# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 01:08:12 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (1~{R})-2-azanyl-1-(4-fluorophenyl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](O)c1ccc(F)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
 UQB  UQB  "(1R)-2-amino-1-(4-fluorophenyl)ethanol"
  ligand  21  11  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UQB
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
 UQB  C4   C  CR16  0  -0.395  -15.8089  27.7112   2.4204
 UQB  C5   C  CR6   0   0.511  -15.4652  26.3884   2.2185
 UQB  C6   C  CR16  0  -0.395  -14.3939  26.0238   1.4272
 UQB  C7   C  CR16  0  -0.282  -13.6377  27.0215   0.8277
 UQB  F    F  F     0  -0.317  -16.1880  25.4261   2.8162
 UQB  C3   C  CR16  0  -0.281  -15.0388  28.6928   1.8122
 UQB  C2   C  CR6   0   0.046  -13.9469  28.3657   1.0137
 UQB  C1   C  CH1   0  -0.004  -13.1403  29.4532   0.3377
 UQB  O    O  OH1   0  -0.653  -11.7884  29.0996   0.1776
 UQB  C    C  CH2   0  -0.284  -13.7258  29.7478  -1.0397
 UQB  N    N  NH2   0  -0.797  -13.0600  30.8697  -1.6772
 UQB  H1   H  HCR6  0   0.276  -16.6527  27.9727   3.0458
 UQB  H2   H  HCR6  0   0.275  -14.1498  24.9792   1.2836
 UQB  H3   H  HCR6  0   0.259  -12.7930  26.7391   0.2131
 UQB  H4   H  HCR6  0   0.259  -15.2940  29.7341   1.9725
 UQB  H5   H  HCH1  0   0.216  -13.2322  30.3677   0.9449
 UQB  H6   H  HOH1  0   0.449  -11.4047  28.9715   1.0511
 UQB  H7   H  HCH2  0   0.208  -14.8084  29.8859  -0.9156
 UQB  H8   H  HCH2  0   0.224  -13.5998  28.8595  -1.6660
 UQB  H9   H  HNH2  0   0.348  -13.3999  30.9658  -2.6253
 UQB  H10  H  HNH2  0   0.339  -13.3199  31.7276  -1.2058

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
 UQB  N   C    single    1.452  0.020  1.452
 UQB  C   C1   single    1.525  0.020  1.525
 UQB  O   C1   single    1.406  0.020  1.406
 UQB  C1  C2   single    1.513  0.020  1.513
 UQB  C7  C2   aromatic  1.392  0.020  1.392
 UQB  C7  C6   aromatic  1.388  0.020  1.388
 UQB  C2  C3   aromatic  1.392  0.020  1.392
 UQB  C6  C5   aromatic  1.381  0.020  1.381
 UQB  C3  C4   aromatic  1.388  0.020  1.388
 UQB  C5  C4   aromatic  1.382  0.020  1.382
 UQB  C5  F    single    1.344  0.020  1.344
 UQB  C4  H1   single    0.930  0.020  1.080
 UQB  C6  H2   single    0.930  0.020  1.080
 UQB  C7  H3   single    0.930  0.020  1.080
 UQB  C3  H4   single    0.930  0.020  1.080
 UQB  C1  H5   single    0.970  0.020  1.090
 UQB  O   H6   single    0.850  0.020  0.980
 UQB  C   H7   single    0.970  0.020  1.090
 UQB  C   H8   single    0.970  0.020  1.090
 UQB  N   H9   single    0.890  0.020  1.040
 UQB  N   H10  single    0.890  0.020  1.040

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
 UQB  H1   C4  C3  120.99  3.000
 UQB  H1   C4  C5  120.64  3.000
 UQB  C3   C4  C5  118.37  3.000
 UQB  F    C5  C6  118.89  3.000
 UQB  F    C5  C4  119.14  3.000
 UQB  C6   C5  C4  121.97  3.000
 UQB  H2   C6  C7  120.90  3.000
 UQB  H2   C6  C5  120.39  3.000
 UQB  C7   C6  C5  118.71  3.000
 UQB  H3   C7  C2  120.09  3.000
 UQB  H3   C7  C6  118.88  3.000
 UQB  C2   C7  C6  121.03  3.000
 UQB  H4   C3  C2  119.69  3.000
 UQB  H4   C3  C4  118.94  3.000
 UQB  C2   C3  C4  121.36  3.000
 UQB  C1   C2  C3  120.37  3.000
 UQB  C3   C2  C7  118.55  3.000
 UQB  C1   C2  C7  121.06  3.000
 UQB  H5   C1  C   107.78  3.000
 UQB  H5   C1  O   110.59  3.000
 UQB  C    C1  O   108.34  3.000
 UQB  H5   C1  C2  107.81  3.000
 UQB  O    C1  C2  112.49  3.000
 UQB  C    C1  C2  109.72  3.000
 UQB  H6   O   C1  108.26  3.000
 UQB  H8   C   H7  106.28  3.000
 UQB  H8   C   N   108.86  3.000
 UQB  H7   C   N   113.85  3.000
 UQB  H8   C   C1  108.41  3.000
 UQB  H7   C   C1  107.49  3.000
 UQB  N    C   C1  111.69  3.000
 UQB  H10  N   H9  105.63  3.000
 UQB  H10  N   C   109.42  3.000
 UQB  H9   N   C   109.32  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
 UQB  CONST_01  C7   C2  C3  C4    0.00   0.0  0
 UQB  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 UQB  CONST_03  C2   C7  C6  C5    0.00   0.0  0
 UQB  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 UQB  CONST_05  C3   C2  C7  C6    0.00   0.0  0
 UQB  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 UQB  CONST_07  C1   C2  C3  C4  180.00   0.0  0
 UQB  CONST_08  C1   C2  C7  C6  180.00   0.0  0
 UQB  CONST_09  F    C5  C6  C7  180.00   0.0  0
 UQB  CONST_10  C3   C4  C5  F   180.00   0.0  0
 UQB  CONST_11  H2   C6  C5  C4  180.00   0.0  0
 UQB  CONST_12  H3   C7  C6  C5  180.00   0.0  0
 UQB  CONST_13  H4   C3  C4  C5  180.00   0.0  0
 UQB  CONST_14  H1   C4  C5  C6  180.00   0.0  0
 UQB  CONST_15  H4   C3  C2  C7  180.00   0.0  0
 UQB  CONST_16  H3   C7  C2  C3  180.00   0.0  0
 UQB  CONST_17  H2   C6  C7  C2  180.00   0.0  0
 UQB  CONST_18  H1   C4  C3  C2  180.00   0.0  0
 UQB  Var_01    H9   N   C   C1  173.47  30.0  3
 UQB  Var_02    H10  N   C   C1  -71.29  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
 UQB  chir_01  C1  C  O  C2  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
 UQB  plan-1  C4  0.020
 UQB  plan-1  C5  0.020
 UQB  plan-1  C6  0.020
 UQB  plan-1  C7  0.020
 UQB  plan-1  F   0.020
 UQB  plan-1  C3  0.020
 UQB  plan-1  C2  0.020
 UQB  plan-1  C1  0.020
 UQB  plan-1  H1  0.020
 UQB  plan-1  H2  0.020
 UQB  plan-1  H3  0.020
 UQB  plan-1  H4  0.020

