# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 02:08:14 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: (4~{S})-~{N}4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[C@@H](C)CCCN)c2n1
#
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
 H3F  H3F  "Tafenoquine"
  ligand  61  33  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H3F
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
 H3F  C01  C  CH3   0  -0.737   4.7846   0.5359  19.6181
 H3F  C02  C  CR6   0   0.201   5.7900  -0.2040  20.4516
 H3F  C03  C  CR16  0  -0.456   6.6889  -1.0014  19.8040
 H3F  C04  C  CR6   0   0.520   7.6748  -1.7044  20.5346
 H3F  N05  N  N     0  -0.520   7.7945  -1.6114  21.8179
 H3F  C06  C  CR66  0   0.090   6.9279  -0.8275  22.5033
 H3F  C07  C  CR66  0   0.011   5.8765  -0.1084  21.8853
 H3F  C08  C  CR6   0   0.070   5.0091   0.6441  22.7061
 H3F  C09  C  CR6   0   0.395   5.1995   0.6960  24.0736
 H3F  C10  C  CR16  0  -0.536   6.2595   0.0062  24.6756
 H3F  C11  C  CR6   0   0.384   7.1241  -0.7696  23.9223
 H3F  N12  N  NH1   0  -0.691   8.1770  -1.4624  24.4351
 H3F  C13  C  CH1   0  -0.096   8.3326  -1.9264  25.8091
 H3F  C14  C  CH3   0  -0.679   8.7031  -0.8079  26.7822
 H3F  C15  C  CH2   0  -0.421   7.1418  -2.7729  26.2738
 H3F  C16  C  CH2   0  -0.455   7.3100  -3.4142  27.6494
 H3F  C17  C  CH2   0  -0.291   8.5386  -4.3009  27.8099
 H3F  N18  N  NH2   0  -0.793   8.5866  -5.3370  26.7894
 H3F  O19  O  O2    0  -0.465   4.3098   1.4292  24.7660
 H3F  C20  C  CH3   0  -0.438   4.4467   1.5332  26.1688
 H3F  O21  O  O2    0  -0.501   3.9469   1.3472  22.1874
 H3F  C22  C  CR6   0   0.401   2.7241   0.7613  22.1843
 H3F  C23  C  CR16  0  -0.322   1.6453   1.5828  21.8642
 H3F  C24  C  CR16  0  -0.230   0.3728   1.0477  21.7998
 H3F  C25  C  CR16  0  -0.310   0.1518  -0.3034  22.0434
 H3F  C26  C  CR6   0  -0.179   1.2334  -1.1103  22.3575
 H3F  C27  C  CR16  0  -0.354   2.5222  -0.5876  22.4356
 H3F  C28  C  CT    0   1.048   1.0605  -2.5747  22.6201
 H3F  F29  F  F     0  -0.314   1.4329  -2.9025  23.8655
 H3F  F30  F  F     0  -0.314   1.8128  -3.3209  21.7977
 H3F  F31  F  F     0  -0.302  -0.2034  -2.9795  22.4705
 H3F  O32  O  O2    0  -0.470   8.4961  -2.4789  19.8218
 H3F  C33  C  CH3   0  -0.418   9.4980  -3.1991  20.5219
 H3F  H1   H  HCH3  0   0.252   3.7650   0.1989  19.8064
 H3F  H2   H  HCH3  0   0.254   4.8154   1.6094  19.7958
 H3F  H3   H  HCH3  0   0.255   4.9881   0.3671  18.5621
 H3F  H4   H  HCR6  0   0.267   6.6582  -1.0973  18.7261
 H3F  H5   H  HCR6  0   0.289   6.3979   0.0800  25.7420
 H3F  H6   H  HNH1  0   0.383   8.6250  -2.0435  23.7433
 H3F  H7   H  HCH1  0   0.246   9.2010  -2.5865  25.7525
 H3F  H8   H  HCH3  0   0.237   9.1231  -1.2267  27.6970
