# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:44:20 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1S)-2-amino-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
 489  489  (1S)-2-amino-1-(4-fluorophenyl)ethanol  ligand  21  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_489
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
 489  C4   C  CR16  0  -0.397   1.7410   1.0947   0.4597
 489  C5   C  CR6   0   0.511   2.4795  -0.0303   0.1463
 489  C6   C  CR16  0  -0.395   1.8936  -1.1700  -0.3669
 489  C7   C  CR16  0  -0.296   0.5207  -1.1708  -0.5724
 489  F    F  F     0  -0.317   3.8088  -0.0113   0.3421
 489  C3   C  CR16  0  -0.302   0.3702   1.0705   0.2472
 489  C2   C  CR6   0   0.124  -0.2592  -0.0591  -0.2701
 489  C1   C  CH1   0  -0.059  -1.7557  -0.1016  -0.4810
 489  O    O  OH1   0  -0.660  -2.2426   1.0429  -1.1510
 489  C    C  CH2   0  -0.302  -2.4855  -0.3408   0.8367
 489  N    N  NH2   0  -0.798  -3.9034  -0.5571   0.6123
 489  H1   H  HCR6  0   0.279   2.2249   1.9756   0.8606
 489  H2   H  HCR6  0   0.279   2.4939  -2.0365  -0.6122
 489  H3   H  HCR6  0   0.263   0.0532  -2.0582  -0.9818
 489  H4   H  HCR6  0   0.255  -0.1996   1.9572   0.4981
 489  H5   H  HCH1  0   0.240  -1.9835  -0.9442  -1.1410
 489  H6   H  HOH1  0   0.448  -2.2630   1.7855  -0.5385
 489  H7   H  HCH2  0   0.235  -2.0658  -1.2364   1.3003
 489  H8   H  HCH2  0   0.200  -2.2607   0.4932   1.5225
 489  H9   H  HNH2  0   0.351  -4.3500  -0.7937   1.4886
 489  H10  H  HNH2  0   0.341  -4.3375   0.3046   0.3077

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
 489  F   C5   single    1.344  0.020  1.344
 489  C6  C5   aromatic  1.380  0.020  1.380
 489  C6  C7   aromatic  1.388  0.020  1.388
 489  C5  C4   aromatic  1.382  0.020  1.382
 489  C7  C2   aromatic  1.391  0.020  1.391
 489  C4  C3   aromatic  1.387  0.020  1.387
 489  N   C    single    1.452  0.020  1.452
 489  C2  C3   aromatic  1.393  0.020  1.393
 489  C2  C1   single    1.512  0.020  1.512
 489  C1  C    single    1.525  0.020  1.525
 489  C1  O    single    1.413  0.020  1.413
 489  C4  H1   single    0.930  0.020  1.080
 489  C6  H2   single    0.930  0.020  1.080
 489  C7  H3   single    0.930  0.020  1.080
 489  C3  H4   single    0.930  0.020  1.080
 489  C1  H5   single    0.970  0.020  1.090
 489  O   H6   single    0.850  0.020  0.980
 489  C   H7   single    0.970  0.020  1.090
 489  C   H8   single    0.970  0.020  1.090
 489  N   H9   single    0.890  0.020  1.040
 489  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
 489  H1   C4  C3  120.85  3.000
 489  H1   C4  C5  120.52  3.000
 489  C3   C4  C5  118.63  3.000
 489  F    C5  C6  119.06  3.000
 489  C6   C5  C4  121.98  3.000
 489  F    C5  C4  118.96  3.000
 489  H2   C6  C7  120.97  3.000
 489  H2   C6  C5  120.65  3.000
 489  C7   C6  C5  118.38  3.000
 489  H3   C7  C2  119.65  3.000
 489  H3   C7  C6  118.89  3.000
 489  C2   C7  C6  121.45  3.000
 489  H4   C3  C2  120.80  3.000
 489  H4   C3  C4  118.03  3.000
 489  C2   C3  C4  121.17  3.000
 489  C1   C2  C3  121.46  3.000
 489  C1   C2  C7  120.14  3.000
 489  C3   C2  C7  118.39  3.000
 489  H5   C1  C   107.50  3.000
 489  H5   C1  O   105.43  3.000
 489  C    C1  O   111.83  3.000
 489  H5   C1  C2  108.17  3.000
 489  O    C1  C2  112.62  3.000
 489  C    C1  C2  110.94  3.000
 489  H6   O   C1  109.29  3.000
 489  H8   C   H7  106.13  3.000
 489  H8   C   N   114.07  3.000
 489  H7   C   N   108.58  3.000
 489  H8   C   C1  108.74  3.000
 489  H7   C   C1  108.15  3.000
 489  N    C   C1  110.92  3.000
 489  H10  N   H9  105.70  3.000
 489  H10  N   C   109.79  3.000
 489  H9   N   C   109.39  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
 489  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 489  CONST_02  C7  C2  C3  C4    0.00   0.0  0
 489  CONST_03  C2  C7  C6  C5    0.00   0.0  0
 489  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 489  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 489  CONST_06  C3  C2  C7  C6    0.00   0.0  0
 489  CONST_07  C1  C2  C3  C4  180.00   0.0  0
 489  CONST_08  C1  C2  C7  C6  180.00   0.0  0
 489  CONST_09  F   C5  C6  C7  180.00   0.0  0
 489  CONST_10  C3  C4  C5  F   180.00   0.0  0
 489  CONST_11  H2  C6  C5  C4  180.00   0.0  0
 489  CONST_12  H3  C7  C6  C5  180.00   0.0  0
 489  CONST_13  H4  C3  C4  C5  180.00   0.0  0
 489  CONST_14  H1  C4  C5  C6  180.00   0.0  0
 489  Var_01    H9  N   C   C1  175.04  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
 489  chir_01  C1  C2  C  O  negativ

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
 489  plan-1  C4  0.020
 489  plan-1  C5  0.020
 489  plan-1  C6  0.020
 489  plan-1  C7  0.020
 489  plan-1  F   0.020
 489  plan-1  C3  0.020
 489  plan-1  C2  0.020
 489  plan-1  C1  0.020
 489  plan-1  H1  0.020
 489  plan-1  H2  0.020
 489  plan-1  H3  0.020
 489  plan-1  H4  0.020

