# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:37:31 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (6-phenoxypyridin-3-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(Oc2ccccc2)nc1
#
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
 A7Q  A7Q  (6-phenoxypyridin-3-yl)methanol  ligand  26  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7Q
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
 A7Q  C11  C  CR16  0  -0.099   1.7008   1.0166  -0.1901
 A7Q  C10  C  CR16  0  -0.308  -2.5470  -0.1055  -1.1739
 A7Q  C9   C  CR16  0  -0.257  -3.6989   0.6691  -1.1764
 A7Q  C8   C  CR16  0  -0.258  -4.2893   1.0542   0.0208
 A7Q  C7   C  CR16  0  -0.256  -3.7245   0.6581   1.2257
 A7Q  C4   C  CR6   0   0.515   0.3371  -0.7841  -0.0326
 A7Q  C5   C  CR6   0   0.360  -1.9953  -0.4932   0.0371
 A7Q  C6   C  CR16  0  -0.311  -2.5707  -0.1146   1.2391
 A7Q  C3   C  CR16  0  -0.381   1.4145  -1.6742  -0.0289
 A7Q  C2   C  CR16  0  -0.158   2.6789  -1.1377  -0.1152
 A7Q  C1   C  CR6   0  -0.018   2.8480   0.2477  -0.2062
 A7Q  O    O  OH1   0  -0.667   4.9484   0.5113   0.8475
 A7Q  C    C  CH2   0  -0.226   4.2091   0.8658  -0.3016
 A7Q  N    N  N     0  -0.441   0.4668   0.5163  -0.1091
 A7Q  O1   O  O2    0  -0.520  -0.8974  -1.3249   0.0528
 A7Q  H1   H  HCR6  0   0.262   1.7711   2.0982  -0.2457
 A7Q  H3   H  HCR6  0   0.263  -4.1362   0.9694  -2.1195
 A7Q  H4   H  HCR6  0   0.260  -5.1880   1.6566   0.0139
 A7Q  H5   H  HCR6  0   0.263  -4.1811   0.9489   2.1626
 A7Q  H6   H  HCR6  0   0.269  -2.1276  -0.4265   2.1763
 A7Q  H7   H  HCR6  0   0.279   1.2537  -2.7417   0.0373
 A7Q  H8   H  HCR6  0   0.273   3.5381  -1.7968  -0.1181
 A7Q  H9   H  HOH1  0   0.458   5.8663   0.7550   0.6955
 A7Q  H10  H  HCH2  0   0.217   4.7036   0.5114  -1.2139
 A7Q  H11  H  HCH2  0   0.213   4.1046   1.9536  -0.4014
 A7Q  H2   H  HCR6  0   0.270  -2.0870  -0.4105  -2.1052

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
 A7Q  C    O    single    1.412  0.020  1.412
 A7Q  C    C1   single    1.498  0.020  1.498
 A7Q  C1   C11  aromatic  1.381  0.020  1.381
 A7Q  C1   C2   aromatic  1.399  0.020  1.399
 A7Q  C11  N    aromatic  1.334  0.020  1.334
 A7Q  C2   C3   aromatic  1.376  0.020  1.376
 A7Q  N    C4   aromatic  1.309  0.020  1.309
 A7Q  C3   C4   aromatic  1.398  0.020  1.398
 A7Q  C4   O1   single    1.351  0.020  1.351
 A7Q  O1   C5   single    1.377  0.020  1.377
 A7Q  C10  C5   aromatic  1.386  0.020  1.386
 A7Q  C10  C9   aromatic  1.388  0.020  1.388
 A7Q  C5   C6   aromatic  1.385  0.020  1.385
 A7Q  C9   C8   aromatic  1.389  0.020  1.389
 A7Q  C6   C7   aromatic  1.389  0.020  1.389
 A7Q  C8   C7   aromatic  1.388  0.020  1.388
 A7Q  C11  H1   single    0.930  0.020  1.080
 A7Q  C10  H2   single    0.930  0.020  1.080
 A7Q  C9   H3   single    0.930  0.020  1.080
 A7Q  C8   H4   single    0.930  0.020  1.080
 A7Q  C7   H5   single    0.930  0.020  1.080
 A7Q  C6   H6   single    0.930  0.020  1.080
 A7Q  C3   H7   single    0.930  0.020  1.080
 A7Q  C2   H8   single    0.930  0.020  1.080
 A7Q  O    H9   single    0.850  0.020  0.980
 A7Q  C    H10  single    0.970  0.020  1.090
 A7Q  C    H11  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
 A7Q  H1   C11  N    115.90  3.000
 A7Q  H1   C11  C1   120.03  3.000
 A7Q  N    C11  C1   124.07  3.000
 A7Q  H2   C10  C5   120.24  3.000
 A7Q  H2   C10  C9   120.55  3.000
 A7Q  C5   C10  C9   119.21  3.000
