# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 08:49:38 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1
#
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
 63F  63F  N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide  ligand  73  47  .  2022-09-22  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_63F
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
 63F  C1    C  CR16  0  -0.269  -3.7190   -0.0990  -0.4297
 63F  C2    C  CR16  0  -0.287  -3.2473    1.3802  -2.2513
 63F  C3    C  CR16  0  -0.293  -4.6865    0.7742   0.0421
 63F  C4    C  CR16  0  -0.294  -4.2171    2.2642  -1.7989
 63F  C5    C  CR16  0  -0.296  -1.7381    4.1950   0.1789
 63F  C6    C  CR16  0  -0.293   0.3799    4.9362   1.0870
 63F  C7    C  CR16  0  -0.203  -1.5048    2.9207   0.6718
 63F  C8    C  CR16  0  -0.235   0.6060    3.6666   1.5883
 63F  C9    C  CR16  0  -0.224   5.1015   -4.0098   1.6088
 63F  C10   C  CR16  0  -0.289   4.8029   -2.6878   1.4582
 63F  C11   C  CR6   0   0.117  -2.9934    0.1904  -1.5817
 63F  C12   C  CR6   0   0.287  -4.9248    1.9488  -0.6531
 63F  C13   C  CR6   0   0.333  -0.7932    5.1828   0.3906
 63F  C14   C  CR6   0  -0.140  -0.3338    2.6693   1.3662
 63F  C15   C  CR6   0   0.066   4.3729   -4.9384   0.8569
 63F  C16   C  CR6   0   0.512   3.7744   -2.3480   0.5512
 63F  C18   C  C     0   0.545  -0.0421   -0.0945  -0.7360
 63F  C19   C  CH2   0  -0.512   3.8708   -9.3196  -1.1028
 63F  C20   C  CH2   0  -0.482   5.1998   -9.2536  -0.4149
 63F  C21   C  CH2   0  -0.354   3.6785    0.0280   1.2031
 63F  C22   C  CH2   0  -0.283   2.4736    0.2385   2.1020
 63F  C23   C  CH2   0  -0.324   2.3047   -0.7513  -0.5673
 63F  C24   C  CH1   0  -0.165   1.0220   -0.5533   0.2550
 63F  C25   C  CH1   0  -0.077   4.0010   -8.6097   0.2056
 63F  C26   C  CH2   0  -0.373  -1.9446   -0.7691  -2.0877
 63F  C27   C  CT    0   1.073  -7.1146    2.7637  -0.5645
 63F  C28   C  CT    0   1.077  -0.6499    6.8134  -1.2794
 63F  N29   N  N     0  -0.275   3.4231   -4.5546   0.0309
 63F  N30   N  N     0  -0.330   3.1154   -3.2971  -0.1214
 63F  N31   N  NT    0  -0.493   3.4310   -1.0588   0.2800
 63F  N32   N  N     0  -0.609   1.2740    0.4606   1.2836
 63F  N33   N  NH1   0  -0.655   3.8937   -7.1900   0.1976
 63F  N34   N  NH1   0  -0.625  -0.9067   -1.0415  -1.1188
 63F  O35   O  O     0  -0.479   5.5094   -6.8138   1.7402
 63F  O36   O  O     0  -0.458  -0.0205    1.0299  -1.2047
 63F  O39   O  O2    0  -0.522  -5.8469    2.8623  -0.1502
 63F  O40   O  O2    0  -0.520  -1.0554    6.4712  -0.0472
 63F  F41   F  F     0  -0.300  -7.6727    1.5931  -0.2481
 63F  F42   F  F     0  -0.277  -7.8061    3.7274   0.0230
 63F  F43   F  F     0  -0.300  -7.2402    2.9036  -1.8861
 63F  F44   F  F     0  -0.297  -1.2218    6.0747  -2.2310
 63F  F45   F  F     0  -0.273  -0.9821    8.0779  -1.4738
 63F  F46   F  F     0  -0.297   0.6688    6.6926  -1.4364
 63F  S47   S  S     0   1.369  -0.0560    1.0711   2.0806
