# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 04:34:42 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2,4-dichloro-1-[4-(chloromethyl)-2-methoxyphenoxy]benzene (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(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
 43F  43F  '2,4-dichloro-1-[4-(chloromethyl)-2-methoxyphenoxy]benzene (non-preferred name)'  ligand  30  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_43F
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
 43F  C1    C   CR6   0   0.224   0.9462  -0.4940  -0.5097
 43F  C2    C   CR6   0   0.369   1.5068  -0.1222   0.7216
 43F  C3    C   CR16  0  -0.410   2.7725   0.4467   0.7295
 43F  C4    C   CR6   0   0.143   3.4704   0.6419  -0.4632
 43F  C5    C   CR16  0  -0.316   2.9023   0.2622  -1.6687
 43F  C6    C   CR16  0  -0.293   1.6310  -0.3007  -1.6891
 43F  O7    O   O2    0  -0.487  -0.2808  -1.1063  -0.5258
 43F  C8    C   CR6   0   0.460  -1.3905  -0.3612  -0.3258
 43F  C9    C   CR6   0  -0.147  -2.5880  -1.0525  -0.1481
 43F  C10   C   CR16  0  -0.167  -3.7831  -0.3798   0.0363
 43F  C11   C   CR6   0  -0.066  -3.7782   1.0059   0.0453
 43F  C12   C   CR16  0  -0.201  -2.6011   1.7123  -0.1298
 43F  C13   C   CR16  0  -0.349  -1.4109   1.0268  -0.3169
 43F  C14   C   CH2   0  -0.550   4.8362   1.2426  -0.4282
 43F  CL1   CL  CL    0  -0.170   6.0596   0.0096   0.0856
 43F  CL2   CL  CL    0  -0.121  -5.2678   1.8566   0.2781
 43F  CL3   CL  CL    0  -0.094  -2.5724  -2.7769  -0.1624
 43F  O18   O   O2    0  -0.455   0.7513  -0.3488   1.8030
 43F  CAA   C   CH3   0  -0.440   1.2607   0.0169   3.0726
 43F  H6    H   HCR6  0   0.279   1.1741  -0.5959  -2.6251
 43F  H3    H   HCR6  0   0.291   3.2339   0.7459   1.6618
 43F  H5    H   HCR6  0   0.264   3.4386   0.4102  -2.5968
 43F  H141  H   HCH2  0   0.305   5.1465   1.5969  -1.4079
 43F  H142  H   HCH2  0   0.303   4.9087   2.0598   0.2855
 43F  H13   H   HCR6  0   0.297  -0.5001   1.5927  -0.4634
 43F  H10   H   HCR6  0   0.303  -4.7008  -0.9346   0.1741
 43F  H12   H   HCR6  0   0.291  -2.5990   2.7932  -0.1250
 43F  HAA1  H   HCH3  0   0.265   0.4979  -0.2545   3.7975
 43F  HAA2  H   HCH3  0   0.234   2.1818  -0.5207   3.3107
 43F  HAA3  H   HCH3  0   0.234   1.4484   1.0910   3.1407

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
 43F  C1   C2    aromatic  1.403  0.020  1.403
 43F  C1   C6    aromatic  1.377  0.020  1.377
 43F  C1   O7    single    1.371  0.020  1.371
 43F  C2   C3    aromatic  1.388  0.020  1.388
 43F  C2   O18   single    1.338  0.020  1.338
 43F  C3   C4    aromatic  1.396  0.020  1.396
 43F  C4   C5    aromatic  1.386  0.020  1.386
 43F  C4   C14   single    1.492  0.020  1.492
 43F  C5   C6    aromatic  1.390  0.020  1.390
 43F  O7   C8    single    1.352  0.020  1.352
 43F  C8   C9    aromatic  1.394  0.020  1.394
 43F  C8   C13   aromatic  1.388  0.020  1.388
 43F  C9   C10   aromatic  1.384  0.020  1.384
 43F  C9   CL3   single    1.725  0.020  1.725
 43F  C10  C11   aromatic  1.386  0.020  1.386
 43F  C11  C12   aromatic  1.384  0.020  1.384
 43F  C11  CL2   single    1.731  0.020  1.731
 43F  C12  C13   aromatic  1.386  0.020  1.386
 43F  C14  CL1   single    1.811  0.020  1.811
 43F  O18  CAA   single    1.416  0.020  1.416
 43F  C6   H6    single    0.930  0.020  1.080
 43F  C3   H3    single    0.930  0.020  1.080
 43F  C5   H5    single    0.930  0.020  1.080
 43F  C14  H141  single    0.970  0.020  1.090
 43F  C14  H142  single    0.970  0.020  1.090
 43F  C13  H13   single    0.930  0.020  1.080
 43F  C10  H10   single    0.930  0.020  1.080
 43F  C12  H12   single    0.930  0.020  1.080
 43F  CAA  HAA1  single    0.970  0.020  1.090
 43F  CAA  HAA2  single    0.970  0.020  1.090
 43F  CAA  HAA3  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
 43F  O7    C1   C6    119.83  3.000
 43F  O7    C1   C2    119.09  3.000
 43F  C6    C1   C2    121.04  3.000
 43F  O18   C2   C3    125.42  3.000
 43F  O18   C2   C1    116.02  3.000
 43F  C3    C2   C1    118.56  3.000
 43F  H3    C3   C4    118.96  3.000
 43F  H3    C3   C2    120.46  3.000