 A7Q  H3   C9   C8   120.16  3.000
 A7Q  H3   C9   C10  119.46  3.000
 A7Q  C8   C9   C10  120.38  3.000
 A7Q  H4   C8   C7   120.15  3.000
 A7Q  H4   C8   C9   120.12  3.000
 A7Q  C7   C8   C9   119.73  3.000
 A7Q  H5   C7   C6   119.46  3.000
 A7Q  H5   C7   C8   120.20  3.000
 A7Q  C6   C7   C8   120.33  3.000
 A7Q  O1   C4   N    119.47  3.000
 A7Q  O1   C4   C3   116.71  3.000
 A7Q  N    C4   C3   123.81  3.000
 A7Q  O1   C5   C6   119.09  3.000
 A7Q  C6   C5   C10  121.08  3.000
 A7Q  O1   C5   C10  119.74  3.000
 A7Q  H6   C6   C5   120.16  3.000
 A7Q  H6   C6   C7   120.58  3.000
 A7Q  C5   C6   C7   119.26  3.000
 A7Q  H7   C3   C2   121.69  3.000
 A7Q  H7   C3   C4   120.94  3.000
 A7Q  C2   C3   C4   117.38  3.000
 A7Q  H8   C2   C1   120.45  3.000
 A7Q  H8   C2   C3   119.46  3.000
 A7Q  C1   C2   C3   120.09  3.000
 A7Q  C    C1   C2   121.52  3.000
 A7Q  C2   C1   C11  116.76  3.000
 A7Q  C    C1   C11  121.72  3.000
 A7Q  H9   O    C    107.91  3.000
 A7Q  H11  C    H10  106.72  3.000
 A7Q  H11  C    O    111.90  3.000
 A7Q  H10  C    O    111.09  3.000
 A7Q  H11  C    C1   109.17  3.000
 A7Q  H10  C    C1   109.23  3.000
 A7Q  O    C    C1   108.68  3.000
 A7Q  C4   N    C11  117.89  3.000
 A7Q  C5   O1   C4   119.08  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
 A7Q  CONST_01  C3  C2   C1   C11    0.00   0.0  0
 A7Q  CONST_02  C3  C4   N    C11    0.00   0.0  0
 A7Q  CONST_03  C7  C6   C5   C10    0.00   0.0  0
 A7Q  CONST_04  C7  C8   C9   C10    0.00   0.0  0
 A7Q  CONST_05  C6  C5   C10  C9     0.00   0.0  0
 A7Q  CONST_06  C6  C7   C8   C9     0.00   0.0  0
 A7Q  CONST_07  C5  C10  C9   C8     0.00   0.0  0
 A7Q  CONST_08  C5  C6   C7   C8     0.00   0.0  0
 A7Q  CONST_09  C1  C11  N    C4     0.00   0.0  0
 A7Q  CONST_10  C1  C2   C3   C4     0.00   0.0  0
 A7Q  CONST_11  N   C11  C1   C2     0.00   0.0  0
 A7Q  CONST_12  N   C4   C3   C2     0.00   0.0  0
 A7Q  CONST_13  O1  C4   N    C11  180.00   0.0  0
 A7Q  CONST_14  O1  C5   C10  C9   180.00   0.0  0
 A7Q  CONST_15  O1  C5   C6   C7   180.00   0.0  0
 A7Q  CONST_16  C   C1   C2   C3   180.00   0.0  0
 A7Q  CONST_17  O1  C4   C3   C2   180.00   0.0  0
 A7Q  CONST_18  N   C11  C1   C    180.00   0.0  0
 A7Q  CONST_19  H8  C2   C1   C11  180.00   0.0  0
 A7Q  CONST_20  H6  C6   C5   C10  180.00   0.0  0
 A7Q  CONST_21  H4  C8   C9   C10  180.00   0.0  0
 A7Q  CONST_22  H5  C7   C8   C9   180.00   0.0  0
 A7Q  CONST_23  H2  C10  C9   C8   180.00   0.0  0
 A7Q  CONST_24  H3  C9   C8   C7   180.00   0.0  0
 A7Q  CONST_25  H1  C11  N    C4   180.00   0.0  0
 A7Q  CONST_26  H7  C3   C2   C1   180.00   0.0  0
 A7Q  Var_01    C6  C5   O1   C4   -96.68  30.0  2
 A7Q  Var_02    N   C4   O1   C5     0.97  30.0  2
 A7Q  Var_03    O   C    C1   C11  119.51  30.0  3

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
 A7Q  plan-1  C10  0.020
 A7Q  plan-1  C9   0.020
 A7Q  plan-1  C8   0.020
 A7Q  plan-1  C7   0.020
 A7Q  plan-1  C5   0.020
 A7Q  plan-1  C6   0.020
 A7Q  plan-1  O1   0.020
 A7Q  plan-1  H3   0.020
 A7Q  plan-1  H4   0.020
 A7Q  plan-1  H5   0.020
 A7Q  plan-1  H6   0.020
 A7Q  plan-1  H2   0.020
 A7Q  plan-2  C11  0.020
 A7Q  plan-2  C4   0.020
 A7Q  plan-2  C3   0.020
 A7Q  plan-2  C2   0.020
 A7Q  plan-2  C1   0.020
 A7Q  plan-2  C    0.020
 A7Q  plan-2  N    0.020
 A7Q  plan-2  O1   0.020
 A7Q  plan-2  H1   0.020
 A7Q  plan-2  H7   0.020
 A7Q  plan-2  H8   0.020

