# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:42:04 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(C=O)ccc1Oc2ccc(Cl)cc2Cl
#
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
 FT1  FT1  4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde  ligand  26  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FT1
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
 FT1  C1    C   CR6   0   0.255   1.4752  -0.6212  -0.3587
 FT1  C2    C   CR6   0   0.340   1.9241  -0.4077   0.9483
 FT1  C3    C   CR16  0  -0.407   3.2167   0.0552   1.1361
 FT1  C4    C   CR6   0   0.001   4.0480   0.2902   0.0442
 FT1  C5    C   CR16  0  -0.289   3.5923   0.0668  -1.2517
 FT1  C6    C   CR16  0  -0.307   2.2994  -0.3857  -1.4471
 FT1  O7    O   O2    0  -0.483   0.2256  -1.1341  -0.5640
 FT1  C8    C   CR6   0   0.459  -0.8580  -0.3660  -0.3007
 FT1  C9    C   CR6   0  -0.143  -2.0813  -1.0209  -0.1769
 FT1  C10   C   CR16  0  -0.160  -3.2486  -0.3138   0.0522
 FT1  C11   C   CR6   0  -0.061  -3.1883   1.0660   0.1649
 FT1  C12   C   CR16  0  -0.181  -1.9823   1.7341   0.0448
 FT1  C13   C   CR16  0  -0.329  -0.8209   1.0163  -0.1906
 FT1  C14   C   C1    0   0.139   5.4135   0.7738   0.3013
 FT1  O15   O   O     0  -0.373   6.2303   1.0096  -0.5556
 FT1  CL1   CL  CL    0  -0.116  -4.6418   1.9576   0.4546
 FT1  CL9   CL  CL    0  -0.088  -2.1353  -2.7372  -0.3179
 FT1  O18   O   OH1   0  -0.596   1.0653  -0.6658   1.9466
 FT1  H3    H   HCR6  0   0.291   3.5838   0.2303   2.1425
 FT1  H5    H   HCR6  0   0.275   4.2374   0.2475  -2.1005
 FT1  H6    H   HCR6  0   0.300   1.9202  -0.5671  -2.4444
 FT1  H10   H   HCR6  0   0.296  -4.1892  -0.8382   0.1452
 FT1  H12   H   HCR6  0   0.265  -1.9369   2.8104   0.1274
 FT1  H13   H   HCR6  0   0.278   0.1121   1.5536  -0.2983
 FT1  H14   H   H     0   0.175   5.6556   0.9146   1.3702
 FT1  HO18  H   HOH1  0   0.459   1.4811  -0.5069   2.7993

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
 FT1  C1   C2    aromatic  1.398  0.020  1.398
 FT1  C1   C6    aromatic  1.385  0.020  1.385
 FT1  C1   O7    single    1.366  0.020  1.366
 FT1  C2   C3    aromatic  1.386  0.020  1.386
 FT1  C2   O18   single    1.342  0.020  1.342
 FT1  C3   C4    aromatic  1.392  0.020  1.392
 FT1  C4   C5    aromatic  1.392  0.020  1.392
 FT1  C4   C14   single    1.471  0.020  1.471
 FT1  C5   C6    aromatic  1.384  0.020  1.384
 FT1  O7   C8    single    1.354  0.020  1.354
 FT1  C8   C9    aromatic  1.393  0.020  1.393
 FT1  C8   C13   aromatic  1.387  0.020  1.387
 FT1  C9   C10   aromatic  1.384  0.020  1.384
 FT1  C9   CL9   single    1.723  0.020  1.723
 FT1  C10  C11   aromatic  1.386  0.020  1.386
 FT1  C11  C12   aromatic  1.384  0.020  1.384
 FT1  C11  CL1   single    1.730  0.020  1.730
 FT1  C12  C13   aromatic  1.385  0.020  1.385
 FT1  C14  O15   double    1.207  0.020  1.207
 FT1  C3   H3    single    0.930  0.020  1.080
 FT1  C5   H5    single    0.930  0.020  1.080
 FT1  C6   H6    single    0.930  0.020  1.080
 FT1  C10  H10   single    0.930  0.020  1.080
 FT1  C12  H12   single    0.930  0.020  1.080
 FT1  C13  H13   single    0.930  0.020  1.080
 FT1  C14  H14   single    0.930  0.020  1.080
 FT1  O18  HO18  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
 FT1  O7    C1   C6   119.33  3.000
 FT1  O7    C1   C2   119.43  3.000
 FT1  C6    C1   C2   121.16  3.000
 FT1  O18   C2   C3   124.08  3.000
 FT1  O18   C2   C1   117.42  3.000
 FT1  C3    C2   C1   118.50  3.000
 FT1  H3    C3   C4   119.86  3.000
 FT1  H3    C3   C2   119.67  3.000
 FT1  C4    C3   C2   120.47  3.000
 FT1  C14   C4   C5   121.30  3.000
 FT1  C14   C4   C3   118.20  3.000
