# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:41:14 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5
#
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
 F0H  F0H  '[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate'  ligand  81  47  .  2022-03-18  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F0H
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
 F0H  C2   C   CH2   0  -0.196   -9.4048   1.7857  -1.3801
 F0H  C3   C   CH1   0  -0.200   -8.7133   0.4306  -1.3004
 F0H  C5   C   CR16  0  -0.311   -8.7235  -0.3524   1.1144
 F0H  C6   C   CR16  0  -0.193   -9.2785  -1.0958   2.1446
 F0H  C7   C   CR6   0  -0.247  -10.3884  -1.8895   1.9053
 F0H  C11  C   CR16  0  -0.469  -10.3734  -1.2016  -0.4028
 F0H  C13  C   CR16  0   0.067   -6.5845   1.6090  -0.8358
 F0H  C14  C   CR16  0  -0.431   -5.2324   1.6723  -0.7993
 F0H  C15  C   CR6   0   0.202   -4.4813   0.5424  -1.2106
 F0H  C16  C   CR16  0  -0.547   -5.1421  -0.5798  -1.6102
 F0H  C19  C   CR6   0   0.312   -3.0013   0.6020  -1.1860
 F0H  C21  C   CR16  0   0.015   -0.8356  -0.1281  -1.7575
 F0H  C23  C   CR6   0   0.617   -1.1383   1.6679  -0.4394
 F0H  C25  C   CR6   0   0.449    0.6077   3.1402   0.5795
 F0H  C26  C   CR16  0  -0.408    0.7463   4.2555   1.4147
 F0H  C27  C   CR16  0  -0.084    2.0096   4.7255   1.7080
 F0H  C31  C   CSP   0   0.077    5.2173   2.0778  -0.5182
 F0H  C35  C   C     0   0.755    9.3281  -0.4952   0.1095
 F0H  C38  C   CH1   0   0.072   11.4142  -1.6576  -0.0776
 F0H  C39  C   CH2   0  -0.485   12.6619  -1.3575  -0.9164
 F0H  C40  C   CH2   0  -0.429   13.9599  -1.1483  -0.1314
 F0H  C42  C   C1    0  -0.225   13.8763  -2.9365   1.6824
 F0H  C43  C   C1    0  -0.215   12.7847  -3.6956   1.6219
 F0H  O1   O   OH1   0  -0.658   -9.3986   2.4252  -0.1296
 F0H  C4   C   CR6   0   0.183   -9.2625  -0.4023  -0.1657
 F0H  CL8  CL  CL    0  -0.093  -11.1045  -2.8262   3.1610
 F0H  C9   C   CR6   0   0.634  -10.9257  -1.9294   0.6300
 F0H  F10  F   F     0  -0.295  -11.9943  -2.6949   0.3985
 F0H  N12  N   NR6   0  -0.542   -7.2486   0.4978  -1.2484
 F0H  C17  C   CR6   0   0.608   -6.5774  -0.6595  -1.6386
 F0H  O18  O   O     0  -0.503   -7.2049  -1.6566  -1.9801
 F0H  C20  C   CR16  0  -0.387   -2.1997  -0.3085  -1.8719
 F0H  N22  N   N     0  -0.457   -0.2904   0.8498  -1.0459
 F0H  N24  N   NH1   0  -0.775   -0.6715   2.7099   0.3139
 F0H  N28  N   N     0  -0.431    3.1329   4.1902   1.2447
 F0H  C29  C   CR6   0   0.042    3.0001   3.1305   0.4465
 F0H  C30  C   CSP   0   0.133    4.2070   2.5556  -0.0697
 F0H  C32  C   CH2   0  -0.674    6.4369   1.5012  -1.0598
