  C20  109.78  3.000
 A6J  H16  C16  O7   111.81  3.000
 A6J  C20  C16  O7   109.70  3.000
 A6J  H16  C16  C15  107.99  3.000
 A6J  C20  C16  C15  107.57  3.000
 A6J  O7   C16  C15  109.88  3.000
 A6J  S2   O7   C16  117.20  3.000
 A6J  O10  S2   O9   114.99  3.000
 A6J  O9   S2   O8   113.00  3.000
 A6J  O10  S2   O8   115.54  3.000
 A6J  O9   S2   O7   104.91  3.000
 A6J  O8   S2   O7   105.64  3.000
 A6J  O10  S2   O7   100.85  3.000
 A6J  C17  O11  C15  112.24  3.000
 A6J  H17  C17  C19  107.43  3.000
 A6J  H17  C17  C18  108.65  3.000
 A6J  C19  C17  C18  112.47  3.000
 A6J  H17  C17  O11  109.78  3.000
 A6J  C18  C17  O11  108.29  3.000
 A6J  C19  C17  O11  110.19  3.000
 A6J  H19  C18  H18  107.10  3.000
 A6J  H19  C18  O12  111.84  3.000
 A6J  H18  C18  O12  111.75  3.000
 A6J  H19  C18  C17  109.56  3.000
 A6J  H18  C18  C17  107.66  3.000
 A6J  O12  C18  C17  108.82  3.000
 A6J  H20  O12  C18  107.83  3.000
 A6J  H21  C19  C20  108.35  3.000
 A6J  H21  C19  O13  111.37  3.000
 A6J  C20  C19  O13  108.68  3.000
 A6J  H21  C19  C17  108.07  3.000
 A6J  O13  C19  C17  112.00  3.000
 A6J  C20  C19  C17  108.25  3.000
 A6J  H22  O13  C19  109.17  3.000
 A6J  H23  C20  N2   108.84  3.000
 A6J  H23  C20  C19  107.66  3.000
 A6J  N2   C20  C19  112.88  3.000
 A6J  H23  C20  C16  108.08  3.000
 A6J  C19  C20  C16  109.78  3.000
 A6J  N2   C20  C16  109.48  3.000
 A6J  H24  N2   C21  118.53  3.000
 A6J  H24  N2   C20  117.80  3.000
 A6J  C21  N2   C20  122.78  3.000
 A6J  C22  C21  O14  120.86  3.000
 A6J  C22  C21  N2   113.56  3.000
 A6J  O14  C21  N2   125.58  3.000
 A6J  C25  C22  C23  118.19  3.000
 A6J  C25  C22  C21  121.02  3.000
 A6J  C23  C22  C21  120.73  3.000
 A6J  C24  C23  F5   119.28  3.000
 A6J  C24  C23  C22  121.20  3.000
 A6J  F5   C23  C22  119.51  3.000
 A6J  C27  C24  F6   119.38  3.000
 A6J  C27  C24  C23  120.64  3.000
 A6J  F6   C24  C23  119.98  3.000
 A6J  C26  C25  F7   119.14  3.000
 A6J  F7   C25  C22  119.72  3.000
 A6J  C26  C25  C22  121.13  3.000
 A6J  C27  C26  F8   119.40  3.000
 A6J  F8   C26  C25  119.92  3.000
 A6J  C27  C26  C25  120.68  3.000
 A6J  O15  C27  C26  120.79  3.000
 A6J  C26  C27  C24  118.17  3.000
 A6J  O15  C27  C24  121.03  3.000
 A6J  C28  O15  C27  114.62  3.000
 A6J  H27  C28  H26  109.06  3.000
 A6J  H27  C28  H25  109.17  3.000
 A6J  H26  C28  H25  109.10  3.000
 A6J  H27  C28  O15  111.45  3.000
 A6J  H26  C28  O15  106.65  3.000
 A6J  H25  C28  O15  111.34  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
 A6J  CONST_01  C6   C7   C2   C1      0.00   0.0  0
 A6J  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 A6J  CONST_03  C5   C6   C7   C2      0.00   0.0  0
 A6J  CONST_04  C5   C3   C1   C2      0.00   0.0  0
 A6J  CONST_05  C7   C6   C5   C3      0.00   0.0  0
 A6J  CONST_06  C7   C2   C1   C3      0.00   0.0  0
 A6J  CONST_07  C27  C24  C23  C22     0.00   0.0  0
 A6J  CONST_08  C27  C26  C25  C22     0.00   0.0  0
 A6J  CONST_09  C26  C27  C24  C23     0.00   0.0  0
 A6J  CONST_10  C26  C25  C22  C23     0.00   0.0  0
 A6J  CONST_11  C25  C22  C23  C24     0.00   0.0  0
 A6J  CONST_12  C25  C26  C27  C24     0.00   0.0  0
 A6J  CONST_13  C7   C2   C1   F1    180.00   0.0  0
 A6J  CONST_14  C5   C3   C1   F1    180.00   0.0  0
