# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 10:39:15 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6
#
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
 71H  71H  ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide  ligand  84  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_71H
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
 71H  N1   N  NT    0  -0.440    0.1267   0.8812   0.0192
 71H  N3   N  N     0  -0.485    3.6353  -3.3937  -0.5055
 71H  C4   C  CH2   0  -0.277    1.8102   2.5852  -0.5389
 71H  C5   C  CH2   0  -0.365    0.4914   1.9212  -0.9299
 71H  C6   C  CH2   0  -0.430   -0.5970   1.3029   1.2106
 71H  C7   C  CT    0   0.108   -2.0783   1.1138   1.0678
 71H  C8   C  CH2   0  -0.455   -2.9899   1.6729  -0.0478
 71H  C10  C  CH2   0  -0.422   -2.8564  -0.2122   0.9459
 71H  C13  C  CR16  0  -0.328   -6.0791   1.1697  -0.3298
 71H  C15  C  CR6   0  -0.215   -8.1585   0.4136   0.6069
 71H  C17  C  CR16  0  -0.319   -6.1103   0.1435   1.8337
 71H  C21  C  CR56  0   0.394    1.1423  -3.2661  -1.5614
 71H  C22  C  CR15  0  -0.250   -0.2016  -3.4175  -2.0968
 71H  C24  C  CH2   0  -0.524    0.7743  -5.5326  -1.8628
 71H  C26  C  CR6   0   0.446    3.0571  -4.5966  -0.8900
 71H  C28  C  CH2   0  -0.606    5.4409  -1.3575   0.3847
 71H  C32  C  CR6   0   0.520    7.5090   2.1821   1.5429
 71H  C31  C  CR16  0  -0.393    7.5092   1.8128   0.2112
 71H  C30  C  CR16  0  -0.251    6.8431   0.6531  -0.1532
 71H  C33  C  CR16  0  -0.397    6.8713   1.4346   2.5137
 71H  C34  C  CR16  0  -0.264    6.2087   0.2787   2.1286
 71H  C29  C  CR6   0   0.072    6.1919  -0.1275   0.7980
 71H  C27  C  CR6   0   0.351    3.0339  -2.2695  -0.6699
 71H  O1   O  O     0  -0.481    3.6698  -5.6495  -0.7578
 71H  C25  C  CR56  0  -0.201    1.7293  -4.4841  -1.4124
 71H  C23  C  CR15  0  -0.229   -0.4181  -4.7315  -2.2709
 71H  N2   N  NR6   0  -0.535    1.8038  -2.1161  -1.2434
 71H  C19  C  C     0   0.569    0.4836  -0.4062  -0.1022
 71H  O    O  O     0  -0.473    0.2397  -1.2593   0.7349
 71H  N    N  NT    0  -0.414    2.1718   3.6634  -1.4363
 71H  C2   C  CH2   0  -0.289    1.4443   4.8872  -1.1209
 71H  C3   C  CH3   0  -0.665    1.3597   5.8467  -2.2961
 71H  C1   C  CH2   0  -0.289    3.6153   3.8773  -1.4537
 71H  C    C  CH3   0  -0.656    4.3553   2.8694  -2.3173
 71H  C11  C  CH2   0  -0.438   -3.1514   1.5683   2.0783
 71H  C9   C  CT    0   0.046   -3.9245   0.9086   0.9118
 71H  C12  C  CR6   0   0.079   -5.3909   0.7410   0.7994
 71H  C16  C  CR16  0  -0.258   -7.4810  -0.0197   1.7438
 71H  F2   F  F     0  -0.310  -10.0856  -0.8295   1.1360
 71H  F1   F  F     0  -0.316  -10.2587   1.3117   1.1561
 71H  F    F  F     0  -0.306  -10.1044   0.2671  -0.7161
