# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 21:00:43 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
#
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
 5WF  5WF  4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide  ligand  70  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5WF
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
 5WF  O38  O  O     0  -0.494    8.6568  -1.4205  -1.4319
 5WF  C36  C  C     0   0.586    7.6728  -1.1643  -0.7497
 5WF  C37  C  CT    0  -0.314    7.8732  -0.7605   0.6992
 5WF  C42  C  CH3   0  -0.652    7.8903   0.7600   0.8220
 5WF  C41  C  CH2   0  -0.118    9.0913  -1.4185   1.3660
 5WF  O40  O  O2    0  -0.507    8.3040  -1.8184   2.4949
 5WF  C39  C  CH2   0  -0.139    7.0941  -1.4774   1.8206
 5WF  N34  N  NT    0  -0.456    6.4182  -1.2053  -1.2475
 5WF  C33  C  CH2   0  -0.317    6.1821  -1.5512  -2.6424
 5WF  C32  C  CH2   0  -0.447    5.5949  -0.3669  -3.3962
 5WF  C31  C  CH2   0  -0.418    4.3242   0.1345  -2.7221
 5WF  C35  C  CH2   0  -0.292    5.2200  -0.7817  -0.5547
 5WF  C29  C  CH1   0  -0.397    4.5845   0.4378  -1.2457
 5WF  C27  C  CR5   0   0.522    3.3352   0.8080  -0.5227
 5WF  N26  N  N     0  -0.543    3.2184   1.8504   0.3326
 5WF  C22  C  CR16  0  -0.103    4.1129   2.8425   0.6885
 5WF  C21  C  CR16  0  -0.139    3.6998   3.7425   1.6014
 5WF  C25  C  CR56  0   0.257    1.9366   1.8234   0.8567
 5WF  C23  C  CR6   0   0.363    1.6348   2.7826   1.8843
 5WF  N30  N  NH2   0  -0.826    0.4403   2.7415   2.5108
 5WF  N20  N  N     0  -0.450    2.4885   3.7132   2.2217
 5WF  N28  N  N     0  -0.439    2.2090   0.1324  -0.5755
 5WF  C24  C  CR5   0   0.111    1.3221   0.7385   0.2459
 5WF  C3   C  CR6   0   0.009   -0.0438   0.2251   0.3577
 5WF  C2   C  CR16  0  -0.320   -1.1518   1.0719   0.3729
 5WF  C4   C  CR16  0  -0.277   -0.2602  -1.1550   0.3945
 5WF  C5   C  CR16  0  -0.251   -1.5402  -1.6678   0.4734
 5WF  C6   C  CR6   0  -0.067   -2.6468  -0.8189   0.4912
 5WF  C1   C  CR16  0  -0.273   -2.4362   0.5568   0.4441
 5WF  C7   C  C     0   0.538   -4.0009  -1.4408   0.5941
 5WF  O8   O  O     0  -0.429   -4.1512  -2.5469   1.0675
 5WF  N9   N  NH1   0  -0.754   -5.0181  -0.6707   0.0974
 5WF  C15  C  CR6   0   0.566   -6.3815  -0.9296   0.0880
 5WF  N10  N  N     0  -0.417   -6.8664  -1.9405   0.7849
 5WF  C14  C  CR16  0  -0.446   -7.1904  -0.0682  -0.6627
 5WF  C13  C  CR6   0  -0.077   -8.5496  -0.3006  -0.6751
 5WF  C16  C  CT    0   1.064   -9.4439   0.5709  -1.5080
 5WF  F19  F  F     0  -0.300  -10.6984   0.5805  -1.0543
