# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 08:39:40 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)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
 5WH  5WH  4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide  ligand  69  42  .  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_5WH
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
 5WH  N01  N  N     0  -0.451   2.7866  -4.9174  -0.9098
 5WH  C02  C  CR16  0  -0.143   4.0880  -4.5425  -1.0598
 5WH  C03  C  CR16  0  -0.100   4.5742  -3.3226  -0.7592
 5WH  C04  C  CR6   0   0.368   1.9281  -4.0355  -0.4710
 5WH  C05  C  CR56  0   0.257   2.3276  -2.6886  -0.1685
 5WH  N06  N  N     0  -0.540   3.6706  -2.3856  -0.2944
 5WH  C07  C  CR5   0   0.519   3.8400  -1.0998   0.0932
 5WH  N08  N  N     0  -0.441   2.6903  -0.5744   0.4541
 5WH  C09  C  CR5   0   0.136   1.7400  -1.5239   0.2948
 5WH  C10  C  CH1   0  -0.387   5.1660  -0.4242   0.1424
 5WH  N11  N  NH2   0  -0.826   0.6362  -4.3953  -0.3257
 5WH  C12  C  CH2   0  -0.278   5.0022   1.0883   0.0010
 5WH  C13  C  CH2   0  -0.431   7.2113   0.0289   1.5302
 5WH  C14  C  CH1   0  -0.117   7.0323   1.5326   1.3167
 5WH  N15  N  NT    0  -0.481   6.2915   1.7503   0.0722
 5WH  C16  C  CH2   0  -0.438   5.9022  -0.7439   1.4503
 5WH  C17  C  CR6   0  -0.244   0.3265  -1.2432   0.5591
 5WH  C18  C  CR6   0   0.560  -0.0904  -0.7372   1.7868
 5WH  C19  C  CR16  0  -0.429  -1.4063  -0.4438   2.0647
 5WH  C20  C  CR6   0  -0.053  -2.3650  -0.6323   1.0735
 5WH  C21  C  CR16  0  -0.283  -1.9846  -1.1431  -0.1638
 5WH  C22  C  CR16  0  -0.272  -0.6545  -1.4427  -0.4111
 5WH  F23  F  F     0  -0.294   0.8201  -0.5514   2.7480
 5WH  C24  C  C     0   0.540  -3.7852  -0.3148   1.4132
 5WH  O25  O  O     0  -0.426  -4.1987  -0.3967   2.5494
 5WH  N26  N  NH1   0  -0.749  -4.5369   0.0901   0.3453
 5WH  C27  C  CR6   0   0.556  -5.8925   0.3998   0.3446
 5WH  N28  N  N     0  -0.412  -6.6839  -0.1893   1.2194
 5WH  C29  C  CR16  0  -0.047  -7.9776   0.1106   1.1941
 5WH  C30  C  CR16  0  -0.360  -8.5462   0.9894   0.2928
 5WH  C31  C  CR6   0  -0.079  -7.7028   1.5908  -0.6362
 5WH  C32  C  CR16  0  -0.445  -6.3551   1.3044  -0.6180
 5WH  C33  C  CT    0   1.066  -8.2820   2.5575  -1.6266
 5WH  F34  F  F     0  -0.308  -9.2506   1.9851  -2.3497
 5WH  F35  F  F     0  -0.308  -8.8290   3.6088  -1.0059
 5WH  F36  F  F     0  -0.296  -7.3725   3.0275  -2.4801
 5WH  C37  C  CH3   0  -0.664   6.3751   2.2351   2.5014
 5WH  C38  C  C     0   0.591   6.7531   2.6453  -0.8349
 5WH  O39  O  O     0  -0.511   7.7352   3.3448  -0.6075
 5WH  C40  C  CH1   0  -0.432   6.0393   2.7636  -2.1414
 5WH  C41  C  CH2   0  -0.461   6.7316   3.4906  -3.2587
 5WH  C42  C  CH2   0  -0.468   5.5925   4.1436  -2.5636
 5WH  H1   H  HCR6  0   0.269   4.7637  -5.3006  -1.4333
 5WH  H2   H  HCR6  0   0.305   5.6085  -3.0356  -0.8577
 5WH  H3   H  HCH1  0   0.270   5.7748  -0.7742  -0.6993
