# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:43:22 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O
#
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
 J6D  J6D  6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide  ligand  75  45  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J6D
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
 J6D  C13  C  CR6   0  -0.056  -5.6239   1.0592  -0.7930
 J6D  C18  C  CR16  0  -0.263  -6.0979   0.7985  -2.0806
 J6D  C17  C  CR16  0  -0.399  -7.3529   1.2316  -2.4726
 J6D  C16  C  CR6   0   0.534  -8.1297   1.9227  -1.5621
 J6D  C15  C  CR16  0  -0.394  -7.6974   2.1876  -0.2763
 J6D  C20  C  CR6   0   0.101   1.1275  -1.1385   1.3564
 J6D  C21  C  CR16  0  -0.294   1.5581  -2.1467   2.2163
 J6D  C22  C  CR16  0  -0.228   2.8457  -2.1279   2.7296
 J6D  C23  C  CR16  0  -0.305   3.7276  -1.1148   2.3840
 J6D  C24  C  CR6   0  -0.023   3.3108  -0.0975   1.5299
 J6D  C34  C  CR16  0  -0.028   5.9900   1.3235  -2.8026
 J6D  O1   O  O     0  -0.457  -3.9469  -0.6273  -0.8662
 J6D  C2   C  CR5   0   0.436  -4.3003   0.5944  -0.3952
 J6D  C3   C  CR5   0  -0.177  -3.3139   1.1221   0.3838
 J6D  C4   C  CR56  0   0.148  -2.2692   0.1332   0.4209
 J6D  C5   C  CR56  0   0.360  -2.7185  -0.9092  -0.3828
 J6D  C6   C  CR16  0  -0.428  -1.0086   0.0377   1.0031
 J6D  C7   C  CR6   0   0.056  -0.2389  -1.0990   0.7852
 J6D  C8   C  CR6   0   0.263  -0.7403  -2.1433  -0.0223
 J6D  C9   C  CR16  0  -0.358  -1.9849  -2.0494  -0.6301
 J6D  C10  C  C     0   0.430  -3.2339   2.4287   1.0755
 J6D  O11  O  O     0  -0.484  -2.6759   2.5212   2.1619
 J6D  N12  N  NH1   0  -0.625  -3.7704   3.4769   0.4399
 J6D  C14  C  CR16  0  -0.273  -6.4411   1.7480   0.1047
 J6D  F19  F  F     0  -0.306  -9.3442   2.3428  -1.9358
 J6D  C25  C  CR16  0  -0.312   2.0102  -0.1124   1.0368
 J6D  C26  C  C     0   0.545   4.1936   1.0400   1.1329
 J6D  N27  N  NH1   0  -0.681   5.5224   0.8065   1.1886
 J6D  O28  O  O     0  -0.473   3.7304   2.1162   0.7919
 J6D  C29  C  CT    0   0.081   6.4526   1.7896   0.7586
 J6D  C30  C  CR6   0   0.412   6.5540   1.9860  -0.7154
 J6D  C31  C  CH2   0  -0.480   7.7158   1.9180   1.5746
 J6D  C32  C  CH2   0  -0.453   6.6726   2.9718   1.6627
 J6D  N33  N  N     0  -0.408   5.8844   1.1447  -1.4918
 J6D  C35  C  CR16  0  -0.355   6.7604   2.3316  -3.3537
 J6D  C36  C  CR16  0  -0.020   7.4244   3.1480  -2.4530
 J6D  N37  N  N     0  -0.429   7.3250   2.9805  -1.1430
 J6D  N38  N  N     0  -0.682   0.0739  -3.2821  -0.2783
 J6D  S39  S  S     0   1.328  -0.2925  -4.6957   0.5036
 J6D  O40  O  OS    0  -0.658   0.9341  -5.4680   0.6201
 J6D  O41  O  OS    0  -0.657  -1.0198  -4.3319   1.7112
 J6D  C42  C  CH3   0  -0.796  -1.3967  -5.6032  -0.5560
 J6D  C43  C  CH3   0  -0.517  -3.7922   4.8000   1.0180