 5WF  F18  F  F     0  -0.303   -9.0205   1.8373  -1.5387
 5WF  F17  F  F     0  -0.309   -9.4841   0.1390  -2.7746
 5WF  C12  C  CR16  0  -0.374   -9.0701  -1.3709   0.0428
 5WF  C11  C  CR16  0  -0.043   -8.1766  -2.1503   0.7537
 5WF  H1   H  HCH3  0   0.224    6.9330   1.2073   0.5515
 5WF  H2   H  HCH3  0   0.254    8.1117   1.0592   1.8471
 5WF  H3   H  HCH3  0   0.254    8.6540   1.1900   0.1731
 5WF  H4   H  HCH2  0   0.223    9.4974  -2.2749   0.8221
 5WF  H5   H  HCH2  0   0.228    9.9108  -0.7481   1.6388
 5WF  H6   H  HCH2  0   0.232    6.4335  -0.8487   2.4264
 5WF  H7   H  HCH2  0   0.228    6.5376  -2.3636   1.4949
 5WF  H8   H  HCH2  0   0.270    7.1138  -1.8799  -3.0928
 5WF  H9   H  HCH2  0   0.244    5.4833  -2.3942  -2.6711
 5WF  H10  H  HCH2  0   0.232    6.3379   0.4344  -3.4454
 5WF  H11  H  HCH2  0   0.248    5.3802  -0.6677  -4.4232
 5WF  H12  H  HCH2  0   0.255    3.9513   1.0296  -3.2233
 5WF  H13  H  HCH2  0   0.235    3.5422  -0.6262  -2.8002
 5WF  H14  H  HCH2  0   0.265    4.4980  -1.6047  -0.5517
 5WF  H15  H  HCH2  0   0.272    5.4265  -0.5430   0.4845
 5WF  H16  H  HCH1  0   0.274    5.2994   1.2651  -1.1886
 5WF  H17  H  HCR6  0   0.300    5.0801   2.8583   0.2141
 5WF  H18  H  HCR6  0   0.271    4.3702   4.5396   1.8944
 5WF  H19  H  HNH2  0   0.407   -0.0797   1.8809   2.5386
 5WF  H20  H  HNH2  0   0.398    0.3494   3.3197   3.3309
 5WF  H21  H  HCR6  0   0.275   -1.0199   2.1437   0.3097
 5WF  H22  H  HCR6  0   0.259    0.5852  -1.8297   0.3738
 5WF  H23  H  HCR6  0   0.265   -1.6813  -2.7394   0.5157
 5WF  H24  H  HCR6  0   0.266   -3.2616   1.2568   0.4742
 5WF  H25  H  HNH1  0   0.431   -4.7490   0.1581  -0.4098
 5WF  H26  H  HCR6  0   0.300   -6.7469   0.7530  -1.2104
 5WF  H27  H  HCR6  0   0.287  -10.1253  -1.6006   0.0651
 5WF  H28  H  HCR6  0   0.278   -8.5389  -2.9897   1.3352

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
 5WF  N20  C21  aromatic  1.361  0.020  1.361
 5WF  N20  C23  aromatic  1.307  0.020  1.307
 5WF  C1   C2   aromatic  1.386  0.020  1.386
 5WF  C1   C6   aromatic  1.392  0.020  1.392
 5WF  C2   C3   aromatic  1.395  0.020  1.395
 5WF  C21  C22  aromatic  1.347  0.020  1.347
 5WF  N30  C23  single    1.349  0.020  1.349
 5WF  F18  C16  single    1.336  0.020  1.336
 5WF  C23  C25  aromatic  1.438  0.020  1.438
 5WF  O8   C7   double    1.212  0.020  1.212
 5WF  F19  C16  single    1.334  0.020  1.334
 5WF  C22  N26  aromatic  1.382  0.020  1.382
 5WF  C25  N26  aromatic  1.385  0.020  1.385
 5WF  C25  C24  aromatic  1.388  0.020  1.388
 5WF  N26  C27  aromatic  1.353  0.020  1.353