 5WH  H4   H  HNH2  0   0.399   0.4346  -5.3812  -0.3753
 5WH  H5   H  HNH2  0   0.406   0.0305  -3.8634   0.2750
 5WH  H6   H  HCH2  0   0.278   4.5011   1.3298  -0.9302
 5WH  H7   H  HCH2  0   0.253   4.3545   1.4633   0.7981
 5WH  H8   H  HCH2  0   0.237   7.9023  -0.3521   0.7730
 5WH  H9   H  HCH2  0   0.244   7.6839  -0.1400   2.4999
 5WH  H10  H  HCH1  0   0.264   8.0189   1.9688   1.1775
 5WH  H11  H  HCH2  0   0.236   5.2516  -0.4896   2.2926
 5WH  H12  H  HCH2  0   0.253   6.0989  -1.8155   1.5256
 5WH  H13  H  HCR6  0   0.288  -1.6804  -0.0666   3.0413
 5WH  H14  H  HCR6  0   0.277  -2.7141  -1.3287  -0.9411
 5WH  H15  H  HCR6  0   0.283  -0.3652  -1.8277  -1.3799
 5WH  H16  H  HNH1  0   0.431  -4.0340   0.3560  -0.4879
 5WH  H17  H  HCR6  0   0.279  -8.5981  -0.3866   1.9297
 5WH  H18  H  HCR6  0   0.291  -9.6089   1.1859   0.3240
 5WH  H19  H  HCR6  0   0.298  -5.6612   1.7606  -1.3111
 5WH  H20  H  HCH3  0   0.237   7.0120   2.1465   3.3821
 5WH  H21  H  HCH3  0   0.238   6.2414   3.2974   2.2947
 5WH  H22  H  HCH3  0   0.226   5.4015   1.8170   2.7579
 5WH  H23  H  HCH1  0   0.285   5.4001   1.9483  -2.4494
 5WH  H24  H  HCH2  0   0.255   7.7273   3.8686  -3.0729
 5WH  H25  H  HCH2  0   0.259   6.5685   3.1038  -4.2559
 5WH  H26  H  HCH2  0   0.261   4.6406   4.2182  -3.0723
 5WH  H27  H  HCH2  0   0.257   5.8100   4.9624  -1.8899

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
 5WH  C41  C42  single    1.486  0.020  1.486
 5WH  C41  C40  single    1.502  0.020  1.502
 5WH  C42  C40  single    1.511  0.020  1.511
 5WH  O39  C38  double    1.227  0.020  1.227
 5WH  C40  C38  single    1.493  0.020  1.493
 5WH  C38  N15  single    1.355  0.020  1.355
 5WH  C02  C03  aromatic  1.347  0.020  1.347
 5WH  C02  N01  aromatic  1.363  0.020  1.363
 5WH  C03  N06  aromatic  1.382  0.020  1.382
 5WH  N15  C12  single    1.451  0.020  1.451
 5WH  N15  C14  single    1.465  0.020  1.465
 5WH  N01  C04  aromatic  1.307  0.020  1.307
 5WH  C12  C10  single    1.528  0.020  1.528
 5WH  C14  C13  single    1.529  0.020  1.529
 5WH  C14  C37  single    1.526  0.020  1.526
 5WH  C10  C07  single    1.489  0.020  1.489
 5WH  C10  C16  single    1.535  0.020  1.535
 5WH  N06  C07  aromatic  1.354  0.020  1.354
 5WH  N06  C05  aromatic  1.382  0.020  1.382
 5WH  C13  C16  single    1.522  0.020  1.522
 5WH  C04  C05  aromatic  1.437  0.020  1.437
 5WH  C04  N11  single    1.349  0.020  1.349
 5WH  C07  N08  aromatic  1.315  0.020  1.315
 5WH  C05  C09  aromatic  1.384  0.020  1.384
 5WH  N08  C09  aromatic  1.353  0.020  1.353
 5WH  C09  C17  single    1.465  0.020  1.465
 5WH  F23  C18  single    1.337  0.020  1.337
 5WH  C17  C18  aromatic  1.392  0.020  1.392
 5WH  C17  C22  aromatic  1.394  0.020  1.394
 5WH  C18  C19  aromatic  1.376  0.020  1.376
 5WH  C22  C21  aromatic  1.386  0.020  1.386
 5WH  C19  C20  aromatic  1.392  0.020  1.392
 5WH  C21  C20  aromatic  1.392  0.020  1.392
 5WH  C20  C24  single    1.494  0.020  1.494
