# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:03:43 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 4-[6-[2,3-bis(fluoranyl)-4-methoxy-phenoxy]-8-[3,3,3-tris(fluoranyl)propylamino]imidazo[1,2-b]pyridazin-3-yl]-~{N}-cyclopropyl-2-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=O)NC5CC5)c(F)c1F
#
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
 8RH  8RH  4-[6-[2,3-bis(fluoranyl)-4-methoxy-phenoxy]-8-[3,3,3-tris(fluoranyl)propylamino]imidazo[1,2-b]pyridazin-3-yl]-~{N}-cyclopropyl-2-methyl-benzamide  ligand  64  40  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8RH
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
 8RH  C1   C  CR6   0   0.515  -1.6927   0.7631  -0.0942
 8RH  C2   C  CR6   0   0.382  -3.4233  -0.8853  -0.0014
 8RH  C3   C  CR16  0  -0.467  -3.0637   0.4421  -0.1497
 8RH  C8   C  CR5   0   0.294  -0.2474  -2.3838   0.5051
 8RH  C9   C  CR15  0  -0.249  -1.0902  -3.4768   0.5645
 8RH  C11  C  CH2   0  -0.273  -5.8299  -0.5269  -0.2454
 8RH  C12  C  CH2   0  -0.687  -7.0669  -1.4109  -0.3267
 8RH  C13  C  CT    0   0.999  -8.3349  -0.6258  -0.5175
 8RH  O18  O  O2    0  -0.510  -1.3632   2.0656  -0.2716
 8RH  C20  C  CR6   0   0.331   2.0519   2.5706   0.9111
 8RH  F36  F  F     0  -0.303   2.7191   2.5410   2.0686
 8RH  C22  C  CR6   0   0.249   2.7507   2.7677  -0.2810
 8RH  O37  O  O2    0  -0.467   4.0785   2.9064  -0.1641
 8RH  C38  C  CH3   0  -0.452   4.8260   3.1640  -1.3410
 8RH  C24  C  CR16  0  -0.391   2.0274   2.7909  -1.4671
 8RH  C23  C  CR16  0  -0.303   0.6543   2.5679  -1.4613
 8RH  C19  C  CR6   0   0.176  -0.0184   2.3466  -0.2795
 8RH  C21  C  CR6   0   0.398   0.6910   2.3719   0.9128
 8RH  F35  F  F     0  -0.297   0.0656   2.1521   2.0682
 8RH  N5   N  N     0  -0.315  -0.7153  -0.0605   0.1007
 8RH  N6   N  N     0  -0.409  -1.0895  -1.3288   0.2818
 8RH  N7   N  N     0  -0.454  -2.3827  -3.1203   0.3947
 8RH  C4   C  CR56  0   0.450  -2.3580  -1.8130   0.2221
 8RH  N10  N  NH1   0  -0.688  -4.6696  -1.3620  -0.0540
 8RH  F16  F  F     0  -0.311  -8.5588   0.2381   0.4846
 8RH  F15  F  F     0  -0.312  -8.3225   0.0974  -1.6480
 8RH  F14  F  F     0  -0.307  -9.4046  -1.4294  -0.5831
 8RH  C17  C  CR6   0   0.075   1.1982  -2.2394   0.6265
 8RH  C28  C  CR16  0  -0.287   1.7661  -1.1523   1.2896
 8RH  C29  C  CR16  0  -0.268   3.1405  -1.0135   1.3291
 8RH  C27  C  CR6   0  -0.086   3.9786  -1.9561   0.7405
 8RH  C25  C  CR6   0   0.120   3.4303  -3.0848   0.1169
 8RH  C30  C  CH3   0  -0.734   4.2782  -4.1418  -0.5309
 8RH  C26  C  CR16  0  -0.368   2.0445  -3.1940   0.0619
 8RH  C31  C  C     0   0.494   5.4582  -1.7462   0.8091
 8RH  O33  O  O     0  -0.473   6.2283  -2.6137   1.1889
 8RH  N32  N  NH1   0  -0.636   5.8641  -0.5212   0.4196
 8RH  C34  C  CH1   0  -0.082   7.2287  -0.1092   0.4521
