# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:27:17 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
#
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
 FT3  FT3  2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol  ligand  28  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_FT3
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
 FT3  C1    C   CR6   0   0.227   1.3943  -0.5533  -0.5092
 FT3  C2    C   CR6   0   0.347   1.9638  -0.3557   0.7498
 FT3  C3    C   CR16  0  -0.403   3.2501   0.1634   0.8340
 FT3  C4    C   CR6   0   0.062   3.9689   0.4756  -0.3156
 FT3  C5    C   CR16  0  -0.300   3.3901   0.2599  -1.5612
 FT3  C6    C   CR16  0  -0.274   2.1005  -0.2440  -1.6553
 FT3  O7    O   O2    0  -0.485   0.1455  -1.1195  -0.6029
 FT3  C8    C   CR6   0   0.464  -0.9384  -0.3663  -0.3172
 FT3  C9    C   CR6   0  -0.147  -2.1582  -1.0333  -0.2078
 FT3  C10   C   CR16  0  -0.150  -3.3299  -0.3473   0.0586
 FT3  C11   C   CR6   0  -0.060  -3.2801   1.0280   0.2215
 FT3  C12   C   CR16  0  -0.181  -2.0812   1.7111   0.1153
 FT3  C13   C   CR16  0  -0.336  -0.9148   1.0126  -0.1551
 FT3  C14   C   CH2   0  -0.172   5.3418   1.0833  -0.2249
 FT3  O15   O   OH1   0  -0.656   5.9941   0.6363   0.9376
 FT3  CL16  CL  CL    0  -0.128  -4.7399   1.8951   0.5594
 FT3  CL17  CL  CL    0  -0.078  -2.1999  -2.7457  -0.4112
 FT3  O18   O   OH1   0  -0.591   1.2208  -0.6773   1.8216
 FT3  H3    H   HCR6  0   0.247   3.6913   0.3217   1.8113
 FT3  H5    H   HCR6  0   0.231   3.9422   0.4826  -2.4656
 FT3  H6    H   HCR6  0   0.255   1.6457  -0.4159  -2.6226
 FT3  H10   H   HCR6  0   0.277  -4.2644  -0.8847   0.1401
 FT3  H12   H   HCR6  0   0.265  -2.0439   2.7845   0.2376
 FT3  H13   H   HCR6  0   0.278   0.0133   1.5615  -0.2453
 FT3  H14   H   HCH2  0   0.202   5.9037   0.8277  -1.1323
 FT3  H14A  H   HCH2  0   0.217   5.2360   2.1760  -0.2256
 FT3  HO15  H   HOH1  0   0.440   6.7547   1.2038   1.0897
 FT3  HO18  H   HOH1  0   0.448   1.7139  -0.5094   2.6328

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
 FT3  C1   C2    aromatic  1.396  0.020  1.396
 FT3  C1   C6    aromatic  1.381  0.020  1.381
 FT3  C1   O7    single    1.374  0.020  1.374
 FT3  C2   C3    aromatic  1.390  0.020  1.390
 FT3  C2   O18   single    1.343  0.020  1.343
 FT3  C3   C4    aromatic  1.391  0.020  1.391
 FT3  C4   C5    aromatic  1.390  0.020  1.390
 FT3  C4   C14   single    1.504  0.020  1.504
 FT3  C5   C6    aromatic  1.388  0.020  1.388
 FT3  O7   C8    single    1.350  0.020  1.350
 FT3  C8   C9    aromatic  1.395  0.020  1.395
 FT3  C8   C13   aromatic  1.389  0.020  1.389
 FT3  C9   C10   aromatic  1.384  0.020  1.384
 FT3  C9   CL17  single    1.725  0.020  1.725
 FT3  C10  C11   aromatic  1.386  0.020  1.386
 FT3  C11  C12   aromatic  1.384  0.020  1.384
 FT3  C11  CL16  single    1.731  0.020  1.731
 FT3  C12  C13   aromatic  1.386  0.020  1.386
 FT3  C14  O15   single    1.406  0.020  1.406
 FT3  C3   H3    single    0.930  0.020  1.080
 FT3  C5   H5    single    0.930  0.020  1.080
 FT3  C6   H6    single    0.930  0.020  1.080
 FT3  C10  H10   single    0.930  0.020  1.080
 FT3  C12  H12   single    0.930  0.020  1.080
 FT3  C13  H13   single    0.930  0.020  1.080
 FT3  C14  H14   single    0.970  0.020  1.090
 FT3  C14  H14A  single    0.970  0.020  1.090
 FT3  O15  HO15  single    0.850  0.020  0.980
 FT3  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
 FT3  O7    C1   C6   120.01  3.000
 FT3  O7    C1   C2   119.37  3.000
 FT3  C6    C1   C2   120.54  3.000
 FT3  O18   C2   C3   123.58  3.000
 FT3  O18   C2   C1   117.40  3.000
 FT3  C3    C2   C1   119.02  3.000
 FT3  H3    C3   C4   120.13  3.000
 FT3  H3    C3   C2   119.08  3.000
 FT3  C4    C3   C2   120.79  3.000
 FT3  C14   C4   C5   119.78  3.000