 5WH  C24  O25  double    1.212  0.020  1.212
 5WH  C24  N26  single    1.367  0.020  1.367
 5WH  N26  C27  single    1.391  0.020  1.391
 5WH  C27  N28  aromatic  1.318  0.020  1.318
 5WH  C27  C32  aromatic  1.400  0.020  1.400
 5WH  N28  C29  aromatic  1.328  0.020  1.328
 5WH  C32  C31  aromatic  1.378  0.020  1.378
 5WH  C29  C30  aromatic  1.381  0.020  1.381
 5WH  C31  C30  aromatic  1.391  0.020  1.391
 5WH  C31  C33  single    1.500  0.020  1.500
 5WH  F34  C33  single    1.337  0.020  1.337
 5WH  C33  F35  single    1.338  0.020  1.338
 5WH  C33  F36  single    1.333  0.020  1.333
 5WH  C02  H1   single    0.930  0.020  1.080
 5WH  C03  H2   single    0.930  0.020  1.080
 5WH  C10  H3   single    0.970  0.020  1.090
 5WH  N11  H4   single    0.890  0.020  1.040
 5WH  N11  H5   single    0.890  0.020  1.040
 5WH  C12  H6   single    0.970  0.020  1.090
 5WH  C12  H7   single    0.970  0.020  1.090
 5WH  C13  H8   single    0.970  0.020  1.090
 5WH  C13  H9   single    0.970  0.020  1.090
 5WH  C14  H10  single    0.970  0.020  1.090
 5WH  C16  H11  single    0.970  0.020  1.090
 5WH  C16  H12  single    0.970  0.020  1.090
 5WH  C19  H13  single    0.930  0.020  1.080
 5WH  C21  H14  single    0.930  0.020  1.080
 5WH  C22  H15  single    0.930  0.020  1.080
 5WH  N26  H16  single    0.860  0.020  1.020
 5WH  C29  H17  single    0.930  0.020  1.080
 5WH  C30  H18  single    0.930  0.020  1.080
 5WH  C32  H19  single    0.930  0.020  1.080
 5WH  C37  H20  single    0.970  0.020  1.090
 5WH  C37  H21  single    0.970  0.020  1.090
 5WH  C37  H22  single    0.970  0.020  1.090
 5WH  C40  H23  single    0.970  0.020  1.090
 5WH  C41  H24  single    0.970  0.020  1.090
 5WH  C41  H25  single    0.970  0.020  1.090
 5WH  C42  H26  single    0.970  0.020  1.090
 5WH  C42  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
 5WH  C04  N01  C02  118.61  3.000
 5WH  H1   C02  C03  119.09  3.000
 5WH  H1   C02  N01  116.21  3.000
 5WH  C03  C02  N01  124.70  3.000
 5WH  H2   C03  N06  118.52  3.000
 5WH  H2   C03  C02  124.54  3.000
 5WH  N06  C03  C02  116.93  3.000
 5WH  N11  C04  C05  119.57  3.000
 5WH  N11  C04  N01  119.04  3.000
 5WH  C05  C04  N01  121.37  3.000
 5WH  C09  C05  N06  104.97  3.000
 5WH  C09  C05  C04  137.82  3.000
 5WH  N06  C05  C04  117.15  3.000
 5WH  C07  N06  C05  107.68  3.000
 5WH  C05  N06  C03  121.14  3.000
 5WH  C07  N06  C03  131.18  3.000
 5WH  C10  C07  N08  126.04  3.000
 5WH  N08  C07  N06  110.41  3.000
 5WH  C10  C07  N06  123.50  3.000
 5WH  C09  N08  C07  107.55  3.000
 5WH  C17  C09  N08  121.47  3.000
 5WH  C17  C09  C05  129.12  3.000
 5WH  N08  C09  C05  109.37  3.000
 5WH  H3   C10  C16  108.75  3.000
 5WH  H3   C10  C12  107.73  3.000
 5WH  C16  C10  C12  109.67  3.000
 5WH  H3   C10  C07  108.92  3.000
 5WH  C16  C10  C07  111.15  3.000
 5WH  C12  C10  C07  110.53  3.000
 5WH  H5   N11  H4   115.25  3.000
 5WH  H5   N11  C04  120.02  3.000
 5WH  H4   N11  C04  116.57  3.000