 F0H  C33  C   CH2   0  -0.234    7.2088   0.7057  -0.0086
 F0H  N34  N   NH1   0  -0.679    8.4121   0.1779  -0.6089
 F0H  O36  O   O     0  -0.524    9.2459  -0.6954   1.3058
 F0H  O37  O   O2    0  -0.505   10.3363  -0.8991  -0.6663
 F0H  C41  C   CH2   0  -0.499   14.6108  -2.3885   0.4913
 F0H  C44  C   CH2   0  -0.512   12.1137  -4.0917   0.3435
 F0H  C45  C   CH2   0  -0.453   10.9949  -3.1252  -0.0515
 F0H  C46  C   CR16  0  -0.383    1.7796   2.5654   0.0853
 F0H  N47  N   N     0  -0.488   -2.4665   1.5854  -0.4804
 F0H  H49  H   HCH2  0   0.238   -8.9244   2.3874  -2.1622
 F0H  H50  H   HCH2  0   0.250  -10.4272   1.5848  -1.7207
 F0H  H51  H   HCH1  0   0.304   -8.9587  -0.0669  -2.2401
 F0H  H52  H   HCR6  0   0.265   -7.8578   0.2592   1.3298
 F0H  H53  H   HCR6  0   0.290   -8.8524  -1.0539   3.1376
 F0H  H54  H   HCR6  0   0.286  -10.8118  -1.2682  -1.3915
 F0H  H55  H   HCR6  0   0.324   -7.1872   2.4448  -0.5177
 F0H  H56  H   HCR6  0   0.275   -4.7512   2.5745  -0.4573
 F0H  H57  H   HCR6  0   0.273   -4.6203  -1.4772  -1.9129
 F0H  H59  H   HCR6  0   0.285   -0.1485  -0.7971  -2.2619
 F0H  H61  H   HCR6  0   0.286   -0.1228   4.7504   1.8296
 F0H  H62  H   HCR6  0   0.269    2.1176   5.5882   2.3554
 F0H  H68  H   HCH1  0   0.237   11.5721  -1.2980   0.9417
 F0H  H69  H   HCH2  0   0.233   12.8031  -2.1278  -1.6811
 F0H  H70  H   HCH2  0   0.252   12.4765  -0.4297  -1.4621
 F0H  H72  H   HCH2  0   0.235   14.6840  -0.7025  -0.8183
 F0H  H71  H   HCH2  0   0.224   13.7870  -0.3993   0.6477
 F0H  H75  H   H     0   0.235   14.2586  -2.6580   2.6595
 F0H  H76  H   H     0   0.234   12.3099  -4.0077   2.5470
 F0H  H48  H   HOH1  0   0.468   -9.8297   3.2800  -0.2262
 F0H  H58  H   HCR6  0   0.283   -2.6006  -1.1088  -2.4741
 F0H  H60  H   HNH1  0   0.417   -1.4093   3.2556   0.7349
 F0H  H64  H   HCH2  0   0.287    6.1832   0.8547  -1.9047
 F0H  H63  H   HCH2  0   0.288    7.0690   2.3027  -1.4527
 F0H  H65  H   HCH2  0   0.247    7.4552   1.3571   0.8318
 F0H  H66  H   HCH2  0   0.245    6.5783  -0.0997   0.3766
 F0H  H67  H   HNH1  0   0.404    8.5489   0.2789  -1.6020
 F0H  H74  H   HCH2  0   0.234   14.7245  -3.1567  -0.2804
 F0H  H73  H   HCH2  0   0.241   15.6240  -2.1199   0.7967
 F0H  H77  H   HCH2  0   0.235   12.8459  -4.1523  -0.4657
 F0H  H78  H   HCH2  0   0.249   11.6820  -5.0905   0.4377
 F0H  H79  H   HCH2  0   0.235   10.1575  -3.2384   0.6419
 F0H  H80  H   HCH2  0   0.236   10.6281  -3.4021  -1.0442
 F0H  H81  H   HCR6  0   0.301    1.7559   1.7076  -0.5650

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
 F0H  C43  C44  single    1.497  0.020  1.497