 71H  C14  C  CR16  0  -0.257   -7.4539   1.0105  -0.4300
 71H  H1   H  HCH2  0   0.217    1.7579   2.9214   0.5104
 71H  H2   H  HCH2  0   0.232    2.5889   1.8206  -0.5643
 71H  H3   H  HCH2  0   0.273    0.5558   1.5259  -1.9433
 71H  H4   H  HCH2  0   0.271   -0.3237   2.6464  -0.9544
 71H  H5   H  HCH2  0   0.263   -0.2290   0.7620   2.0831
 71H  H6   H  HCH2  0   0.258   -0.3790   2.3598   1.3791
 71H  H7   H  HCH2  0   0.236   -3.1108   2.7581  -0.0863
 71H  H8   H  HCH2  0   0.237   -2.8570   1.2516  -1.0470
 71H  H9   H  HCH2  0   0.231   -2.7320  -0.7860   0.0260
 71H  H10  H  HCH2  0   0.234   -2.8583  -0.8597   1.8246
 71H  H11  H  HCR6  0   0.258   -5.5394   1.6355  -1.1448
 71H  H12  H  HCR6  0   0.253   -5.5932  -0.1997   2.7211
 71H  H13  H  HCH2  0   0.313    1.9348  -0.1079  -1.7466
 71H  H14  H  HCH2  0   0.343    0.4506  -0.8743  -2.2006
 71H  H15  H  HCR5  0   0.279   -0.9000  -2.6213  -2.3073
 71H  H16  H  HCH2  0   0.288    1.1633  -6.1254  -2.6975
 71H  H17  H  HCH2  0   0.287    0.5269  -6.2504  -1.0740
 71H  H18  H  HCH2  0   0.310    5.9076  -1.8612  -0.4601
 71H  H19  H  HCH2  0   0.308    5.3317  -2.0693   1.2004
 71H  H20  H  HCR6  0   0.282    8.0203   2.4166  -0.5271
 71H  H21  H  HCR6  0   0.268    6.8330   0.3549  -1.1944
 71H  H22  H  HCR6  0   0.283    6.8888   1.7470   3.5494
 71H  H23  H  HCR6  0   0.270    5.7014  -0.3142   2.8796
 71H  H24  H  HCR5  0   0.276   -1.3302  -5.1704  -2.6466
 71H  H26  H  HCH2  0   0.227    0.4260   4.6211  -0.8298
 71H  H27  H  HCH2  0   0.201    1.8821   5.3955  -0.2465
 71H  H28  H  HCH3  0   0.225    2.3408   6.1817  -2.6337
 71H  H29  H  HCH3  0   0.222    0.8546   5.3779  -3.1406
 71H  H30  H  HCH3  0   0.227    0.7940   6.7353  -2.0142
 71H  H31  H  HCH2  0   0.233    3.8115   4.8742  -1.8504
 71H  H32  H  HCH2  0   0.199    4.0279   3.8754  -0.4321
 71H  H33  H  HCH3  0   0.214    4.2152   1.8413  -1.9794
 71H  H34  H  HCH3  0   0.222    4.0228   2.9315  -3.3538
 71H  H35  H  HCH3  0   0.224    5.4274   3.0682  -2.2916
 71H  H36  H  HCH2  0   0.237   -3.1734   1.0485   3.0383
 71H  H37  H  HCH2  0   0.237   -3.2885   2.6450   2.1993
 71H  H38  H  HCR6  0   0.272   -8.0108  -0.4861   2.5640
 71H  H39  H  HCR6  0   0.271   -7.9590   1.3589  -1.3207
 71H  C18  C  CT    0   1.049   -9.6459   0.2865   0.5402
 71H  C20  C  CH2   0  -0.518    1.1865  -0.8190  -1.3979
 71H  S    S  S2    0   0.058    3.7911  -0.7810  -0.1246
 71H  F3   F  F     0  -0.314    8.1517   3.3036   1.9042

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
 71H  C23  C22  double    1.343  0.020  1.343
 71H  C23  C24  single    1.493  0.020  1.493
 71H  C22  C21  single    1.454  0.020  1.454
 71H  C24  C25  single    1.488  0.020  1.488
 71H  C21  C25  double    1.360  0.020  1.360
