# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 05:14:00 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6
#
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
 J6J  J6J  6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide  ligand  73  44  .  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_J6J
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
 J6J  C13  C  CR6   0  -0.056   6.3522   0.4765   0.1667
 J6J  C18  C  CR16  0  -0.268   6.9313   0.5283   1.4370
 J6J  C17  C  CR16  0  -0.399   8.2368   0.9593   1.6037
 J6J  C16  C  CR6   0   0.528   8.9593   1.3341   0.4868
 J6J  C15  C  CR16  0  -0.394   8.4240   1.2822  -0.7864
 J6J  C20  C  CR6   0   0.008  -0.6571  -1.7471  -0.8611
 J6J  C21  C  CH3   0  -0.518   4.5733   3.8027  -2.3313
 J6J  C22  C  CR16  0  -0.272  -1.1204  -2.8904  -1.5054
 J6J  C23  C  CR16  0  -0.372  -2.4260  -2.9846  -1.9633
 J6J  C24  C  CR6   0   0.372  -3.3115  -1.9222  -1.7903
 J6J  C34  C  CR6   0   0.415  -6.0726   1.6660   0.8003
 J6J  C33  C  CH2   0  -0.450  -4.2302   3.3580   0.1816
 J6J  O1   O  O     0  -0.466   4.6018  -1.0274   0.7775
 J6J  C2   C  CR5   0   0.415   4.9747   0.0277   0.0025
 J6J  C3   C  CR5   0  -0.178   3.9457   0.4251  -0.7962
 J6J  C4   C  CR56  0   0.107   2.8531  -0.4678  -0.5122
 J6J  C5   C  CR56  0   0.382   3.3197  -1.3277   0.4728
 J6J  C6   C  CR16  0  -0.401   1.5350  -0.6207  -0.9436
 J6J  C7   C  CR6   0  -0.007   0.7456  -1.6171  -0.4008
 J6J  C8   C  CR6   0   0.336   1.2560  -2.4898   0.6090
 J6J  C9   C  CR16  0  -0.478   2.5708  -2.3318   1.0566
 J6J  C10  C  C     0   0.426   3.8700   1.5363  -1.7705
 J6J  O11  O  O     0  -0.488   3.2092   1.4213  -2.7961
 J6J  N12  N  NH1   0  -0.625   4.5276   2.6585  -1.4525
 J6J  C14  C  CR16  0  -0.278   7.1188   0.8466  -0.9399
 J6J  F19  F  F     0  -0.309  10.2220   1.7540   0.6416
 J6J  C25  C  CR6   0  -0.156  -2.8645  -0.7634  -1.1387
 J6J  C26  C  CR16  0  -0.293  -1.5552  -0.6976  -0.6819
 J6J  N28  N  NH1   0  -0.659  -3.7868   0.9016   0.3042
 J6J  O29  O  O     0  -0.464  -4.3972   0.9128  -1.8704
 J6J  N30  N  NH1   0  -0.679   0.4502  -3.4726   1.1183
 J6J  C31  C  CT    0   0.087  -4.6243   1.9889   0.6651
 J6J  C32  C  CH2   0  -0.480  -4.0347   3.0056   1.6114
 J6J  N35  N  N     0  -0.389  -6.4287   0.3931   0.6973
 J6J  C36  C  CR16  0  -0.161  -7.7149   0.1017   0.8219
 J6J  C37  C  CR6   0   0.392  -8.6407   1.0956   1.0563
 J6J  C38  C  CR16  0  -0.153  -8.1921   2.3968   1.1626
 J6J  N39  N  N     0  -0.413  -6.9061   2.6746   1.0320
 J6J  C40  C  CH2   0  -0.281   0.7994  -4.2150   2.3083
 J6J  C41  C  CH3   0  -0.688  -0.3023  -5.1966   2.6593
 J6J  F42  F  F     0  -0.291  -9.9378   0.8088   1.1823
 J6J  O43  O  O2    0  -0.451  -4.5909  -1.9417  -2.1836
