# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:57:36 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(CCl)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
 FT2  FT2  5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol  ligand  27  18  .  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_FT2
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
 FT2  C1    C   CR6   0   0.197   1.0015  -0.5011   0.0636
 FT2  C2    C   CR6   0   0.322   1.7617  -0.3056   1.2151
 FT2  C3    C   CR16  0  -0.373   3.0323   0.2474   1.0878
 FT2  C4    C   CR6   0   0.138   3.5263   0.6115  -0.1569
 FT2  C5    C   CR16  0  -0.301   2.7524   0.4048  -1.2969
 FT2  C6    C   CR16  0  -0.284   1.4912  -0.1528  -1.1841
 FT2  O7    O   O2    0  -0.506  -0.2323  -1.0924   0.2077
 FT2  C8    C   CR6   0   0.442  -1.3489  -0.3479   0.0075
 FT2  C9    C   CR6   0  -0.138  -2.5494  -1.0425  -0.1252
 FT2  C10   C   CR16  0  -0.167  -3.7454  -0.3717  -0.3099
 FT2  C11   C   CR6   0  -0.062  -3.7362   1.0129  -0.3661
 FT2  C12   C   CR16  0  -0.197  -2.5545   1.7214  -0.2349
 FT2  C13   C   CR16  0  -0.341  -1.3627   1.0386  -0.0470
 FT2  C14   C   CH2   0  -0.550   4.8947   1.1963  -0.2711
 FT2  CL15  CL  CL    0  -0.169   6.0982  -0.0898  -0.6926
 FT2  CL16  CL  CL    0  -0.118  -5.2258   1.8606  -0.6030
 FT2  CL17  CL  CL    0  -0.088  -2.5377  -2.7644  -0.0507
 FT2  O18   O   OH1   0  -0.618   1.3188  -0.6315   2.4400
 FT2  H3    H   HCR6  0   0.275   3.6281   0.3986   1.9802
 FT2  H5    H   HCR6  0   0.266   3.1332   0.6774  -2.2724
 FT2  H6    H   HCR6  0   0.287   0.8825  -0.3175  -2.0645
 FT2  H10   H   HCR6  0   0.305  -4.6668  -0.9277  -0.4136
 FT2  H12   H   HCR6  0   0.293  -2.5500   2.8015  -0.2741
 FT2  H13   H   HCR6  0   0.302  -0.4473   1.6052   0.0600
 FT2  H14   H   HCH2  0   0.305   4.9548   1.9424  -1.0593
 FT2  H14A  H   HCH2  0   0.304   5.2296   1.6382   0.6639
 FT2  HO18  H   HOH1  0   0.478   0.4668  -1.0820   2.3891

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
 FT2  C1   C2    aromatic  1.394  0.020  1.394
 FT2  C1   C6    aromatic  1.385  0.020  1.385
 FT2  C1   O7    single    1.376  0.020  1.376
 FT2  C2   C3    aromatic  1.392  0.020  1.392
 FT2  C2   O18   single    1.343  0.020  1.343
 FT2  C3   C4    aromatic  1.388  0.020  1.388
 FT2  C4   C5    aromatic  1.393  0.020  1.393
 FT2  C4   C14   single    1.492  0.020  1.492
 FT2  C5   C6    aromatic  1.384  0.020  1.384
 FT2  O7   C8    single    1.357  0.020  1.357
 FT2  C8   C9    aromatic  1.393  0.020  1.393
 FT2  C8   C13   aromatic  1.388  0.020  1.388
 FT2  C9   C10   aromatic  1.384  0.020  1.384
 FT2  C9   CL17  single    1.724  0.020  1.724
 FT2  C10  C11   aromatic  1.386  0.020  1.386
 FT2  C11  C12   aromatic  1.384  0.020  1.384
 FT2  C11  CL16  single    1.730  0.020  1.730
 FT2  C12  C13   aromatic  1.386  0.020  1.386
 FT2  C14  CL15  single    1.811  0.020  1.811
 FT2  C3   H3    single    0.930  0.020  1.080
 FT2  C5   H5    single    0.930  0.020  1.080
 FT2  C6   H6    single    0.930  0.020  1.080
 FT2  C10  H10   single    0.930  0.020  1.080
 FT2  C12  H12   single    0.930  0.020  1.080
 FT2  C13  H13   single    0.930  0.020  1.080
 FT2  C14  H14   single    0.970  0.020  1.090
 FT2  C14  H14A  single    0.970  0.020  1.090
 FT2  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
 FT2  O7    C1   C6    121.30  3.000
 FT2  O7    C1   C2    117.58  3.000
 FT2  C6    C1   C2    121.08  3.000
 FT2  O18   C2   C3    118.76  3.000
 FT2  O18   C2   C1    122.67  3.000
 FT2  C3    C2   C1    118.58  3.000
 FT2  H3    C3   C4    120.42  3.000
 FT2  H3    C3   C2    118.83  3.000
 FT2  C4    C3   C2    120.75  3.000
 FT2  C14   C4   C5    120.32  3.000