 8RH  C42  C  CH2   0  -0.513   7.7385   0.6777  -0.7128
 8RH  C41  C  CH2   0  -0.480   8.1963  -0.7321  -0.5027
 8RH  H1   H  HCR6  0   0.299  -3.7916   1.2249  -0.3069
 8RH  H2   H  HCR5  0   0.268  -0.8008  -4.5015   0.7432
 8RH  H3   H  HCH2  0   0.260  -5.7171   0.0521  -1.1662
 8RH  H4   H  HCH2  0   0.260  -5.9208   0.1858   0.5798
 8RH  H5   H  HCH2  0   0.297  -6.9716  -2.1112  -1.1596
 8RH  H6   H  HCH2  0   0.296  -7.1667  -2.0001   0.5880
 8RH  H7   H  HCH3  0   0.268   5.8619   3.2628  -1.0281
 8RH  H8   H  HCH3  0   0.236   4.7451   2.3443  -2.0587
 8RH  H9   H  HCH3  0   0.245   4.5123   4.0920  -1.8240
 8RH  H10  H  HCR6  0   0.302   2.5211   2.9563  -2.4139
 8RH  H11  H  HCR6  0   0.289   0.1102   2.5476  -2.3962
 8RH  H12  H  HNH1  0   0.410  -4.7952  -2.3480   0.1150
 8RH  H13  H  HCR6  0   0.255   1.1447  -0.4144   1.7729
 8RH  H14  H  HCR6  0   0.261   3.5641  -0.1632   1.8494
 8RH  H15  H  HCH3  0   0.254   4.8278  -4.7227   0.2084
 8RH  H16  H  HCH3  0   0.247   3.6588  -4.8305  -1.1028
 8RH  H17  H  HCH3  0   0.244   5.0137  -3.7114  -1.2110
 8RH  H18  H  HCR6  0   0.252   1.6094  -4.0370  -0.4621
 8RH  H19  H  HNH1  0   0.394   5.1724   0.1498   0.1252
 8RH  H20  H  HCH1  0   0.271   7.6054   0.1605   1.4336
 8RH  H21  H  HCH2  0   0.254   7.0534   0.8598  -1.5318
 8RH  H22  H  HCH2  0   0.262   8.4251   1.4888  -0.5113
 8RH  H23  H  HCH2  0   0.258   9.2052  -0.9075  -0.1538
 8RH  H24  H  HCH2  0   0.256   7.8137  -1.4880  -1.1756

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
 8RH  C41  C34  single    1.495  0.020  1.495
 8RH  C41  C42  single    1.497  0.020  1.497
 8RH  C34  C42  single    1.495  0.020  1.495
 8RH  C34  N32  single    1.426  0.020  1.426
 8RH  N32  C31  single    1.348  0.020  1.348
 8RH  C38  O37  single    1.418  0.020  1.418
 8RH  C31  O33  double    1.221  0.020  1.221
 8RH  C31  C27  single    1.496  0.020  1.496
 8RH  O37  C22  single    1.340  0.020  1.340
 8RH  F36  C20  single    1.336  0.020  1.336
 8RH  C30  C25  single    1.502  0.020  1.502
 8RH  C27  C25  aromatic  1.401  0.020  1.401
 8RH  C27  C29  aromatic  1.392  0.020  1.392
 8RH  C22  C20  aromatic  1.396  0.020  1.396
 8RH  C22  C24  aromatic  1.389  0.020  1.389
 8RH  C20  C21  aromatic  1.375  0.020  1.375
 8RH  C25  C26  aromatic  1.391  0.020  1.391
 8RH  C29  C28  aromatic  1.382  0.020  1.382
 8RH  C24  C23  aromatic  1.391  0.020  1.391
 8RH  C21  F35  single    1.332  0.020  1.332
 8RH  C21  C19  aromatic  1.388  0.020  1.388
 8RH  C26  C17  aromatic  1.395  0.020  1.395
 8RH  C28  C17  aromatic  1.394  0.020  1.394
 8RH  C17  C8   single    1.458  0.020  1.458
 8RH  C23  C19  aromatic  1.378  0.020  1.378
 8RH  C19  O18  single    1.374  0.020  1.374
 8RH  C8   N6   aromatic  1.368  0.020  1.368
 8RH  C8   C9   aromatic  1.381  0.020  1.381
 8RH  N5   N6   aromatic  1.335  0.020  1.335