 5WF  C16  F17  single    1.339  0.020  1.339
 5WF  C16  C13  single    1.501  0.020  1.501
 5WF  C24  C3   single    1.463  0.020  1.463
 5WF  C24  N28  aromatic  1.352  0.020  1.352
 5WF  C6   C7   single    1.494  0.020  1.494
 5WF  C6   C5   aromatic  1.395  0.020  1.395
 5WF  C3   C4   aromatic  1.397  0.020  1.397
 5WF  C7   N9   single    1.369  0.020  1.369
 5WF  C27  N28  aromatic  1.314  0.020  1.314
 5WF  C27  C29  single    1.490  0.020  1.490
 5WF  C31  C29  single    1.530  0.020  1.530
 5WF  C31  C32  single    1.523  0.020  1.523
 5WF  C14  C13  aromatic  1.379  0.020  1.379
 5WF  C14  C15  aromatic  1.400  0.020  1.400
 5WF  C29  C35  single    1.539  0.020  1.539
 5WF  C32  C33  single    1.522  0.020  1.522
 5WF  C13  C12  aromatic  1.390  0.020  1.390
 5WF  N9   C15  single    1.388  0.020  1.388
 5WF  C5   C4   aromatic  1.381  0.020  1.381
 5WF  C15  N10  aromatic  1.320  0.020  1.320
 5WF  C42  C37  single    1.525  0.020  1.525
 5WF  C35  N34  single    1.448  0.020  1.448
 5WF  C12  C11  aromatic  1.382  0.020  1.382
 5WF  C33  N34  single    1.456  0.020  1.456
 5WF  N34  C36  single    1.350  0.020  1.350
 5WF  O38  C36  double    1.224  0.020  1.224
 5WF  C36  C37  single    1.517  0.020  1.517
 5WF  N10  C11  aromatic  1.327  0.020  1.327
 5WF  C37  C39  single    1.542  0.020  1.542
 5WF  C37  C41  single    1.537  0.020  1.537
 5WF  C39  O40  single    1.426  0.020  1.426
 5WF  C41  O40  single    1.433  0.020  1.433
 5WF  C42  H1   single    0.970  0.020  1.090
 5WF  C42  H2   single    0.970  0.020  1.090
 5WF  C42  H3   single    0.970  0.020  1.090
 5WF  C41  H4   single    0.970  0.020  1.090
 5WF  C41  H5   single    0.970  0.020  1.090
 5WF  C39  H6   single    0.970  0.020  1.090
 5WF  C39  H7   single    0.970  0.020  1.090
 5WF  C33  H8   single    0.970  0.020  1.090
 5WF  C33  H9   single    0.970  0.020  1.090
 5WF  C32  H10  single    0.970  0.020  1.090
 5WF  C32  H11  single    0.970  0.020  1.090
 5WF  C31  H12  single    0.970  0.020  1.090
 5WF  C31  H13  single    0.970  0.020  1.090
 5WF  C35  H14  single    0.970  0.020  1.090
 5WF  C35  H15  single    0.970  0.020  1.090
 5WF  C29  H16  single    0.970  0.020  1.090
 5WF  C22  H17  single    0.930  0.020  1.080
 5WF  C21  H18  single    0.930  0.020  1.080
 5WF  N30  H19  single    0.890  0.020  1.040
 5WF  N30  H20  single    0.890  0.020  1.040
 5WF  C2   H21  single    0.930  0.020  1.080
 5WF  C4   H22  single    0.930  0.020  1.080
 5WF  C5   H23  single    0.930  0.020  1.080
 5WF  C1   H24  single    0.930  0.020  1.080