 5WH  H7   C12  H6   106.01  3.000
 5WH  H7   C12  N15  109.52  3.000
 5WH  H6   C12  N15  110.55  3.000
 5WH  H7   C12  C10  109.60  3.000
 5WH  H6   C12  C10  110.45  3.000
 5WH  N15  C12  C10  110.60  3.000
 5WH  H9   C13  H8   106.71  3.000
 5WH  H9   C13  C16  109.89  3.000
 5WH  H8   C13  C16  109.29  3.000
 5WH  H9   C13  C14  109.07  3.000
 5WH  H8   C13  C14  108.65  3.000
 5WH  C16  C13  C14  113.03  3.000
 5WH  H10  C14  C37  107.78  3.000
 5WH  H10  C14  N15  106.88  3.000
 5WH  C37  C14  N15  111.93  3.000
 5WH  H10  C14  C13  107.82  3.000
 5WH  C37  C14  C13  113.24  3.000
 5WH  N15  C14  C13  108.90  3.000
 5WH  C38  N15  C14  119.64  3.000
 5WH  C14  N15  C12  115.04  3.000
 5WH  C38  N15  C12  124.82  3.000
 5WH  H12  C16  H11  106.38  3.000
 5WH  H12  C16  C13  109.86  3.000
 5WH  H11  C16  C13  110.67  3.000
 5WH  H12  C16  C10  110.46  3.000
 5WH  H11  C16  C10  108.81  3.000
 5WH  C13  C16  C10  110.58  3.000
 5WH  C22  C17  C18  117.07  3.000
 5WH  C22  C17  C09  121.74  3.000
 5WH  C18  C17  C09  121.18  3.000
 5WH  F23  C18  C19  118.44  3.000
 5WH  C19  C18  C17  122.82  3.000
 5WH  F23  C18  C17  118.73  3.000
 5WH  H13  C19  C20  121.03  3.000
 5WH  H13  C19  C18  119.91  3.000
 5WH  C20  C19  C18  119.06  3.000
 5WH  C24  C20  C21  122.67  3.000
 5WH  C24  C20  C19  117.64  3.000
 5WH  C21  C20  C19  119.65  3.000
 5WH  H14  C21  C22  118.80  3.000
 5WH  H14  C21  C20  121.16  3.000
 5WH  C22  C21  C20  120.03  3.000
 5WH  H15  C22  C21  119.57  3.000
 5WH  H15  C22  C17  119.07  3.000
 5WH  C21  C22  C17  121.36  3.000
 5WH  N26  C24  O25  124.38  3.000
 5WH  N26  C24  C20  114.07  3.000
 5WH  O25  C24  C20  121.54  3.000
 5WH  H16  N26  C27  115.27  3.000
 5WH  H16  N26  C24  116.68  3.000
 5WH  C27  N26  C24  127.03  3.000
 5WH  C32  C27  N28  123.14  3.000
 5WH  C32  C27  N26  117.80  3.000
 5WH  N28  C27  N26  119.03  3.000
 5WH  C29  N28  C27  118.10  3.000
 5WH  H17  C29  C30  119.95  3.000
 5WH  H17  C29  N28  116.19  3.000
 5WH  C30  C29  N28  123.85  3.000
 5WH  H18  C30  C31  122.45  3.000
 5WH  H18  C30  C29  120.10  3.000
 5WH  C31  C30  C29  117.46  3.000
 5WH  C33  C31  C32  121.35  3.000
 5WH  C33  C31  C30  119.03  3.000
 5WH  C32  C31  C30  119.62  3.000
 5WH  H19  C32  C31  122.09  3.000
 5WH  H19  C32  C27  120.09  3.000
 5WH  C31  C32  C27  117.82  3.000
 5WH  F36  C33  F35  107.40  3.000
 5WH  F36  C33  F34  107.39  3.000
 5WH  F35  C33  F34  106.92  3.000
 5WH  F36  C33  C31  112.74  3.000
 5WH  F35  C33  C31  110.97  3.000
 5WH  F34  C33  C31  111.14  3.000
 5WH  H22  C37  H21  107.98  3.000
 5WH  H22  C37  H20  107.48  3.000
 5WH  H21  C37  H20  107.69  3.000
 5WH  H22  C37  C14  113.00  3.000
 5WH  H21  C37  C14  110.74  3.000
 5WH  H20  C37  C14  109.76  3.000
 5WH  C40  C38  O39  119.97  3.000
 5WH  C40  C38  N15  118.36  3.000
 5WH  O39  C38  N15  121.67  3.000
 5WH  H23  C40  C42  115.75  3.000
 5WH  H23  C40  C41  115.19  3.000