 J6J  C44  C  CH3   0  -0.440  -5.1014  -3.1101  -2.7970
 J6J  H51  H  HCR6  0   0.273   6.3597   0.2471   2.3114
 J6J  H50  H  HCR6  0   0.287   8.6807   1.0091   2.5890
 J6J  H49  H  HCR6  0   0.287   9.0186   1.5608  -1.6463
 J6J  H54  H  HCH3  0   0.241   4.9975   3.5444  -3.3017
 J6J  H52  H  HCH3  0   0.240   3.5829   4.2302  -2.4924
 J6J  H53  H  HCH3  0   0.253   5.2030   4.5596  -1.8733
 J6J  H55  H  HCR6  0   0.266  -0.4508  -3.7261  -1.6655
 J6J  H56  H  HCR6  0   0.286  -2.7382  -3.8952  -2.4554
 J6J  H62  H  HCH2  0   0.270  -3.3590   3.4079  -0.4576
 J6J  H63  H  HCH2  0   0.265  -5.0293   4.0394  -0.0764
 J6J  H45  H  HCR6  0   0.251   1.1221   0.0220  -1.7096
 J6J  H46  H  HCR6  0   0.280   2.9909  -2.9528   1.8357
 J6J  H47  H  HNH1  0   0.409   4.9922   2.7226  -0.5622
 J6J  H48  H  HCR6  0   0.275   6.7071   0.7732  -1.9373
 J6J  H57  H  HCR6  0   0.263  -1.2166   0.2016  -0.1805
 J6J  H58  H  HNH1  0   0.405  -3.3969   0.3390   1.0440
 J6J  H59  H  HNH1  0   0.383  -0.5393  -3.3252   0.9923
 J6J  H60  H  HCH2  0   0.272  -3.0297   2.8115   1.9640
 J6J  H61  H  HCH2  0   0.267  -4.7008   3.4370   2.3467
 J6J  H64  H  HCR6  0   0.297  -8.0126  -0.9380   0.7380
 J6J  H65  H  HCR6  0   0.299  -8.8764   3.2164   1.3541
 J6J  H67  H  HCH2  0   0.231   1.7278  -4.7648   2.1338
 J6J  H66  H  HCH2  0   0.219   0.9885  -3.5446   3.1577
 J6J  H69  H  HCH3  0   0.231  -1.2500  -4.6844   2.8340
 J6J  H68  H  HCH3  0   0.233  -0.4508  -5.9249   1.8617
 J6J  H70  H  HCH3  0   0.242  -0.0462  -5.7379   3.5687
 J6J  H71  H  HCH3  0   0.232  -4.5813  -3.3438  -3.7291
 J6J  H72  H  HCH3  0   0.232  -5.0456  -3.9767  -2.1335
 J6J  H73  H  HCH3  0   0.262  -6.1450  -2.9058  -3.0214
 J6J  C27  C  C     0   0.536  -3.7694   0.4128  -0.9555

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
 J6J  C44  O43  single    1.415  0.020  1.415
 J6J  C33  C31  single    1.504  0.020  1.504
 J6J  C33  C32  single    1.485  0.020  1.485
 J6J  F42  C37  single    1.334  0.020  1.334
 J6J  O43  C24  single    1.339  0.020  1.339
 J6J  C37  C38  aromatic  1.381  0.020  1.381
 J6J  C37  C36  aromatic  1.378  0.020  1.378
 J6J  C38  N39  aromatic  1.322  0.020  1.322
 J6J  N39  C34  aromatic  1.329  0.020  1.329
 J6J  C36  N35  aromatic  1.325  0.020  1.325
 J6J  N35  C34  aromatic  1.326  0.020  1.326
 J6J  C34  C31  single    1.490  0.020  1.490
 J6J  C31  N28  single    1.419  0.020  1.419
 J6J  C31  C32  single    1.509  0.020  1.509
 J6J  N28  C27  single    1.351  0.020  1.351
 J6J  C24  C23  aromatic  1.394  0.020  1.394
 J6J  C24  C25  aromatic  1.403  0.020  1.403
 J6J  C23  C22  aromatic  1.387  0.020  1.387
 J6J  C27  C25  single    1.495  0.020  1.495
 J6J  C27  O29  double    1.217  0.020  1.217