 63F  H1    H  HCR6  0   0.258  -3.5272   -1.0143   0.1154
 63F  H2    H  HCR6  0   0.260  -2.6818    1.6292  -3.1404
 63F  H3    H  HCR6  0   0.279  -5.2311    0.5487   0.9496
 63F  H4    H  HCR6  0   0.280  -4.3956    3.1964  -2.3187
 63F  H5    H  HCR6  0   0.282  -2.6561    4.4165  -0.3479
 63F  H6    H  HCR6  0   0.294   1.0967    5.7271   1.2617
 63F  H7    H  HCR6  0   0.296  -2.2331    2.1402   0.5054
 63F  H8    H  HCR6  0   0.289   1.5131    3.4734   2.1456
 63F  H9    H  HCR6  0   0.285   5.8819   -4.3310   2.2839
 63F  H10   H  HCR6  0   0.295   5.3500   -1.9429   2.0161
 63F  H19A  H  HCH2  0   0.259   3.3348  -10.2594  -1.1144
 63F  H20   H  HCH2  0   0.255   5.5865  -10.1492   0.0531
 63F  H20A  H  HCH2  0   0.256   5.9547   -8.6045  -0.8388
 63F  H21   H  HCH2  0   0.275   3.8773    0.9320   0.6236
 63F  H21A  H  HCH2  0   0.290   4.5536   -0.1493   1.8217
 63F  H22   H  HCH2  0   0.252   2.3521   -0.6266   2.7629
 63F  H22A  H  HCH2  0   0.283   2.6598    1.1106   2.7246
 63F  H23   H  HCH2  0   0.297   2.1460   -1.5403  -1.2968
 63F  H23A  H  HCH2  0   0.280   2.5297    0.1741  -1.1013
 63F  H24   H  HCH1  0   0.285   0.7464   -1.5112   0.7123
 63F  H25   H  HCH1  0   0.269   3.5766   -9.0991   1.0768
 63F  H26   H  HCH2  0   0.281  -2.4028   -1.7256  -2.3385
 63F  H26A  H  HCH2  0   0.265  -1.5011   -0.3812  -3.0062
 63F  HN33  H  HNH1  0   0.404   3.1684   -6.7507  -0.3499
 63F  HN34  H  HNH1  0   0.410  -0.9327   -1.9188  -0.6260
 63F  C17   C  C     0   0.552   4.6484   -6.4032   0.9761
 63F  O37   O  OS    0  -0.638   0.3242    1.2992   3.4665
 63F  O38   O  OS    0  -0.627  -1.2096    0.2370   1.7831
 63F  H19   H  HCH2  0   0.258   3.7336   -8.7128  -1.9893

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
 63F  C1   C3    aromatic  1.386  0.020  1.386
 63F  C1   C11   aromatic  1.392  0.020  1.392
 63F  C2   C4    aromatic  1.388  0.020  1.388
 63F  C2   C11   aromatic  1.389  0.020  1.389
 63F  C3   C12   aromatic  1.386  0.020  1.386
 63F  C4   C12   aromatic  1.383  0.020  1.383
 63F  C5   C7    aromatic  1.386  0.020  1.386
 63F  C5   C13   aromatic  1.383  0.020  1.383
 63F  C6   C8    aromatic  1.384  0.020  1.384
 63F  C6   C13   aromatic  1.386  0.020  1.386
 63F  C7   C14   aromatic  1.384  0.020  1.384
 63F  C8   C14   aromatic  1.388  0.020  1.388
 63F  C9   C10   aromatic  1.364  0.020  1.364
 63F  C9   C15   aromatic  1.399  0.020  1.399
 63F  C10  C16   aromatic  1.413  0.020  1.413
 63F  C11  C26   single    1.509  0.020  1.509
 63F  C12  O39   single    1.392  0.020  1.392
 63F  C13  O40   single    1.386  0.020  1.386
 63F  C14  S47   single    1.772  0.020  1.772
 63F  C15  C17   single    1.495  0.020  1.495
 63F  C15  N29   aromatic  1.316  0.020  1.316
 63F  C16  N30   aromatic  1.337  0.020  1.337
 63F  C16  N31   single    1.361  0.020  1.361
 63F  C17  N33   single    1.340  0.020  1.340
 63F  C17  O35   double    1.222  0.020  1.222
 63F  C18  C24   single    1.525  0.020  1.525