 71H  C21  N2   single    1.364  0.020  1.364
 71H  C25  C26  single    1.431  0.020  1.431
 71H  C26  O1   double    1.225  0.020  1.225
 71H  C26  N3   single    1.389  0.020  1.389
 71H  N2   C27  single    1.366  0.020  1.366
 71H  N2   C20  single    1.445  0.020  1.445
 71H  N3   C27  double    1.286  0.020  1.286
 71H  C27  S    single    1.757  0.020  1.757
 71H  C20  C19  single    1.531  0.020  1.531
 71H  S    C28  single    1.820  0.020  1.820
 71H  C28  C29  single    1.499  0.020  1.499
 71H  C34  C33  aromatic  1.387  0.020  1.387
 71H  C34  C29  aromatic  1.391  0.020  1.391
 71H  C8   C7   single    1.545  0.020  1.545
 71H  C8   C9   single    1.542  0.020  1.542
 71H  C6   C7   single    1.500  0.020  1.500
 71H  C6   N1   single    1.456  0.020  1.456
 71H  C33  C32  aromatic  1.381  0.020  1.381
 71H  C29  C30  aromatic  1.392  0.020  1.392
 71H  C19  N1   single    1.341  0.020  1.341
 71H  C19  O    double    1.220  0.020  1.220
 71H  C10  C7   single    1.542  0.020  1.542
 71H  C10  C9   single    1.549  0.020  1.549
 71H  C7   C11  single    1.543  0.020  1.543
 71H  N1   C5   single    1.454  0.020  1.454
 71H  C9   C12  single    1.480  0.020  1.480
 71H  C9   C11  single    1.547  0.020  1.547
 71H  C12  C17  aromatic  1.394  0.020  1.394
 71H  C12  C13  aromatic  1.390  0.020  1.390
 71H  C32  F3   single    1.342  0.020  1.342
 71H  C32  C31  aromatic  1.382  0.020  1.382
 71H  C30  C31  aromatic  1.386  0.020  1.386
 71H  C17  C16  aromatic  1.383  0.020  1.383
 71H  C13  C14  aromatic  1.388  0.020  1.388
 71H  C16  C15  aromatic  1.393  0.020  1.393
 71H  C5   C4   single    1.527  0.020  1.527
 71H  C4   N    single    1.449  0.020  1.449
 71H  F2   C18  single    1.339  0.020  1.339
 71H  C14  C15  aromatic  1.388  0.020  1.388
 71H  C15  C18  single    1.494  0.020  1.494
 71H  C18  F1   single    1.344  0.020  1.344
 71H  C18  F    single    1.337  0.020  1.337
 71H  N    C1   single    1.459  0.020  1.459
 71H  N    C2   single    1.458  0.020  1.458
 71H  C3   C2   single    1.519  0.020  1.519
 71H  C1   C    single    1.520  0.020  1.520
 71H  C4   H1   single    0.970  0.020  1.090
 71H  C4   H2   single    0.970  0.020  1.090
 71H  C5   H3   single    0.970  0.020  1.090
 71H  C5   H4   single    0.970  0.020  1.090
 71H  C6   H5   single    0.970  0.020  1.090
 71H  C6   H6   single    0.970  0.020  1.090
 71H  C8   H7   single    0.970  0.020  1.090
 71H  C8   H8   single    0.970  0.020  1.090
 71H  C10  H9   single    0.970  0.020  1.090
 71H  C10  H10  single    0.970  0.020  1.090
 71H  C13  H11  single    0.930  0.020  1.080
 71H  C17  H12  single    0.930  0.020  1.080
 71H  C20  H13  single    0.970  0.020  1.090
 71H  C20  H14  single    0.970  0.020  1.090
