# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:38:00 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)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
 68Q  68Q  '3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid'  ligand  30  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_68Q
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
 68Q  OAA  O   OC    -1  -0.593  -6.3664  -2.2151   0.0428
 68Q  CAO  C   C      0   0.401  -5.1936  -1.9252   0.3462
 68Q  OAC  O   O      0  -0.591  -4.3713  -2.6567   0.9298
 68Q  CAU  C   CR6    0  -0.100  -4.7166  -0.5269  -0.0358
 68Q  CAL  C   CR16   0  -0.334  -3.4188  -0.1284   0.2677
 68Q  CAH  C   CR16   0  -0.307  -5.5736   0.3690  -0.6702
 68Q  CAF  C   CR16   0  -0.240  -5.1352   1.6449  -0.9913
 68Q  CAG  C   CR16   0  -0.330  -3.8355   2.0337  -0.7040
 68Q  CAQ  C   CR6    0   0.372  -2.9689   1.1439  -0.0736
 68Q  NAM  N   NH1    0  -0.785  -1.6753   1.5892   0.2459
 68Q  CAP  C   C      0   0.730  -0.5361   0.8537   0.0844
 68Q  OAB  O   O      0  -0.492  -0.5213  -0.2881  -0.3373
 68Q  NAN  N   NH1    0  -0.793   0.5898   1.5452   0.4586
 68Q  CAR  C   CR6    0   0.392   1.9148   1.1392   0.3793
 68Q  CAK  C   CR16   0  -0.283   2.3416  -0.0602  -0.1908
 68Q  CAT  C   CR6    0   0.023   3.6956  -0.3595  -0.2292
 68Q  CL1  CL  CL     0  -0.097   4.1832  -1.8509  -0.9439
 68Q  CAS  C   CR6    0  -0.033   4.6445   0.5088   0.2905
 68Q  CL2  CL  CL     0  -0.105   6.3249   0.1302   0.2436
 68Q  CAJ  C   CR16   0  -0.205   4.2178   1.7011   0.8570
 68Q  CAI  C   CR16   0  -0.353   2.8749   2.0128   0.9010
 68Q  H2   H   HCR6   0   0.253  -2.7706  -0.8179   0.7880
 68Q  H3   H   HCR6   0   0.243  -6.5854   0.0689  -0.9060
 68Q  H4   H   HCR6   0   0.252  -5.8033   2.3439  -1.4783
 68Q  H5   H   HCR6   0   0.264  -3.4927   3.0264  -0.9706
 68Q  H6   H   HNH1   0   0.410  -1.5787   2.5832   0.3860
 68Q  H7   H   HNH1   0   0.418   0.4532   2.4496   0.8850
 68Q  H8   H   HCR6   0   0.307   1.6385  -0.7646  -0.6022
 68Q  H9   H   HCR6   0   0.291   4.9419   2.3921   1.2665
 68Q  H10  H   HCR6   0   0.286   2.5681   2.9505   1.3471

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
 68Q  CL2  CAS  single    1.723  0.020  1.723
 68Q  CL1  CAT  single    1.724  0.020  1.724
 68Q  CAS  CAT  aromatic  1.387  0.020  1.387
 68Q  CAS  CAJ  aromatic  1.387  0.020  1.387
 68Q  CAT  CAK  aromatic  1.387  0.020  1.387
 68Q  CAJ  CAI  aromatic  1.379  0.020  1.379
 68Q  CAK  CAR  aromatic  1.395  0.020  1.395
 68Q  CAI  CAR  aromatic  1.399  0.020  1.399
 68Q  CAR  NAN  single    1.388  0.020  1.388
 68Q  NAN  CAP  single    1.373  0.020  1.373
 68Q  CAP  OAB  double    1.217  0.020  1.217
 68Q  CAP  NAM  single    1.366  0.020  1.366
