# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:58:04 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2
#
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
 OM4  OM4  1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene  ligand  26  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OM4
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
 OM4  C1   C   CR6   0   0.058  24.5821  -2.7749  6.1358
 OM4  C2   C   CR16  0  -0.258  23.8447  -2.0273  7.0556
 OM4  C3   C   CR6   0  -0.137  22.9218  -2.6386  7.8784
 OM4  C4   C   CR6   0   0.450  22.6923  -4.0181  7.8227
 OM4  C5   C   CR16  0  -0.378  23.4267  -4.7624  6.9031
 OM4  C6   C   CR16  0  -0.288  24.3543  -4.1465  6.0772
 OM4  C7   C   CH3   0  -0.440  21.5333  -5.9118  8.6429
 OM4  CL1  CL  CL    0  -0.107  22.0302  -1.6917  9.0174
 OM4  O1   O   O2    0  -0.451  21.7795  -4.5164  8.6607
 OM4  CL2  CL  CL    0  -0.096  29.1324  -3.0185  3.6997
 OM4  CL4  CL  CL    0  -0.095  28.5859  -0.1472  2.5309
 OM4  C1'  C   CR6   0   0.102  25.5680  -2.1222  5.2555
 OM4  C2'  C   CR16  0  -0.277  26.7518  -2.7751  4.9190
 OM4  C3'  C   CR6   0   0.023  27.6792  -2.1762  4.0825
 OM4  C4'  C   CR6   0  -0.020  27.4430  -0.9058  3.5706
 OM4  C5'  C   CR16  0  -0.200  26.2706  -0.2442  3.9042
 OM4  C6'  C   CR16  0  -0.313  25.3439  -0.8468  4.7358
 OM4  H1   H   HCR6  0   0.279  24.0055  -0.9612  7.1500
 OM4  H2   H   HCR6  0   0.294  23.2763  -5.8293  6.8106
 OM4  H3   H   HCR6  0   0.268  24.8883  -4.7577  5.3611
 OM4  H4   H   HCH3  0   0.266  20.7685  -6.0957  9.3925
 OM4  H5   H   HCH3  0   0.236  21.1637  -6.2461  7.6711
 OM4  H6   H   HCH3  0   0.236  22.4275  -6.4836  8.9016
 OM4  H7   H   HCR6  0   0.285  26.9700  -3.7536  5.3253
 OM4  H8   H   HCR6  0   0.291  26.0781   0.7412  3.5029
 OM4  H9   H   HCR6  0   0.272  24.4266  -0.3191  4.9613

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
 OM4  CL4  C4'  single    1.721  0.020  1.721
 OM4  CL2  C3'  single    1.723  0.020  1.723
 OM4  C4'  C3'  aromatic  1.390  0.020  1.390
 OM4  C4'  C5'  aromatic  1.387  0.020  1.387
 OM4  C3'  C2'  aromatic  1.385  0.020  1.385
 OM4  C5'  C6'  aromatic  1.383  0.020  1.383
 OM4  C2'  C1'  aromatic  1.393  0.020  1.393
 OM4  C6'  C1'  aromatic  1.395  0.020  1.395
 OM4  C1'  C1   single    1.474  0.020  1.474
 OM4  C1   C6   aromatic  1.392  0.020  1.392
 OM4  C1   C2   aromatic  1.396  0.020  1.396
 OM4  C6   C5   aromatic  1.386  0.020  1.386
 OM4  C2   C3   aromatic  1.379  0.020  1.379
 OM4  C5   C4   aromatic  1.393  0.020  1.393
 OM4  C3   C4   aromatic  1.400  0.020  1.400
 OM4  C3   CL1  single    1.729  0.020  1.729
 OM4  C4   O1   single    1.336  0.020  1.336
 OM4  O1   C7   single    1.417  0.020  1.417
 OM4  C2   H1   single    0.930  0.020  1.080
 OM4  C5   H2   single    0.930  0.020  1.080
 OM4  C6   H3   single    0.930  0.020  1.080
 OM4  C7   H4   single    0.970  0.020  1.090
 OM4  C7   H5   single    0.970  0.020  1.090
 OM4  C7   H6   single    0.970  0.020  1.090
 OM4  C2'  H7   single    0.930  0.020  1.080
 OM4  C5'  H8   single    0.930  0.020  1.080
 OM4  C6'  H9   single    0.930  0.020  1.080

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
 OM4  C1'  C1   C6   121.38  3.000
 OM4  C6   C1   C2   117.98  3.000
 OM4  C1'  C1   C2   120.64  3.000
 OM4  H1   C2   C3   118.94  3.000
 OM4  H1   C2   C1   120.44  3.000
 OM4  C3   C2   C1   120.61  3.000
 OM4  CL1  C3   C4   118.78  3.000
 OM4  CL1  C3   C2   119.69  3.000
 OM4  C4   C3   C2   121.52  3.000