 63F  C18  N34   single    1.338  0.020  1.338
 63F  C18  O36   double    1.218  0.020  1.218
 63F  C19  C20   single    1.498  0.020  1.498
 63F  C19  C25   single    1.494  0.020  1.494
 63F  C20  C25   single    1.496  0.020  1.496
 63F  C21  C22   single    1.518  0.020  1.518
 63F  C21  N31   single    1.447  0.020  1.447
 63F  C22  N32   single    1.469  0.020  1.469
 63F  C23  C24   single    1.537  0.020  1.537
 63F  C23  N31   single    1.443  0.020  1.443
 63F  C24  N32   single    1.466  0.020  1.466
 63F  C25  N33   single    1.424  0.020  1.424
 63F  C26  N34   single    1.446  0.020  1.446
 63F  C27  O39   single    1.337  0.020  1.337
 63F  C27  F41   single    1.335  0.020  1.335
 63F  C27  F42   single    1.324  0.020  1.324
 63F  C27  F43   single    1.335  0.020  1.335
 63F  C28  O40   single    1.342  0.020  1.342
 63F  C28  F44   single    1.334  0.020  1.334
 63F  C28  F45   single    1.322  0.020  1.322
 63F  C28  F46   single    1.334  0.020  1.334
 63F  N29  N30   aromatic  1.303  0.020  1.303
 63F  N32  S47   single    1.666  0.020  1.666
 63F  O37  S47   double    1.455  0.020  1.455
 63F  O38  S47   double    1.454  0.020  1.454
 63F  C1   H1    single    0.930  0.020  1.080
 63F  C2   H2    single    0.930  0.020  1.080
 63F  C3   H3    single    0.930  0.020  1.080
 63F  C4   H4    single    0.930  0.020  1.080
 63F  C5   H5    single    0.930  0.020  1.080
 63F  C6   H6    single    0.930  0.020  1.080
 63F  C7   H7    single    0.930  0.020  1.080
 63F  C8   H8    single    0.930  0.020  1.080
 63F  C9   H9    single    0.930  0.020  1.080
 63F  C10  H10   single    0.930  0.020  1.080
 63F  C19  H19   single    0.970  0.020  1.090
 63F  C19  H19A  single    0.970  0.020  1.090
 63F  C20  H20   single    0.970  0.020  1.090
 63F  C20  H20A  single    0.970  0.020  1.090
 63F  C21  H21   single    0.970  0.020  1.090
 63F  C21  H21A  single    0.970  0.020  1.090
 63F  C22  H22   single    0.970  0.020  1.090
 63F  C22  H22A  single    0.970  0.020  1.090
 63F  C23  H23   single    0.970  0.020  1.090
 63F  C23  H23A  single    0.970  0.020  1.090
 63F  C24  H24   single    0.970  0.020  1.090
 63F  C25  H25   single    0.970  0.020  1.090
 63F  C26  H26   single    0.970  0.020  1.090
 63F  C26  H26A  single    0.970  0.020  1.090
 63F  N33  HN33  single    0.860  0.020  1.020
 63F  N34  HN34  single    0.860  0.020  1.020

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
 63F  H1    C1   C11  120.01  3.000
 63F  H1    C1   C3   119.01  3.000
 63F  C11   C1   C3   120.98  3.000
 63F  H2    C2   C11  119.83  3.000
 63F  H2    C2   C4   119.08  3.000
 63F  C11   C2   C4   121.08  3.000
 63F  H3    C3   C12  120.73  3.000
 63F  H3    C3   C1   120.36  3.000
 63F  C12   C3   C1   118.90  3.000
 63F  H4    C4   C12  120.66  3.000
 63F  H4    C4   C2   120.49  3.000
 63F  C12   C4   C2   118.83  3.000
 63F  H5    C5   C13  120.54  3.000
 63F  H5    C5   C7   120.29  3.000
 63F  C13   C5   C7   119.15  3.000
 63F  H6    C6   C13  120.79  3.000