 8RH  N5   C1   aromatic  1.293  0.020  1.293
 8RH  O18  C1   single    1.355  0.020  1.355
 8RH  N6   C4   aromatic  1.359  0.020  1.359
 8RH  C1   C3   aromatic  1.409  0.020  1.409
 8RH  C9   N7   aromatic  1.351  0.020  1.351
 8RH  C4   N7   aromatic  1.319  0.020  1.319
 8RH  C4   C2   aromatic  1.430  0.020  1.430
 8RH  C3   C2   aromatic  1.383  0.020  1.383
 8RH  C2   N10  single    1.335  0.020  1.335
 8RH  N10  C11  single    1.442  0.020  1.442
 8RH  C11  C12  single    1.523  0.020  1.523
 8RH  C12  C13  single    1.504  0.020  1.504
 8RH  F14  C13  single    1.340  0.020  1.340
 8RH  C13  F15  single    1.342  0.020  1.342
 8RH  C13  F16  single    1.342  0.020  1.342
 8RH  C3   H1   single    0.930  0.020  1.080
 8RH  C9   H2   single    0.930  0.020  1.080
 8RH  C11  H3   single    0.970  0.020  1.090
 8RH  C11  H4   single    0.970  0.020  1.090
 8RH  C12  H5   single    0.970  0.020  1.090
 8RH  C12  H6   single    0.970  0.020  1.090
 8RH  C38  H7   single    0.970  0.020  1.090
 8RH  C38  H8   single    0.970  0.020  1.090
 8RH  C38  H9   single    0.970  0.020  1.090
 8RH  C24  H10  single    0.930  0.020  1.080
 8RH  C23  H11  single    0.930  0.020  1.080
 8RH  N10  H12  single    0.860  0.020  1.020
 8RH  C28  H13  single    0.930  0.020  1.080
 8RH  C29  H14  single    0.930  0.020  1.080
 8RH  C30  H15  single    0.970  0.020  1.090
 8RH  C30  H16  single    0.970  0.020  1.090
 8RH  C30  H17  single    0.970  0.020  1.090
 8RH  C26  H18  single    0.930  0.020  1.080
 8RH  N32  H19  single    0.860  0.020  1.020
 8RH  C34  H20  single    0.970  0.020  1.090
 8RH  C42  H21  single    0.970  0.020  1.090
 8RH  C42  H22  single    0.970  0.020  1.090
 8RH  C41  H23  single    0.970  0.020  1.090
 8RH  C41  H24  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
 8RH  N5   C1   O18  116.63  3.000
 8RH  O18  C1   C3   116.77  3.000
 8RH  N5   C1   C3   126.61  3.000
 8RH  N10  C2   C4   118.02  3.000
 8RH  N10  C2   C3   125.52  3.000
 8RH  C4   C2   C3   116.46  3.000
 8RH  H1   C3   C2   122.40  3.000
 8RH  H1   C3   C1   119.75  3.000
 8RH  C2   C3   C1   117.86  3.000
 8RH  C17  C8   N6   123.20  3.000
 8RH  N6   C8   C9   103.99  3.000
 8RH  C17  C8   C9   132.82  3.000
 8RH  H2   C9   N7   121.83  3.000
 8RH  H2   C9   C8   126.48  3.000
 8RH  N7   C9   C8   111.67  3.000
 8RH  H4   C11  H3   107.38  3.000
 8RH  H4   C11  N10  110.11  3.000
 8RH  H3   C11  N10  109.59  3.000
 8RH  H4   C11  C12  110.55  3.000
 8RH  H3   C11  C12  110.26  3.000
 8RH  N10  C11  C12  108.93  3.000
 8RH  H6   C12  H5   107.49  3.000
 8RH  H6   C12  C13  108.11  3.000
 8RH  H5   C12  C13  108.16  3.000
 8RH  H6   C12  C11  110.04  3.000
 8RH  H5   C12  C11  110.00  3.000
 8RH  C13  C12  C11  112.88  3.000
 8RH  F14  C13  F15  106.82  3.000
 8RH  F15  C13  F16  106.48  3.000