 68Q  NAM  CAQ  single    1.405  0.020  1.405
 68Q  CAQ  CAG  aromatic  1.393  0.020  1.393
 68Q  CAQ  CAL  aromatic  1.392  0.020  1.392
 68Q  CAG  CAF  aromatic  1.387  0.020  1.387
 68Q  CAL  CAU  aromatic  1.391  0.020  1.391
 68Q  OAC  CAO  deloc     1.246  0.020  1.246
 68Q  CAF  CAH  aromatic  1.387  0.020  1.387
 68Q  CAU  CAO  single    1.526  0.020  1.526
 68Q  CAU  CAH  aromatic  1.393  0.020  1.393
 68Q  CAO  OAA  deloc     1.246  0.020  1.246
 68Q  CAL  H2   single    0.930  0.020  1.080
 68Q  CAH  H3   single    0.930  0.020  1.080
 68Q  CAF  H4   single    0.930  0.020  1.080
 68Q  CAG  H5   single    0.930  0.020  1.080
 68Q  NAM  H6   single    0.860  0.020  1.020
 68Q  NAN  H7   single    0.860  0.020  1.020
 68Q  CAK  H8   single    0.930  0.020  1.080
 68Q  CAJ  H9   single    0.930  0.020  1.080
 68Q  CAI  H10  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
 68Q  CAU  CAO  OAC  116.68  3.000
 68Q  CAU  CAO  OAA  116.52  3.000
 68Q  OAC  CAO  OAA  126.80  3.000
 68Q  CAH  CAU  CAL  119.29  3.000
 68Q  CAH  CAU  CAO  120.74  3.000
 68Q  CAL  CAU  CAO  119.96  3.000
 68Q  H2   CAL  CAQ  120.51  3.000
 68Q  H2   CAL  CAU  118.83  3.000
 68Q  CAQ  CAL  CAU  120.65  3.000
 68Q  H3   CAH  CAF  120.04  3.000
 68Q  H3   CAH  CAU  119.78  3.000
 68Q  CAF  CAH  CAU  120.18  3.000
 68Q  H4   CAF  CAG  119.37  3.000
 68Q  H4   CAF  CAH  120.20  3.000
 68Q  CAG  CAF  CAH  120.42  3.000
 68Q  H5   CAG  CAQ  119.98  3.000
 68Q  H5   CAG  CAF  120.16  3.000
 68Q  CAQ  CAG  CAF  119.86  3.000
 68Q  NAM  CAQ  CAG  118.25  3.000
 68Q  CAG  CAQ  CAL  119.58  3.000
 68Q  NAM  CAQ  CAL  122.11  3.000
 68Q  H6   NAM  CAP  117.87  3.000
 68Q  H6   NAM  CAQ  115.61  3.000
 68Q  CAP  NAM  CAQ  124.78  3.000
 68Q  NAN  CAP  OAB  123.83  3.000
 68Q  OAB  CAP  NAM  123.80  3.000
 68Q  NAN  CAP  NAM  112.36  3.000
 68Q  H7   NAN  CAR  114.55  3.000
 68Q  H7   NAN  CAP  117.09  3.000
 68Q  CAR  NAN  CAP  128.30  3.000
 68Q  CAI  CAR  CAK  118.64  3.000
 68Q  CAI  CAR  NAN  116.82  3.000
 68Q  CAK  CAR  NAN  124.54  3.000
 68Q  H8   CAK  CAT  119.05  3.000
 68Q  H8   CAK  CAR  121.25  3.000
 68Q  CAT  CAK  CAR  119.70  3.000
 68Q  CAS  CAT  CL1  120.22  3.000
 68Q  CAS  CAT  CAK  121.48  3.000
 68Q  CL1  CAT  CAK  118.30  3.000
 68Q  CAJ  CAS  CL2  119.99  3.000
 68Q  CAJ  CAS  CAT  118.72  3.000
 68Q  CL2  CAS  CAT  121.28  3.000
 68Q  H9   CAJ  CAI  119.70  3.000
 68Q  H9   CAJ  CAS  119.86  3.000
 68Q  CAI  CAJ  CAS  120.44  3.000
 68Q  H10  CAI  CAJ  118.99  3.000
 68Q  H10  CAI  CAR  120.00  3.000
 68Q  CAJ  CAI  CAR  121.01  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
 68Q  CONST_01  CAG  CAQ  CAL  CAU     0.00   0.0  0
 68Q  CONST_02  CAG  CAF  CAH  CAU     0.00   0.0  0
 68Q  CONST_03  CAF  CAG  CAQ  CAL     0.00   0.0  0