 H3F  H9   H  HCH3  0   0.237   9.4574  -0.1556  26.3426
 H3F  H10  H  HCH3  0   0.227   7.8522  -0.1933  27.0771
 H3F  H11  H  HCH2  0   0.227   6.2358  -2.1617  26.2905
 H3F  H12  H  HCH2  0   0.222   6.9719  -3.5511  25.5267
 H3F  H13  H  HCH2  0   0.225   7.3370  -2.6449  28.4257
 H3F  H14  H  HCH2  0   0.227   6.4157  -4.0104  27.8582
 H3F  H15  H  HCH2  0   0.204   8.5406  -4.6964  28.8356
 H3F  H16  H  HCH2  0   0.214   9.4459  -3.6964  27.7234
 H3F  H17  H  HNH2  0   0.345   9.4122  -5.9068  26.9221
 H3F  H18  H  HNH2  0   0.336   7.7991  -5.9625  26.9110
 H3F  H20  H  HCH3  0   0.261   3.6292   2.1640  26.5089
 H3F  H21  H  HCH3  0   0.229   4.3684   0.5616  26.6634
 H3F  H22  H  HCH3  0   0.229   5.3921   2.0007  26.4559
 H3F  H23  H  HCR6  0   0.275   1.8118   2.6347  21.6695
 H3F  H24  H  HCR6  0   0.269  -0.4630   1.6893  21.5551
 H3F  H25  H  HCR6  0   0.268  -0.8516  -0.6996  21.9835
 H3F  H26  H  HCR6  0   0.295   3.3605  -1.2279  22.6813
 H3F  H27  H  HCH3  0   0.246  10.0445  -3.7619  19.7696
 H3F  H28  H  HCH3  0   0.228  10.1864  -2.5329  21.0445
 H3F  H29  H  HCH3  0   0.227   9.0669  -3.8917  21.2467

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
 H3F  C01  C02  single    1.501  0.020  1.501
 H3F  F31  C28  single    1.336  0.020  1.336
 H3F  C03  C02  aromatic  1.365  0.020  1.365
 H3F  C03  C04  aromatic  1.414  0.020  1.414
 H3F  F30  C28  single    1.341  0.020  1.341
 H3F  O32  C33  single    1.419  0.020  1.419
 H3F  O32  C04  single    1.335  0.020  1.335
 H3F  C02  C07  aromatic  1.439  0.020  1.439
 H3F  C25  C24  aromatic  1.391  0.020  1.391
 H3F  C25  C26  aromatic  1.386  0.020  1.386
 H3F  C28  C26  single    1.498  0.020  1.498
 H3F  C28  F29  single    1.341  0.020  1.341
 H3F  C24  C23  aromatic  1.382  0.020  1.382
 H3F  C04  N05  aromatic  1.292  0.020  1.292
 H3F  C26  C27  aromatic  1.393  0.020  1.393
 H3F  C23  C22  aromatic  1.393  0.020  1.393
 H3F  C27  C22  aromatic  1.387  0.020  1.387
 H3F  C22  O21  single    1.356  0.020  1.356
 H3F  C07  C08  aromatic  1.412  0.020  1.412
 H3F  C07  C06  aromatic  1.416  0.020  1.416
 H3F  O21  C08  single    1.375  0.020  1.375
 H3F  N05  C06  aromatic  1.355  0.020  1.355
 H3F  C08  C09  aromatic  1.382  0.020  1.382
 H3F  C06  C11  aromatic  1.434  0.020  1.434
 H3F  C09  O19  single    1.345  0.020  1.345
 H3F  C09  C10  aromatic  1.401  0.020  1.401
 H3F  C11  C10  aromatic  1.384  0.020  1.384
 H3F  C11  N12  single    1.361  0.020  1.361
 H3F  O19  C20  single    1.413  0.020  1.413
 H3F  N12  C13  single    1.459  0.020  1.459
 H3F  N18  C17  single    1.455  0.020  1.455
 H3F  C13  C15  single    1.533  0.020  1.533
 H3F  C13  C14  single    1.528  0.020  1.528
 H3F  C15  C16  single    1.527  0.020  1.527
 H3F  C17  C16  single    1.524  0.020  1.524