 F0H  C43  C42  double    1.331  0.020  1.331
 F0H  C44  C45  single    1.530  0.020  1.530
 F0H  C45  C38  single    1.527  0.020  1.527
 F0H  C33  C32  single    1.528  0.020  1.528
 F0H  C33  N34  single    1.445  0.020  1.445
 F0H  O36  C35  double    1.216  0.020  1.216
 F0H  N28  C27  aromatic  1.328  0.020  1.328
 F0H  N28  C29  aromatic  1.333  0.020  1.333
 F0H  C27  C26  aromatic  1.379  0.020  1.379
 F0H  C42  C41  single    1.503  0.020  1.503
 F0H  C32  C31  single    1.454  0.020  1.454
 F0H  C35  N34  single    1.345  0.020  1.345
 F0H  C35  O37  single    1.335  0.020  1.335
 F0H  C31  C30  triple    1.204  0.020  1.204
 F0H  C30  C29  single    1.433  0.020  1.433
 F0H  C29  C46  aromatic  1.393  0.020  1.393
 F0H  C26  C25  aromatic  1.400  0.020  1.400
 F0H  O37  C38  single    1.444  0.020  1.444
 F0H  C38  C39  single    1.533  0.020  1.533
 F0H  C46  C25  aromatic  1.396  0.020  1.396
 F0H  O1   C2   single    1.405  0.020  1.405
 F0H  C25  N24  single    1.375  0.020  1.375
 F0H  C41  C40  single    1.533  0.020  1.533
 F0H  C40  C39  single    1.531  0.020  1.531
 F0H  N24  C23  single    1.368  0.020  1.368
 F0H  C2   C3   single    1.523  0.020  1.523
 F0H  C23  N47  aromatic  1.331  0.020  1.331
 F0H  C23  N22  aromatic  1.325  0.020  1.325
 F0H  N47  C19  aromatic  1.323  0.020  1.323
 F0H  C14  C13  double    1.354  0.020  1.354
 F0H  C14  C15  single    1.418  0.020  1.418
 F0H  C13  N12  single    1.359  0.020  1.359
 F0H  N22  C21  aromatic  1.327  0.020  1.327
 F0H  C19  C15  single    1.481  0.020  1.481
 F0H  C19  C20  aromatic  1.394  0.020  1.394
 F0H  C15  C16  double    1.362  0.020  1.362
 F0H  N12  C3   single    1.467  0.020  1.467
 F0H  N12  C17  single    1.394  0.020  1.394
 F0H  C3   C4   single    1.511  0.020  1.511
 F0H  C21  C20  aromatic  1.381  0.020  1.381
 F0H  C16  C17  single    1.438  0.020  1.438
 F0H  C17  O18  double    1.227  0.020  1.227
 F0H  C4   C11  aromatic  1.389  0.020  1.389
 F0H  C4   C5   aromatic  1.390  0.020  1.390
 F0H  C11  C9   aromatic  1.379  0.020  1.379
 F0H  C5   C6   aromatic  1.386  0.020  1.386
 F0H  C9   F10  single    1.335  0.020  1.335
 F0H  C9   C7   aromatic  1.384  0.020  1.384
 F0H  C6   C7   aromatic  1.385  0.020  1.385
 F0H  C7   CL8  single    1.722  0.020  1.722
 F0H  C2   H49  single    0.970  0.020  1.090
 F0H  C2   H50  single    0.970  0.020  1.090
 F0H  C3   H51  single    0.970  0.020  1.090
 F0H  C5   H52  single    0.930  0.020  1.080
 F0H  C6   H53  single    0.930  0.020  1.080
 F0H  C11  H54  single    0.930  0.020  1.080
 F0H  C13  H55  single    0.930  0.020  1.080