 71H  C22  H15  single    0.930  0.020  1.080
 71H  C24  H16  single    0.970  0.020  1.090
 71H  C24  H17  single    0.970  0.020  1.090
 71H  C28  H18  single    0.970  0.020  1.090
 71H  C28  H19  single    0.970  0.020  1.090
 71H  C31  H20  single    0.930  0.020  1.080
 71H  C30  H21  single    0.930  0.020  1.080
 71H  C33  H22  single    0.930  0.020  1.080
 71H  C34  H23  single    0.930  0.020  1.080
 71H  C23  H24  single    0.930  0.020  1.080
 71H  C2   H26  single    0.970  0.020  1.090
 71H  C2   H27  single    0.970  0.020  1.090
 71H  C3   H28  single    0.970  0.020  1.090
 71H  C3   H29  single    0.970  0.020  1.090
 71H  C3   H30  single    0.970  0.020  1.090
 71H  C1   H31  single    0.970  0.020  1.090
 71H  C1   H32  single    0.970  0.020  1.090
 71H  C    H33  single    0.970  0.020  1.090
 71H  C    H34  single    0.970  0.020  1.090
 71H  C    H35  single    0.970  0.020  1.090
 71H  C11  H36  single    0.970  0.020  1.090
 71H  C11  H37  single    0.970  0.020  1.090
 71H  C16  H38  single    0.930  0.020  1.080
 71H  C14  H39  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
 71H  C19  N1   C6   118.95  3.000
 71H  C19  N1   C5   124.09  3.000
 71H  C6   N1   C5   116.84  3.000
 71H  C27  N3   C26  121.82  3.000
 71H  H2   C4   H1   105.63  3.000
 71H  H2   C4   N    109.20  3.000
 71H  H1   C4   N    111.98  3.000
 71H  H2   C4   C5   107.79  3.000
 71H  H1   C4   C5   109.58  3.000
 71H  N    C4   C5   112.36  3.000
 71H  H4   C5   H3   105.33  3.000
 71H  H4   C5   C4   111.21  3.000
 71H  H3   C5   C4   110.17  3.000
 71H  H4   C5   N1   107.61  3.000
 71H  H3   C5   N1   111.24  3.000
 71H  C4   C5   N1   111.12  3.000
 71H  H6   C6   H5   106.81  3.000
 71H  H6   C6   C7   109.50  3.000
 71H  H5   C6   C7   110.30  3.000
 71H  H6   C6   N1   107.89  3.000
 71H  H5   C6   N1   110.07  3.000
 71H  C7   C6   N1   112.11  3.000
 71H  C11  C7   C10   87.37  3.000
 71H  C11  C7   C8    87.47  3.000
 71H  C10  C7   C8    87.50  3.000
 71H  C11  C7   C6   125.98  3.000
 71H  C10  C7   C6   127.89  3.000
 71H  C8   C7   C6   127.27  3.000
 71H  H8   C8   H7   111.36  3.000
 71H  H8   C8   C9   116.85  3.000
 71H  H7   C8   C9   116.56  3.000
 71H  H8   C8   C7   116.68  3.000
 71H  H7   C8   C7   116.75  3.000
 71H  C9   C8   C7    74.28  3.000
 71H  H10  C10  H9   111.53  3.000
 71H  H10  C10  C9   116.47  3.000
 71H  H9   C10  C9   116.15  3.000
 71H  H10  C10  C7   116.57  3.000
 71H  H9   C10  C7   117.47  3.000
 71H  C9   C10  C7    74.18  3.000
 71H  H11  C13  C14  119.26  3.000
 71H  H11  C13  C12  119.82  3.000
 71H  C14  C13  C12  120.91  3.000
 71H  C14  C15  C18  120.55  3.000
 71H  C18  C15  C16  119.62  3.000
 71H  C14  C15  C16  119.77  3.000