 63F  H6    C6   C8   120.28  3.000
 63F  C13   C6   C8   118.91  3.000
 63F  H7    C7   C14  121.08  3.000
 63F  H7    C7   C5   119.73  3.000
 63F  C14   C7   C5   119.19  3.000
 63F  H8    C8   C14  121.44  3.000
 63F  H8    C8   C6   119.17  3.000
 63F  C14   C8   C6   119.39  3.000
 63F  H9    C9   C15  120.95  3.000
 63F  H9    C9   C10  121.02  3.000
 63F  C15   C9   C10  118.03  3.000
 63F  H10   C10  C16  122.33  3.000
 63F  H10   C10  C9   120.05  3.000
 63F  C16   C10  C9   117.61  3.000
 63F  C26   C11  C2   120.68  3.000
 63F  C26   C11  C1   120.51  3.000
 63F  C2    C11  C1   118.80  3.000
 63F  O39   C12  C4   119.25  3.000
 63F  O39   C12  C3   119.27  3.000
 63F  C4    C12  C3   121.40  3.000
 63F  O40   C13  C6   118.96  3.000
 63F  O40   C13  C5   119.10  3.000
 63F  C6    C13  C5   121.86  3.000
 63F  S47   C14  C8   118.50  3.000
 63F  S47   C14  C7   119.90  3.000
 63F  C8    C14  C7   121.49  3.000
 63F  N29   C15  C17  117.95  3.000
 63F  N29   C15  C9   121.30  3.000
 63F  C17   C15  C9   120.75  3.000
 63F  N31   C16  N30  116.60  3.000
 63F  N31   C16  C10  122.63  3.000
 63F  N30   C16  C10  120.74  3.000
 63F  O36   C18  N34  123.68  3.000
 63F  O36   C18  C24  121.02  3.000
 63F  N34   C18  C24  115.07  3.000
 63F  H19A  C19  H19  114.53  3.000
 63F  H19A  C19  C25  117.72  3.000
 63F  H19   C19  C25  117.49  3.000
 63F  H19A  C19  C20  118.86  3.000
 63F  H19   C19  C20  117.62  3.000
 63F  C25   C19  C20   59.98  3.000
 63F  H20A  C20  H20  114.63  3.000
 63F  H20A  C20  C25  117.61  3.000
 63F  H20   C20  C25  117.60  3.000
 63F  H20A  C20  C19  117.74  3.000
 63F  H20   C20  C19  118.64  3.000
 63F  C25   C20  C19   59.89  3.000
 63F  H21A  C21  H21  106.89  3.000
 63F  H21A  C21  N31  112.24  3.000
 63F  H21   C21  N31  108.32  3.000
 63F  H21A  C21  C22  108.96  3.000
 63F  H21   C21  C22  110.12  3.000
 63F  N31   C21  C22  110.25  3.000
 63F  H22A  C22  H22  107.87  3.000
 63F  H22A  C22  N32  109.72  3.000
 63F  H22   C22  N32  111.41  3.000
 63F  H22A  C22  C21  108.32  3.000
 63F  H22   C22  C21  109.62  3.000
 63F  N32   C22  C21  109.83  3.000
 63F  H23A  C23  H23  108.50  3.000
 63F  H23A  C23  N31  107.88  3.000
 63F  H23   C23  N31  110.72  3.000
 63F  H23A  C23  C24  108.94  3.000
 63F  H23   C23  C24  109.33  3.000
 63F  N31   C23  C24  111.40  3.000
 63F  H24   C24  N32  110.78  3.000
 63F  H24   C24  C23  108.68  3.000
 63F  N32   C24  C23  108.73  3.000
 63F  H24   C24  C18  111.01  3.000
 63F  N32   C24  C18  111.58  3.000
 63F  C23   C24  C18  105.87  3.000
 63F  H25   C25  N33  115.12  3.000
 63F  H25   C25  C20  116.88  3.000
 63F  N33   C25  C20  119.17  3.000
 63F  H25   C25  C19  117.03  3.000
 63F  N33   C25  C19  117.53  3.000
 63F  C20   C25  C19   60.13  3.000
 63F  H26A  C26  H26  106.81  3.000
 63F  H26A  C26  N34  109.83  3.000
 63F  H26   C26  N34  106.89  3.000
 63F  H26A  C26  C11  109.80  3.000
 63F  H26   C26  C11  110.07  3.000
 63F  N34   C26  C11  113.21  3.000