 5WH  C42  C40  C41   59.09  3.000
 5WH  H23  C40  C38  118.18  3.000
 5WH  C42  C40  C38  117.27  3.000
 5WH  C41  C40  C38  117.96  3.000
 5WH  H25  C41  H24  114.97  3.000
 5WH  H25  C41  C42  118.22  3.000
 5WH  H24  C41  C42  118.17  3.000
 5WH  H25  C41  C40  116.30  3.000
 5WH  H24  C41  C40  117.77  3.000
 5WH  C42  C41  C40   60.75  3.000
 5WH  H27  C42  H26  114.67  3.000
 5WH  H27  C42  C41  118.01  3.000
 5WH  H26  C42  C41  119.00  3.000
 5WH  H27  C42  C40  117.23  3.000
 5WH  H26  C42  C40  117.04  3.000
 5WH  C41  C42  C40   60.16  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
 5WH  CONST_01  N06  C03  C02  N01     0.00   0.0  0
 5WH  CONST_02  N06  C05  C04  N01     0.00   0.0  0
 5WH  CONST_03  C09  C05  C04  N01   180.00   0.0  0
 5WH  CONST_04  C07  N06  C03  C02   180.00   0.0  0
 5WH  CONST_05  C05  N06  C03  C02     0.00   0.0  0
 5WH  CONST_06  C05  C04  N01  C02     0.00   0.0  0
 5WH  CONST_07  C04  N01  C02  C03     0.00   0.0  0
 5WH  CONST_08  N08  C07  N06  C03   180.00   0.0  0
 5WH  CONST_09  C04  C05  N06  C03     0.00   0.0  0
 5WH  CONST_10  C09  C05  N06  C03   180.00   0.0  0
 5WH  CONST_11  C07  N06  C05  C04   180.00   0.0  0
 5WH  CONST_12  N08  C09  C05  C04   180.00   0.0  0
 5WH  CONST_13  C17  C09  C05  C04     0.00   0.0  0
 5WH  CONST_14  N08  C07  N06  C05     0.00   0.0  0
 5WH  CONST_15  C07  N08  C09  C05     0.00   0.0  0
 5WH  CONST_18  C09  N08  C07  N06     0.00   0.0  0
 5WH  CONST_19  N08  C09  C05  N06     0.00   0.0  0
 5WH  CONST_20  C17  C09  C05  N06   180.00   0.0  0
 5WH  CONST_21  C09  C05  N06  C07     0.00   0.0  0
 5WH  CONST_22  C17  C09  N08  C07   180.00   0.0  0
 5WH  CONST_25  C19  C18  C17  C09   180.00   0.0  0
 5WH  CONST_26  C21  C22  C17  C09   180.00   0.0  0
 5WH  CONST_27  C20  C19  C18  C17     0.00   0.0  0
 5WH  CONST_28  C20  C21  C22  C17     0.00   0.0  0
 5WH  CONST_29  C21  C22  C17  C18     0.00   0.0  0
 5WH  CONST_30  C21  C20  C19  C18     0.00   0.0  0
 5WH  CONST_31  C22  C17  C18  C19     0.00   0.0  0
 5WH  CONST_32  C22  C21  C20  C19     0.00   0.0  0
 5WH  CONST_33  C30  C29  N28  C27     0.00   0.0  0
 5WH  CONST_34  C30  C31  C32  C27     0.00   0.0  0
 5WH  CONST_35  C31  C32  C27  N28     0.00   0.0  0
 5WH  CONST_36  C31  C30  C29  N28     0.00   0.0  0
 5WH  CONST_37  C32  C27  N28  C29     0.00   0.0  0
 5WH  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 5WH  CONST_39  C10  C07  N06  C03     0.00   0.0  0
 5WH  CONST_40  C10  C07  N06  C05   180.00   0.0  0
 5WH  CONST_41  C10  C07  N08  C09   180.00   0.0  0
 5WH  CONST_42  N11  C04  N01  C02   180.00   0.0  0
 5WH  CONST_43  N11  C04  C05  N06   180.00   0.0  0
 5WH  CONST_44  N11  C04  C05  C09     0.00   0.0  0
 5WH  CONST_45  F23  C18  C17  C09     0.00   0.0  0
 5WH  CONST_46  C24  C20  C19  C18   180.00   0.0  0
 5WH  CONST_47  F23  C18  C19  C20   180.00   0.0  0
 5WH  CONST_48  F23  C18  C17  C22   180.00   0.0  0