 FT1  C5    C4   C3   120.50  3.000
 FT1  H5    C5   C6   120.08  3.000
 FT1  H5    C5   C4   120.58  3.000
 FT1  C6    C5   C4   119.34  3.000
 FT1  H6    C6   C5   120.82  3.000
 FT1  H6    C6   C1   119.15  3.000
 FT1  C5    C6   C1   120.03  3.000
 FT1  C8    O7   C1   119.33  3.000
 FT1  C13   C8   C9   119.00  3.000
 FT1  C13   C8   O7   124.01  3.000
 FT1  C9    C8   O7   116.96  3.000
 FT1  CL9   C9   C10  119.74  3.000
 FT1  CL9   C9   C8   119.24  3.000
 FT1  C10   C9   C8   121.01  3.000
 FT1  H10   C10  C11  120.93  3.000
 FT1  H10   C10  C9   120.02  3.000
 FT1  C11   C10  C9   119.05  3.000
 FT1  CL1   C11  C12  119.87  3.000
 FT1  CL1   C11  C10  119.37  3.000
 FT1  C12   C11  C10  120.77  3.000
 FT1  H12   C12  C13  119.60  3.000
 FT1  H12   C12  C11  120.72  3.000
 FT1  C13   C12  C11  119.68  3.000
 FT1  H13   C13  C12  118.85  3.000
 FT1  H13   C13  C8   120.66  3.000
 FT1  C12   C13  C8   120.49  3.000
 FT1  H14   C14  O15  120.90  3.000
 FT1  H14   C14  C4   114.48  3.000
 FT1  O15   C14  C4   124.63  3.000
 FT1  HO18  O18  C2   110.55  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
 FT1  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 FT1  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FT1  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 FT1  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 FT1  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 FT1  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 FT1  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 FT1  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 FT1  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 FT1  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 FT1  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 FT1  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 FT1  CONST_13  C14  C4   C3   C2    180.00   0.0  0
 FT1  CONST_14  O7   C1   C2   C3    180.00   0.0  0
 FT1  CONST_15  O18  C2   C3   C4    180.00   0.0  0
 FT1  CONST_16  O7   C1   C6   C5    180.00   0.0  0
 FT1  CONST_17  O18  C2   C1   C6    180.00   0.0  0
 FT1  CONST_18  C14  C4   C5   C6    180.00   0.0  0
 FT1  CONST_19  C10  C9   C8   O7    180.00   0.0  0
 FT1  CONST_20  C12  C13  C8   O7    180.00   0.0  0
 FT1  CONST_21  CL1  C11  C10  C9    180.00   0.0  0
 FT1  CONST_22  CL9  C9   C10  C11   180.00   0.0  0
 FT1  CONST_23  CL9  C9   C8   C13   180.00   0.0  0
 FT1  CONST_24  CL1  C11  C12  C13   180.00   0.0  0
 FT1  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 FT1  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 FT1  CONST_27  H6   C6   C1   C2    180.00   0.0  0
 FT1  CONST_28  H10  C10  C9   C8    180.00   0.0  0
 FT1  CONST_29  H12  C12  C13  C8    180.00   0.0  0
 FT1  CONST_30  H13  C13  C8   C9    180.00   0.0  0
 FT1  Var_01    C9   C8   O7   C1   -163.27  30.0  2
 FT1  Var_02    O15  C14  C4   C3    179.71  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
 FT1  plan-1  C1   0.020
 FT1  plan-1  C2   0.020
 FT1  plan-1  C3   0.020
 FT1  plan-1  C4   0.020
 FT1  plan-1  C5   0.020
 FT1  plan-1  C6   0.020
 FT1  plan-1  O7   0.020
 FT1  plan-1  C14  0.020
 FT1  plan-1  O18  0.020
 FT1  plan-1  H3   0.020
 FT1  plan-1  H5   0.020
 FT1  plan-1  H6   0.020
 FT1  plan-2  O7   0.020
 FT1  plan-2  C8   0.020
 FT1  plan-2  C9   0.020
 FT1  plan-2  C10  0.020
 FT1  plan-2  C11  0.020
 FT1  plan-2  C12  0.020
 FT1  plan-2  C13  0.020
 FT1  plan-2  CL1  0.020
 FT1  plan-2  CL9  0.020
 FT1  plan-2  H10  0.020
 FT1  plan-2  H12  0.020
 FT1  plan-2  H13  0.020
 FT1  plan-3  C4   0.020
 FT1  plan-3  C14  0.020
 FT1  plan-3  O15  0.020
 FT1  plan-3  H14  0.020