 J6J  C25  C26  aromatic  1.388  0.020  1.388
 J6J  C22  C20  aromatic  1.392  0.020  1.392
 J6J  C26  C20  aromatic  1.393  0.020  1.393
 J6J  C20  C7   single    1.482  0.020  1.482
 J6J  N30  C40  single    1.445  0.020  1.445
 J6J  N30  C8   single    1.369  0.020  1.369
 J6J  C7   C8   aromatic  1.429  0.020  1.429
 J6J  C7   C6   aromatic  1.382  0.020  1.382
 J6J  C40  C41  single    1.517  0.020  1.517
 J6J  C8   C9   aromatic  1.398  0.020  1.398
 J6J  C6   C4   aromatic  1.395  0.020  1.395
 J6J  C4   C5   aromatic  1.388  0.020  1.388
 J6J  C4   C3   aromatic  1.439  0.020  1.439
 J6J  C9   C5   aromatic  1.382  0.020  1.382
 J6J  O11  C10  double    1.226  0.020  1.226
 J6J  C5   O1   aromatic  1.352  0.020  1.352
 J6J  C10  C3   single    1.480  0.020  1.480
 J6J  C10  N12  single    1.339  0.020  1.339
 J6J  C3   C2   aromatic  1.362  0.020  1.362
 J6J  N12  C21  single    1.444  0.020  1.444
 J6J  O1   C2   aromatic  1.361  0.020  1.361
 J6J  C2   C13  single    1.458  0.020  1.458
 J6J  C13  C18  aromatic  1.397  0.020  1.397
 J6J  C13  C14  aromatic  1.396  0.020  1.396
 J6J  C18  C17  aromatic  1.385  0.020  1.385
 J6J  C14  C15  aromatic  1.385  0.020  1.385
 J6J  C17  C16  aromatic  1.382  0.020  1.382
 J6J  C15  C16  aromatic  1.382  0.020  1.382
 J6J  C16  F19  single    1.340  0.020  1.340
 J6J  C18  H51  single    0.930  0.020  1.080
 J6J  C17  H50  single    0.930  0.020  1.080
 J6J  C15  H49  single    0.930  0.020  1.080
 J6J  C21  H54  single    0.970  0.020  1.090
 J6J  C21  H52  single    0.970  0.020  1.090
 J6J  C21  H53  single    0.970  0.020  1.090
 J6J  C22  H55  single    0.930  0.020  1.080
 J6J  C23  H56  single    0.930  0.020  1.080
 J6J  C33  H62  single    0.970  0.020  1.090
 J6J  C33  H63  single    0.970  0.020  1.090
 J6J  C6   H45  single    0.930  0.020  1.080
 J6J  C9   H46  single    0.930  0.020  1.080
 J6J  N12  H47  single    0.860  0.020  1.020
 J6J  C14  H48  single    0.930  0.020  1.080
 J6J  C26  H57  single    0.930  0.020  1.080
 J6J  N28  H58  single    0.860  0.020  1.020
 J6J  N30  H59  single    0.890  0.020  1.040
 J6J  C32  H60  single    0.970  0.020  1.090
 J6J  C32  H61  single    0.970  0.020  1.090
 J6J  C36  H64  single    0.930  0.020  1.080
 J6J  C38  H65  single    0.930  0.020  1.080
 J6J  C40  H67  single    0.970  0.020  1.090
 J6J  C40  H66  single    0.970  0.020  1.090
 J6J  C41  H69  single    0.970  0.020  1.090
 J6J  C41  H68  single    0.970  0.020  1.090
 J6J  C41  H70  single    0.970  0.020  1.090
 J6J  C44  H71  single    0.970  0.020  1.090
 J6J  C44  H72  single    0.970  0.020  1.090
 J6J  C44  H73  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
 J6J  C14  C13  C2   120.74  3.000