 5WH  CONST_49  C24  C20  C21  C22   180.00   0.0  0
 5WH  CONST_50  C29  N28  C27  N26   180.00   0.0  0
 5WH  CONST_51  C31  C32  C27  N26   180.00   0.0  0
 5WH  CONST_52  C33  C31  C32  C27   180.00   0.0  0
 5WH  CONST_53  C33  C31  C30  C29   180.00   0.0  0
 5WH  CONST_54  C40  C38  N15  C12     0.00   0.0  0
 5WH  CONST_55  C40  C38  N15  C14   180.00   0.0  0
 5WH  CONST_56  H2   C03  C02  N01   180.00   0.0  0
 5WH  CONST_57  H1   C02  N01  C04   180.00   0.0  0
 5WH  CONST_58  H15  C22  C17  C09     0.00   0.0  0
 5WH  CONST_59  H13  C19  C18  C17   180.00   0.0  0
 5WH  CONST_60  H14  C21  C22  C17   180.00   0.0  0
 5WH  CONST_61  H17  C29  N28  C27   180.00   0.0  0
 5WH  CONST_62  H19  C32  C27  N28   180.00   0.0  0
 5WH  CONST_63  H18  C30  C29  N28   180.00   0.0  0
 5WH  CONST_64  O39  C38  N15  C12   180.00   0.0  0
 5WH  CONST_65  O39  C38  N15  C14     0.00   0.0  0
 5WH  CONST_66  C27  N26  C24  C20   180.00   0.0  0
 5WH  CONST_69  H4   N11  C04  N01     0.00   0.0  0
 5WH  CONST_72  C27  N26  C24  O25     0.00   0.0  0
 5WH  Var_01    C14  N15  C12  C10   -59.62  30.0  1
 5WH  Var_02    C14  C13  C16  C10    53.09  30.0  1
 5WH  Var_03    C41  C40  C38  N15  -165.27  30.0  2
 5WH  Var_04    C42  C41  C40  C38  -106.67  30.0  1
 5WH  Var_05    H26  C42  C41  C40  -106.34  30.0  1
 5WH  Var_06    O25  C24  C20  C19   -28.07  30.0  2
 5WH  Var_07    F34  C33  C31  C30   -57.51  30.0  2

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
 5WH  chir_01  C10  C12  C07  C16  positiv
 5WH  chir_02  C14  N15  C13  C37  positiv
 5WH  chir_03  C40  C41  C42  C38  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
 5WH  plan-1  C20  0.020
 5WH  plan-1  C24  0.020
 5WH  plan-1  O25  0.020
 5WH  plan-1  N26  0.020
 5WH  plan-1  C27  0.020
 5WH  plan-1  H16  0.020
 5WH  plan-2  C12  0.020
 5WH  plan-2  C14  0.020
 5WH  plan-2  N15  0.020
 5WH  plan-2  C38  0.020
 5WH  plan-2  O39  0.020
 5WH  plan-2  C40  0.020
 5WH  plan-3  C09  0.020
 5WH  plan-3  C17  0.020
 5WH  plan-3  C18  0.020
 5WH  plan-3  C19  0.020
 5WH  plan-3  C20  0.020
 5WH  plan-3  C21  0.020
 5WH  plan-3  C22  0.020
 5WH  plan-3  F23  0.020
 5WH  plan-3  C24  0.020
 5WH  plan-3  H13  0.020
 5WH  plan-3  H14  0.020
 5WH  plan-3  H15  0.020
 5WH  plan-4  N26  0.020
 5WH  plan-4  C27  0.020
 5WH  plan-4  N28  0.020
 5WH  plan-4  C29  0.020
 5WH  plan-4  C30  0.020
 5WH  plan-4  C31  0.020
 5WH  plan-4  C32  0.020
 5WH  plan-4  C33  0.020
 5WH  plan-4  H17  0.020
 5WH  plan-4  H18  0.020
 5WH  plan-4  H19  0.020
 5WH  plan-5  N01  0.020
 5WH  plan-5  C02  0.020
 5WH  plan-5  C03  0.020
 5WH  plan-5  C04  0.020
 5WH  plan-5  C05  0.020
 5WH  plan-5  N06  0.020
 5WH  plan-5  C07  0.020
 5WH  plan-5  N08  0.020
 5WH  plan-5  C09  0.020
 5WH  plan-5  C10  0.020
 5WH  plan-5  N11  0.020
 5WH  plan-5  C17  0.020
 5WH  plan-5  H1   0.020
 5WH  plan-5  H2   0.020
 5WH  plan-6  C04  0.020
 5WH  plan-6  N11  0.020
 5WH  plan-6  H4   0.020
 5WH  plan-6  H5   0.020