 F0H  C14  H56  single    0.930  0.020  1.080
 F0H  C16  H57  single    0.930  0.020  1.080
 F0H  C21  H59  single    0.930  0.020  1.080
 F0H  C26  H61  single    0.930  0.020  1.080
 F0H  C27  H62  single    0.930  0.020  1.080
 F0H  C38  H68  single    0.970  0.020  1.090
 F0H  C39  H69  single    0.970  0.020  1.090
 F0H  C39  H70  single    0.970  0.020  1.090
 F0H  C40  H72  single    0.970  0.020  1.090
 F0H  C40  H71  single    0.970  0.020  1.090
 F0H  C42  H75  single    0.930  0.020  1.080
 F0H  C43  H76  single    0.930  0.020  1.080
 F0H  O1   H48  single    0.850  0.020  0.980
 F0H  C20  H58  single    0.930  0.020  1.080
 F0H  N24  H60  single    0.860  0.020  1.020
 F0H  C32  H64  single    0.970  0.020  1.090
 F0H  C32  H63  single    0.970  0.020  1.090
 F0H  C33  H65  single    0.970  0.020  1.090
 F0H  C33  H66  single    0.970  0.020  1.090
 F0H  N34  H67  single    0.860  0.020  1.020
 F0H  C41  H74  single    0.970  0.020  1.090
 F0H  C41  H73  single    0.970  0.020  1.090
 F0H  C44  H77  single    0.970  0.020  1.090
 F0H  C44  H78  single    0.970  0.020  1.090
 F0H  C45  H79  single    0.970  0.020  1.090
 F0H  C45  H80  single    0.970  0.020  1.090
 F0H  C46  H81  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
 F0H  H50  C2   H49  106.70  3.000
 F0H  H50  C2   O1   111.35  3.000
 F0H  H49  C2   O1   112.52  3.000
 F0H  H50  C2   C3   106.05  3.000
 F0H  H49  C2   C3   109.04  3.000
 F0H  O1   C2   C3   110.88  3.000
 F0H  H51  C3   N12  106.02  3.000
 F0H  H51  C3   C4   108.28  3.000
 F0H  N12  C3   C4   111.19  3.000
 F0H  H51  C3   C2   104.98  3.000
 F0H  C4   C3   C2   111.39  3.000
 F0H  N12  C3   C2   114.47  3.000
 F0H  H52  C5   C4   120.94  3.000
 F0H  H52  C5   C6   118.40  3.000
 F0H  C4   C5   C6   120.66  3.000
 F0H  H53  C6   C7   119.77  3.000
 F0H  H53  C6   C5   120.26  3.000
 F0H  C7   C6   C5   119.97  3.000
 F0H  C9   C7   CL8  119.64  3.000
 F0H  CL8  C7   C6   121.24  3.000
 F0H  C9   C7   C6   119.12  3.000
 F0H  H54  C11  C9   119.26  3.000
 F0H  H54  C11  C4   120.99  3.000
 F0H  C9   C11  C4   119.75  3.000
 F0H  H55  C13  N12  116.76  3.000
 F0H  H55  C13  C14  120.92  3.000
 F0H  N12  C13  C14  122.31  3.000
 F0H  H56  C14  C15  121.50  3.000
 F0H  H56  C14  C13  119.56  3.000
 F0H  C15  C14  C13  118.94  3.000
 F0H  C19  C15  C16  121.51  3.000
 F0H  C16  C15  C14  118.99  3.000
 F0H  C19  C15  C14  119.50  3.000
 F0H  H57  C16  C17  115.48  3.000
 F0H  H57  C16  C15  122.13  3.000
 F0H  C17  C16  C15  122.39  3.000
 F0H  N47  C19  C20  121.03  3.000
 F0H  C20  C19  C15  122.70  3.000
 F0H  N47  C19  C15  116.27  3.000