 J6J  C14  C13  C18  118.90  3.000
 J6J  C2   C13  C18  120.36  3.000
 J6J  H51  C18  C17  118.80  3.000
 J6J  H51  C18  C13  120.42  3.000
 J6J  C17  C18  C13  120.78  3.000
 J6J  H50  C17  C16  120.60  3.000
 J6J  H50  C17  C18  120.71  3.000
 J6J  C16  C17  C18  118.68  3.000
 J6J  F19  C16  C15  118.90  3.000
 J6J  F19  C16  C17  118.97  3.000
 J6J  C15  C16  C17  122.13  3.000
 J6J  H49  C15  C14  120.73  3.000
 J6J  H49  C15  C16  120.64  3.000
 J6J  C14  C15  C16  118.62  3.000
 J6J  C26  C20  C7   120.28  3.000
 J6J  C7   C20  C22  122.07  3.000
 J6J  C26  C20  C22  117.64  3.000
 J6J  H53  C21  H52  108.40  3.000
 J6J  H53  C21  H54  108.36  3.000
 J6J  H52  C21  H54  108.35  3.000
 J6J  H53  C21  N12  108.30  3.000
 J6J  H52  C21  N12  111.83  3.000
 J6J  H54  C21  N12  111.50  3.000
 J6J  H55  C22  C23  118.74  3.000
 J6J  H55  C22  C20  119.79  3.000
 J6J  C23  C22  C20  121.47  3.000
 J6J  H56  C23  C24  121.00  3.000
 J6J  H56  C23  C22  118.65  3.000
 J6J  C24  C23  C22  120.35  3.000
 J6J  O43  C24  C25  116.94  3.000
 J6J  C25  C24  C23  119.01  3.000
 J6J  O43  C24  C23  124.03  3.000
 J6J  N39  C34  N35  125.02  3.000
 J6J  N35  C34  C31  117.52  3.000
 J6J  N39  C34  C31  117.45  3.000
 J6J  H63  C33  H62  115.15  3.000
 J6J  H63  C33  C32  118.45  3.000
 J6J  H62  C33  C32  118.28  3.000
 J6J  H63  C33  C31  117.16  3.000
 J6J  H62  C33  C31  116.29  3.000
 J6J  C32  C33  C31   60.61  3.000
 J6J  C5   O1   C2   107.68  3.000
 J6J  C3   C2   O1   110.68  3.000
 J6J  O1   C2   C13  115.68  3.000
 J6J  C3   C2   C13  133.64  3.000
 J6J  C10  C3   C4   123.85  3.000
 J6J  C10  C3   C2   130.08  3.000
 J6J  C4   C3   C2   106.07  3.000
 J6J  C6   C4   C5   117.97  3.000
 J6J  C5   C4   C3   105.61  3.000
 J6J  C6   C4   C3   136.39  3.000
 J6J  C9   C5   C4   124.58  3.000
 J6J  C9   C5   O1   125.46  3.000
 J6J  C4   C5   O1   109.95  3.000
 J6J  H45  C6   C7   119.23  3.000
 J6J  H45  C6   C4   120.96  3.000
 J6J  C7   C6   C4   119.81  3.000
 J6J  C8   C7   C6   120.92  3.000
 J6J  C6   C7   C20  118.81  3.000
 J6J  C8   C7   C20  120.26  3.000
 J6J  N30  C8   C9   121.04  3.000
 J6J  C9   C8   C7   119.55  3.000
 J6J  N30  C8   C7   119.41  3.000
 J6J  H46  C9   C8   122.09  3.000
 J6J  H46  C9   C5   120.73  3.000
 J6J  C8   C9   C5   117.17  3.000
 J6J  N12  C10  O11  122.84  3.000
 J6J  N12  C10  C3   116.61  3.000
 J6J  O11  C10  C3   120.54  3.000
 J6J  H47  N12  C10  119.36  3.000
 J6J  H47  N12  C21  118.26  3.000
 J6J  C10  N12  C21  122.37  3.000
 J6J  H48  C14  C15  118.85  3.000
 J6J  H48  C14  C13  120.26  3.000
 J6J  C15  C14  C13  120.88  3.000
 J6J  C26  C25  C27  119.55  3.000
 J6J  C26  C25  C24  119.51  3.000
 J6J  C27  C25  C24  120.93  3.000
 J6J  H57  C26  C25  119.09  3.000
