# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:51:19 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-(4-fluoranylphenoxy)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Oc2ccc(F)cc2)cn1
#
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
 LDW  LDW  5-(4-fluoranylphenoxy)pyridin-2-amine  ligand  24  15  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LDW
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
 LDW  C2   C  CR6   0   0.449  -14.8599  -17.1652  -21.2898
 LDW  C3   C  CR16  0  -0.378  -16.1120  -17.8062  -21.2275
 LDW  C12  C  CR16  0  -0.400  -16.4668  -22.8925  -25.5105
 LDW  C13  C  CR16  0  -0.313  -15.9329  -22.5601  -24.2767
 LDW  C14  C  CR16  0  -0.115  -13.9155  -19.0007  -22.2815
 LDW  N1   N  NH2   0  -0.832  -14.6897  -15.9140  -20.7758
 LDW  C4   C  CR16  0  -0.190  -16.2278  -19.0847  -21.7191
 LDW  C5   C  CR6   0   0.179  -15.1023  -19.7027  -22.2582
 LDW  O6   O  O2    0  -0.511  -15.1518  -20.9932  -22.7243
 LDW  C7   C  CR6   0   0.356  -15.6984  -21.2270  -23.9515
 LDW  C8   C  CR16  0  -0.326  -16.0036  -20.2245  -24.8640
 LDW  C9   C  CR16  0  -0.399  -16.5426  -20.5566  -26.1011
 LDW  C10  C  CR6   0   0.506  -16.7658  -21.8825  -26.4059
 LDW  F11  F  F     0  -0.319  -17.2861  -22.2033  -27.6043
 LDW  N15  N  N     0  -0.453  -13.7916  -17.7652  -21.8075
 LDW  H1   H  HCR6  0   0.276  -16.9670  -17.2994  -20.7999
 LDW  H3   H  HCR6  0   0.279  -15.6944  -23.3389  -23.5636
 LDW  H4   H  HCR6  0   0.272  -13.0219  -19.4564  -22.6967
 LDW  H5   H  HNH2  0   0.384  -13.8761  -15.4092  -21.0873
 LDW  H6   H  HNH2  0   0.391  -15.5098  -15.3426  -20.6596
 LDW  H7   H  HCR6  0   0.286  -17.1793  -19.6013  -21.6843
 LDW  H8   H  HCR6  0   0.289  -15.8266  -19.1825  -24.6347
 LDW  H9   H  HCR6  0   0.285  -16.7811  -19.7798  -26.8156
 LDW  H2   H  HCR6  0   0.284  -16.6496  -23.9275  -25.7676

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
 LDW  F11  C10  single    1.345  0.020  1.345
 LDW  C10  C9   aromatic  1.379  0.020  1.379
 LDW  C10  C12  aromatic  1.382  0.020  1.382
 LDW  C9   C8   aromatic  1.390  0.020  1.390
 LDW  C12  C13  aromatic  1.385  0.020  1.385
 LDW  C8   C7   aromatic  1.390  0.020  1.390
 LDW  C13  C7   aromatic  1.392  0.020  1.392
 LDW  C7   O6   single    1.364  0.020  1.364
 LDW  O6   C5   single    1.373  0.020  1.373
 LDW  C5   C14  aromatic  1.379  0.020  1.379
 LDW  C5   C4   aromatic  1.393  0.020  1.393
 LDW  C14  N15  aromatic  1.329  0.020  1.329
 LDW  C4   C3   aromatic  1.375  0.020  1.375
 LDW  N15  C2   aromatic  1.330  0.020  1.330
 LDW  C2   C3   aromatic  1.408  0.020  1.408
 LDW  C2   N1   single    1.363  0.020  1.363
 LDW  C3   H1   single    0.930  0.020  1.080
 LDW  C12  H2   single    0.930  0.020  1.080
 LDW  C13  H3   single    0.930  0.020  1.080
 LDW  C14  H4   single    0.930  0.020  1.080
 LDW  N1   H5   single    0.890  0.020  1.040
 LDW  N1   H6   single    0.890  0.020  1.040
 LDW  C4   H7   single    0.930  0.020  1.080
 LDW  C8   H8   single    0.930  0.020  1.080
 LDW  C9   H9   single    0.930  0.020  1.080