 A6J  CONST_15  C8   C7   C2   C1    180.00   0.0  0
 A6J  CONST_16  F3   C5   C3   C1    180.00   0.0  0
 A6J  CONST_17  F4   C6   C7   C2    180.00   0.0  0
 A6J  CONST_18  O1   C3   C1   C2    180.00   0.0  0
 A6J  CONST_19  C6   C7   C2   F2    180.00   0.0  0
 A6J  CONST_20  C3   C1   C2   F2    180.00   0.0  0
 A6J  CONST_21  F4   C6   C5   C3    180.00   0.0  0
 A6J  CONST_22  C6   C5   C3   O1    180.00   0.0  0
 A6J  CONST_23  C8   C7   C6   C5    180.00   0.0  0
 A6J  CONST_24  C7   C6   C5   F3    180.00   0.0  0
 A6J  CONST_25  C24  C23  C22  C21   180.00   0.0  0
 A6J  CONST_26  C26  C25  C22  C21   180.00   0.0  0
 A6J  CONST_27  F6   C24  C23  C22   180.00   0.0  0
 A6J  CONST_28  F8   C26  C25  C22   180.00   0.0  0
 A6J  CONST_29  O15  C27  C24  C23   180.00   0.0  0
 A6J  CONST_30  F7   C25  C22  C23   180.00   0.0  0
 A6J  CONST_31  C27  C24  C23  F5    180.00   0.0  0
 A6J  CONST_32  C25  C22  C23  F5    180.00   0.0  0
 A6J  CONST_33  F8   C26  C27  C24   180.00   0.0  0
 A6J  CONST_34  C26  C27  C24  F6    180.00   0.0  0
 A6J  CONST_35  O15  C27  C26  C25   180.00   0.0  0
 A6J  CONST_36  C27  C26  C25  F7    180.00   0.0  0
 A6J  CONST_37  C9   N1   C8   C7    180.00   0.0  0
 A6J  CONST_38  C22  C21  N2   C20   180.00   0.0  0
 A6J  CONST_39  C9   N1   C8   O2      0.00   0.0  0
 A6J  CONST_40  O14  C21  N2   C20     0.00   0.0  0
 A6J  CONST_41  H4   N1   C8   C7      0.00   0.0  0
 A6J  CONST_42  H24  N2   C21  C22     0.00   0.0  0
 A6J  Var_01    N1   C8   C7   C2     75.27  30.0  2
 A6J  Var_02    C5   C3   O1   C4    -90.02  30.0  2
 A6J  Var_03    C23  C22  C21  N2    109.82  30.0  2
 A6J  Var_04    O10  S2   O7   C16  -179.46  30.0  3
 A6J  Var_05    H1   C4   O1   C3     62.25  30.0  3
 A6J  Var_06    H25  C28  O15  C27    61.86  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
 A6J  chir_01  C9   C10  C13  N1   negativ
 A6J  chir_02  C10  O3   C11  C9   negativ
 A6J  chir_03  C11  O5   C10  C12  negativ
 A6J  chir_04  C13  O6   C9   C14  positiv
 A6J  chir_05  C14  S1   O5   C13  positiv
 A6J  chir_06  C15  S1   O11  C16  positiv
 A6J  chir_07  C16  O7   C20  C15  positiv
 A6J  chir_08  C17  O11  C19  C18  negativ
 A6J  chir_09  C19  O13  C17  C20  negativ
 A6J  chir_10  C20  N2   C16  C19  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
 A6J  plan-1  F1   0.020
 A6J  plan-1  C1   0.020
 A6J  plan-1  C2   0.020
 A6J  plan-1  F2   0.020
 A6J  plan-1  C3   0.020
 A6J  plan-1  O1   0.020
 A6J  plan-1  C5   0.020
 A6J  plan-1  F3   0.020
 A6J  plan-1  C6   0.020
 A6J  plan-1  F4   0.020
 A6J  plan-1  C7   0.020
 A6J  plan-1  C8   0.020
 A6J  plan-2  C7   0.020
 A6J  plan-2  C8   0.020
 A6J  plan-2  O2   0.020
 A6J  plan-2  N1   0.020
 A6J  plan-2  C9   0.020
 A6J  plan-2  H4   0.020
 A6J  plan-3  C21  0.020
 A6J  plan-3  C22  0.020
 A6J  plan-3  C23  0.020
 A6J  plan-3  F5   0.020
 A6J  plan-3  C24  0.020
 A6J  plan-3  F6   0.020
 A6J  plan-3  C25  0.020
 A6J  plan-3  F7   0.020
 A6J  plan-3  C26  0.020
 A6J  plan-3  F8   0.020
 A6J  plan-3  C27  0.020
 A6J  plan-3  O15  0.020
 A6J  plan-4  C20  0.020
 A6J  plan-4  N2   0.020
 A6J  plan-4  C21  0.020
 A6J  plan-4  O14  0.020
 A6J  plan-4  C22  0.020
 A6J  plan-4  H24  0.020