 F0H  H59  C21  N22  116.38  3.000
 F0H  H59  C21  C20  120.48  3.000
 F0H  N22  C21  C20  123.15  3.000
 F0H  N47  C23  N24  113.87  3.000
 F0H  N47  C23  N22  125.87  3.000
 F0H  N24  C23  N22  120.26  3.000
 F0H  C46  C25  N24  125.71  3.000
 F0H  N24  C25  C26  117.15  3.000
 F0H  C46  C25  C26  117.14  3.000
 F0H  H61  C26  C27  119.86  3.000
 F0H  H61  C26  C25  120.88  3.000
 F0H  C27  C26  C25  119.26  3.000
 F0H  H62  C27  N28  116.42  3.000
 F0H  H62  C27  C26  119.30  3.000
 F0H  N28  C27  C26  124.28  3.000
 F0H  C32  C31  C30  180.00  3.000
 F0H  O37  C35  O36  124.98  3.000
 F0H  O37  C35  N34  110.82  3.000
 F0H  O36  C35  N34  124.20  3.000
 F0H  H68  C38  C45  109.89  3.000
 F0H  H68  C38  O37  108.39  3.000
 F0H  C45  C38  O37  107.88  3.000
 F0H  H68  C38  C39  109.18  3.000
 F0H  O37  C38  C39  106.36  3.000
 F0H  C45  C38  C39  114.90  3.000
 F0H  H70  C39  H69  105.70  3.000
 F0H  H70  C39  C40  106.49  3.000
 F0H  H69  C39  C40  110.18  3.000
 F0H  H70  C39  C38  107.55  3.000
 F0H  H69  C39  C38  110.46  3.000
 F0H  C40  C39  C38  115.86  3.000
 F0H  H71  C40  H72  105.84  3.000
 F0H  H71  C40  C41  109.37  3.000
 F0H  H72  C40  C41  107.69  3.000
 F0H  H71  C40  C39  108.93  3.000
 F0H  H72  C40  C39  107.16  3.000
 F0H  C41  C40  C39  117.24  3.000
 F0H  H75  C42  C41  116.59  3.000
 F0H  H75  C42  C43  118.42  3.000
 F0H  C41  C42  C43  124.95  3.000
 F0H  H76  C43  C44  117.10  3.000
 F0H  H76  C43  C42  118.95  3.000
 F0H  C44  C43  C42  123.87  3.000
 F0H  H48  O1   C2   108.25  3.000
 F0H  C11  C4   C5   119.22  3.000
 F0H  C5   C4   C3   122.07  3.000
 F0H  C11  C4   C3   118.67  3.000
 F0H  F10  C9   C11  119.57  3.000
 F0H  F10  C9   C7   119.14  3.000
 F0H  C11  C9   C7   121.29  3.000
 F0H  C17  N12  C13  121.92  3.000
 F0H  C17  N12  C3   115.65  3.000
 F0H  C13  N12  C3   122.43  3.000
 F0H  O18  C17  N12  120.44  3.000
 F0H  O18  C17  C16  124.14  3.000
 F0H  N12  C17  C16  115.42  3.000
 F0H  H58  C20  C21  120.68  3.000
 F0H  H58  C20  C19  123.07  3.000
 F0H  C21  C20  C19  116.24  3.000
 F0H  C23  N22  C21  115.95  3.000
 F0H  H60  N24  C25  115.47  3.000
 F0H  H60  N24  C23  113.08  3.000
 F0H  C25  N24  C23  131.45  3.000
 F0H  C29  N28  C27  116.42  3.000
 F0H  C46  C29  C30  118.81  3.000
 F0H  C46  C29  N28  124.41  3.000
 F0H  C30  C29  N28  116.78  3.000
 F0H  C29  C30  C31  180.00  3.000
 F0H  H63  C32  H64  106.84  3.000
 F0H  H63  C32  C33  109.68  3.000
 F0H  H64  C32  C33  109.93  3.000
 F0H  H63  C32  C31  109.15  3.000
 F0H  H64  C32  C31  109.13  3.000
 F0H  C33  C32  C31  111.97  3.000
 F0H  H66  C33  H65  107.37  3.000