 71H  H12  C17  C16  119.27  3.000
 71H  H12  C17  C12  119.83  3.000
 71H  C16  C17  C12  120.90  3.000
 71H  N2   C21  C25  121.34  3.000
 71H  N2   C21  C22  128.43  3.000
 71H  C25  C21  C22  110.23  3.000
 71H  H15  C22  C23  126.29  3.000
 71H  H15  C22  C21  126.34  3.000
 71H  C23  C22  C21  107.37  3.000
 71H  H17  C24  H16  105.93  3.000
 71H  H17  C24  C23  111.60  3.000
 71H  H16  C24  C23  111.46  3.000
 71H  H17  C24  C25  112.89  3.000
 71H  H16  C24  C25  112.59  3.000
 71H  C23  C24  C25  102.54  3.000
 71H  C25  C26  O1   124.80  3.000
 71H  O1   C26  N3   120.41  3.000
 71H  C25  C26  N3   114.78  3.000
 71H  H19  C28  H18  108.79  3.000
 71H  H19  C28  S    109.03  3.000
 71H  H18  C28  S    108.54  3.000
 71H  H19  C28  C29  112.35  3.000
 71H  H18  C28  C29  112.26  3.000
 71H  S    C28  C29  105.74  3.000
 71H  C33  C32  C31  122.19  3.000
 71H  C31  C32  F3   118.86  3.000
 71H  C33  C32  F3   118.95  3.000
 71H  H20  C31  C30  120.97  3.000
 71H  H20  C31  C32  120.56  3.000
 71H  C30  C31  C32  118.48  3.000
 71H  H21  C30  C29  119.87  3.000
 71H  H21  C30  C31  119.18  3.000
 71H  C29  C30  C31  120.95  3.000
 71H  H22  C33  C34  120.94  3.000
 71H  H22  C33  C32  120.61  3.000
 71H  C34  C33  C32  118.45  3.000
 71H  H23  C34  C29  119.85  3.000
 71H  H23  C34  C33  119.18  3.000
 71H  C29  C34  C33  120.97  3.000
 71H  C34  C29  C30  118.95  3.000
 71H  C30  C29  C28  120.40  3.000
 71H  C34  C29  C28  120.61  3.000
 71H  N2   C27  S    115.04  3.000
 71H  S    C27  N3   119.98  3.000
 71H  N2   C27  N3   124.97  3.000
 71H  C26  C25  C24  130.58  3.000
 71H  C26  C25  C21  120.71  3.000
 71H  C24  C25  C21  108.71  3.000
 71H  H24  C23  C24  123.47  3.000
 71H  H24  C23  C22  125.38  3.000
 71H  C24  C23  C22  111.14  3.000
 71H  C27  N2   C21  116.09  3.000
 71H  C27  N2   C20  122.04  3.000
 71H  C21  N2   C20  121.65  3.000
 71H  O    C19  C20  118.95  3.000
 71H  O    C19  N1   123.77  3.000
 71H  C20  C19  N1   117.23  3.000
 71H  C1   N    C2   111.90  3.000
 71H  C2   N    C4   111.48  3.000
 71H  C1   N    C4   111.31  3.000
 71H  H27  C2   H26  105.74  3.000
 71H  H27  C2   C3   110.15  3.000
 71H  H26  C2   C3   107.95  3.000
 71H  H27  C2   N    111.13  3.000
 71H  H26  C2   N    108.57  3.000
 71H  C3   C2   N    112.99  3.000
 71H  H30  C3   H29  108.08  3.000
 71H  H30  C3   H28  107.25  3.000
 71H  H29  C3   H28  108.01  3.000
 71H  H30  C3   C2   110.10  3.000
 71H  H29  C3   C2   110.69  3.000
 71H  H28  C3   C2   112.55  3.000
 71H  H32  C1   H31  105.75  3.000
 71H  H32  C1   C    110.09  3.000
 71H  H31  C1   C    108.18  3.000
 71H  H32  C1   N    111.04  3.000
 71H  H31  C1   N    108.44  3.000
 71H  C    C1   N    113.04  3.000
 71H  H35  C    H34  108.17  3.000