 43F  C4    C3   C2    120.57  3.000
 43F  C14   C4   C5    120.39  3.000
 43F  C14   C4   C3    119.60  3.000
 43F  C5    C4   C3    120.01  3.000
 43F  H5    C5   C6    119.73  3.000
 43F  H5    C5   C4    120.36  3.000
 43F  C6    C5   C4    119.91  3.000
 43F  H6    C6   C5    120.59  3.000
 43F  H6    C6   C1    119.49  3.000
 43F  C5    C6   C1    119.92  3.000
 43F  C8    O7   C1    119.13  3.000
 43F  C13   C8   C9    118.84  3.000
 43F  C13   C8   O7    124.35  3.000
 43F  C9    C8   O7    116.80  3.000
 43F  CL3   C9   C10   119.67  3.000
 43F  CL3   C9   C8    119.14  3.000
 43F  C10   C9   C8    121.19  3.000
 43F  H10   C10  C11   121.01  3.000
 43F  H10   C10  C9    120.04  3.000
 43F  C11   C10  C9    118.95  3.000
 43F  CL2   C11  C12   119.87  3.000
 43F  CL2   C11  C10   119.30  3.000
 43F  C12   C11  C10   120.83  3.000
 43F  H12   C12  C13   119.57  3.000
 43F  H12   C12  C11   120.76  3.000
 43F  C13   C12  C11   119.67  3.000
 43F  H13   C13  C12   118.84  3.000
 43F  H13   C13  C8    120.63  3.000
 43F  C12   C13  C8    120.52  3.000
 43F  H142  C14  H141  109.12  3.000
 43F  H142  C14  CL1   106.28  3.000
 43F  H141  C14  CL1   106.54  3.000
 43F  H142  C14  C4    112.27  3.000
 43F  H141  C14  C4    111.80  3.000
 43F  CL1   C14  C4    110.53  3.000
 43F  CAA   O18  C2    118.53  3.000
 43F  HAA3  CAA  HAA2  108.98  3.000
 43F  HAA3  CAA  HAA1  108.94  3.000
 43F  HAA2  CAA  HAA1  108.87  3.000
 43F  HAA3  CAA  O18   111.81  3.000
 43F  HAA2  CAA  O18   111.81  3.000
 43F  HAA1  CAA  O18   106.32  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
 43F  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 43F  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 43F  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 43F  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 43F  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 43F  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 43F  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 43F  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 43F  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 43F  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 43F  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 43F  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 43F  CONST_13  C14   C4   C3   C2    180.00   0.0  0
 43F  CONST_14  O7    C1   C2   C3    180.00   0.0  0
 43F  CONST_15  O18   C2   C3   C4    180.00   0.0  0
 43F  CONST_16  O7    C1   C6   C5    180.00   0.0  0
 43F  CONST_17  O18   C2   C1   C6    180.00   0.0  0
 43F  CONST_18  C14   C4   C5   C6    180.00   0.0  0
 43F  CONST_19  C10   C9   C8   O7    180.00   0.0  0
 43F  CONST_20  C12   C13  C8   O7    180.00   0.0  0
 43F  CONST_21  CL2   C11  C10  C9    180.00   0.0  0
 43F  CONST_22  CL3   C9   C10  C11   180.00   0.0  0
 43F  CONST_23  CL3   C9   C8   C13   180.00   0.0  0
 43F  CONST_24  CL2   C11  C12  C13   180.00   0.0  0
 43F  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 43F  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 43F  CONST_27  H6    C6   C1   C2    180.00   0.0  0
 43F  CONST_28  H10   C10  C9   C8    180.00   0.0  0
 43F  CONST_29  H12   C12  C13  C8    180.00   0.0  0
 43F  CONST_30  H13   C13  C8   C9    180.00   0.0  0
 43F  Var_01    C9    C8   O7   C1   -170.49  30.0  2
 43F  Var_02    CL1   C14  C4   C3     77.73  30.0  2
 43F  Var_03    HAA1  CAA  O18  C2   -179.82  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
 43F  plan-1  C1   0.020
 43F  plan-1  C2   0.020
 43F  plan-1  C3   0.020
 43F  plan-1  C4   0.020
 43F  plan-1  C5   0.020
 43F  plan-1  C6   0.020
 43F  plan-1  O7   0.020
 43F  plan-1  C14  0.020
 43F  plan-1  O18  0.020
 43F  plan-1  H6   0.020
 43F  plan-1  H3   0.020
 43F  plan-1  H5   0.020
 43F  plan-2  O7   0.020
 43F  plan-2  C8   0.020
 43F  plan-2  C9   0.020
 43F  plan-2  C10  0.020
 43F  plan-2  C11  0.020
 43F  plan-2  C12  0.020
 43F  plan-2  C13  0.020
 43F  plan-2  CL2  0.020
 43F  plan-2  CL3  0.020
 43F  plan-2  H13  0.020
 43F  plan-2  H10  0.020
 43F  plan-2  H12  0.020