 63F  F43   C27  F42  108.30  3.000
 63F  F43   C27  F41  106.69  3.000
 63F  F42   C27  F41  108.35  3.000
 63F  F43   C27  O39  112.84  3.000
 63F  F42   C27  O39  107.70  3.000
 63F  F41   C27  O39  112.80  3.000
 63F  F46   C28  F45  108.54  3.000
 63F  F46   C28  F44  106.85  3.000
 63F  F45   C28  F44  108.49  3.000
 63F  F46   C28  O40  112.58  3.000
 63F  F45   C28  O40  107.64  3.000
 63F  F44   C28  O40  112.61  3.000
 63F  N30   N29  C15  121.67  3.000
 63F  N29   N30  C16  120.64  3.000
 63F  C23   N31  C21  110.37  3.000
 63F  C23   N31  C16  121.05  3.000
 63F  C21   N31  C16  122.75  3.000
 63F  S47   N32  C24  116.85  3.000
 63F  S47   N32  C22  116.15  3.000
 63F  C24   N32  C22  115.26  3.000
 63F  HN33  N33  C25  119.42  3.000
 63F  HN33  N33  C17  117.67  3.000
 63F  C25   N33  C17  122.68  3.000
 63F  HN34  N34  C26  118.28  3.000
 63F  HN34  N34  C18  119.57  3.000
 63F  C26   N34  C18  121.48  3.000
 63F  C27   O39  C12  117.88  3.000
 63F  C28   O40  C13  118.04  3.000
 63F  O38   S47  O37  119.47  3.000
 63F  O38   S47  N32  108.98  3.000
 63F  O37   S47  N32  107.72  3.000
 63F  O38   S47  C14  108.08  3.000
 63F  O37   S47  C14  106.47  3.000
 63F  N32   S47  C14  105.23  3.000
 63F  O35   C17  N33  124.25  3.000
 63F  O35   C17  C15  120.58  3.000
 63F  N33   C17  C15  115.17  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
 63F  CONST_01  C4    C12  C3   C1      0.00   0.0  0
 63F  CONST_02  C4    C2   C11  C1      0.00   0.0  0
 63F  CONST_03  C3    C12  C4   C2      0.00   0.0  0
 63F  CONST_04  C3    C1   C11  C2      0.00   0.0  0
 63F  CONST_05  C8    C14  C7   C5      0.00   0.0  0
 63F  CONST_06  C8    C6   C13  C5      0.00   0.0  0
 63F  CONST_07  C7    C14  C8   C6      0.00   0.0  0
 63F  CONST_08  C7    C5   C13  C6      0.00   0.0  0
 63F  CONST_09  N30   C16  C10  C9      0.00   0.0  0
 63F  CONST_10  N30   N29  C15  C9      0.00   0.0  0
 63F  CONST_11  N29   C15  C9   C10     0.00   0.0  0
 63F  CONST_12  N29   N30  C16  C10     0.00   0.0  0
 63F  CONST_13  C12   C3   C1   C11     0.00   0.0  0
 63F  CONST_14  C12   C4   C2   C11     0.00   0.0  0
 63F  CONST_15  C14   C7   C5   C13     0.00   0.0  0
 63F  CONST_16  C14   C8   C6   C13     0.00   0.0  0
 63F  CONST_17  C16   C10  C9   C15     0.00   0.0  0
 63F  CONST_18  C16   N30  N29  C15     0.00   0.0  0
 63F  CONST_19  N31   C16  C10  C9    180.00   0.0  0
 63F  CONST_20  N31   C16  N30  N29   180.00   0.0  0
 63F  CONST_21  O39   C12  C3   C1    180.00   0.0  0
 63F  CONST_22  O39   C12  C4   C2    180.00   0.0  0
 63F  CONST_23  C26   C11  C1   C3    180.00   0.0  0
 63F  CONST_24  C26   C11  C2   C4    180.00   0.0  0
 63F  CONST_25  S47   C14  C7   C5    180.00   0.0  0
 63F  CONST_26  S47   C14  C8   C6    180.00   0.0  0
 63F  CONST_27  O40   C13  C5   C7    180.00   0.0  0
 63F  CONST_28  O40   C13  C6   C8    180.00   0.0  0
 63F  CONST_29  C17   C15  C9   C10   180.00   0.0  0
 63F  CONST_30  N30   N29  C15  C17   180.00   0.0  0