 H3F  C01  H1   single    0.970  0.020  1.090
 H3F  C01  H2   single    0.970  0.020  1.090
 H3F  C01  H3   single    0.970  0.020  1.090
 H3F  C03  H4   single    0.930  0.020  1.080
 H3F  C10  H5   single    0.930  0.020  1.080
 H3F  N12  H6   single    0.890  0.020  1.040
 H3F  C13  H7   single    0.970  0.020  1.090
 H3F  C14  H8   single    0.970  0.020  1.090
 H3F  C14  H9   single    0.970  0.020  1.090
 H3F  C14  H10  single    0.970  0.020  1.090
 H3F  C15  H11  single    0.970  0.020  1.090
 H3F  C15  H12  single    0.970  0.020  1.090
 H3F  C16  H13  single    0.970  0.020  1.090
 H3F  C16  H14  single    0.970  0.020  1.090
 H3F  C17  H15  single    0.970  0.020  1.090
 H3F  C17  H16  single    0.970  0.020  1.090
 H3F  N18  H17  single    0.890  0.020  1.040
 H3F  N18  H18  single    0.890  0.020  1.040
 H3F  C20  H20  single    0.970  0.020  1.090
 H3F  C20  H21  single    0.970  0.020  1.090
 H3F  C20  H22  single    0.970  0.020  1.090
 H3F  C23  H23  single    0.930  0.020  1.080
 H3F  C24  H24  single    0.930  0.020  1.080
 H3F  C25  H25  single    0.930  0.020  1.080
 H3F  C27  H26  single    0.930  0.020  1.080
 H3F  C33  H27  single    0.970  0.020  1.090
 H3F  C33  H28  single    0.970  0.020  1.090
 H3F  C33  H29  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
 H3F  H3   C01  H2   107.82  3.000
 H3F  H3   C01  H1   107.12  3.000
 H3F  H2   C01  H1   107.65  3.000
 H3F  H3   C01  C02  109.69  3.000
 H3F  H2   C01  C02  112.12  3.000
 H3F  H1   C01  C02  112.22  3.000
 H3F  C07  C02  C03  118.15  3.000
 H3F  C07  C02  C01  124.10  3.000
 H3F  C03  C02  C01  117.75  3.000
 H3F  H4   C03  C04  119.35  3.000
 H3F  H4   C03  C02  120.36  3.000
 H3F  C04  C03  C02  120.29  3.000
 H3F  O32  C04  N05  121.00  3.000
 H3F  N05  C04  C03  122.81  3.000
 H3F  O32  C04  C03  116.20  3.000
 H3F  C06  N05  C04  119.00  3.000
 H3F  C11  C06  C07  120.87  3.000
 H3F  C11  C06  N05  115.89  3.000
 H3F  C07  C06  N05  123.24  3.000
 H3F  C08  C07  C06  118.25  3.000
 H3F  C06  C07  C02  116.47  3.000
 H3F  C08  C07  C02  125.28  3.000
 H3F  O21  C08  C09  117.42  3.000
 H3F  C09  C08  C07  120.72  3.000
 H3F  O21  C08  C07  121.86  3.000
 H3F  O19  C09  C10  123.22  3.000
 H3F  C10  C09  C08  120.74  3.000
 H3F  O19  C09  C08  116.04  3.000
 H3F  H5   C10  C11  119.77  3.000
 H3F  H5   C10  C09  119.25  3.000
 H3F  C11  C10  C09  120.98  3.000
 H3F  N12  C11  C10  124.30  3.000
 H3F  N12  C11  C06  117.28  3.000
 H3F  C10  C11  C06  118.41  3.000
 H3F  H6   N12  C13  114.55  3.000
 H3F  H6   N12  C11  112.25  3.000
 H3F  C13  N12  C11  126.84  3.000
 H3F  H7   C13  C15  107.43  3.000
 H3F  H7   C13  C14  106.42  3.000
 H3F  C15  C13  C14  113.54  3.000
 H3F  H7   C13  N12  103.19  3.000