 J6D  C44  C  CH2   0  -0.315   0.7472  -3.3653  -1.5830
 J6D  C45  C  CH3   0  -0.655   1.8237  -2.3091  -1.7393
 J6D  H52  H  HCR6  0   0.277  -5.4847   0.2651  -2.7944
 J6D  H51  H  HCR6  0   0.290  -7.7178   1.0364  -3.4720
 J6D  H50  H  HCR6  0   0.291  -8.3329   2.7174   0.4206
 J6D  H53  H  HCR6  0   0.254   0.8792  -2.9308   2.5181
 J6D  H54  H  HCR6  0   0.264   3.1620  -2.9067   3.4106
 J6D  H55  H  HCR6  0   0.261   4.7223  -1.1144   2.8115
 J6D  H46  H  HCR6  0   0.262  -0.6280   0.8337   1.6283
 J6D  H47  H  HCR6  0   0.282  -2.3598  -2.8291  -1.2802
 J6D  H48  H  HNH1  0   0.410  -4.1244   3.3616  -0.4949
 J6D  H49  H  HCR6  0   0.278  -6.1119   1.9260   1.1193
 J6D  H56  H  HCR6  0   0.258   1.6886   0.6780   0.3703
 J6D  H57  H  HNH1  0   0.405   5.8487  -0.1453   1.2459
 J6D  H59  H  HCH2  0   0.272   7.8267   1.2293   2.4026
 J6D  H58  H  HCH2  0   0.267   8.6273   2.1354   1.0341
 J6D  H61  H  HCH2  0   0.265   6.8616   3.9258   1.1901
 J6D  H60  H  HCH2  0   0.270   6.0595   3.0120   2.5530
 J6D  H63  H  HCR6  0   0.283   6.8413   2.4732  -4.4211
 J6D  H64  H  HCR6  0   0.277   8.0537   3.9618  -2.7957
 J6D  H65  H  HCH3  0   0.315  -1.6274  -6.5446  -0.0599
 J6D  H67  H  HCH3  0   0.289  -2.3119  -5.0364  -0.7072
 J6D  H66  H  HCH3  0   0.293  -0.9154  -5.8043  -1.5103
 J6D  H69  H  HCH3  0   0.253  -4.3391   5.4558   0.3473
 J6D  H70  H  HCH3  0   0.242  -4.2939   4.8007   1.9854
 J6D  H68  H  HCH3  0   0.241  -2.7871   5.2022   1.1518
 J6D  H72  H  HCH2  0   0.259   1.2033  -4.3508  -1.6723
 J6D  H71  H  HCH2  0   0.248   0.0092  -3.2786  -2.3861
 J6D  H74  H  HCH3  0   0.246   2.3004  -2.4248  -2.7126
 J6D  H73  H  HCH3  0   0.233   1.4140  -1.3002  -1.6910
 J6D  H75  H  HCH3  0   0.238   2.5846  -2.4089  -0.9668
 J6D  H62  H  HCR6  0   0.276   5.4394   0.6347  -3.4336

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
 J6D  C42  S39  single    1.779  0.020  1.779
 J6D  C36  C35  aromatic  1.385  0.020  1.385
 J6D  C36  N37  aromatic  1.324  0.020  1.324
 J6D  C35  C34  aromatic  1.383  0.020  1.383
 J6D  N37  C30  aromatic  1.329  0.020  1.329
 J6D  C31  C29  single    1.509  0.020  1.509
 J6D  C31  C32  single    1.485  0.020  1.485
 J6D  C34  N33  aromatic  1.327  0.020  1.327
 J6D  O41  S39  double    1.456  0.020  1.456
 J6D  C30  N33  aromatic  1.326  0.020  1.326
 J6D  C30  C29  single    1.490  0.020  1.490
 J6D  S39  O40  double    1.454  0.020  1.454
 J6D  S39  N38  single    1.656  0.020  1.656
 J6D  C29  C32  single    1.504  0.020  1.504
 J6D  C29  N27  single    1.420  0.020  1.420
 J6D  C44  N38  single    1.471  0.020  1.471
 J6D  C44  C45  single    1.516  0.020  1.516
 J6D  N38  C8   single    1.423  0.020  1.423
 J6D  N27  C26  single    1.350  0.020  1.350