 8RH  F14  C13  F16  106.83  3.000
 8RH  F16  C13  C12  112.47  3.000
 8RH  F15  C13  C12  112.37  3.000
 8RH  F14  C13  C12  111.49  3.000
 8RH  C19  O18  C1   115.81  3.000
 8RH  C21  C20  C22  121.12  3.000
 8RH  C21  C20  F36  119.33  3.000
 8RH  C22  C20  F36  119.53  3.000
 8RH  C24  C22  O37  126.05  3.000
 8RH  C24  C22  C20  118.09  3.000
 8RH  O37  C22  C20  115.86  3.000
 8RH  C38  O37  C22  117.96  3.000
 8RH  H9   C38  H8   109.01  3.000
 8RH  H9   C38  H7   108.89  3.000
 8RH  H8   C38  H7   109.15  3.000
 8RH  H9   C38  O37  111.72  3.000
 8RH  H8   C38  O37  111.72  3.000
 8RH  H7   C38  O37  106.27  3.000
 8RH  H10  C24  C23  118.63  3.000
 8RH  H10  C24  C22  120.84  3.000
 8RH  C23  C24  C22  120.50  3.000
 8RH  H11  C23  C19  119.52  3.000
 8RH  H11  C23  C24  119.73  3.000
 8RH  C19  C23  C24  120.75  3.000
 8RH  C21  C19  C23  118.98  3.000
 8RH  C23  C19  O18  121.05  3.000
 8RH  C21  C19  O18  119.94  3.000
 8RH  F35  C21  C19  120.15  3.000
 8RH  C19  C21  C20  120.49  3.000
 8RH  F35  C21  C20  119.30  3.000
 8RH  N6   N5   C1   114.45  3.000
 8RH  C4   N6   N5   126.46  3.000
 8RH  C4   N6   C8   107.87  3.000
 8RH  N5   N6   C8   125.61  3.000
 8RH  C4   N7   C9   105.07  3.000
 8RH  N7   C4   N6   111.40  3.000
 8RH  N7   C4   C2   130.50  3.000
 8RH  N6   C4   C2   118.09  3.000
 8RH  H12  N10  C11  119.23  3.000
 8RH  H12  N10  C2   117.31  3.000
 8RH  C11  N10  C2   123.32  3.000
 8RH  C26  C17  C28  118.61  3.000
 8RH  C28  C17  C8   121.38  3.000
 8RH  C26  C17  C8   120.00  3.000
 8RH  H13  C28  C29  119.42  3.000
 8RH  H13  C28  C17  120.77  3.000
 8RH  C29  C28  C17  119.81  3.000
 8RH  H14  C29  C27  119.95  3.000
 8RH  H14  C29  C28  118.79  3.000
 8RH  C27  C29  C28  121.24  3.000
 8RH  C31  C27  C25  121.36  3.000
 8RH  C25  C27  C29  119.87  3.000
 8RH  C31  C27  C29  118.76  3.000
 8RH  C26  C25  C30  119.34  3.000
 8RH  C26  C25  C27  118.07  3.000
 8RH  C30  C25  C27  122.54  3.000
 8RH  H17  C30  H16  107.81  3.000
 8RH  H17  C30  H15  107.08  3.000
 8RH  H16  C30  H15  107.84  3.000
 8RH  H17  C30  C25  111.84  3.000
 8RH  H16  C30  C25  110.52  3.000
 8RH  H15  C30  C25  111.56  3.000
 8RH  H18  C26  C25  118.69  3.000
 8RH  H18  C26  C17  118.97  3.000
 8RH  C25  C26  C17  122.32  3.000
 8RH  N32  C31  O33  123.08  3.000
 8RH  O33  C31  C27  122.58  3.000
 8RH  N32  C31  C27  114.34  3.000
 8RH  H19  N32  C34  118.11  3.000
 8RH  H19  N32  C31  118.87  3.000
 8RH  C34  N32  C31  122.97  3.000
 8RH  H20  C34  C41  117.15  3.000
 8RH  H20  C34  C42  117.09  3.000
 8RH  C41  C34  C42   60.08  3.000
 8RH  H20  C34  N32  115.12  3.000
 8RH  C42  C34  N32  117.43  3.000
 8RH  C41  C34  N32  118.97  3.000
 8RH  H22  C42  H21  114.60  3.000
 8RH  H22  C42  C41  119.07  3.000
 8RH  H21  C42  C41  117.25  3.000
 8RH  H22  C42  C34  117.77  3.000
