# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:02:35 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1
#
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
 AU6  AU6  '3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid'  ligand  34  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AU6
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
 AU6  OAB  O  OH1   0  -0.594  -5.7968  -1.7227  -0.2146
 AU6  CAO  C  C     0   0.538  -4.4753  -1.6636  -0.2953
 AU6  OAD  O  O     0  -0.438  -3.7857  -2.6272  -0.5295
 AU6  CAT  C  CR6   0  -0.072  -3.9394  -0.2955  -0.0713
 AU6  CAL  C  CR16  0  -0.319  -2.5612  -0.1254  -0.1779
 AU6  CAG  C  CR16  0  -0.286  -4.7703   0.7829   0.2194
 AU6  CAE  C  CR16  0  -0.232  -4.2043   2.0352   0.4015
 AU6  CAF  C  CR16  0  -0.327  -2.8350   2.2107   0.3077
 AU6  CAS  C  CR6   0   0.397  -1.9962   1.1317   0.0187
 AU6  NAN  N  NH1   0  -0.791  -0.6315   1.3923  -0.1043
 AU6  CAP  C  C     0   0.723   0.3938   0.5087   0.1192
 AU6  OAC  O  O     0  -0.494   0.2239  -0.6480   0.4578
 AU6  NAM  N  NH1   0  -0.785   1.6225   1.0753  -0.0760
 AU6  CAR  C  CR6   0   0.347   2.8600   0.4277   0.0242
 AU6  CAJ  C  CR16  0  -0.324   3.9022   0.8945  -0.7773
 AU6  CAH  C  CR16  0  -0.288   5.1618   0.3246  -0.7045
 AU6  CAQ  C  CR6   0   0.083   5.4286  -0.7348   0.1598
 AU6  CAA  C  CH3   0  -0.721   6.7981  -1.3425   0.2507
 AU6  CAI  C  CR16  0  -0.296   4.3811  -1.1884   0.9552
 AU6  CAK  C  CR16  0  -0.285   3.1154  -0.6205   0.9059
 AU6  H1   H  HOH1  0   0.488  -6.0954  -2.6312  -0.3701
 AU6  H2   H  HCR6  0   0.279  -1.9443  -0.9745  -0.4243
 AU6  H3   H  HCR6  0   0.267  -5.8408   0.6629   0.3034
 AU6  H4   H  HCR6  0   0.269  -4.8343   2.8852   0.6266
 AU6  H5   H  HCR6  0   0.279  -2.4088   3.1949   0.4634
 AU6  H6   H  HNH1  0   0.413  -0.3920   2.3641  -0.2292
 AU6  H7   H  HNH1  0   0.411   1.6518   1.9821  -0.5172
 AU6  H8   H  HCR6  0   0.265   3.7254   1.7104  -1.4688
 AU6  H9   H  HCR6  0   0.249   5.9470   0.7107  -1.3440
 AU6  H10  H  HCH3  0   0.245   7.4501  -0.7557   0.9013
 AU6  H11  H  HCH3  0   0.242   6.7579  -2.3523   0.6582
 AU6  H12  H  HCH3  0   0.242   7.2801  -1.3934  -0.7258
 AU6  H13  H  HCR6  0   0.248   4.5505  -2.0078   1.6441
 AU6  H14  H  HCR6  0   0.266   2.3447  -0.9992   1.5586

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
 AU6  OAD  CAO  double    1.208  0.020  1.208
 AU6  CAG  CAE  aromatic  1.386  0.020  1.386
 AU6  CAG  CAT  aromatic  1.392  0.020  1.392
 AU6  CAO  OAB  single    1.325  0.020  1.325
 AU6  CAO  CAT  single    1.486  0.020  1.486
 AU6  CAE  CAF  aromatic  1.384  0.020  1.384
 AU6  CAT  CAL  aromatic  1.393  0.020  1.393
 AU6  CAF  CAS  aromatic  1.397  0.020  1.397
 AU6  CAL  CAS  aromatic  1.392  0.020  1.392
 AU6  CAS  NAN  single    1.395  0.020  1.395
 AU6  NAN  CAP  single    1.372  0.020  1.372
 AU6  OAC  CAP  double    1.217  0.020  1.217
 AU6  CAP  NAM  single    1.367  0.020  1.367
 AU6  NAM  CAR  single    1.400  0.020  1.400
 AU6  CAK  CAR  aromatic  1.393  0.020  1.393
 AU6  CAK  CAI  aromatic  1.388  0.020  1.388
 AU6  CAR  CAJ  aromatic  1.395  0.020  1.395
 AU6  CAI  CAQ  aromatic  1.391  0.020  1.391
 AU6  CAJ  CAH  aromatic  1.384  0.020  1.384
 AU6  CAQ  CAH  aromatic  1.393  0.020  1.393
 AU6  CAQ  CAA  single    1.501  0.020  1.501
 AU6  OAB  H1   single    0.850  0.020  0.980
 AU6  CAL  H2   single    0.930  0.020  1.080
 AU6  CAG  H3   single    0.930  0.020  1.080
 AU6  CAE  H4   single    0.930  0.020  1.080
 AU6  CAF  H5   single    0.930  0.020  1.080