 FT2  C14   C4   C3    119.85  3.000
 FT2  C5    C4   C3    119.82  3.000
 FT2  H5    C5   C6    119.72  3.000
 FT2  H5    C5   C4    120.32  3.000
 FT2  C6    C5   C4    119.96  3.000
 FT2  H6    C6   C5    120.49  3.000
 FT2  H6    C6   C1    119.70  3.000
 FT2  C5    C6   C1    119.81  3.000
 FT2  C8    O7   C1    119.12  3.000
 FT2  C13   C8   C9    119.07  3.000
 FT2  C13   C8   O7    124.21  3.000
 FT2  C9    C8   O7    116.71  3.000
 FT2  CL17  C9   C10   119.73  3.000
 FT2  CL17  C9   C8    119.22  3.000
 FT2  C10   C9   C8    121.05  3.000
 FT2  H10   C10  C11   121.04  3.000
 FT2  H10   C10  C9    120.01  3.000
 FT2  C11   C10  C9    118.95  3.000
 FT2  CL16  C11  C12   119.82  3.000
 FT2  CL16  C11  C10   119.29  3.000
 FT2  C12   C11  C10   120.89  3.000
 FT2  H12   C12  C13   119.57  3.000
 FT2  H12   C12  C11   120.78  3.000
 FT2  C13   C12  C11   119.65  3.000
 FT2  H13   C13  C12   118.88  3.000
 FT2  H13   C13  C8    120.73  3.000
 FT2  C12   C13  C8    120.40  3.000
 FT2  H14A  C14  H14   109.13  3.000
 FT2  H14A  C14  CL15  106.50  3.000
 FT2  H14   C14  CL15  106.37  3.000
 FT2  H14A  C14  C4    112.09  3.000
 FT2  H14   C14  C4    112.04  3.000
 FT2  CL15  C14  C4    110.41  3.000
 FT2  HO18  O18  C2    110.88  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
 FT2  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 FT2  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 FT2  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 FT2  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 FT2  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 FT2  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 FT2  CONST_07  C11   C10  C9   C8     0.00   0.0  0
 FT2  CONST_08  C11   C12  C13  C8     0.00   0.0  0
 FT2  CONST_09  C12   C13  C8   C9     0.00   0.0  0
 FT2  CONST_10  C12   C11  C10  C9     0.00   0.0  0
 FT2  CONST_11  C13   C8   C9   C10    0.00   0.0  0
 FT2  CONST_12  C13   C12  C11  C10    0.00   0.0  0
 FT2  CONST_13  C14   C4   C3   C2   180.00   0.0  0
 FT2  CONST_14  O7    C1   C2   C3   180.00   0.0  0
 FT2  CONST_15  O18   C2   C3   C4   180.00   0.0  0
 FT2  CONST_16  O7    C1   C6   C5   180.00   0.0  0
 FT2  CONST_17  O18   C2   C1   C6   180.00   0.0  0
 FT2  CONST_18  C14   C4   C5   C6   180.00   0.0  0
 FT2  CONST_19  C10   C9   C8   O7   180.00   0.0  0
 FT2  CONST_20  C12   C13  C8   O7   180.00   0.0  0
 FT2  CONST_21  CL16  C11  C10  C9   180.00   0.0  0
 FT2  CONST_22  CL17  C9   C10  C11  180.00   0.0  0
 FT2  CONST_23  CL17  C9   C8   C13  180.00   0.0  0
 FT2  CONST_24  CL16  C11  C12  C13  180.00   0.0  0
 FT2  CONST_25  H3    C3   C2   C1   180.00   0.0  0
 FT2  CONST_26  H5    C5   C6   C1   180.00   0.0  0
 FT2  CONST_27  H6    C6   C1   C2   180.00   0.0  0
 FT2  CONST_28  H10   C10  C9   C8   180.00   0.0  0
 FT2  CONST_29  H12   C12  C13  C8   180.00   0.0  0
 FT2  CONST_30  H13   C13  C8   C9   180.00   0.0  0
 FT2  Var_01    C9    C8   O7   C1   166.34  30.0  2
 FT2  Var_02    CL15  C14  C4   C3    96.03  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
 FT2  plan-1  C1    0.020
 FT2  plan-1  C2    0.020
 FT2  plan-1  C3    0.020
 FT2  plan-1  C4    0.020
 FT2  plan-1  C5    0.020
 FT2  plan-1  C6    0.020
 FT2  plan-1  O7    0.020
 FT2  plan-1  C14   0.020
 FT2  plan-1  O18   0.020
 FT2  plan-1  H3    0.020
 FT2  plan-1  H5    0.020
 FT2  plan-1  H6    0.020
 FT2  plan-2  O7    0.020
 FT2  plan-2  C8    0.020
 FT2  plan-2  C9    0.020
 FT2  plan-2  C10   0.020
 FT2  plan-2  C11   0.020
 FT2  plan-2  C12   0.020
 FT2  plan-2  C13   0.020
 FT2  plan-2  CL16  0.020
 FT2  plan-2  CL17  0.020
 FT2  plan-2  H10   0.020
 FT2  plan-2  H12   0.020
 FT2  plan-2  H13   0.020