 5WF  N9   H25  single    0.860  0.020  1.020
 5WF  C14  H26  single    0.930  0.020  1.080
 5WF  C12  H27  single    0.930  0.020  1.080
 5WF  C11  H28  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
 5WF  N34  C36  C37  118.87  3.000
 5WF  C37  C36  O38  118.79  3.000
 5WF  N34  C36  O38  122.34  3.000
 5WF  C39  C37  C41   83.45  3.000
 5WF  C41  C37  C42  112.52  3.000
 5WF  C39  C37  C42  114.23  3.000
 5WF  C41  C37  C36  113.89  3.000
 5WF  C39  C37  C36  120.26  3.000
 5WF  C42  C37  C36  110.10  3.000
 5WF  H3   C42  H2   107.99  3.000
 5WF  H3   C42  H1   107.78  3.000
 5WF  H2   C42  H1   107.38  3.000
 5WF  H3   C42  C37  110.67  3.000
 5WF  H2   C42  C37  110.58  3.000
 5WF  H1   C42  C37  112.27  3.000
 5WF  H5   C41  H4   109.04  3.000
 5WF  H5   C41  O40  112.73  3.000
 5WF  H4   C41  O40  112.18  3.000
 5WF  H5   C41  C37  116.09  3.000
 5WF  H4   C41  C37  114.47  3.000
 5WF  O40  C41  C37   91.48  3.000
 5WF  C39  O40  C41   91.54  3.000
 5WF  H7   C39  H6   108.81  3.000
 5WF  H7   C39  O40  112.20  3.000
 5WF  H6   C39  O40  112.80  3.000
 5WF  H7   C39  C37  114.60  3.000
 5WF  H6   C39  C37  116.11  3.000
 5WF  O40  C39  C37   91.51  3.000
 5WF  C35  N34  C33  113.18  3.000
 5WF  C33  N34  C36  120.73  3.000
 5WF  C35  N34  C36  125.72  3.000
 5WF  H9   C33  H8   107.67  3.000
 5WF  H9   C33  C32  109.87  3.000
 5WF  H8   C33  C32  111.17  3.000
 5WF  H9   C33  N34  108.15  3.000
 5WF  H8   C33  N34  109.27  3.000
 5WF  C32  C33  N34  110.62  3.000
 5WF  H11  C32  H10  107.05  3.000
 5WF  H11  C32  C31  110.06  3.000
 5WF  H10  C32  C31  110.21  3.000
 5WF  H11  C32  C33  109.12  3.000
 5WF  H10  C32  C33  109.28  3.000
 5WF  C31  C32  C33  111.03  3.000
 5WF  H13  C31  H12  107.05  3.000
 5WF  H13  C31  C29  109.18  3.000
 5WF  H12  C31  C29  109.80  3.000
 5WF  H13  C31  C32  109.63  3.000
 5WF  H12  C31  C32  110.59  3.000
 5WF  C29  C31  C32  110.52  3.000
 5WF  H15  C35  H14  106.74  3.000
 5WF  H15  C35  C29  109.51  3.000
 5WF  H14  C35  C29  108.94  3.000
 5WF  H15  C35  N34  111.40  3.000
 5WF  H14  C35  N34  109.10  3.000
 5WF  C29  C35  N34  111.02  3.000
 5WF  H16  C29  C27  109.53  3.000
 5WF  H16  C29  C35  107.80  3.000
 5WF  C27  C29  C35  108.98  3.000
 5WF  H16  C29  C31  108.14  3.000
 5WF  C35  C29  C31  110.28  3.000
 5WF  C27  C29  C31  112.02  3.000
 5WF  N28  C27  N26  110.32  3.000
 5WF  N28  C27  C29  124.83  3.000
 5WF  N26  C27  C29  124.77  3.000
 5WF  C25  N26  C22  121.03  3.000
 5WF  C25  N26  C27  107.69  3.000
 5WF  C22  N26  C27  131.27  3.000