 71H  H35  C    H33  106.90  3.000
 71H  H34  C    H33  107.98  3.000
 71H  H35  C    C1   110.15  3.000
 71H  H34  C    C1   110.73  3.000
 71H  H33  C    C1   112.73  3.000
 71H  H37  C11  H36  111.67  3.000
 71H  H37  C11  C9   116.18  3.000
 71H  H36  C11  C9   116.73  3.000
 71H  H37  C11  C7   116.77  3.000
 71H  H36  C11  C7   116.72  3.000
 71H  C9   C11  C7    74.22  3.000
 71H  C12  C9   C11  126.92  3.000
 71H  C11  C9   C10   86.98  3.000
 71H  C12  C9   C10  127.08  3.000
 71H  C11  C9   C8    87.42  3.000
 71H  C12  C9   C8   127.53  3.000
 71H  C10  C9   C8    87.38  3.000
 71H  C9   C12  C17  120.21  3.000
 71H  C17  C12  C13  118.64  3.000
 71H  C9   C12  C13  121.15  3.000
 71H  H38  C16  C17  119.13  3.000
 71H  H38  C16  C15  120.98  3.000
 71H  C17  C16  C15  119.89  3.000
 71H  H39  C14  C15  121.10  3.000
 71H  H39  C14  C13  119.02  3.000
 71H  C15  C14  C13  119.88  3.000
 71H  F    C18  F1   106.57  3.000
 71H  F    C18  F2   107.05  3.000
 71H  F1   C18  F2   106.39  3.000
 71H  F    C18  C15  112.60  3.000
 71H  F1   C18  C15  111.62  3.000
 71H  F2   C18  C15  112.20  3.000
 71H  H14  C20  H13  105.13  3.000
 71H  H14  C20  C19  109.08  3.000
 71H  H13  C20  C19  114.22  3.000
 71H  H14  C20  N2   108.75  3.000
 71H  H13  C20  N2   109.07  3.000
 71H  C19  C20  N2   110.35  3.000
 71H  C27  S    C28  102.07  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
 71H  CONST_01  C16  C17  C12  C13     0.00   0.0  0
 71H  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 71H  CONST_03  C12  C17  C16  C15     0.00   0.0  0
 71H  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 71H  CONST_05  C14  C13  C12  C17     0.00   0.0  0
 71H  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 71H  CONST_07  C29  C34  C33  C32     0.00   0.0  0
 71H  CONST_08  C29  C30  C31  C32     0.00   0.0  0
 71H  CONST_09  C34  C33  C32  C31     0.00   0.0  0
 71H  CONST_10  C34  C29  C30  C31     0.00   0.0  0
 71H  CONST_11  C33  C34  C29  C30     0.00   0.0  0
 71H  CONST_12  C33  C32  C31  C30     0.00   0.0  0
 71H  CONST_13  C16  C17  C12  C9    180.00   0.0  0
 71H  CONST_14  C14  C13  C12  C9    180.00   0.0  0
 71H  CONST_15  C21  N2   C27  N3      0.00   0.0  0
 71H  CONST_16  N2   C27  N3   C26     0.00   0.0  0
 71H  CONST_17  C18  C15  C14  C13   180.00   0.0  0
 71H  CONST_18  C18  C15  C16  C17   180.00   0.0  0
 71H  CONST_19  C33  C34  C29  C28   180.00   0.0  0
 71H  CONST_20  C31  C30  C29  C28   180.00   0.0  0
 71H  CONST_21  C34  C33  C32  F3    180.00   0.0  0
 71H  CONST_22  C30  C31  C32  F3    180.00   0.0  0
 71H  CONST_23  C20  N2   C27  N3    180.00   0.0  0
 71H  CONST_24  S    C27  N2   C21   180.00   0.0  0
 71H  CONST_25  S    C27  N3   C26   180.00   0.0  0