 J6J  H57  C26  C20  118.89  3.000
 J6J  C25  C26  C20  122.01  3.000
 J6J  H58  N28  C31  117.99  3.000
 J6J  H58  N28  C27  118.51  3.000
 J6J  C31  N28  C27  121.46  3.000
 J6J  H59  N30  C40  114.53  3.000
 J6J  H59  N30  C8   115.22  3.000
 J6J  C40  N30  C8   122.19  3.000
 J6J  C32  C31  N28  116.43  3.000
 J6J  C32  C31  C33   59.07  3.000
 J6J  N28  C31  C33  117.45  3.000
 J6J  C32  C31  C34  117.96  3.000
 J6J  N28  C31  C34  115.51  3.000
 J6J  C33  C31  C34  118.75  3.000
 J6J  H61  C32  H60  114.94  3.000
 J6J  H61  C32  C31  117.03  3.000
 J6J  H60  C32  C31  116.50  3.000
 J6J  H61  C32  C33  118.59  3.000
 J6J  H60  C32  C33  118.57  3.000
 J6J  C31  C32  C33   60.32  3.000
 J6J  C36  N35  C34  117.69  3.000
 J6J  H64  C36  C37  121.32  3.000
 J6J  H64  C36  N35  118.04  3.000
 J6J  C37  C36  N35  120.64  3.000
 J6J  F42  C37  C38  120.74  3.000
 J6J  C38  C37  C36  118.32  3.000
 J6J  F42  C37  C36  120.93  3.000
 J6J  H65  C38  N39  118.18  3.000
 J6J  H65  C38  C37  121.39  3.000
 J6J  N39  C38  C37  120.43  3.000
 J6J  C38  N39  C34  117.89  3.000
 J6J  H66  C40  H67  106.52  3.000
 J6J  H66  C40  C41  109.94  3.000
 J6J  H67  C40  C41  109.17  3.000
 J6J  H66  C40  N30  111.40  3.000
 J6J  H67  C40  N30  109.40  3.000
 J6J  C41  C40  N30  110.33  3.000
 J6J  H70  C41  H68  108.11  3.000
 J6J  H70  C41  H69  107.69  3.000
 J6J  H68  C41  H69  108.20  3.000
 J6J  H70  C41  C40  110.13  3.000
 J6J  H68  C41  C40  111.22  3.000
 J6J  H69  C41  C40  111.35  3.000
 J6J  C44  O43  C24  118.96  3.000
 J6J  H73  C44  H72  108.87  3.000
 J6J  H73  C44  H71  108.73  3.000
 J6J  H72  C44  H71  108.90  3.000
 J6J  H73  C44  O43  106.30  3.000
 J6J  H72  C44  O43  111.92  3.000
 J6J  H71  C44  O43  112.01  3.000
 J6J  O29  C27  N28  123.06  3.000
 J6J  O29  C27  C25  122.90  3.000
 J6J  N28  C27  C25  113.99  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
 J6J  CONST_01  C4   C3   C2   C13  180.00   0.0  0
 J6J  CONST_02  C5   O1   C2   C13  180.00   0.0  0
 J6J  CONST_03  C16  C17  C18  C13    0.00   0.0  0
 J6J  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 J6J  CONST_07  C15  C14  C13  C18    0.00   0.0  0
 J6J  CONST_08  C15  C16  C17  C18    0.00   0.0  0
 J6J  CONST_09  C2   C13  C18  C17  180.00   0.0  0
 J6J  CONST_10  C14  C13  C18  C17    0.00   0.0  0
 J6J  CONST_11  C14  C15  C16  C17    0.00   0.0  0
 J6J  CONST_12  C2   C13  C14  C15  180.00   0.0  0
 J6J  CONST_13  C24  C23  C22  C20    0.00   0.0  0
 J6J  CONST_14  C24  C25  C26  C20    0.00   0.0  0
 J6J  CONST_15  C9   C8   C7   C20  180.00   0.0  0
 J6J  CONST_16  C4   C6   C7   C20  180.00   0.0  0
 J6J  CONST_17  C25  C24  C23  C22    0.00   0.0  0
 J6J  CONST_18  C25  C26  C20  C22    0.00   0.0  0
