# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 23:03:10 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1Cl)c2cc(Cl)c(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
 OMF  OMF  1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene  ligand  26  18  .  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_OMF
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
 OMF  O1   O   O2    0  -0.450   4.8019  21.3645   1.1799
 OMF  C1   C   CR6   0   0.057   3.2046  24.3403  -1.2352
 OMF  C2   C   CR16  0  -0.255   2.4156  23.5925  -0.3600
 OMF  C3   C   CR6   0  -0.138   2.9798  22.6111   0.4276
 OMF  C4   C   CR6   0   0.453   4.3508  22.3319   0.3786
 OMF  C5   C   CR16  0  -0.379   5.1356  23.0785  -0.4967
 OMF  C6   C   CR16  0  -0.286   4.5672  24.0649  -1.2871
 OMF  C1'  C   CR6   0   0.095   2.6036  25.3870  -2.0802
 OMF  C2'  C   CR16  0  -0.272   1.3289  25.2244  -2.6166
 OMF  C3'  C   CR6   0   0.014   0.7713  26.2078  -3.4137
 OMF  C4'  C   CR6   0   0.021   1.4688  27.3772  -3.7040
 OMF  C5'  C   CR6   0   0.014   2.7429  27.5344  -3.1661
 OMF  C6'  C   CR16  0  -0.273   3.3033  26.5575  -2.3627
 OMF  C7   C   CH3   0  -0.441   6.1872  21.0650   1.1672
 OMF  H1   H   HCR6  0   0.282   1.3548  23.7886  -0.2713
 OMF  H2   H   HCR6  0   0.295   6.1973  22.8922  -0.5827
 OMF  H3   H   HCR6  0   0.270   5.2084  24.6065  -1.9705
 OMF  H4   H   HCR6  0   0.291   0.7679  24.3178  -2.4343
 OMF  H5   H   HCR6  0   0.291   4.2844  26.7269  -1.9407
 OMF  H6   H   HCH3  0   0.266   6.3310  20.2585   1.8806
 OMF  H7   H   HCH3  0   0.236   6.5205  20.7300   0.1826
 OMF  H8   H   HCH3  0   0.237   6.7887  21.9230   1.4758
 OMF  CL1  CL  CL    0  -0.105   1.9844  21.7048   1.5112
 OMF  CL2  CL  CL    0  -0.081  -0.8022  25.9631  -4.0638
 OMF  CL3  CL  CL    0  -0.082   3.6380  28.9687  -3.4850
 OMF  CL4  CL  CL    0  -0.062   0.7771  28.5884  -4.6947

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
 OMF  CL4  C4'  single    1.711  0.020  1.711
 OMF  CL3  C5'  single    1.721  0.020  1.721
 OMF  CL2  C3'  single    1.720  0.020  1.720
 OMF  C4'  C5'  aromatic  1.392  0.020  1.392
 OMF  C4'  C3'  aromatic  1.392  0.020  1.392
 OMF  C5'  C6'  aromatic  1.383  0.020  1.383
 OMF  C3'  C2'  aromatic  1.383  0.020  1.383
 OMF  C6'  C1'  aromatic  1.393  0.020  1.393
 OMF  C2'  C1'  aromatic  1.393  0.020  1.393
 OMF  C1'  C1   single    1.473  0.020  1.473
 OMF  C1   C6   aromatic  1.391  0.020  1.391
 OMF  C1   C2   aromatic  1.396  0.020  1.396
 OMF  C6   C5   aromatic  1.386  0.020  1.386
 OMF  C2   C3   aromatic  1.379  0.020  1.379
 OMF  C5   C4   aromatic  1.393  0.020  1.393
 OMF  C3   C4   aromatic  1.400  0.020  1.400
 OMF  C3   CL1  single    1.728  0.020  1.728
 OMF  C4   O1   single    1.335  0.020  1.335
 OMF  O1   C7   single    1.417  0.020  1.417
 OMF  C2   H1   single    0.930  0.020  1.080
 OMF  C5   H2   single    0.930  0.020  1.080
 OMF  C6   H3   single    0.930  0.020  1.080
 OMF  C2'  H4   single    0.930  0.020  1.080
 OMF  C6'  H5   single    0.930  0.020  1.080
 OMF  C7   H6   single    0.970  0.020  1.090
 OMF  C7   H7   single    0.970  0.020  1.090
 OMF  C7   H8   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
 OMF  C7   O1   C4   118.56  3.000
 OMF  C1'  C1   C6   121.25  3.000
 OMF  C6   C1   C2   118.10  3.000
 OMF  C1'  C1   C2   120.64  3.000
 OMF  H1   C2   C3   118.88  3.000
 OMF  H1   C2   C1   120.56  3.000
 OMF  C3   C2   C1   120.54  3.000
 OMF  C4   C3   C2   121.50  3.000
 OMF  C4   C3   CL1  118.78  3.000
 OMF  C2   C3   CL1  119.72  3.000