 71H  CONST_26  H12  C17  C12  C13   180.00   0.0  0
 71H  CONST_27  H11  C13  C14  C15   180.00   0.0  0
 71H  CONST_28  H23  C34  C33  C32   180.00   0.0  0
 71H  CONST_29  H21  C30  C31  C32   180.00   0.0  0
 71H  CONST_30  H22  C33  C32  C31   180.00   0.0  0
 71H  CONST_31  H20  C31  C32  C33   180.00   0.0  0
 71H  CONST_32  H38  C16  C17  C12   180.00   0.0  0
 71H  CONST_33  H39  C14  C13  C12   180.00   0.0  0
 71H  CONST_34  S    C27  N2   C20     0.00   0.0  0
 71H  CONST_35  C20  C19  N1   C5      0.00   0.0  0
 71H  CONST_36  O    C19  N1   C5    180.00   0.0  0
 71H  CONST_37  C20  C19  N1   C6    180.00   0.0  0
 71H  CONST_38  O    C19  N1   C6      0.00   0.0  0
 71H  Var_01    C10  C9   C8   C7    -43.55  30.0  3
 71H  Var_02    C17  C12  C9   C8   -172.86  30.0  2
 71H  Var_03    C19  C20  N2   C21    91.40  30.0  3
 71H  Var_04    N2   C27  S    C28  -173.79  30.0  1
 71H  Var_05    S    C28  C29  C30   -84.33  30.0  2
 71H  Var_06    F2   C18  C15  C16   -36.21  30.0  2
 71H  Var_07    N2   C20  C19  N1    165.32  30.0  3
 71H  Var_08    C7   C6   N1   C5     97.35  30.0  1
 71H  Var_09    N    C4   C5   N1   -177.63  30.0  3
 71H  Var_10    C6   N1   C5   C4     85.25  30.0  2
 71H  Var_11    C    C1   N    C4     79.09  30.0  3
 71H  Var_12    C3   C2   N    C4   -157.63  30.0  3
 71H  Var_13    C1   N    C4   C5   -154.31  30.0  3
 71H  Var_14    H33  C    C1   N     -60.34  30.0  3
 71H  Var_15    H28  C3   C2   N     -61.34  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
 71H  chir_01  C7  C6  C10  C11  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
 71H  plan-1  C28  0.020
 71H  plan-1  C32  0.020
 71H  plan-1  C31  0.020
 71H  plan-1  C30  0.020
 71H  plan-1  C33  0.020
 71H  plan-1  C34  0.020
 71H  plan-1  C29  0.020
 71H  plan-1  H20  0.020
 71H  plan-1  H21  0.020
 71H  plan-1  H22  0.020
 71H  plan-1  H23  0.020
 71H  plan-1  F3   0.020
 71H  plan-2  C13  0.020
 71H  plan-2  C15  0.020
 71H  plan-2  C17  0.020
 71H  plan-2  C9   0.020
 71H  plan-2  C12  0.020
 71H  plan-2  C16  0.020
 71H  plan-2  C14  0.020
 71H  plan-2  H11  0.020
 71H  plan-2  H12  0.020
 71H  plan-2  H38  0.020
 71H  plan-2  H39  0.020
 71H  plan-2  C18  0.020
 71H  plan-3  N1   0.020
 71H  plan-3  C5   0.020
 71H  plan-3  C6   0.020
 71H  plan-3  C19  0.020
 71H  plan-3  O    0.020
 71H  plan-3  C20  0.020
 71H  plan-4  N3   0.020
 71H  plan-4  C21  0.020
 71H  plan-4  C22  0.020
 71H  plan-4  C24  0.020
 71H  plan-4  C26  0.020
 71H  plan-4  C27  0.020
 71H  plan-4  O1   0.020
 71H  plan-4  C25  0.020
 71H  plan-4  C23  0.020
 71H  plan-4  N2   0.020
 71H  plan-4  H15  0.020
 71H  plan-4  H16  0.020
 71H  plan-4  H17  0.020
 71H  plan-4  H24  0.020
 71H  plan-4  C20  0.020
 71H  plan-4  S    0.020