 H3F  C14  C13  N12  113.13  3.000
 H3F  C15  C13  N12  112.23  3.000
 H3F  H10  C14  H9   108.17  3.000
 H3F  H10  C14  H8   106.87  3.000
 H3F  H9   C14  H8   107.56  3.000
 H3F  H10  C14  C13  113.31  3.000
 H3F  H9   C14  C13  110.43  3.000
 H3F  H8   C14  C13  110.28  3.000
 H3F  H12  C15  H11  106.25  3.000
 H3F  H12  C15  C16  109.52  3.000
 H3F  H11  C15  C16  108.20  3.000
 H3F  H12  C15  C13  107.87  3.000
 H3F  H11  C15  C13  109.86  3.000
 H3F  C16  C15  C13  114.80  3.000
 H3F  H14  C16  H13  105.54  3.000
 H3F  H14  C16  C17  108.76  3.000
 H3F  H13  C16  C17  108.35  3.000
 H3F  H14  C16  C15  108.09  3.000
 H3F  H13  C16  C15  110.30  3.000
 H3F  C17  C16  C15  115.35  3.000
 H3F  H16  C17  H15  105.73  3.000
 H3F  H16  C17  N18  108.10  3.000
 H3F  H15  C17  N18  113.46  3.000
 H3F  H16  C17  C16  109.82  3.000
 H3F  H15  C17  C16  108.01  3.000
 H3F  N18  C17  C16  111.54  3.000
 H3F  H18  N18  H17  105.72  3.000
 H3F  H18  N18  C17  109.26  3.000
 H3F  H17  N18  C17  109.63  3.000
 H3F  C20  O19  C09  119.15  3.000
 H3F  H22  C20  H21  108.86  3.000
 H3F  H22  C20  H20  108.67  3.000
 H3F  H21  C20  H20  108.68  3.000
 H3F  H22  C20  O19  112.09  3.000
 H3F  H21  C20  O19  112.14  3.000
 H3F  H20  C20  O19  106.28  3.000
 H3F  C22  O21  C08  118.46  3.000
 H3F  C27  C22  C23  120.16  3.000
 H3F  C27  C22  O21  123.44  3.000
 H3F  C23  C22  O21  116.36  3.000
 H3F  H23  C23  C24  120.63  3.000
 H3F  H23  C23  C22  119.67  3.000
 H3F  C24  C23  C22  119.70  3.000
 H3F  H24  C24  C25  119.55  3.000
 H3F  H24  C24  C23  119.49  3.000
 H3F  C25  C24  C23  120.96  3.000
 H3F  H25  C25  C26  121.60  3.000
 H3F  H25  C25  C24  119.61  3.000
 H3F  C26  C25  C24  118.79  3.000
 H3F  C28  C26  C27  117.64  3.000
 H3F  C27  C26  C25  121.09  3.000
 H3F  C28  C26  C25  121.27  3.000
 H3F  H26  C27  C26  120.47  3.000
 H3F  H26  C27  C22  120.22  3.000
 H3F  C26  C27  C22  119.31  3.000
 H3F  F31  C28  F30  107.07  3.000
 H3F  F30  C28  F29  106.13  3.000
 H3F  F31  C28  F29  107.03  3.000
 H3F  F29  C28  C26  111.71  3.000
 H3F  F30  C28  C26  111.82  3.000
 H3F  F31  C28  C26  112.70  3.000
 H3F  C33  O32  C04  117.74  3.000
 H3F  H29  C33  H28  108.58  3.000
 H3F  H29  C33  H27  109.26  3.000
 H3F  H28  C33  H27  109.29  3.000
 H3F  H29  C33  O32  111.77  3.000
 H3F  H28  C33  O32  111.83  3.000
 H3F  H27  C33  O32  106.04  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
 H3F  CONST_01  N05  C04  C03  C02     0.00   0.0  0
 H3F  CONST_02  C09  C08  C07  C02   180.00   0.0  0
 H3F  CONST_03  N05  C06  C07  C02     0.00   0.0  0
 H3F  CONST_04  C11  C06  C07  C02   180.00   0.0  0
 H3F  CONST_05  C08  C07  C02  C03   180.00   0.0  0
 H3F  CONST_06  C06  C07  C02  C03     0.00   0.0  0
 H3F  CONST_07  C06  N05  C04  C03     0.00   0.0  0