 68Q  CONST_04  CAF  CAH  CAU  CAL     0.00   0.0  0
 68Q  CONST_05  CAQ  CAG  CAF  CAH     0.00   0.0  0
 68Q  CONST_06  CAQ  CAL  CAU  CAH     0.00   0.0  0
 68Q  CONST_07  CAS  CAT  CAK  CAR     0.00   0.0  0
 68Q  CONST_08  CAS  CAJ  CAI  CAR     0.00   0.0  0
 68Q  CONST_09  CAJ  CAS  CAT  CAK     0.00   0.0  0
 68Q  CONST_10  CAJ  CAI  CAR  CAK     0.00   0.0  0
 68Q  CONST_11  CAI  CAJ  CAS  CAT     0.00   0.0  0
 68Q  CONST_12  CAI  CAR  CAK  CAT     0.00   0.0  0
 68Q  CONST_13  CAQ  CAL  CAU  CAO   180.00   0.0  0
 68Q  CONST_14  CAF  CAH  CAU  CAO   180.00   0.0  0
 68Q  CONST_15  NAM  CAQ  CAL  CAU   180.00   0.0  0
 68Q  CONST_16  NAM  CAQ  CAG  CAF   180.00   0.0  0
 68Q  CONST_17  CAT  CAK  CAR  NAN   180.00   0.0  0
 68Q  CONST_18  CAJ  CAI  CAR  NAN   180.00   0.0  0
 68Q  CONST_19  CL1  CAT  CAK  CAR   180.00   0.0  0
 68Q  CONST_20  CL2  CAS  CAT  CAK   180.00   0.0  0
 68Q  CONST_21  CAJ  CAS  CAT  CL1   180.00   0.0  0
 68Q  CONST_22  CAI  CAJ  CAS  CL2   180.00   0.0  0
 68Q  CONST_23  H4   CAF  CAH  CAU   180.00   0.0  0
 68Q  CONST_24  H5   CAG  CAQ  CAL   180.00   0.0  0
 68Q  CONST_25  H3   CAH  CAU  CAL   180.00   0.0  0
 68Q  CONST_26  H2   CAL  CAU  CAH   180.00   0.0  0
 68Q  CONST_27  H9   CAJ  CAI  CAR   180.00   0.0  0
 68Q  CONST_28  H10  CAI  CAR  CAK   180.00   0.0  0
 68Q  CONST_29  H8   CAK  CAT  CAS   180.00   0.0  0
 68Q  CONST_32  CAK  CAR  NAN  CAP     0.00   0.0  0
 68Q  CONST_33  CAI  CAR  NAN  CAP   180.00   0.0  0
 68Q  CONST_35  H7   NAN  CAR  CAK   180.00   0.0  0
 68Q  CONST_36  OAB  CAP  NAM  CAQ     0.00   0.0  0
 68Q  CONST_37  CAR  NAN  CAP  OAB     0.00   0.0  0
 68Q  CONST_38  NAN  CAP  NAM  CAQ   180.00   0.0  0
 68Q  CONST_39  CAR  NAN  CAP  NAM   180.00   0.0  0
 68Q  Var_01    CAL  CAU  CAO  OAA  -179.94  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
 68Q  plan-1  CAO  0.020
 68Q  plan-1  CAU  0.020
 68Q  plan-1  CAL  0.020
 68Q  plan-1  CAH  0.020
 68Q  plan-1  CAF  0.020
 68Q  plan-1  CAG  0.020
 68Q  plan-1  CAQ  0.020
 68Q  plan-1  NAM  0.020
 68Q  plan-1  H2   0.020
 68Q  plan-1  H3   0.020
 68Q  plan-1  H4   0.020
 68Q  plan-1  H5   0.020
 68Q  plan-2  NAN  0.020
 68Q  plan-2  CAR  0.020
 68Q  plan-2  CAK  0.020
 68Q  plan-2  CAT  0.020
 68Q  plan-2  CL1  0.020
 68Q  plan-2  CAS  0.020
 68Q  plan-2  CL2  0.020
 68Q  plan-2  CAJ  0.020
 68Q  plan-2  CAI  0.020
 68Q  plan-2  H8   0.020
 68Q  plan-2  H9   0.020
 68Q  plan-2  H10  0.020
 68Q  plan-3  CAQ  0.020
 68Q  plan-3  NAM  0.020
 68Q  plan-3  CAP  0.020
 68Q  plan-3  OAB  0.020
 68Q  plan-3  NAN  0.020
 68Q  plan-3  CAR  0.020
 68Q  plan-3  H6   0.020
 68Q  plan-3  H7   0.020
 68Q  plan-4  OAA  0.020
 68Q  plan-4  CAO  0.020
 68Q  plan-4  OAC  0.020
 68Q  plan-4  CAU  0.020