 FT3  C14   C4   C3   120.82  3.000
 FT3  C5    C4   C3   119.37  3.000
 FT3  H5    C5   C6   119.46  3.000
 FT3  H5    C5   C4   120.27  3.000
 FT3  C6    C5   C4   120.26  3.000
 FT3  H6    C6   C5   120.57  3.000
 FT3  H6    C6   C1   119.41  3.000
 FT3  C5    C6   C1   120.01  3.000
 FT3  C8    O7   C1   119.02  3.000
 FT3  C13   C8   C9   118.73  3.000
 FT3  C13   C8   O7   124.40  3.000
 FT3  C9    C8   O7   116.86  3.000
 FT3  CL17  C9   C10  119.63  3.000
 FT3  CL17  C9   C8   119.12  3.000
 FT3  C10   C9   C8   121.24  3.000
 FT3  H10   C10  C11  121.03  3.000
 FT3  H10   C10  C9   120.00  3.000
 FT3  C11   C10  C9   118.96  3.000
 FT3  CL16  C11  C12  119.88  3.000
 FT3  CL16  C11  C10  119.32  3.000
 FT3  C12   C11  C10  120.80  3.000
 FT3  H12   C12  C13  119.57  3.000
 FT3  H12   C12  C11  120.75  3.000
 FT3  C13   C12  C11  119.68  3.000
 FT3  H13   C13  C12  118.83  3.000
 FT3  H13   C13  C8   120.57  3.000
 FT3  C12   C13  C8   120.59  3.000
 FT3  H14A  C14  H14  106.30  3.000
 FT3  H14A  C14  O15  111.21  3.000
 FT3  H14   C14  O15  111.84  3.000
 FT3  H14A  C14  C4   108.31  3.000
 FT3  H14   C14  C4   108.87  3.000
 FT3  O15   C14  C4   110.18  3.000
 FT3  HO15  O15  C14  108.08  3.000
 FT3  HO18  O18  C2   110.29  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
 FT3  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FT3  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FT3  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 FT3  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 FT3  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 FT3  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 FT3  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 FT3  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 FT3  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 FT3  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 FT3  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 FT3  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 FT3  CONST_13  C14   C4   C3   C2    180.00   0.0  0
 FT3  CONST_14  O7    C1   C2   C3    180.00   0.0  0
 FT3  CONST_15  O18   C2   C3   C4    180.00   0.0  0
 FT3  CONST_16  O7    C1   C6   C5    180.00   0.0  0
 FT3  CONST_17  O18   C2   C1   C6    180.00   0.0  0
 FT3  CONST_18  C14   C4   C5   C6    180.00   0.0  0
 FT3  CONST_19  C10   C9   C8   O7    180.00   0.0  0
 FT3  CONST_20  C12   C13  C8   O7    180.00   0.0  0
 FT3  CONST_21  CL16  C11  C10  C9    180.00   0.0  0
 FT3  CONST_22  CL17  C9   C10  C11   180.00   0.0  0
 FT3  CONST_23  CL17  C9   C8   C13   180.00   0.0  0
 FT3  CONST_24  CL16  C11  C12  C13   180.00   0.0  0
 FT3  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 FT3  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 FT3  CONST_27  H6    C6   C1   C2    180.00   0.0  0
 FT3  CONST_28  H10   C10  C9   C8    180.00   0.0  0
 FT3  CONST_29  H12   C12  C13  C8    180.00   0.0  0
 FT3  CONST_30  H13   C13  C8   C9    180.00   0.0  0
 FT3  Var_01    C9    C8   O7   C1   -169.59  30.0  2
 FT3  Var_02    O15   C14  C4   C3     30.91  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
 FT3  plan-1  C1    0.020
 FT3  plan-1  C2    0.020
 FT3  plan-1  C3    0.020
 FT3  plan-1  C4    0.020
 FT3  plan-1  C5    0.020
 FT3  plan-1  C6    0.020
 FT3  plan-1  O7    0.020
 FT3  plan-1  C14   0.020
 FT3  plan-1  O18   0.020
 FT3  plan-1  H3    0.020
 FT3  plan-1  H5    0.020
 FT3  plan-1  H6    0.020
 FT3  plan-2  O7    0.020
 FT3  plan-2  C8    0.020
 FT3  plan-2  C9    0.020
 FT3  plan-2  C10   0.020
 FT3  plan-2  C11   0.020
 FT3  plan-2  C12   0.020
 FT3  plan-2  C13   0.020
 FT3  plan-2  CL16  0.020
 FT3  plan-2  CL17  0.020
 FT3  plan-2  H10   0.020
 FT3  plan-2  H12   0.020
 FT3  plan-2  H13   0.020