 5WF  H17  C22  C21  124.33  3.000
 5WF  H17  C22  N26  118.56  3.000
 5WF  C21  C22  N26  117.10  3.000
 5WF  H18  C21  N20  116.35  3.000
 5WF  H18  C21  C22  119.07  3.000
 5WF  N20  C21  C22  124.57  3.000
 5WF  C24  C25  C23  137.97  3.000
 5WF  C24  C25  N26  104.98  3.000
 5WF  C23  C25  N26  116.85  3.000
 5WF  N20  C23  N30  118.68  3.000
 5WF  N30  C23  C25  119.82  3.000
 5WF  N20  C23  C25  121.49  3.000
 5WF  H20  N30  H19  114.95  3.000
 5WF  H20  N30  C23  116.12  3.000
 5WF  H19  N30  C23  119.77  3.000
 5WF  C23  N20  C21  118.61  3.000
 5WF  C24  N28  C27  107.89  3.000
 5WF  C3   C24  N28  120.09  3.000
 5WF  N28  C24  C25  109.10  3.000
 5WF  C3   C24  C25  130.81  3.000
 5WF  C4   C3   C2   118.45  3.000
 5WF  C4   C3   C24  119.54  3.000
 5WF  C2   C3   C24  121.96  3.000
 5WF  H21  C2   C1   118.97  3.000
 5WF  H21  C2   C3   120.27  3.000
 5WF  C1   C2   C3   120.75  3.000
 5WF  H22  C4   C5   119.59  3.000
 5WF  H22  C4   C3   119.64  3.000
 5WF  C5   C4   C3   120.77  3.000
 5WF  H23  C5   C6   119.93  3.000
 5WF  H23  C5   C4   119.40  3.000
 5WF  C6   C5   C4   120.67  3.000
 5WF  C7   C6   C1   123.42  3.000
 5WF  C7   C6   C5   117.82  3.000
 5WF  C1   C6   C5   118.74  3.000
 5WF  H24  C1   C6   121.50  3.000
 5WF  H24  C1   C2   117.89  3.000
 5WF  C6   C1   C2   120.61  3.000
 5WF  N9   C7   O8   124.24  3.000
 5WF  N9   C7   C6   114.48  3.000
 5WF  O8   C7   C6   121.27  3.000
 5WF  H25  N9   C15  114.34  3.000
 5WF  H25  N9   C7   116.52  3.000
 5WF  C15  N9   C7   128.86  3.000
 5WF  C14  C15  N10  122.82  3.000
 5WF  N10  C15  N9   120.01  3.000
 5WF  C14  C15  N9   117.16  3.000
 5WF  C11  N10  C15  118.12  3.000
 5WF  H26  C14  C13  121.82  3.000
 5WF  H26  C14  C15  120.10  3.000
 5WF  C13  C14  C15  118.07  3.000
 5WF  C12  C13  C16  120.70  3.000
 5WF  C12  C13  C14  119.62  3.000
 5WF  C16  C13  C14  119.63  3.000
 5WF  F17  C16  F18  107.08  3.000
 5WF  F17  C16  F19  107.21  3.000
 5WF  F18  C16  F19  107.40  3.000
 5WF  F17  C16  C13  110.82  3.000
 5WF  F19  C16  C13  112.07  3.000
 5WF  F18  C16  C13  111.99  3.000
 5WF  H27  C12  C11  120.06  3.000
 5WF  H27  C12  C13  122.70  3.000
 5WF  C11  C12  C13  117.24  3.000
 5WF  H28  C11  C12  119.78  3.000
 5WF  H28  C11  N10  116.10  3.000
 5WF  C12  C11  N10  124.13  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
 5WF  CONST_01  C21  C22  N26  C27   180.00   0.0  0
 5WF  CONST_02  C23  C25  N26  C27   180.00   0.0  0
 5WF  CONST_03  C24  C25  N26  C27     0.00   0.0  0
 5WF  CONST_04  C25  C24  N28  C27     0.00   0.0  0