 J6D  C9   C8   aromatic  1.388  0.020  1.388
 J6D  C9   C5   aromatic  1.378  0.020  1.378
 J6D  C8   C7   aromatic  1.412  0.020  1.412
 J6D  C26  O28  double    1.220  0.020  1.220
 J6D  C26  C24  single    1.494  0.020  1.494
 J6D  C25  C24  aromatic  1.391  0.020  1.391
 J6D  C25  C20  aromatic  1.391  0.020  1.391
 J6D  C5   O1   aromatic  1.350  0.020  1.350
 J6D  C5   C4   aromatic  1.391  0.020  1.391
 J6D  O1   C2   aromatic  1.356  0.020  1.356
 J6D  C24  C23  aromatic  1.392  0.020  1.392
 J6D  C7   C20  single    1.482  0.020  1.482
 J6D  C7   C6   aromatic  1.390  0.020  1.390
 J6D  C20  C21  aromatic  1.393  0.020  1.393
 J6D  C14  C15  aromatic  1.384  0.020  1.384
 J6D  C14  C13  aromatic  1.396  0.020  1.396
 J6D  C15  C16  aromatic  1.382  0.020  1.382
 J6D  C23  C22  aromatic  1.387  0.020  1.387
 J6D  C4   C6   aromatic  1.392  0.020  1.392
 J6D  C4   C3   aromatic  1.439  0.020  1.439
 J6D  C2   C13  single    1.458  0.020  1.458
 J6D  C2   C3   aromatic  1.363  0.020  1.363
 J6D  C21  C22  aromatic  1.386  0.020  1.386
 J6D  C13  C18  aromatic  1.397  0.020  1.397
 J6D  C16  F19  single    1.338  0.020  1.338
 J6D  C16  C17  aromatic  1.382  0.020  1.382
 J6D  C3   C10  single    1.481  0.020  1.481
 J6D  C18  C17  aromatic  1.384  0.020  1.384
 J6D  C10  O11  double    1.225  0.020  1.225
 J6D  C10  N12  single    1.338  0.020  1.338
 J6D  N12  C43  single    1.444  0.020  1.444
 J6D  C18  H52  single    0.930  0.020  1.080
 J6D  C17  H51  single    0.930  0.020  1.080
 J6D  C15  H50  single    0.930  0.020  1.080
 J6D  C21  H53  single    0.930  0.020  1.080
 J6D  C22  H54  single    0.930  0.020  1.080
 J6D  C23  H55  single    0.930  0.020  1.080
 J6D  C34  H62  single    0.930  0.020  1.080
 J6D  C6   H46  single    0.930  0.020  1.080
 J6D  C9   H47  single    0.930  0.020  1.080
 J6D  N12  H48  single    0.860  0.020  1.020
 J6D  C14  H49  single    0.930  0.020  1.080
 J6D  C25  H56  single    0.930  0.020  1.080
 J6D  N27  H57  single    0.860  0.020  1.020
 J6D  C31  H59  single    0.970  0.020  1.090
 J6D  C31  H58  single    0.970  0.020  1.090
 J6D  C32  H61  single    0.970  0.020  1.090
 J6D  C32  H60  single    0.970  0.020  1.090
 J6D  C35  H63  single    0.930  0.020  1.080
 J6D  C36  H64  single    0.930  0.020  1.080
 J6D  C42  H65  single    0.970  0.020  1.090
 J6D  C42  H67  single    0.970  0.020  1.090
 J6D  C42  H66  single    0.970  0.020  1.090
 J6D  C43  H69  single    0.970  0.020  1.090
 J6D  C43  H70  single    0.970  0.020  1.090
 J6D  C43  H68  single    0.970  0.020  1.090
 J6D  C44  H72  single    0.970  0.020  1.090
 J6D  C44  H71  single    0.970  0.020  1.090
 J6D  C45  H74  single    0.970  0.020  1.090
 J6D  C45  H73  single    0.970  0.020  1.090
 J6D  C45  H75  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
