# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:40:36 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)Cc1cc(O)cc(c1)C(F)(F)F
#
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
 FWB  FWB  3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol  ligand  27  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FWB
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
 FWB  C4   C  CT    0   1.050  -2.4108  -0.9359  -0.1152
 FWB  C5   C  CR6   0   0.200   1.0888   0.3632  -0.5716
 FWB  C6   C  CR6   0   0.399  -0.3267   2.2034   0.1084
 FWB  C10  C  CR16  0  -0.434   0.9192   1.7083  -0.2562
 FWB  C13  C  CH1   0  -0.090   3.3469  -0.3973   0.2794
 FWB  C1   C  CR6   0  -0.163  -1.2555   0.0145  -0.1603
 FWB  C11  C  CH2   0  -0.520   2.4500  -0.1503  -0.9389
 FWB  C14  C  CH3   0  -0.666   4.7558  -0.7759  -0.1708
 FWB  C2   C  CR16  0  -0.372  -0.0081  -0.4853  -0.5193
 FWB  C3   C  CR16  0  -0.400  -1.4283   1.3512   0.1568
 FWB  F7   F  F     0  -0.315  -2.6054  -1.5377  -1.2980
 FWB  F8   F  F     0  -0.316  -2.2089  -1.9164   0.7783
 FWB  F9   F  F     0  -0.302  -3.5629  -0.3438   0.2126
 FWB  N15  N  NH2   0  -0.776   2.7205  -1.3821   1.1486
 FWB  O12  O  OH1   0  -0.630  -0.5342   3.4963   0.4206
 FWB  H1   H  HCR6  0   0.270   1.7727   2.3778  -0.2996
 FWB  H2   H  HCH1  0   0.227   3.4077   0.5391   0.8453
 FWB  H3   H  HCH2  0   0.242   2.3587  -1.0837  -1.5041
 FWB  H4   H  HCH2  0   0.250   2.9470   0.5647  -1.5992
 FWB  H5   H  HCH3  0   0.220   5.2150   0.0107  -0.7721
 FWB  H6   H  HCH3  0   0.229   5.4021  -0.9544   0.6903
 FWB  H7   H  HCH3  0   0.216   4.7387  -1.6899  -0.7700
 FWB  H8   H  HCR6  0   0.257   0.1208  -1.5318  -0.7648
 FWB  H9   H  HCR6  0   0.275  -2.3928   1.7517   0.4386
 FWB  H10  H  HNH2  0   0.332   2.6598  -2.2687   0.6596
 FWB  H11  H  HNH2  0   0.344   3.3180  -1.5521   1.9486
 FWB  H13  H  HOH1  0   0.477   0.2891   3.9942   0.3648

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
 FWB  N15  C13  single    1.455  0.020  1.455
 FWB  C13  C11  single    1.533  0.020  1.533
 FWB  C13  C14  single    1.527  0.020  1.527
 FWB  C11  C5   single    1.501  0.020  1.501
 FWB  F8   C4   single    1.342  0.020  1.342
 FWB  C2   C5   aromatic  1.388  0.020  1.388
 FWB  C2   C1   aromatic  1.391  0.020  1.391
 FWB  C5   C10  aromatic  1.392  0.020  1.392
 FWB  C4   F9   single    1.336  0.020  1.336
 FWB  C4   C1   single    1.497  0.020  1.497
 FWB  C4   F7   single    1.341  0.020  1.341
 FWB  C1   C3   aromatic  1.385  0.020  1.385
 FWB  C10  C6   aromatic  1.389  0.020  1.389
 FWB  C3   C6   aromatic  1.394  0.020  1.394
 FWB  C6   O12  single    1.346  0.020  1.346
 FWB  C10  H1   single    0.930  0.020  1.080
 FWB  C13  H2   single    0.970  0.020  1.090
 FWB  C11  H3   single    0.970  0.020  1.090
 FWB  C11  H4   single    0.970  0.020  1.090
 FWB  C14  H5   single    0.970  0.020  1.090
 FWB  C14  H6   single    0.970  0.020  1.090
 FWB  C14  H7   single    0.970  0.020  1.090
 FWB  C2   H8   single    0.930  0.020  1.080
 FWB  C3   H9   single    0.930  0.020  1.080
 FWB  N15  H10  single    0.890  0.020  1.040