 F0H  H66  C33  N34  110.96  3.000
 F0H  H65  C33  N34  110.49  3.000
 F0H  H66  C33  C32  109.56  3.000
 F0H  H65  C33  C32  109.45  3.000
 F0H  N34  C33  C32  108.98  3.000
 F0H  H67  N34  C33  119.08  3.000
 F0H  H67  N34  C35  118.96  3.000
 F0H  C33  N34  C35  121.89  3.000
 F0H  C38  O37  C35  119.07  3.000
 F0H  H73  C41  H74  105.88  3.000
 F0H  H73  C41  C42  108.76  3.000
 F0H  H74  C41  C42  110.70  3.000
 F0H  H73  C41  C40  107.98  3.000
 F0H  H74  C41  C40  108.99  3.000
 F0H  C42  C41  C40  114.17  3.000
 F0H  H78  C44  H77  106.14  3.000
 F0H  H78  C44  C45  108.12  3.000
 F0H  H77  C44  C45  109.49  3.000
 F0H  H78  C44  C43  110.21  3.000
 F0H  H77  C44  C43  110.28  3.000
 F0H  C45  C44  C43  112.39  3.000
 F0H  H80  C45  H79  107.01  3.000
 F0H  H80  C45  C44  108.63  3.000
 F0H  H79  C45  C44  109.32  3.000
 F0H  H80  C45  C38  108.66  3.000
 F0H  H79  C45  C38  108.72  3.000
 F0H  C44  C45  C38  114.25  3.000
 F0H  H81  C46  C29  119.94  3.000
 F0H  H81  C46  C25  121.57  3.000
 F0H  C29  C46  C25  118.48  3.000
 F0H  C23  N47  C19  117.75  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
 F0H  CONST_01  C9   C11  C4   C5      0.00   0.0  0
 F0H  CONST_02  C9   C7   C6   C5      0.00   0.0  0
 F0H  CONST_03  C11  C4   C5   C6      0.00   0.0  0
 F0H  CONST_04  C11  C9   C7   C6      0.00   0.0  0
 F0H  CONST_05  C4   C11  C9   C7      0.00   0.0  0
 F0H  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 F0H  CONST_07  N22  C23  N47  C19     0.00   0.0  0
 F0H  CONST_08  N22  C21  C20  C19     0.00   0.0  0
 F0H  CONST_09  N47  C23  N22  C21     0.00   0.0  0
 F0H  CONST_10  N47  C19  C20  C21     0.00   0.0  0
 F0H  CONST_11  C20  C19  N47  C23     0.00   0.0  0
 F0H  CONST_12  C20  C21  N22  C23     0.00   0.0  0
 F0H  CONST_13  N28  C27  C26  C25     0.00   0.0  0
 F0H  CONST_14  N28  C29  C46  C25     0.00   0.0  0
 F0H  CONST_15  C29  N28  C27  C26     0.00   0.0  0
 F0H  CONST_16  C29  C46  C25  C26     0.00   0.0  0
 F0H  CONST_17  C46  C29  N28  C27     0.00   0.0  0
 F0H  CONST_18  C46  C25  C26  C27     0.00   0.0  0
 F0H  CONST_19  C23  N47  C19  C15   180.00   0.0  0
 F0H  CONST_20  C21  C20  C19  C15   180.00   0.0  0
 F0H  CONST_21  C16  C17  N12  C13     0.00   0.0  0
 F0H  CONST_22  C9   C11  C4   C3    180.00   0.0  0
 F0H  CONST_23  C6   C5   C4   C3    180.00   0.0  0
 F0H  CONST_24  CL8  C7   C6   C5    180.00   0.0  0
 F0H  CONST_25  F10  C9   C7   C6    180.00   0.0  0
 F0H  CONST_26  CL8  C7   C9   C11   180.00   0.0  0
 F0H  CONST_27  N24  C23  N47  C19   180.00   0.0  0
 F0H  CONST_28  N24  C23  N22  C21   180.00   0.0  0