 8RH  H21  C42  C34  117.51  3.000
 8RH  C41  C42  C34   59.96  3.000
 8RH  H24  C41  H23  114.65  3.000
 8RH  H24  C41  C42  117.55  3.000
 8RH  H23  C41  C42  118.89  3.000
 8RH  H24  C41  C34  117.34  3.000
 8RH  H23  C41  C34  117.72  3.000
 8RH  C42  C41  C34   59.96  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
 8RH  CONST_01  C8   N6   N5   C1    180.00   0.0  0
 8RH  CONST_02  C4   N6   N5   C1      0.00   0.0  0
 8RH  CONST_03  C4   C2   C3   C1      0.00   0.0  0
 8RH  CONST_04  C8   N6   C4   C2    180.00   0.0  0
 8RH  CONST_05  N5   N6   C4   C2      0.00   0.0  0
 8RH  CONST_06  C9   N7   C4   C2    180.00   0.0  0
 8RH  CONST_07  N5   C1   C3   C2      0.00   0.0  0
 8RH  CONST_08  N6   N5   C1   C3      0.00   0.0  0
 8RH  CONST_09  N6   C4   C2   C3      0.00   0.0  0
 8RH  CONST_10  N7   C4   C2   C3    180.00   0.0  0
 8RH  CONST_11  C25  C26  C17  C8    180.00   0.0  0
 8RH  CONST_12  C29  C28  C17  C8    180.00   0.0  0
 8RH  CONST_13  N7   C4   N6   C8      0.00   0.0  0
 8RH  CONST_14  C4   N7   C9   C8      0.00   0.0  0
 8RH  CONST_17  N5   N6   C8   C9    180.00   0.0  0
 8RH  CONST_18  C4   N6   C8   C9      0.00   0.0  0
 8RH  CONST_19  N6   C4   N7   C9      0.00   0.0  0
 8RH  CONST_20  C23  C24  C22  C20     0.00   0.0  0
 8RH  CONST_21  C23  C19  C21  C20     0.00   0.0  0
 8RH  CONST_22  C19  C21  C20  C22     0.00   0.0  0
 8RH  CONST_23  C19  C23  C24  C22     0.00   0.0  0
 8RH  CONST_24  C21  C20  C22  C24     0.00   0.0  0
 8RH  CONST_25  C21  C19  C23  C24     0.00   0.0  0
 8RH  CONST_26  C17  C8   N6   N5      0.00   0.0  0
 8RH  CONST_27  N7   C4   N6   N5    180.00   0.0  0
 8RH  CONST_30  N7   C9   C8   N6      0.00   0.0  0
 8RH  CONST_31  C17  C8   C9   N7    180.00   0.0  0
 8RH  CONST_32  C17  C8   N6   C4    180.00   0.0  0
 8RH  CONST_33  C27  C25  C26  C17     0.00   0.0  0
 8RH  CONST_34  C27  C29  C28  C17     0.00   0.0  0
 8RH  CONST_35  C25  C27  C29  C28     0.00   0.0  0
 8RH  CONST_36  C25  C26  C17  C28     0.00   0.0  0
 8RH  CONST_37  C26  C25  C27  C29     0.00   0.0  0
 8RH  CONST_38  C26  C17  C28  C29     0.00   0.0  0
 8RH  CONST_39  N10  C2   C3   C1    180.00   0.0  0
 8RH  CONST_40  O18  C1   C3   C2    180.00   0.0  0
 8RH  CONST_41  C20  C21  C19  O18   180.00   0.0  0
 8RH  CONST_42  C24  C23  C19  O18   180.00   0.0  0
 8RH  CONST_43  N6   N5   C1   O18   180.00   0.0  0
 8RH  CONST_44  C24  C22  C20  F36   180.00   0.0  0
 8RH  CONST_45  C19  C21  C20  F36   180.00   0.0  0
 8RH  CONST_46  F35  C21  C20  C22   180.00   0.0  0
 8RH  CONST_47  C21  C20  C22  O37   180.00   0.0  0
 8RH  CONST_48  C23  C24  C22  O37   180.00   0.0  0
 8RH  CONST_49  F35  C21  C19  C23   180.00   0.0  0
 8RH  CONST_50  N10  C2   C4   N6    180.00   0.0  0
 8RH  CONST_51  N10  C2   C4   N7      0.00   0.0  0
 8RH  CONST_52  C30  C25  C26  C17   180.00   0.0  0