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
 LDW  N15  C2   N1   117.42  3.000
 LDW  N1   C2   C3   120.80  3.000
 LDW  N15  C2   C3   121.74  3.000
 LDW  H1   C3   C4   120.69  3.000
 LDW  H1   C3   C2   120.47  3.000
 LDW  C4   C3   C2   118.84  3.000
 LDW  H2   C12  C10  120.56  3.000
 LDW  H2   C12  C13  120.42  3.000
 LDW  C10  C12  C13  119.02  3.000
 LDW  H3   C13  C7   119.87  3.000
 LDW  H3   C13  C12  119.94  3.000
 LDW  C7   C13  C12  120.19  3.000
 LDW  H4   C14  N15  116.74  3.000
 LDW  H4   C14  C5   120.07  3.000
 LDW  N15  C14  C5   123.19  3.000
 LDW  H6   N1   H5   114.18  3.000
 LDW  H6   N1   C2   117.58  3.000
 LDW  H5   N1   C2   116.38  3.000
 LDW  H7   C4   C5   120.72  3.000
 LDW  H7   C4   C3   120.40  3.000
 LDW  C5   C4   C3   118.89  3.000
 LDW  O6   C5   C4   121.29  3.000
 LDW  C4   C5   C14  118.44  3.000
 LDW  O6   C5   C14  120.25  3.000
 LDW  C7   O6   C5   118.76  3.000
 LDW  C8   C7   O6   123.73  3.000
 LDW  O6   C7   C13  116.23  3.000
 LDW  C8   C7   C13  120.04  3.000
 LDW  H8   C8   C9   118.85  3.000
 LDW  H8   C8   C7   121.33  3.000
 LDW  C9   C8   C7   119.82  3.000
 LDW  H9   C9   C10  120.58  3.000
 LDW  H9   C9   C8   120.12  3.000
 LDW  C10  C9   C8   119.31  3.000
 LDW  F11  C10  C9   119.27  3.000
 LDW  C9   C10  C12  121.63  3.000
 LDW  F11  C10  C12  119.10  3.000
 LDW  C14  N15  C2   118.90  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
 LDW  CONST_01  C5   C14  N15  C2     0.00   0.0  0
 LDW  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 LDW  CONST_03  C14  C5   C4   C3     0.00   0.0  0
 LDW  CONST_04  C14  N15  C2   C3     0.00   0.0  0
 LDW  CONST_05  C8   C9   C10  C12    0.00   0.0  0
 LDW  CONST_06  C8   C7   C13  C12    0.00   0.0  0
 LDW  CONST_07  C9   C10  C12  C13    0.00   0.0  0
 LDW  CONST_08  C9   C8   C7   C13    0.00   0.0  0
 LDW  CONST_09  N15  C14  C5   C4     0.00   0.0  0
 LDW  CONST_10  N15  C2   C3   C4     0.00   0.0  0
 LDW  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 LDW  CONST_12  C10  C12  C13  C7     0.00   0.0  0
 LDW  CONST_13  O6   C5   C4   C3   180.00   0.0  0
 LDW  CONST_14  O6   C7   C13  C12  180.00   0.0  0
 LDW  CONST_15  F11  C10  C12  C13  180.00   0.0  0
 LDW  CONST_16  N1   C2   N15  C14  180.00   0.0  0
 LDW  CONST_17  C4   C3   C2   N1   180.00   0.0  0
 LDW  CONST_18  C9   C8   C7   O6   180.00   0.0  0
 LDW  CONST_19  N15  C14  C5   O6   180.00   0.0  0
 LDW  CONST_20  F11  C10  C9   C8   180.00   0.0  0
 LDW  CONST_21  H4   C14  N15  C2   180.00   0.0  0
 LDW  CONST_22  H7   C4   C3   C2   180.00   0.0  0
 LDW  CONST_23  H9   C9   C10  C12  180.00   0.0  0
 LDW  CONST_24  H8   C8   C7   C13  180.00   0.0  0
 LDW  CONST_25  H1   C3   C4   C5   180.00   0.0  0
 LDW  CONST_26  H2   C12  C13  C7   180.00   0.0  0
 LDW  CONST_27  H3   C13  C7   C8   180.00   0.0  0
 LDW  Var_01    C8   C7   O6   C5    11.48  30.0  2

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
 LDW  plan-1  C2   0.020
 LDW  plan-1  C3   0.020
 LDW  plan-1  C14  0.020
 LDW  plan-1  N1   0.020
 LDW  plan-1  C4   0.020
 LDW  plan-1  C5   0.020
 LDW  plan-1  O6   0.020
 LDW  plan-1  N15  0.020
 LDW  plan-1  H1   0.020
 LDW  plan-1  H4   0.020
 LDW  plan-1  H7   0.020
 LDW  plan-2  C12  0.020
 LDW  plan-2  C13  0.020
 LDW  plan-2  O6   0.020
 LDW  plan-2  C7   0.020
 LDW  plan-2  C8   0.020
 LDW  plan-2  C9   0.020
 LDW  plan-2  C10  0.020
 LDW  plan-2  F11  0.020
 LDW  plan-2  H3   0.020
 LDW  plan-2  H8   0.020
 LDW  plan-2  H9   0.020
 LDW  plan-2  H2   0.020
 LDW  plan-3  C2   0.020
 LDW  plan-3  N1   0.020
 LDW  plan-3  H5   0.020
 LDW  plan-3  H6   0.020

