# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:01:43 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 3-hydroxy-4-phenoxy-benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(C=O)ccc1Oc2ccccc2
#
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
 FT0  FT0  3-hydroxy-4-phenoxy-benzaldehyde  ligand  26  16  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FT0
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
 FT0  C1    C  CR6   0   0.300  -0.3390  -0.5745   0.0971
 FT0  C2    C  CR6   0   0.304  -1.4310  -1.4569   0.0926
 FT0  C3    C  CR16  0  -0.370  -2.7094  -0.9335   0.0522
 FT0  C4    C  CR6   0  -0.015  -2.9133   0.4464   0.0166
 FT0  C5    C  CR16  0  -0.283  -1.8230   1.3106   0.0214
 FT0  C6    C  CR16  0  -0.329  -0.5373   0.7995   0.0616
 FT0  O7    O  O2    0  -0.526   0.8727  -1.1786   0.1427
 FT0  C8    C  CR6   0   0.308   2.0192  -0.4160   0.0905
 FT0  C9    C  CR16  0  -0.299   2.6289  -0.0341   1.2746
 FT0  C10   C  CR16  0  -0.254   3.8114   0.6916   1.2186
 FT0  C11   C  CR16  0  -0.252   4.3674   1.0336  -0.0072
 FT0  C12   C  CR16  0  -0.254   3.7406   0.6441  -1.1839
 FT0  C13   C  CR16  0  -0.296   2.5586  -0.0828  -1.1417
 FT0  C14   C  C1    0   0.114  -4.2897   0.9496  -0.0238
 FT0  O15   O  O     0  -0.391  -4.5957   2.1202  -0.0528
 FT0  O16   O  OH1   0  -0.624  -1.2671  -2.7914   0.1262
 FT0  H3    H  HCR6  0   0.280  -3.5556  -1.6115   0.0480
 FT0  H5    H  HCR6  0   0.269  -1.9710   2.3818  -0.0055
 FT0  H6    H  HCR6  0   0.291   0.3072   1.4754   0.0663
 FT0  H9    H  HCR6  0   0.278   2.1909  -0.3053   2.2265
 FT0  H10   H  HCR6  0   0.267   4.2975   0.9880   2.1385
 FT0  H11   H  HCR6  0   0.263   5.2889   1.5991  -0.0457
 FT0  H12   H  HCR6  0   0.267   4.1721   0.9024  -2.1418
 FT0  H13   H  HCR6  0   0.279   2.0669  -0.3920  -2.0553
 FT0  H14   H  H     0   0.195  -5.0652   0.1627  -0.0250
 FT0  HO16  H  HOH1  0   0.478  -0.3309  -3.0230   0.1582

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
 FT0  C1   C2    aromatic  1.404  0.020  1.404
 FT0  C1   C6    aromatic  1.389  0.020  1.389
 FT0  C1   O7    single    1.355  0.020  1.355
 FT0  C2   C3    aromatic  1.382  0.020  1.382
 FT0  C2   O16   single    1.345  0.020  1.345
 FT0  C3   C4    aromatic  1.395  0.020  1.395
 FT0  C4   C5    aromatic  1.391  0.020  1.391
 FT0  C4   C14   single    1.466  0.020  1.466
 FT0  C5   C6    aromatic  1.384  0.020  1.384
 FT0  O7   C8    single    1.378  0.020  1.378
 FT0  C8   C9    aromatic  1.385  0.020  1.385
 FT0  C8   C13   aromatic  1.386  0.020  1.386
 FT0  C9   C10   aromatic  1.389  0.020  1.389
 FT0  C10  C11   aromatic  1.389  0.020  1.389
 FT0  C11  C12   aromatic  1.389  0.020  1.389
 FT0  C12  C13   aromatic  1.388  0.020  1.388
 FT0  C14  O15   double    1.210  0.020  1.210
 FT0  C3   H3    single    0.930  0.020  1.080
 FT0  C5   H5    single    0.930  0.020  1.080
 FT0  C6   H6    single    0.930  0.020  1.080
 FT0  C9   H9    single    0.930  0.020  1.080
 FT0  C10  H10   single    0.930  0.020  1.080
 FT0  C11  H11   single    0.930  0.020  1.080
 FT0  C12  H12   single    0.930  0.020  1.080
 FT0  C13  H13   single    0.930  0.020  1.080
 FT0  C14  H14   single    0.930  0.020  1.080
 FT0  O16  HO16  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
 FT0  O7    C1   C6   124.74  3.000
 FT0  O7    C1   C2   114.55  3.000
 FT0  C6    C1   C2   120.71  3.000
 FT0  O16   C2   C3   119.29  3.000
 FT0  O16   C2   C1   121.92  3.000
 FT0  C3    C2   C1   118.79  3.000
 FT0  H3    C3   C4   120.28  3.000
 FT0  H3    C3   C2   119.03  3.000
 FT0  C4    C3   C2   120.69  3.000