 63F  CONST_31  H2    C2   C11  C1    180.00   0.0  0
 63F  CONST_32  H1    C1   C11  C2    180.00   0.0  0
 63F  CONST_33  H4    C4   C12  C3    180.00   0.0  0
 63F  CONST_34  H3    C3   C12  C4    180.00   0.0  0
 63F  CONST_35  H6    C6   C13  C5    180.00   0.0  0
 63F  CONST_36  H5    C5   C13  C6    180.00   0.0  0
 63F  CONST_37  H8    C8   C14  C7    180.00   0.0  0
 63F  CONST_38  H7    C7   C14  C8    180.00   0.0  0
 63F  CONST_39  H10   C10  C9   C15   180.00   0.0  0
 63F  CONST_40  H9    C9   C10  C16   180.00   0.0  0
 63F  CONST_41  C25   N33  C17  C15   180.00   0.0  0
 63F  CONST_42  C26   N34  C18  C24   180.00   0.0  0
 63F  CONST_43  O35   C17  N33  C25     0.00   0.0  0
 63F  CONST_44  HN33  N33  C17  C15     0.00   0.0  0
 63F  CONST_45  HN34  N34  C18  C24     0.00   0.0  0
 63F  CONST_46  O36   C18  N34  C26     0.00   0.0  0
 63F  Var_01    C21   N31  C16  C10   -24.39  30.0  2
 63F  Var_02    C22   C21  N31  C16   -91.91  30.0  1
 63F  Var_03    C24   C23  N31  C16    92.72  30.0  1
 63F  Var_04    C24   N32  C22  C21    52.36  30.0  1
 63F  Var_05    N32   C22  C21  N31   -55.59  30.0  1
 63F  Var_06    N32   S47  C14  C7    116.32  30.0  2
 63F  Var_07    C22   N32  S47  C14   115.52  30.0  2
 63F  Var_08    N33   C25  C20  C19  -106.85  30.0  1
 63F  Var_09    N34   C26  C11  C1    -57.99  30.0  2
 63F  Var_10    N33   C17  C15  C9   -179.46  30.0  2
 63F  Var_11    C19   C25  N33  C17  -141.90  30.0  2
 63F  Var_12    C18   N34  C26  C11   -67.29  30.0  3
 63F  Var_13    F41   C27  O39  C12    61.07  30.0  3
 63F  Var_14    F44   C28  O40  C13    61.47  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
 63F  chir_01  C24  C18  C23  N32  negativ
 63F  chir_02  C25  C19  C20  N33  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
 63F  plan-1  C1    0.020
 63F  plan-1  C2    0.020
 63F  plan-1  C3    0.020
 63F  plan-1  C4    0.020
 63F  plan-1  C11   0.020
 63F  plan-1  C12   0.020
 63F  plan-1  C26   0.020
 63F  plan-1  O39   0.020
 63F  plan-1  H1    0.020
 63F  plan-1  H2    0.020
 63F  plan-1  H3    0.020
 63F  plan-1  H4    0.020
 63F  plan-2  C5    0.020
 63F  plan-2  C6    0.020
 63F  plan-2  C7    0.020
 63F  plan-2  C8    0.020
 63F  plan-2  C13   0.020
 63F  plan-2  C14   0.020
 63F  plan-2  O40   0.020
 63F  plan-2  S47   0.020
 63F  plan-2  H5    0.020
 63F  plan-2  H6    0.020
 63F  plan-2  H7    0.020
 63F  plan-2  H8    0.020
 63F  plan-3  C9    0.020
 63F  plan-3  C10   0.020
 63F  plan-3  C15   0.020
 63F  plan-3  C16   0.020
 63F  plan-3  N29   0.020
 63F  plan-3  N30   0.020
 63F  plan-3  N31   0.020
 63F  plan-3  H9    0.020
 63F  plan-3  H10   0.020
 63F  plan-3  C17   0.020
 63F  plan-4  C15   0.020
 63F  plan-4  C25   0.020
 63F  plan-4  N33   0.020
 63F  plan-4  O35   0.020
 63F  plan-4  HN33  0.020
 63F  plan-4  C17   0.020
 63F  plan-5  C18   0.020
 63F  plan-5  C24   0.020
 63F  plan-5  C26   0.020
 63F  plan-5  N34   0.020
 63F  plan-5  O36   0.020
 63F  plan-5  HN34  0.020