 J6D  C14  C13  C2   120.89  3.000
 J6D  C2   C13  C18  120.01  3.000
 J6D  C14  C13  C18  119.10  3.000
 J6D  H52  C18  C17  118.77  3.000
 J6D  H52  C18  C13  120.53  3.000
 J6D  C17  C18  C13  120.69  3.000
 J6D  H51  C17  C16  120.62  3.000
 J6D  H51  C17  C18  120.73  3.000
 J6D  C16  C17  C18  118.65  3.000
 J6D  F19  C16  C15  118.91  3.000
 J6D  F19  C16  C17  118.89  3.000
 J6D  C15  C16  C17  122.20  3.000
 J6D  H50  C15  C14  120.75  3.000
 J6D  H50  C15  C16  120.62  3.000
 J6D  C14  C15  C16  118.62  3.000
 J6D  C25  C20  C7   118.50  3.000
 J6D  C7   C20  C21  122.84  3.000
 J6D  C25  C20  C21  118.65  3.000
 J6D  H53  C21  C22  119.35  3.000
 J6D  H53  C21  C20  120.23  3.000
 J6D  C22  C21  C20  120.38  3.000
 J6D  H54  C22  C23  119.79  3.000
 J6D  H54  C22  C21  119.66  3.000
 J6D  C23  C22  C21  120.55  3.000
 J6D  H55  C23  C24  121.14  3.000
 J6D  H55  C23  C22  119.08  3.000
 J6D  C24  C23  C22  119.75  3.000
 J6D  C26  C24  C25  117.81  3.000
 J6D  C25  C24  C23  119.31  3.000
 J6D  C26  C24  C23  122.86  3.000
 J6D  H62  C34  C35  120.93  3.000
 J6D  H62  C34  N33  116.66  3.000
 J6D  C35  C34  N33  122.41  3.000
 J6D  C5   O1   C2   107.51  3.000
 J6D  C3   C2   O1   111.01  3.000
 J6D  C3   C2   C13  133.58  3.000
 J6D  O1   C2   C13  115.40  3.000
 J6D  C10  C3   C4   123.72  3.000
 J6D  C10  C3   C2   130.36  3.000
 J6D  C4   C3   C2   105.91  3.000
 J6D  C6   C4   C5   118.87  3.000
 J6D  C6   C4   C3   135.68  3.000
 J6D  C5   C4   C3   105.41  3.000
 J6D  C9   C5   C4   123.49  3.000
 J6D  C4   C5   O1   110.15  3.000
 J6D  C9   C5   O1   126.36  3.000
 J6D  H46  C6   C7   119.86  3.000
 J6D  H46  C6   C4   120.67  3.000
 J6D  C7   C6   C4   119.48  3.000
 J6D  C8   C7   C6   119.86  3.000
 J6D  C6   C7   C20  118.17  3.000
 J6D  C8   C7   C20  121.88  3.000
 J6D  N38  C8   C9   119.23  3.000
 J6D  C9   C8   C7   121.24  3.000
 J6D  N38  C8   C7   119.44  3.000
 J6D  H47  C9   C8   121.66  3.000
 J6D  H47  C9   C5   121.30  3.000
 J6D  C8   C9   C5   117.04  3.000
 J6D  N12  C10  O11  123.01  3.000
 J6D  N12  C10  C3   116.60  3.000
 J6D  O11  C10  C3   120.37  3.000
 J6D  H48  N12  C43  118.13  3.000
 J6D  H48  N12  C10  119.51  3.000
 J6D  C43  N12  C10  122.26  3.000
 J6D  H49  C14  C15  118.83  3.000
 J6D  H49  C14  C13  120.42  3.000
 J6D  C15  C14  C13  120.73  3.000
 J6D  H56  C25  C24  119.21  3.000
 J6D  H56  C25  C20  119.44  3.000
 J6D  C24  C25  C20  121.33  3.000
 J6D  O28  C26  N27  122.52  3.000
 J6D  O28  C26  C24  121.44  3.000
 J6D  N27  C26  C24  116.04  3.000
 J6D  H57  N27  C29  117.32  3.000
 J6D  H57  N27  C26  118.96  3.000
 J6D  C29  N27  C26  120.83  3.000
 J6D  C32  C29  C31   59.06  3.000
 J6D  C32  C29  C30  118.74  3.000
 J6D  C31  C29  C30  117.81  3.000