 8RH  CONST_53  C31  C27  C29  C28   180.00   0.0  0
 8RH  CONST_54  C30  C25  C27  C29   180.00   0.0  0
 8RH  CONST_55  C31  C27  C25  C26   180.00   0.0  0
 8RH  CONST_56  H18  C26  C17  C8      0.00   0.0  0
 8RH  CONST_57  H13  C28  C17  C8      0.00   0.0  0
 8RH  CONST_58  H10  C24  C22  C20   180.00   0.0  0
 8RH  CONST_59  H11  C23  C24  C22   180.00   0.0  0
 8RH  CONST_60  H1   C3   C1   N5    180.00   0.0  0
 8RH  CONST_61  H2   C9   C8   N6    180.00   0.0  0
 8RH  CONST_62  H14  C29  C28  C17   180.00   0.0  0
 8RH  CONST_63  C34  N32  C31  C27   180.00   0.0  0
 8RH  CONST_64  C11  N10  C2   C3      0.00   0.0  0
 8RH  CONST_65  C4   C2   N10  C11   180.00   0.0  0
 8RH  CONST_66  H12  N10  C2   C3    180.00   0.0  0
 8RH  CONST_67  C34  N32  C31  O33     0.00   0.0  0
 8RH  CONST_68  H19  N32  C31  C27     0.00   0.0  0
 8RH  Var_01    C21  C19  O18  C1    -76.06  30.0  2
 8RH  Var_02    N5   C1   O18  C19     2.68  30.0  2
 8RH  Var_03    C42  C41  C34  N32   106.79  30.0  1
 8RH  Var_04    H21  C42  C41  C34  -107.60  30.0  1
 8RH  Var_05    C24  C22  O37  C38     3.17  30.0  2
 8RH  Var_06    N32  C31  C27  C29   -50.30  30.0  2
 8RH  Var_07    C41  C34  N32  C31    69.01  30.0  1
 8RH  Var_08    H15  C30  C25  C27    70.04  30.0  2
 8RH  Var_09    C12  C11  N10  C2    177.05  30.0  3
 8RH  Var_10    H7   C38  O37  C22   178.78  30.0  3
 8RH  Var_11    F14  C13  C12  C11  -179.90  30.0  3
 8RH  Var_12    N10  C11  C12  C13   179.61  30.0  1

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
 8RH  chir_01  C34  C41  C42  N32  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
 8RH  plan-1  O18  0.020
 8RH  plan-1  C20  0.020
 8RH  plan-1  F36  0.020
 8RH  plan-1  C22  0.020
 8RH  plan-1  O37  0.020
 8RH  plan-1  C24  0.020
 8RH  plan-1  C23  0.020
 8RH  plan-1  C19  0.020
 8RH  plan-1  C21  0.020
 8RH  plan-1  F35  0.020
 8RH  plan-1  H10  0.020
 8RH  plan-1  H11  0.020
 8RH  plan-2  C8   0.020
 8RH  plan-2  C17  0.020
 8RH  plan-2  C28  0.020
 8RH  plan-2  C29  0.020
 8RH  plan-2  C27  0.020
 8RH  plan-2  C25  0.020
 8RH  plan-2  C30  0.020
 8RH  plan-2  C26  0.020
 8RH  plan-2  C31  0.020
 8RH  plan-2  H13  0.020
 8RH  plan-2  H14  0.020
 8RH  plan-2  H18  0.020
 8RH  plan-3  C1   0.020
 8RH  plan-3  C2   0.020
 8RH  plan-3  C3   0.020
 8RH  plan-3  C8   0.020
 8RH  plan-3  C9   0.020
 8RH  plan-3  O18  0.020
 8RH  plan-3  N5   0.020
 8RH  plan-3  N6   0.020
 8RH  plan-3  N7   0.020
 8RH  plan-3  C4   0.020
 8RH  plan-3  N10  0.020
 8RH  plan-3  C17  0.020
 8RH  plan-3  H1   0.020
 8RH  plan-3  H2   0.020
 8RH  plan-4  C2   0.020
 8RH  plan-4  C11  0.020
 8RH  plan-4  N10  0.020
 8RH  plan-4  H12  0.020
 8RH  plan-5  C27  0.020
 8RH  plan-5  C31  0.020
 8RH  plan-5  O33  0.020
 8RH  plan-5  N32  0.020
 8RH  plan-5  C34  0.020
 8RH  plan-5  H19  0.020