 OMF  C5   C4   C3   117.84  3.000
 OMF  C3   C4   O1   117.03  3.000
 OMF  C5   C4   O1   125.13  3.000
 OMF  H2   C5   C6   118.69  3.000
 OMF  H2   C5   C4   120.72  3.000
 OMF  C6   C5   C4   120.59  3.000
 OMF  H3   C6   C5   118.24  3.000
 OMF  H3   C6   C1   120.32  3.000
 OMF  C5   C6   C1   121.42  3.000
 OMF  C6'  C1'  C2'  118.68  3.000
 OMF  C2'  C1'  C1   120.76  3.000
 OMF  C6'  C1'  C1   120.56  3.000
 OMF  H4   C2'  C3'  118.95  3.000
 OMF  H4   C2'  C1'  120.51  3.000
 OMF  C3'  C2'  C1'  120.53  3.000
 OMF  C4'  C3'  C2'  121.02  3.000
 OMF  C2'  C3'  CL2  119.04  3.000
 OMF  C4'  C3'  CL2  119.94  3.000
 OMF  C5'  C4'  C3'  118.22  3.000
 OMF  C3'  C4'  CL4  120.85  3.000
 OMF  C5'  C4'  CL4  120.93  3.000
 OMF  C6'  C5'  C4'  121.03  3.000
 OMF  C6'  C5'  CL3  119.05  3.000
 OMF  C4'  C5'  CL3  119.91  3.000
 OMF  H5   C6'  C5'  118.92  3.000
 OMF  H5   C6'  C1'  120.55  3.000
 OMF  C5'  C6'  C1'  120.51  3.000
 OMF  H8   C7   H7   109.12  3.000
 OMF  H8   C7   H6   108.94  3.000
 OMF  H7   C7   H6   108.90  3.000
 OMF  H8   C7   O1   111.70  3.000
 OMF  H7   C7   O1   111.79  3.000
 OMF  H6   C7   O1   106.29  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
 OMF  CONST_01  C5'  C6'  C1'  C1    180.00   0.0  0
 OMF  CONST_02  C3'  C2'  C1'  C1    180.00   0.0  0
 OMF  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 OMF  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 OMF  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 OMF  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 OMF  CONST_09  C1'  C1   C2   C3    180.00   0.0  0
 OMF  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 OMF  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 OMF  CONST_12  C1'  C1   C6   C5    180.00   0.0  0
 OMF  CONST_15  C4'  C5'  C6'  C1'     0.00   0.0  0
 OMF  CONST_16  C4'  C3'  C2'  C1'     0.00   0.0  0
 OMF  CONST_17  C5'  C4'  C3'  C2'     0.00   0.0  0
 OMF  CONST_18  C5'  C6'  C1'  C2'     0.00   0.0  0
 OMF  CONST_19  C6'  C5'  C4'  C3'     0.00   0.0  0
 OMF  CONST_20  C6'  C1'  C2'  C3'     0.00   0.0  0
 OMF  CONST_21  C6   C5   C4   O1    180.00   0.0  0
 OMF  CONST_22  C2   C3   C4   O1    180.00   0.0  0
 OMF  CONST_23  CL1  C3   C2   C1    180.00   0.0  0
 OMF  CONST_24  C5   C4   C3   CL1   180.00   0.0  0
 OMF  CONST_25  C5'  C4'  C3'  CL2   180.00   0.0  0
 OMF  CONST_26  C1'  C2'  C3'  CL2   180.00   0.0  0
 OMF  CONST_27  C3'  C4'  C5'  CL3   180.00   0.0  0
 OMF  CONST_28  C1'  C6'  C5'  CL3   180.00   0.0  0
 OMF  CONST_29  C6'  C5'  C4'  CL4   180.00   0.0  0
 OMF  CONST_30  C2'  C3'  C4'  CL4   180.00   0.0  0
 OMF  CONST_31  H5   C6'  C1'  C1      0.00   0.0  0
 OMF  CONST_32  H4   C2'  C1'  C1      0.00   0.0  0
 OMF  CONST_33  H2   C5   C6   C1    180.00   0.0  0
 OMF  CONST_34  H3   C6   C1   C2    180.00   0.0  0
 OMF  CONST_35  H1   C2   C3   C4    180.00   0.0  0
 OMF  Var_01    H6   C7   O1   C4   -179.87  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
 OMF  plan-1  O1   0.020
 OMF  plan-1  C1   0.020
 OMF  plan-1  C2   0.020
 OMF  plan-1  C3   0.020
 OMF  plan-1  C4   0.020
 OMF  plan-1  C5   0.020
 OMF  plan-1  C6   0.020
 OMF  plan-1  C1'  0.020
 OMF  plan-1  H1   0.020
 OMF  plan-1  H2   0.020
 OMF  plan-1  H3   0.020
 OMF  plan-1  CL1  0.020
 OMF  plan-2  C1   0.020
 OMF  plan-2  C1'  0.020
 OMF  plan-2  C2'  0.020
 OMF  plan-2  C3'  0.020
 OMF  plan-2  C4'  0.020
 OMF  plan-2  C5'  0.020
 OMF  plan-2  C6'  0.020
 OMF  plan-2  H4   0.020
 OMF  plan-2  H5   0.020
 OMF  plan-2  CL2  0.020
 OMF  plan-2  CL3  0.020
 OMF  plan-2  CL4  0.020