 J6D  C32  C29  N27  117.24  3.000
 J6D  C30  C29  N27  115.80  3.000
 J6D  C31  C29  N27  116.32  3.000
 J6D  N37  C30  N33  125.39  3.000
 J6D  N33  C30  C29  117.46  3.000
 J6D  N37  C30  C29  117.14  3.000
 J6D  H58  C31  H59  115.07  3.000
 J6D  H58  C31  C32  118.61  3.000
 J6D  H59  C31  C32  118.55  3.000
 J6D  H58  C31  C29  116.88  3.000
 J6D  H59  C31  C29  116.43  3.000
 J6D  C32  C31  C29   60.31  3.000
 J6D  H60  C32  H61  115.21  3.000
 J6D  H60  C32  C31  118.24  3.000
 J6D  H61  C32  C31  118.51  3.000
 J6D  H60  C32  C29  116.16  3.000
 J6D  H61  C32  C29  117.15  3.000
 J6D  C31  C32  C29   60.63  3.000
 J6D  C30  N33  C34  116.91  3.000
 J6D  H63  C35  C36  121.98  3.000
 J6D  H63  C35  C34  122.08  3.000
 J6D  C36  C35  C34  115.94  3.000
 J6D  H64  C36  N37  116.82  3.000
 J6D  H64  C36  C35  121.00  3.000
 J6D  N37  C36  C35  122.18  3.000
 J6D  C36  N37  C30  117.16  3.000
 J6D  C44  N38  S39  118.15  3.000
 J6D  C44  N38  C8   117.83  3.000
 J6D  S39  N38  C8   118.13  3.000
 J6D  C42  S39  O41  108.14  3.000
 J6D  O41  S39  O40  119.18  3.000
 J6D  C42  S39  O40  107.48  3.000
 J6D  O40  S39  N38  107.73  3.000
 J6D  O41  S39  N38  106.79  3.000
 J6D  C42  S39  N38  106.94  3.000
 J6D  H66  C42  H67  110.30  3.000
 J6D  H66  C42  H65  109.49  3.000
 J6D  H67  C42  H65  109.63  3.000
 J6D  H66  C42  S39  110.01  3.000
 J6D  H67  C42  S39  109.84  3.000
 J6D  H65  C42  S39  107.53  3.000
 J6D  H68  C43  H70  108.36  3.000
 J6D  H68  C43  H69  108.49  3.000
 J6D  H70  C43  H69  108.42  3.000
 J6D  H68  C43  N12  111.90  3.000
 J6D  H70  C43  N12  111.28  3.000
 J6D  H69  C43  N12  108.29  3.000
 J6D  H71  C44  H72  107.09  3.000
 J6D  H71  C44  C45  110.37  3.000
 J6D  H72  C44  C45  108.93  3.000
 J6D  H71  C44  N38  109.75  3.000
 J6D  H72  C44  N38  108.39  3.000
 J6D  C45  C44  N38  112.16  3.000
 J6D  H75  C45  H73  108.43  3.000
 J6D  H75  C45  H74  108.56  3.000
 J6D  H73  C45  H74  107.59  3.000
 J6D  H75  C45  C44  111.05  3.000
 J6D  H73  C45  C44  111.92  3.000
 J6D  H74  C45  C44  109.18  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
 J6D  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 J6D  CONST_02  C5   O1   C2   C13   180.00   0.0  0
 J6D  CONST_03  C4   C3   C2   C13   180.00   0.0  0
 J6D  CONST_04  C16  C17  C18  C13     0.00   0.0  0
 J6D  CONST_05  C15  C14  C13  C18     0.00   0.0  0
 J6D  CONST_08  C15  C16  C17  C18     0.00   0.0  0
 J6D  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 J6D  CONST_10  C14  C13  C18  C17     0.00   0.0  0
 J6D  CONST_11  C2   C13  C18  C17   180.00   0.0  0
 J6D  CONST_12  C2   C13  C14  C15   180.00   0.0  0
 J6D  CONST_13  C23  C24  C25  C20     0.00   0.0  0
 J6D  CONST_14  C9   C8   C7   C20   180.00   0.0  0
 J6D  CONST_15  C4   C6   C7   C20   180.00   0.0  0