 J6J  CONST_21  C26  C25  C24  C23    0.00   0.0  0
 J6J  CONST_22  C26  C20  C22  C23    0.00   0.0  0
 J6J  CONST_23  C7   C20  C22  C23  180.00   0.0  0
 J6J  CONST_24  C37  C38  N39  C34    0.00   0.0  0
 J6J  CONST_25  C37  C36  N35  C34    0.00   0.0  0
 J6J  CONST_26  C6   C4   C5   O1   180.00   0.0  0
 J6J  CONST_27  C3   C4   C5   O1     0.00   0.0  0
 J6J  CONST_28  C8   C9   C5   O1   180.00   0.0  0
 J6J  CONST_29  C4   C3   C2   O1     0.00   0.0  0
 J6J  CONST_31  C6   C4   C3   C2   180.00   0.0  0
 J6J  CONST_32  C5   C4   C3   C2     0.00   0.0  0
 J6J  CONST_33  C4   C5   O1   C2     0.00   0.0  0
 J6J  CONST_34  C9   C5   O1   C2   180.00   0.0  0
 J6J  CONST_35  C7   C6   C4   C3   180.00   0.0  0
 J6J  CONST_36  C9   C5   C4   C3   180.00   0.0  0
 J6J  CONST_37  C5   O1   C2   C3     0.00   0.0  0
 J6J  CONST_39  C8   C7   C6   C4     0.00   0.0  0
 J6J  CONST_40  C8   C9   C5   C4     0.00   0.0  0
 J6J  CONST_41  C7   C6   C4   C5     0.00   0.0  0
 J6J  CONST_42  C7   C8   C9   C5     0.00   0.0  0
 J6J  CONST_44  C9   C8   C7   C6     0.00   0.0  0
 J6J  CONST_45  C9   C5   C4   C6     0.00   0.0  0
 J6J  CONST_46  C25  C26  C20  C7   180.00   0.0  0
 J6J  CONST_48  C38  C37  C36  N35    0.00   0.0  0
 J6J  CONST_49  C38  N39  C34  N35    0.00   0.0  0
 J6J  CONST_50  N39  C38  C37  C36    0.00   0.0  0
 J6J  CONST_51  N39  C34  N35  C36    0.00   0.0  0
 J6J  CONST_52  C38  N39  C34  C31  180.00   0.0  0
 J6J  CONST_53  C36  N35  C34  C31  180.00   0.0  0
 J6J  CONST_54  C10  C3   C2   C13    0.00   0.0  0
 J6J  CONST_55  F19  C16  C17  C18  180.00   0.0  0
 J6J  CONST_56  C27  C25  C26  C20  180.00   0.0  0
 J6J  CONST_57  N30  C8   C7   C20    0.00   0.0  0
 J6J  CONST_58  O43  C24  C23  C22  180.00   0.0  0
 J6J  CONST_59  C27  C25  C24  C23  180.00   0.0  0
 J6J  CONST_60  C10  C3   C2   O1   180.00   0.0  0
 J6J  CONST_61  C10  C3   C4   C5   180.00   0.0  0
 J6J  CONST_62  N30  C8   C9   C5   180.00   0.0  0
 J6J  CONST_63  N30  C8   C7   C6   180.00   0.0  0
 J6J  CONST_64  C10  C3   C4   C6     0.00   0.0  0
 J6J  CONST_65  F19  C16  C15  C14  180.00   0.0  0
 J6J  CONST_66  O43  C24  C25  C26  180.00   0.0  0
 J6J  CONST_67  F42  C37  C36  N35  180.00   0.0  0
 J6J  CONST_68  F42  C37  C38  N39  180.00   0.0  0
 J6J  CONST_69  H50  C17  C18  C13  180.00   0.0  0
 J6J  CONST_70  H49  C15  C14  C13  180.00   0.0  0
 J6J  CONST_71  H48  C14  C13  C18  180.00   0.0  0
 J6J  CONST_72  H51  C18  C17  C16  180.00   0.0  0
 J6J  CONST_73  H56  C23  C22  C20  180.00   0.0  0
 J6J  CONST_74  H45  C6   C7   C20    0.00   0.0  0
 J6J  CONST_75  H57  C26  C20  C22  180.00   0.0  0
 J6J  CONST_76  H55  C22  C23  C24  180.00   0.0  0
 J6J  CONST_77  H65  C38  N39  C34  180.00   0.0  0