 FT0  C14   C4   C5   121.51  3.000
 FT0  C14   C4   C3   118.51  3.000
 FT0  C5    C4   C3   119.98  3.000
 FT0  H5    C5   C6   119.57  3.000
 FT0  H5    C5   C4   120.52  3.000
 FT0  C6    C5   C4   119.91  3.000
 FT0  H6    C6   C5   119.64  3.000
 FT0  H6    C6   C1   120.44  3.000
 FT0  C5    C6   C1   119.92  3.000
 FT0  C8    O7   C1   119.74  3.000
 FT0  C13   C8   C9   121.49  3.000
 FT0  C13   C8   O7   119.38  3.000
 FT0  C9    C8   O7   119.10  3.000
 FT0  H9    C9   C10  120.73  3.000
 FT0  H9    C9   C8   120.29  3.000
 FT0  C10   C9   C8   118.97  3.000
 FT0  H10   C10  C11  120.21  3.000
 FT0  H10   C10  C9   119.44  3.000
 FT0  C11   C10  C9   120.35  3.000
 FT0  H11   C11  C12  120.06  3.000
 FT0  H11   C11  C10  120.07  3.000
 FT0  C12   C11  C10  119.87  3.000
 FT0  H12   C12  C13  119.44  3.000
 FT0  H12   C12  C11  120.20  3.000
 FT0  C13   C12  C11  120.35  3.000
 FT0  H13   C13  C12  120.70  3.000
 FT0  H13   C13  C8   120.33  3.000
 FT0  C12   C13  C8   118.97  3.000
 FT0  H14   C14  O15  120.76  3.000
 FT0  H14   C14  C4   114.49  3.000
 FT0  O15   C14  C4   124.75  3.000
 FT0  HO16  O16  C2   110.93  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
 FT0  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 FT0  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 FT0  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 FT0  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 FT0  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 FT0  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 FT0  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 FT0  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 FT0  CONST_09  C12  C13  C8   C9     0.00   0.0  0
 FT0  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 FT0  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 FT0  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 FT0  CONST_13  C14  C4   C3   C2   180.00   0.0  0
 FT0  CONST_14  O7   C1   C2   C3   180.00   0.0  0
 FT0  CONST_15  O16  C2   C3   C4   180.00   0.0  0
 FT0  CONST_16  O7   C1   C6   C5   180.00   0.0  0
 FT0  CONST_17  O16  C2   C1   C6   180.00   0.0  0
 FT0  CONST_18  C14  C4   C5   C6   180.00   0.0  0
 FT0  CONST_19  C10  C9   C8   O7   180.00   0.0  0
 FT0  CONST_20  C12  C13  C8   O7   180.00   0.0  0
 FT0  CONST_21  H3   C3   C2   C1   180.00   0.0  0
 FT0  CONST_22  H5   C5   C6   C1   180.00   0.0  0
 FT0  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 FT0  CONST_24  H10  C10  C9   C8   180.00   0.0  0
 FT0  CONST_25  H12  C12  C13  C8   180.00   0.0  0
 FT0  CONST_26  H13  C13  C8   C9   180.00   0.0  0
 FT0  CONST_27  H11  C11  C10  C9   180.00   0.0  0
 FT0  CONST_28  H9   C9   C10  C11  180.00   0.0  0
 FT0  Var_01    C9   C8   O7   C1    94.40  30.0  2
 FT0  Var_02    O15  C14  C4   C3   179.77  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
 FT0  plan-1  C1   0.020
 FT0  plan-1  C2   0.020
 FT0  plan-1  C3   0.020
 FT0  plan-1  C4   0.020
 FT0  plan-1  C5   0.020
 FT0  plan-1  C6   0.020
 FT0  plan-1  O7   0.020
 FT0  plan-1  C14  0.020
 FT0  plan-1  O16  0.020
 FT0  plan-1  H3   0.020
 FT0  plan-1  H5   0.020
 FT0  plan-1  H6   0.020
 FT0  plan-2  O7   0.020
 FT0  plan-2  C8   0.020
 FT0  plan-2  C9   0.020
 FT0  plan-2  C10  0.020
 FT0  plan-2  C11  0.020
 FT0  plan-2  C12  0.020
 FT0  plan-2  C13  0.020
 FT0  plan-2  H9   0.020
 FT0  plan-2  H10  0.020
 FT0  plan-2  H11  0.020
 FT0  plan-2  H12  0.020
 FT0  plan-2  H13  0.020
 FT0  plan-3  C4   0.020
 FT0  plan-3  C14  0.020
 FT0  plan-3  O15  0.020
 FT0  plan-3  H14  0.020