 H3F  CONST_08  C07  C02  C03  C04     0.00   0.0  0
 H3F  CONST_09  C07  C06  N05  C04     0.00   0.0  0
 H3F  CONST_10  C11  C06  N05  C04   180.00   0.0  0
 H3F  CONST_11  C08  C07  C06  N05   180.00   0.0  0
 H3F  CONST_12  C10  C11  C06  N05   180.00   0.0  0
 H3F  CONST_13  C09  C08  C07  C06     0.00   0.0  0
 H3F  CONST_14  C09  C10  C11  C06     0.00   0.0  0
 H3F  CONST_15  C10  C09  C08  C07     0.00   0.0  0
 H3F  CONST_16  C10  C11  C06  C07     0.00   0.0  0
 H3F  CONST_17  C11  C06  C07  C08     0.00   0.0  0
 H3F  CONST_18  C11  C10  C09  C08     0.00   0.0  0
 H3F  CONST_19  C25  C24  C23  C22     0.00   0.0  0
 H3F  CONST_20  C25  C26  C27  C22     0.00   0.0  0
 H3F  CONST_21  C26  C25  C24  C23     0.00   0.0  0
 H3F  CONST_22  C26  C27  C22  C23     0.00   0.0  0
 H3F  CONST_23  C27  C26  C25  C24     0.00   0.0  0
 H3F  CONST_24  C27  C22  C23  C24     0.00   0.0  0
 H3F  CONST_25  C04  C03  C02  C01   180.00   0.0  0
 H3F  CONST_26  C08  C07  C02  C01     0.00   0.0  0
 H3F  CONST_27  C06  C07  C02  C01   180.00   0.0  0
 H3F  CONST_28  O32  C04  C03  C02   180.00   0.0  0
 H3F  CONST_29  O21  C08  C07  C02     0.00   0.0  0
 H3F  CONST_30  N12  C11  C06  N05     0.00   0.0  0
 H3F  CONST_31  O21  C08  C07  C06   180.00   0.0  0
 H3F  CONST_32  O32  C04  N05  C06   180.00   0.0  0
 H3F  CONST_33  O19  C09  C08  C07   180.00   0.0  0
 H3F  CONST_34  N12  C11  C06  C07   180.00   0.0  0
 H3F  CONST_35  N12  C11  C10  C09   180.00   0.0  0
 H3F  CONST_36  O21  C08  C09  C10   180.00   0.0  0
 H3F  CONST_37  O19  C09  C10  C11   180.00   0.0  0
 H3F  CONST_38  C24  C23  C22  O21   180.00   0.0  0
 H3F  CONST_39  C26  C27  C22  O21   180.00   0.0  0
 H3F  CONST_40  C28  C26  C27  C22   180.00   0.0  0
 H3F  CONST_41  C28  C26  C25  C24   180.00   0.0  0
 H3F  CONST_42  H4   C03  C04  N05   180.00   0.0  0
 H3F  CONST_43  H5   C10  C11  C06   180.00   0.0  0
 H3F  CONST_44  H4   C03  C02  C07   180.00   0.0  0
 H3F  CONST_45  H5   C10  C09  C08   180.00   0.0  0
 H3F  CONST_46  H24  C24  C23  C22   180.00   0.0  0
 H3F  CONST_47  H25  C25  C24  C23   180.00   0.0  0
 H3F  CONST_48  H26  C27  C22  C23   180.00   0.0  0
 H3F  CONST_49  H23  C23  C24  C25   180.00   0.0  0
 H3F  CONST_50  H26  C27  C26  C25   180.00   0.0  0
 H3F  CONST_51  H24  C24  C25  C26   180.00   0.0  0
 H3F  CONST_52  H25  C25  C26  C27   180.00   0.0  0
 H3F  CONST_53  H23  C23  C22  C27   180.00   0.0  0
 H3F  CONST_56  H6   N12  C11  C06     0.00   0.0  0
 H3F  CONST_57  H6   N12  C11  C10   180.00   0.0  0
 H3F  Var_01    C22  O21  C08  C07    95.45  30.0  2
 H3F  Var_02    C23  C22  O21  C08   169.47  30.0  2
 H3F  Var_03    C27  C22  O21  C08   -12.69  30.0  2
 H3F  Var_04    C22  O21  C08  C09   -84.37  30.0  2