 J6D  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 J6D  CONST_17  C24  C25  C20  C21     0.00   0.0  0
 J6D  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 J6D  CONST_21  C25  C24  C23  C22     0.00   0.0  0
 J6D  CONST_22  C25  C20  C21  C22     0.00   0.0  0
 J6D  CONST_23  C7   C20  C21  C22   180.00   0.0  0
 J6D  CONST_24  C7   C20  C25  C24   180.00   0.0  0
 J6D  CONST_25  N37  C36  C35  C34     0.00   0.0  0
 J6D  CONST_26  N37  C30  N33  C34     0.00   0.0  0
 J6D  CONST_27  C8   C9   C5   O1    180.00   0.0  0
 J6D  CONST_28  C6   C4   C5   O1    180.00   0.0  0
 J6D  CONST_29  C3   C4   C5   O1      0.00   0.0  0
 J6D  CONST_31  C4   C3   C2   O1      0.00   0.0  0
 J6D  CONST_32  C9   C5   O1   C2    180.00   0.0  0
 J6D  CONST_33  C4   C5   O1   C2      0.00   0.0  0
 J6D  CONST_34  C5   C4   C3   C2      0.00   0.0  0
 J6D  CONST_35  C6   C4   C3   C2    180.00   0.0  0
 J6D  CONST_36  C9   C5   C4   C3    180.00   0.0  0
 J6D  CONST_37  C7   C6   C4   C3    180.00   0.0  0
 J6D  CONST_38  C5   O1   C2   C3      0.00   0.0  0
 J6D  CONST_40  C8   C9   C5   C4      0.00   0.0  0
 J6D  CONST_41  C8   C7   C6   C4      0.00   0.0  0
 J6D  CONST_42  C7   C8   C9   C5      0.00   0.0  0
 J6D  CONST_43  C7   C6   C4   C5      0.00   0.0  0
 J6D  CONST_44  C9   C8   C7   C6      0.00   0.0  0
 J6D  CONST_46  C9   C5   C4   C6      0.00   0.0  0
 J6D  CONST_48  C35  C36  N37  C30     0.00   0.0  0
 J6D  CONST_49  C35  C34  N33  C30     0.00   0.0  0
 J6D  CONST_50  C36  C35  C34  N33     0.00   0.0  0
 J6D  CONST_51  C36  N37  C30  N33     0.00   0.0  0
 J6D  CONST_52  C29  C30  N33  C34   180.00   0.0  0
 J6D  CONST_53  C36  N37  C30  C29   180.00   0.0  0
 J6D  CONST_54  C10  C3   C2   C13     0.00   0.0  0
 J6D  CONST_55  F19  C16  C17  C18   180.00   0.0  0
 J6D  CONST_56  C26  C24  C25  C20   180.00   0.0  0
 J6D  CONST_57  N38  C8   C7   C20     0.00   0.0  0
 J6D  CONST_58  C26  C24  C23  C22   180.00   0.0  0
 J6D  CONST_59  C10  C3   C2   O1    180.00   0.0  0
 J6D  CONST_60  N38  C8   C9   C5    180.00   0.0  0
 J6D  CONST_61  C10  C3   C4   C5    180.00   0.0  0
 J6D  CONST_62  N38  C8   C7   C6    180.00   0.0  0
 J6D  CONST_63  C10  C3   C4   C6      0.00   0.0  0
 J6D  CONST_64  F19  C16  C15  C14   180.00   0.0  0
 J6D  CONST_65  H50  C15  C14  C13   180.00   0.0  0
 J6D  CONST_66  H51  C17  C18  C13   180.00   0.0  0
 J6D  CONST_67  H49  C14  C13  C18   180.00   0.0  0
 J6D  CONST_68  H52  C18  C17  C16   180.00   0.0  0
 J6D  CONST_69  H46  C6   C7   C20     0.00   0.0  0
 J6D  CONST_70  H54  C22  C21  C20   180.00   0.0  0
 J6D  CONST_71  H56  C25  C20  C21   180.00   0.0  0
 J6D  CONST_72  H55  C23  C22  C21   180.00   0.0  0
 J6D  CONST_73  H53  C21  C22  C23   180.00   0.0  0