 FWB  N15  H11  single    0.890  0.020  1.040
 FWB  O12  H13  single    0.850  0.020  0.980

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
 FWB  F9   C4   F8   106.87  3.000
 FWB  F9   C4   F7   106.86  3.000
 FWB  F8   C4   F7   106.33  3.000
 FWB  F7   C4   C1   111.74  3.000
 FWB  F9   C4   C1   113.05  3.000
 FWB  F8   C4   C1   111.59  3.000
 FWB  C2   C5   C11  121.14  3.000
 FWB  C2   C5   C10  119.07  3.000
 FWB  C11  C5   C10  119.78  3.000
 FWB  O12  C6   C3   117.23  3.000
 FWB  O12  C6   C10  122.77  3.000
 FWB  C3   C6   C10  120.00  3.000
 FWB  H1   C10  C6   119.72  3.000
 FWB  H1   C10  C5   119.41  3.000
 FWB  C6   C10  C5   120.87  3.000
 FWB  H2   C13  N15  107.08  3.000
 FWB  H2   C13  C14  108.24  3.000
 FWB  N15  C13  C14  113.92  3.000
 FWB  H2   C13  C11  107.77  3.000
 FWB  C14  C13  C11  110.22  3.000
 FWB  N15  C13  C11  109.38  3.000
 FWB  C3   C1   C2   121.19  3.000
 FWB  C3   C1   C4   120.65  3.000
 FWB  C2   C1   C4   118.16  3.000
 FWB  H4   C11  H3   106.48  3.000
 FWB  H4   C11  C13  108.63  3.000
 FWB  H3   C11  C13  108.77  3.000
 FWB  H4   C11  C5   109.67  3.000
 FWB  H3   C11  C5   110.03  3.000
 FWB  C13  C11  C5   113.04  3.000
 FWB  H7   C14  H6   107.76  3.000
 FWB  H7   C14  H5   107.89  3.000
 FWB  H6   C14  H5   107.67  3.000
 FWB  H7   C14  C13  110.77  3.000
 FWB  H6   C14  C13  110.76  3.000
 FWB  H5   C14  C13  111.83  3.000
 FWB  H8   C2   C1   120.84  3.000
 FWB  H8   C2   C5   119.23  3.000
 FWB  C1   C2   C5   119.93  3.000
 FWB  H9   C3   C1   121.90  3.000
 FWB  H9   C3   C6   119.17  3.000
 FWB  C1   C3   C6   118.93  3.000
 FWB  H11  N15  H10  105.62  3.000
 FWB  H11  N15  C13  109.36  3.000
 FWB  H10  N15  C13  109.23  3.000
 FWB  H13  O12  C6   110.56  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
 FWB  CONST_01  C3   C1   C2   C5     0.00   0.0  0
 FWB  CONST_02  C3   C6   C10  C5     0.00   0.0  0
 FWB  CONST_03  C2   C5   C10  C6     0.00   0.0  0
 FWB  CONST_04  C2   C1   C3   C6     0.00   0.0  0
 FWB  CONST_05  C1   C2   C5   C10    0.00   0.0  0
 FWB  CONST_06  C1   C3   C6   C10    0.00   0.0  0
 FWB  CONST_07  C5   C2   C1   C4   180.00   0.0  0
 FWB  CONST_08  C6   C3   C1   C4   180.00   0.0  0
 FWB  CONST_09  O12  C6   C10  C5   180.00   0.0  0
 FWB  CONST_10  C11  C5   C10  C6   180.00   0.0  0
 FWB  CONST_11  C11  C5   C2   C1   180.00   0.0  0
 FWB  CONST_12  O12  C6   C3   C1   180.00   0.0  0
 FWB  CONST_13  H8   C2   C5   C10  180.00   0.0  0
 FWB  CONST_14  H9   C3   C6   C10  180.00   0.0  0
 FWB  CONST_15  H1   C10  C5   C2   180.00   0.0  0
 FWB  Var_01    C13  C11  C5   C10   79.36  30.0  2
 FWB  Var_02    F8   C4   C1   C2    60.86  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
 FWB  chir_01  C13  N15  C11  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
 FWB  plan-1  C4   0.020
 FWB  plan-1  C5   0.020
 FWB  plan-1  C6   0.020
 FWB  plan-1  C10  0.020
 FWB  plan-1  C1   0.020
 FWB  plan-1  C11  0.020
 FWB  plan-1  C2   0.020
 FWB  plan-1  C3   0.020
 FWB  plan-1  O12  0.020
 FWB  plan-1  H1   0.020
 FWB  plan-1  H8   0.020
 FWB  plan-1  H9   0.020