 OM4  O1   C4   C5   125.13  3.000
 OM4  O1   C4   C3   117.05  3.000
 OM4  C5   C4   C3   117.82  3.000
 OM4  H2   C5   C6   118.71  3.000
 OM4  H2   C5   C4   120.69  3.000
 OM4  C6   C5   C4   120.59  3.000
 OM4  H3   C6   C5   118.25  3.000
 OM4  H3   C6   C1   120.24  3.000
 OM4  C5   C6   C1   121.49  3.000
 OM4  H6   C7   H5   109.12  3.000
 OM4  H6   C7   H4   108.92  3.000
 OM4  H5   C7   H4   108.89  3.000
 OM4  H6   C7   O1   111.73  3.000
 OM4  H5   C7   O1   111.80  3.000
 OM4  H4   C7   O1   106.28  3.000
 OM4  C7   O1   C4   118.57  3.000
 OM4  C6'  C1'  C2'  118.35  3.000
 OM4  C6'  C1'  C1   121.31  3.000
 OM4  C2'  C1'  C1   120.33  3.000
 OM4  H7   C2'  C3'  118.87  3.000
 OM4  H7   C2'  C1'  120.31  3.000
 OM4  C3'  C2'  C1'  120.81  3.000
 OM4  C4'  C3'  C2'  120.25  3.000
 OM4  C2'  C3'  CL2  119.18  3.000
 OM4  C4'  C3'  CL2  120.56  3.000
 OM4  C5'  C4'  C3'  119.41  3.000
 OM4  C5'  C4'  CL4  119.76  3.000
 OM4  C3'  C4'  CL4  120.83  3.000
 OM4  H8   C5'  C6'  120.06  3.000
 OM4  H8   C5'  C4'  119.73  3.000
 OM4  C6'  C5'  C4'  120.21  3.000
 OM4  H9   C6'  C5'  118.73  3.000
 OM4  H9   C6'  C1'  120.29  3.000
 OM4  C5'  C6'  C1'  120.96  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
 OM4  CONST_01  C3'  C2'  C1'  C1   180.00   0.0  0
 OM4  CONST_02  C5'  C6'  C1'  C1   180.00   0.0  0
 OM4  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 OM4  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 OM4  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 OM4  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 OM4  CONST_09  C1'  C1   C2   C3   180.00   0.0  0
 OM4  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 OM4  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 OM4  CONST_12  C1'  C1   C6   C5   180.00   0.0  0
 OM4  CONST_15  C4'  C3'  C2'  C1'    0.00   0.0  0
 OM4  CONST_16  C4'  C5'  C6'  C1'    0.00   0.0  0
 OM4  CONST_17  C5'  C4'  C3'  C2'    0.00   0.0  0
 OM4  CONST_18  C5'  C6'  C1'  C2'    0.00   0.0  0
 OM4  CONST_19  C6'  C5'  C4'  C3'    0.00   0.0  0
 OM4  CONST_20  C6'  C1'  C2'  C3'    0.00   0.0  0
 OM4  CONST_21  CL1  C3   C2   C1   180.00   0.0  0
 OM4  CONST_22  O1   C4   C3   C2   180.00   0.0  0
 OM4  CONST_23  CL1  C3   C4   C5   180.00   0.0  0
 OM4  CONST_24  O1   C4   C5   C6   180.00   0.0  0
 OM4  CONST_25  C5'  C4'  C3'  CL2  180.00   0.0  0
 OM4  CONST_26  C1'  C2'  C3'  CL2  180.00   0.0  0
 OM4  CONST_27  C2'  C3'  C4'  CL4  180.00   0.0  0
 OM4  CONST_28  C6'  C5'  C4'  CL4  180.00   0.0  0
 OM4  CONST_29  H7   C2'  C1'  C1     0.00   0.0  0
 OM4  CONST_30  H9   C6'  C1'  C1     0.00   0.0  0
 OM4  CONST_31  H2   C5   C6   C1   180.00   0.0  0
 OM4  CONST_32  H3   C6   C1   C2   180.00   0.0  0
 OM4  CONST_33  H1   C2   C3   C4   180.00   0.0  0
 OM4  CONST_34  H8   C5'  C6'  C1'  180.00   0.0  0
 OM4  Var_01    H4   C7   O1   C4   179.92  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
 OM4  plan-1  C1   0.020
 OM4  plan-1  C2   0.020
 OM4  plan-1  C3   0.020
 OM4  plan-1  C4   0.020
 OM4  plan-1  C5   0.020
 OM4  plan-1  C6   0.020
 OM4  plan-1  CL1  0.020
 OM4  plan-1  O1   0.020
 OM4  plan-1  C1'  0.020
 OM4  plan-1  H1   0.020
 OM4  plan-1  H2   0.020
 OM4  plan-1  H3   0.020
 OM4  plan-2  C1   0.020
 OM4  plan-2  CL2  0.020
 OM4  plan-2  CL4  0.020
 OM4  plan-2  C1'  0.020
 OM4  plan-2  C2'  0.020
 OM4  plan-2  C3'  0.020
 OM4  plan-2  C4'  0.020
 OM4  plan-2  C5'  0.020
 OM4  plan-2  C6'  0.020
 OM4  plan-2  H7   0.020
 OM4  plan-2  H8   0.020
 OM4  plan-2  H9   0.020