 J6D  CONST_74  H64  C36  C35  C34   180.00   0.0  0
 J6D  CONST_75  H47  C9   C5   O1      0.00   0.0  0
 J6D  CONST_76  H62  C34  N33  C30   180.00   0.0  0
 J6D  CONST_77  H63  C35  C34  N33   180.00   0.0  0
 J6D  CONST_78  C29  N27  C26  C24   180.00   0.0  0
 J6D  CONST_83  C43  N12  C10  C3    180.00   0.0  0
 J6D  CONST_84  C29  N27  C26  O28     0.00   0.0  0
 J6D  CONST_86  H48  N12  C10  C3      0.00   0.0  0
 J6D  CONST_87  C43  N12  C10  O11     0.00   0.0  0
 J6D  Var_01    C32  C31  C29  C30   108.52  30.0  1
 J6D  Var_02    N37  C30  C29  C31   -41.65  30.0  1
 J6D  Var_03    H61  C32  C31  C29  -106.87  30.0  1
 J6D  Var_04    N27  C26  C24  C23    24.91  30.0  2
 J6D  Var_05    O11  C10  C3   C2    144.97  30.0  2
 J6D  Var_06    C31  C29  N27  C26   141.69  30.0  2
 J6D  Var_07    C42  S39  N38  C8     91.55  30.0  1
 J6D  Var_08    C45  C44  N38  C8     67.86  30.0  3
 J6D  Var_09    H69  C43  N12  C10  -175.98  30.0  3
 J6D  Var_10    H65  C42  S39  N38   178.83  30.0  3
 J6D  Var_11    H74  C45  C44  N38   179.09  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
 J6D  chir_01  C29  C30  C32  N27  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
 J6D  plan-1  C13  0.020
 J6D  plan-1  C18  0.020
 J6D  plan-1  C17  0.020
 J6D  plan-1  C16  0.020
 J6D  plan-1  C15  0.020
 J6D  plan-1  C2   0.020
 J6D  plan-1  C14  0.020
 J6D  plan-1  F19  0.020
 J6D  plan-1  H52  0.020
 J6D  plan-1  H51  0.020
 J6D  plan-1  H50  0.020
 J6D  plan-1  H49  0.020
 J6D  plan-2  C20  0.020
 J6D  plan-2  C21  0.020
 J6D  plan-2  C22  0.020
 J6D  plan-2  C23  0.020
 J6D  plan-2  C24  0.020
 J6D  plan-2  C7   0.020
 J6D  plan-2  C25  0.020
 J6D  plan-2  C26  0.020
 J6D  plan-2  H53  0.020
 J6D  plan-2  H54  0.020
 J6D  plan-2  H55  0.020
 J6D  plan-2  H56  0.020
 J6D  plan-3  C34  0.020
 J6D  plan-3  C29  0.020
 J6D  plan-3  C30  0.020
 J6D  plan-3  N33  0.020
 J6D  plan-3  C35  0.020
 J6D  plan-3  C36  0.020
 J6D  plan-3  N37  0.020
 J6D  plan-3  H63  0.020
 J6D  plan-3  H64  0.020
 J6D  plan-3  H62  0.020
 J6D  plan-4  C13  0.020
 J6D  plan-4  C20  0.020
 J6D  plan-4  O1   0.020
 J6D  plan-4  C2   0.020
 J6D  plan-4  C3   0.020
 J6D  plan-4  C4   0.020
 J6D  plan-4  C5   0.020
 J6D  plan-4  C6   0.020
 J6D  plan-4  C7   0.020
 J6D  plan-4  C8   0.020
 J6D  plan-4  C9   0.020
 J6D  plan-4  C10  0.020
 J6D  plan-4  N38  0.020
 J6D  plan-4  H46  0.020
 J6D  plan-4  H47  0.020
 J6D  plan-5  C24  0.020
 J6D  plan-5  C26  0.020
 J6D  plan-5  N27  0.020
 J6D  plan-5  O28  0.020
 J6D  plan-5  C29  0.020
 J6D  plan-5  H57  0.020
 J6D  plan-6  C8   0.020
 J6D  plan-6  N38  0.020
 J6D  plan-6  S39  0.020
 J6D  plan-6  C44  0.020
 J6D  plan-7  C3   0.020
 J6D  plan-7  C10  0.020
 J6D  plan-7  O11  0.020
 J6D  plan-7  N12  0.020
 J6D  plan-7  C43  0.020
 J6D  plan-7  H48  0.020