 5WF  CONST_05  C3   C24  N28  C27   180.00   0.0  0
 5WF  CONST_06  N20  C21  C22  N26     0.00   0.0  0
 5WF  CONST_07  N20  C23  C25  N26     0.00   0.0  0
 5WF  CONST_08  C3   C24  C25  N26   180.00   0.0  0
 5WF  CONST_09  N28  C24  C25  N26     0.00   0.0  0
 5WF  CONST_10  C24  N28  C27  N26     0.00   0.0  0
 5WF  CONST_11  C23  N20  C21  C22     0.00   0.0  0
 5WF  CONST_12  C23  C25  N26  C22     0.00   0.0  0
 5WF  CONST_13  C24  C25  N26  C22   180.00   0.0  0
 5WF  CONST_14  N28  C27  N26  C22   180.00   0.0  0
 5WF  CONST_15  C25  C23  N20  C21     0.00   0.0  0
 5WF  CONST_16  C25  N26  C22  C21     0.00   0.0  0
 5WF  CONST_17  N28  C27  N26  C25     0.00   0.0  0
 5WF  CONST_20  C3   C24  C25  C23     0.00   0.0  0
 5WF  CONST_21  N28  C24  C25  C23   180.00   0.0  0
 5WF  CONST_22  C24  C25  C23  N20   180.00   0.0  0
 5WF  CONST_25  C1   C2   C3   C24   180.00   0.0  0
 5WF  CONST_26  C5   C4   C3   C24   180.00   0.0  0
 5WF  CONST_27  C6   C1   C2   C3      0.00   0.0  0
 5WF  CONST_28  C6   C5   C4   C3      0.00   0.0  0
 5WF  CONST_29  C5   C6   C1   C2      0.00   0.0  0
 5WF  CONST_30  C5   C4   C3   C2      0.00   0.0  0
 5WF  CONST_31  C1   C2   C3   C4      0.00   0.0  0
 5WF  CONST_32  C1   C6   C5   C4      0.00   0.0  0
 5WF  CONST_33  C12  C13  C14  C15     0.00   0.0  0
 5WF  CONST_34  C12  C11  N10  C15     0.00   0.0  0
 5WF  CONST_35  C13  C14  C15  N10     0.00   0.0  0
 5WF  CONST_36  C13  C12  C11  N10     0.00   0.0  0
 5WF  CONST_37  C11  C12  C13  C14     0.00   0.0  0
 5WF  CONST_38  C11  N10  C15  C14     0.00   0.0  0
 5WF  CONST_39  C22  N26  C27  C29     0.00   0.0  0
 5WF  CONST_40  C25  N26  C27  C29   180.00   0.0  0
 5WF  CONST_41  C24  N28  C27  C29   180.00   0.0  0
 5WF  CONST_42  N30  C23  C25  N26   180.00   0.0  0
 5WF  CONST_43  N30  C23  N20  C21   180.00   0.0  0
 5WF  CONST_44  C24  C25  C23  N30     0.00   0.0  0
 5WF  CONST_45  C7   C6   C1   C2    180.00   0.0  0
 5WF  CONST_46  C7   C6   C5   C4    180.00   0.0  0
 5WF  CONST_47  C13  C14  C15  N9    180.00   0.0  0
 5WF  CONST_48  C11  N10  C15  N9    180.00   0.0  0
 5WF  CONST_49  C16  C13  C14  C15   180.00   0.0  0
 5WF  CONST_50  C11  C12  C13  C16   180.00   0.0  0
 5WF  CONST_51  C35  N34  C36  C37     0.00   0.0  0
 5WF  CONST_52  C33  N34  C36  C37   180.00   0.0  0
 5WF  CONST_53  H17  C22  N26  C27     0.00   0.0  0
 5WF  CONST_54  H18  C21  C22  N26   180.00   0.0  0
 5WF  CONST_55  H21  C2   C3   C24     0.00   0.0  0
 5WF  CONST_56  H22  C4   C3   C24     0.00   0.0  0
 5WF  CONST_57  H24  C1   C2   C3    180.00   0.0  0