 J6J  CONST_78  H64  C36  N35  C34  180.00   0.0  0
 J6J  CONST_79  H46  C9   C5   O1     0.00   0.0  0
 J6J  CONST_80  C31  N28  C27  C25  180.00   0.0  0
 J6J  CONST_81  C40  N30  C8   C7   180.00   0.0  0
 J6J  CONST_82  C40  N30  C8   C9     0.00   0.0  0
 J6J  CONST_84  C3   C10  N12  C21  180.00   0.0  0
 J6J  CONST_85  C31  N28  C27  O29    0.00   0.0  0
 J6J  CONST_86  H47  N12  C10  C3     0.00   0.0  0
 J6J  CONST_87  H58  N28  C27  C25    0.00   0.0  0
 J6J  CONST_88  O11  C10  N12  C21    0.00   0.0  0
 J6J  Var_01    C32  C33  C31  C34  107.14  30.0  1
 J6J  Var_02    N39  C34  C31  C33  -27.17  30.0  1
 J6J  Var_03    N28  C27  C25  C24  131.46  30.0  2
 J6J  Var_04    C27  N28  C31  C34   74.48  30.0  3
 J6J  Var_05    O11  C10  C3   C2   145.60  30.0  2
 J6J  Var_06    C41  C40  N30  C8   177.92  30.0  3
 J6J  Var_07    H71  C44  O43  C24  -61.86  30.0  3
 J6J  Var_08    H54  C21  N12  C10  -58.12  30.0  3
 J6J  Var_09    H69  C41  C40  N30  -59.33  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
 J6J  chir_01  C31  C34  N28  C32  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
 J6J  plan-1  C13  0.020
 J6J  plan-1  C18  0.020
 J6J  plan-1  C17  0.020
 J6J  plan-1  C16  0.020
 J6J  plan-1  C15  0.020
 J6J  plan-1  C2   0.020
 J6J  plan-1  C14  0.020
 J6J  plan-1  F19  0.020
 J6J  plan-1  H51  0.020
 J6J  plan-1  H50  0.020
 J6J  plan-1  H49  0.020
 J6J  plan-1  H48  0.020
 J6J  plan-2  C20  0.020
 J6J  plan-2  C22  0.020
 J6J  plan-2  C23  0.020
 J6J  plan-2  C24  0.020
 J6J  plan-2  C7   0.020
 J6J  plan-2  C25  0.020
 J6J  plan-2  C26  0.020
 J6J  plan-2  O43  0.020
 J6J  plan-2  H55  0.020
 J6J  plan-2  H56  0.020
 J6J  plan-2  H57  0.020
 J6J  plan-2  C27  0.020
 J6J  plan-3  C34  0.020
 J6J  plan-3  C31  0.020
 J6J  plan-3  N35  0.020
 J6J  plan-3  C36  0.020
 J6J  plan-3  C37  0.020
 J6J  plan-3  C38  0.020
 J6J  plan-3  N39  0.020
 J6J  plan-3  F42  0.020
 J6J  plan-3  H64  0.020
 J6J  plan-3  H65  0.020
 J6J  plan-4  C13  0.020
 J6J  plan-4  C20  0.020
 J6J  plan-4  O1   0.020
 J6J  plan-4  C2   0.020
 J6J  plan-4  C3   0.020
 J6J  plan-4  C4   0.020
 J6J  plan-4  C5   0.020
 J6J  plan-4  C6   0.020
 J6J  plan-4  C7   0.020
 J6J  plan-4  C8   0.020
 J6J  plan-4  C9   0.020
 J6J  plan-4  C10  0.020
 J6J  plan-4  N30  0.020
 J6J  plan-4  H45  0.020
 J6J  plan-4  H46  0.020
 J6J  plan-5  C25  0.020
 J6J  plan-5  N28  0.020
 J6J  plan-5  O29  0.020
 J6J  plan-5  C31  0.020
 J6J  plan-5  H58  0.020
 J6J  plan-5  C27  0.020
 J6J  plan-6  C8   0.020
 J6J  plan-6  N30  0.020
 J6J  plan-6  C40  0.020
 J6J  plan-6  H59  0.020
 J6J  plan-7  C21  0.020
 J6J  plan-7  C3   0.020
 J6J  plan-7  C10  0.020
 J6J  plan-7  O11  0.020
 J6J  plan-7  N12  0.020
 J6J  plan-7  H47  0.020