 F0H  CONST_29  C30  C29  C46  C25   180.00   0.0  0
 F0H  CONST_30  C30  C29  N28  C27   180.00   0.0  0
 F0H  CONST_31  N24  C25  C26  C27   180.00   0.0  0
 F0H  CONST_32  F10  C9   C11  C4    180.00   0.0  0
 F0H  CONST_33  C29  C46  C25  N24   180.00   0.0  0
 F0H  CONST_34  C16  C17  N12  C3    180.00   0.0  0
 F0H  CONST_35  O18  C17  N12  C13   180.00   0.0  0
 F0H  CONST_36  H54  C11  C4   C5    180.00   0.0  0
 F0H  CONST_37  H52  C5   C6   C7    180.00   0.0  0
 F0H  CONST_38  H58  C20  C19  C15     0.00   0.0  0
 F0H  CONST_39  H59  C21  C20  C19   180.00   0.0  0
 F0H  CONST_40  H62  C27  C26  C25   180.00   0.0  0
 F0H  CONST_41  H81  C46  C25  C26   180.00   0.0  0
 F0H  CONST_42  H53  C6   C5   C4    180.00   0.0  0
 F0H  CONST_43  H61  C26  C27  N28   180.00   0.0  0
 F0H  CONST_44  O18  C17  N12  C3      0.00   0.0  0
 F0H  Var_01    N47  C19  C15  C14    15.87  30.0  2
 F0H  Var_02    C26  C25  N24  C23  -179.49  30.0  1
 F0H  Var_03    N47  C23  N24  C25  -178.66  30.0  2
 F0H  Var_04    O36  C35  O37  C38     1.36  30.0  1
 F0H  Var_05    N34  C33  C32  C31  -179.28  30.0  1
 F0H  Var_06    C32  C33  N34  C35   175.73  30.0  1
 F0H  Var_07    C33  C32  C31  C30   147.04  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
 F0H  chir_01  C3   C2   N12  C4   negativ
 F0H  chir_02  C38  C45  O37  C39  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
 F0H  plan-1  C3   0.020
 F0H  plan-1  C13  0.020
 F0H  plan-1  C14  0.020
 F0H  plan-1  C15  0.020
 F0H  plan-1  C16  0.020
 F0H  plan-1  C19  0.020
 F0H  plan-1  N12  0.020
 F0H  plan-1  C17  0.020
 F0H  plan-1  O18  0.020
 F0H  plan-1  H55  0.020
 F0H  plan-1  H56  0.020
 F0H  plan-1  H57  0.020
 F0H  plan-2  C15  0.020
 F0H  plan-2  C19  0.020
 F0H  plan-2  C21  0.020
 F0H  plan-2  C23  0.020
 F0H  plan-2  C20  0.020
 F0H  plan-2  N22  0.020
 F0H  plan-2  N24  0.020
 F0H  plan-2  N47  0.020
 F0H  plan-2  H59  0.020
 F0H  plan-2  H58  0.020
 F0H  plan-3  C3   0.020
 F0H  plan-3  C5   0.020
 F0H  plan-3  C6   0.020
 F0H  plan-3  C7   0.020
 F0H  plan-3  C11  0.020
 F0H  plan-3  C4   0.020
 F0H  plan-3  CL8  0.020
 F0H  plan-3  C9   0.020
 F0H  plan-3  F10  0.020
 F0H  plan-3  H52  0.020
 F0H  plan-3  H53  0.020
 F0H  plan-3  H54  0.020
 F0H  plan-4  C25  0.020
 F0H  plan-4  C26  0.020
 F0H  plan-4  C27  0.020
 F0H  plan-4  C31  0.020
 F0H  plan-4  N24  0.020
 F0H  plan-4  N28  0.020
 F0H  plan-4  C29  0.020
 F0H  plan-4  C30  0.020
 F0H  plan-4  C46  0.020
 F0H  plan-4  H61  0.020
 F0H  plan-4  H62  0.020
 F0H  plan-4  H81  0.020
 F0H  plan-5  C35  0.020
 F0H  plan-5  N34  0.020
 F0H  plan-5  O36  0.020
 F0H  plan-5  O37  0.020