 5WF  CONST_58  H23  C5   C4   C3    180.00   0.0  0
 5WF  CONST_59  H28  C11  N10  C15   180.00   0.0  0
 5WF  CONST_60  H26  C14  C15  N10   180.00   0.0  0
 5WF  CONST_61  H27  C12  C11  N10   180.00   0.0  0
 5WF  CONST_62  C35  N34  C36  O38   180.00   0.0  0
 5WF  CONST_63  C33  N34  C36  O38     0.00   0.0  0
 5WF  CONST_64  C15  N9   C7   C6    180.00   0.0  0
 5WF  CONST_65  C14  C15  N9   C7    180.00   0.0  0
 5WF  CONST_66  N10  C15  N9   C7      0.00   0.0  0
 5WF  CONST_68  H20  N30  C23  C25   180.00   0.0  0
 5WF  CONST_69  H25  N9   C15  N10   180.00   0.0  0
 5WF  CONST_70  C15  N9   C7   O8      0.00   0.0  0
 5WF  Var_01    C31  C32  C33  N34   -55.64  30.0  1
 5WF  Var_02    C29  C31  C32  C33    53.88  30.0  1
 5WF  Var_03    C29  C35  N34  C33   -58.37  30.0  1
 5WF  Var_04    C35  N34  C33  C32    58.57  30.0  1
 5WF  Var_05    H6   C39  O40  C41  -130.35  30.0  1
 5WF  Var_06    H4   C41  O40  C39  -106.13  30.0  1
 5WF  Var_07    O8   C7   C6   C5     23.32  30.0  2
 5WF  Var_08    F18  C16  C13  C14   -35.38  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
 5WF  chir_01  C37  C36  C39  C41  negativ
 5WF  chir_02  C29  C27  C31  C35  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
 5WF  plan-1  O38  0.020
 5WF  plan-1  C36  0.020
 5WF  plan-1  C37  0.020
 5WF  plan-1  N34  0.020
 5WF  plan-1  C33  0.020
 5WF  plan-1  C35  0.020
 5WF  plan-2  C6   0.020
 5WF  plan-2  C7   0.020
 5WF  plan-2  O8   0.020
 5WF  plan-2  N9   0.020
 5WF  plan-2  C15  0.020
 5WF  plan-2  H25  0.020
 5WF  plan-3  C24  0.020
 5WF  plan-3  C3   0.020
 5WF  plan-3  C2   0.020
 5WF  plan-3  C4   0.020
 5WF  plan-3  C5   0.020
 5WF  plan-3  C6   0.020
 5WF  plan-3  C1   0.020
 5WF  plan-3  C7   0.020
 5WF  plan-3  H21  0.020
 5WF  plan-3  H22  0.020
 5WF  plan-3  H23  0.020
 5WF  plan-3  H24  0.020
 5WF  plan-4  N9   0.020
 5WF  plan-4  C15  0.020
 5WF  plan-4  N10  0.020
 5WF  plan-4  C14  0.020
 5WF  plan-4  C13  0.020
 5WF  plan-4  C16  0.020
 5WF  plan-4  C12  0.020
 5WF  plan-4  C11  0.020
 5WF  plan-4  H26  0.020
 5WF  plan-4  H27  0.020
 5WF  plan-4  H28  0.020
 5WF  plan-5  C29  0.020
 5WF  plan-5  C27  0.020
 5WF  plan-5  N26  0.020
 5WF  plan-5  C22  0.020
 5WF  plan-5  C21  0.020
 5WF  plan-5  C25  0.020
 5WF  plan-5  C23  0.020
 5WF  plan-5  N30  0.020
 5WF  plan-5  N20  0.020
 5WF  plan-5  N28  0.020
 5WF  plan-5  C24  0.020
 5WF  plan-5  C3   0.020
 5WF  plan-5  H17  0.020
 5WF  plan-5  H18  0.020
 5WF  plan-6  C23  0.020
 5WF  plan-6  N30  0.020
 5WF  plan-6  H19  0.020
 5WF  plan-6  H20  0.020