 H3F  Var_05    C33  O32  C04  C03   179.99  30.0  3
 H3F  Var_06    C33  O32  C04  N05     0.29  30.0  3
 H3F  Var_07    C20  O19  C09  C08  -179.67  30.0  2
 H3F  Var_08    C20  O19  C09  C10     0.85  30.0  2
 H3F  Var_09    F31  C28  C26  C25     2.13  30.0  2
 H3F  Var_10    F30  C28  C26  C25   122.81  30.0  2
 H3F  Var_11    F29  C28  C26  C25  -118.42  30.0  2
 H3F  Var_12    F31  C28  C26  C27  -177.65  30.0  2
 H3F  Var_13    F30  C28  C26  C27   -56.97  30.0  2
 H3F  Var_14    F29  C28  C26  C27    61.80  30.0  2
 H3F  Var_15    H1   C01  C02  C03   114.61  30.0  2
 H3F  Var_16    H2   C01  C02  C03  -124.09  30.0  2
 H3F  Var_17    H3   C01  C02  C03    -4.34  30.0  2
 H3F  Var_18    H1   C01  C02  C07   -66.38  30.0  2
 H3F  Var_19    H2   C01  C02  C07    54.92  30.0  2
 H3F  Var_20    H3   C01  C02  C07   174.67  30.0  2
 H3F  Var_21    H27  C33  O32  C04   179.68  30.0  3
 H3F  Var_22    H28  C33  O32  C04   -61.27  30.0  3
 H3F  Var_23    H29  C33  O32  C04    60.71  30.0  3
 H3F  Var_24    H20  C20  O19  C09  -179.98  30.0  3
 H3F  Var_25    H21  C20  O19  C09   -61.36  30.0  3
 H3F  Var_26    H22  C20  O19  C09    61.44  30.0  3
 H3F  Var_27    C17  C16  C15  C13   -56.52  30.0  3
 H3F  Var_28    N18  C17  C16  C15   -54.66  30.0  1
 H3F  Var_29    H13  C16  C15  C13    66.61  30.0  3
 H3F  Var_30    H14  C16  C15  C13  -178.47  30.0  3
 H3F  Var_31    H15  C17  C16  C15  -179.99  30.0  1
 H3F  Var_32    H16  C17  C16  C15    65.16  30.0  1
 H3F  Var_33    H17  N18  C17  C16   179.93  30.0  3
 H3F  Var_34    H18  N18  C17  C16   -64.65  30.0  3
 H3F  Var_35    H11  C15  C16  C17  -179.60  30.0  2
 H3F  Var_36    H12  C15  C16  C17    64.99  30.0  2
 H3F  Var_37    H13  C16  C17  N18  -178.82  30.0  3
 H3F  Var_38    H14  C16  C17  N18    66.93  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
 H3F  chir_01  C13  N12  C15  C14  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
 H3F  plan-1  O21  0.020
 H3F  plan-1  C22  0.020
 H3F  plan-1  C23  0.020
 H3F  plan-1  C24  0.020
 H3F  plan-1  C25  0.020
 H3F  plan-1  C26  0.020
 H3F  plan-1  C27  0.020
 H3F  plan-1  C28  0.020
 H3F  plan-1  H23  0.020
 H3F  plan-1  H24  0.020
 H3F  plan-1  H25  0.020
 H3F  plan-1  H26  0.020
 H3F  plan-2  C01  0.020
 H3F  plan-2  C02  0.020
 H3F  plan-2  C03  0.020
 H3F  plan-2  C04  0.020
 H3F  plan-2  N05  0.020
 H3F  plan-2  C06  0.020
 H3F  plan-2  C07  0.020
 H3F  plan-2  C08  0.020
 H3F  plan-2  C09  0.020
 H3F  plan-2  C10  0.020
 H3F  plan-2  C11  0.020
 H3F  plan-2  N12  0.020
 H3F  plan-2  O19  0.020
 H3F  plan-2  O21  0.020
 H3F  plan-2  O32  0.020
 H3F  plan-2  H4   0.020
 H3F  plan-2  H5   0.020
 H3F  plan-3  C11  0.020
 H3F  plan-3  N12  0.020
 H3F  plan-3  C13  0.020
 H3F  plan-3  H6   0.020