 AU6  NAN  H6   single    0.860  0.020  1.020
 AU6  NAM  H7   single    0.860  0.020  1.020
 AU6  CAJ  H8   single    0.930  0.020  1.080
 AU6  CAH  H9   single    0.930  0.020  1.080
 AU6  CAA  H10  single    0.970  0.020  1.090
 AU6  CAA  H11  single    0.970  0.020  1.090
 AU6  CAA  H12  single    0.970  0.020  1.090
 AU6  CAI  H13  single    0.930  0.020  1.080
 AU6  CAK  H14  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
 AU6  H1   OAB  CAO  109.84  3.000
 AU6  CAT  CAO  OAD  123.90  3.000
 AU6  CAT  CAO  OAB  113.04  3.000
 AU6  OAD  CAO  OAB  123.06  3.000
 AU6  CAG  CAT  CAL  120.80  3.000
 AU6  CAL  CAT  CAO  117.24  3.000
 AU6  CAG  CAT  CAO  121.96  3.000
 AU6  H2   CAL  CAS  120.75  3.000
 AU6  H2   CAL  CAT  119.18  3.000
 AU6  CAS  CAL  CAT  120.07  3.000
 AU6  H3   CAG  CAE  119.65  3.000
 AU6  H3   CAG  CAT  121.44  3.000
 AU6  CAE  CAG  CAT  118.91  3.000
 AU6  H4   CAE  CAF  119.39  3.000
 AU6  H4   CAE  CAG  119.96  3.000
 AU6  CAF  CAE  CAG  120.65  3.000
 AU6  H5   CAF  CAS  119.67  3.000
 AU6  H5   CAF  CAE  119.65  3.000
 AU6  CAS  CAF  CAE  120.68  3.000
 AU6  NAN  CAS  CAF  117.48  3.000
 AU6  NAN  CAS  CAL  123.59  3.000
 AU6  CAF  CAS  CAL  118.88  3.000
 AU6  H6   NAN  CAP  117.60  3.000
 AU6  H6   NAN  CAS  115.04  3.000
 AU6  CAP  NAN  CAS  126.63  3.000
 AU6  NAM  CAP  OAC  123.99  3.000
 AU6  NAM  CAP  NAN  112.43  3.000
 AU6  OAC  CAP  NAN  123.58  3.000
 AU6  H7   NAM  CAR  114.92  3.000
 AU6  H7   NAM  CAP  117.46  3.000
 AU6  CAR  NAM  CAP  126.33  3.000
 AU6  CAK  CAR  CAJ  118.58  3.000
 AU6  CAJ  CAR  NAM  117.67  3.000
 AU6  CAK  CAR  NAM  123.72  3.000
 AU6  H8   CAJ  CAH  119.46  3.000
 AU6  H8   CAJ  CAR  119.76  3.000
 AU6  CAH  CAJ  CAR  120.78  3.000
 AU6  H9   CAH  CAQ  119.89  3.000
 AU6  H9   CAH  CAJ  118.79  3.000
 AU6  CAQ  CAH  CAJ  121.32  3.000
 AU6  CAI  CAQ  CAA  121.35  3.000
 AU6  CAA  CAQ  CAH  121.34  3.000
 AU6  CAI  CAQ  CAH  117.29  3.000
 AU6  H12  CAA  H11  107.94  3.000
 AU6  H12  CAA  H10  107.14  3.000
 AU6  H11  CAA  H10  107.29  3.000
 AU6  H12  CAA  CAQ  111.60  3.000
 AU6  H11  CAA  CAQ  111.36  3.000
 AU6  H10  CAA  CAQ  111.30  3.000
 AU6  H13  CAI  CAK  118.32  3.000
 AU6  H13  CAI  CAQ  119.48  3.000
 AU6  CAK  CAI  CAQ  122.20  3.000
 AU6  H14  CAK  CAI  119.10  3.000
 AU6  H14  CAK  CAR  121.08  3.000
 AU6  CAI  CAK  CAR  119.83  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
 AU6  CONST_01  CAF  CAE  CAG  CAT    0.00   0.0  0
 AU6  CONST_02  CAF  CAS  CAL  CAT    0.00   0.0  0
 AU6  CONST_03  CAE  CAG  CAT  CAL    0.00   0.0  0
 AU6  CONST_04  CAE  CAF  CAS  CAL    0.00   0.0  0
 AU6  CONST_05  CAS  CAF  CAE  CAG    0.00   0.0  0
 AU6  CONST_06  CAS  CAL  CAT  CAG    0.00   0.0  0
 AU6  CONST_07  CAQ  CAI  CAK  CAR    0.00   0.0  0
 AU6  CONST_08  CAQ  CAH  CAJ  CAR    0.00   0.0  0
 AU6  CONST_09  CAI  CAK  CAR  CAJ    0.00   0.0  0
 AU6  CONST_10  CAI  CAQ  CAH  CAJ    0.00   0.0  0
 AU6  CONST_11  CAK  CAR  CAJ  CAH    0.00   0.0  0
 AU6  CONST_12  CAK  CAI  CAQ  CAH    0.00   0.0  0
 AU6  CONST_13  CAE  CAG  CAT  CAO  180.00   0.0  0
 AU6  CONST_14  CAS  CAL  CAT  CAO  180.00   0.0  0
 AU6  CONST_15  NAN  CAS  CAL  CAT  180.00   0.0  0
 AU6  CONST_16  NAN  CAS  CAF  CAE  180.00   0.0  0
 AU6  CONST_17  CAI  CAK  CAR  NAM  180.00   0.0  0
 AU6  CONST_18  CAH  CAJ  CAR  NAM  180.00   0.0  0
 AU6  CONST_19  CAA  CAQ  CAH  CAJ  180.00   0.0  0
 AU6  CONST_20  CAK  CAI  CAQ  CAA  180.00   0.0  0
 AU6  CONST_21  H4   CAE  CAG  CAT  180.00   0.0  0
 AU6  CONST_22  H3   CAG  CAT  CAL  180.00   0.0  0
 AU6  CONST_23  H5   CAF  CAS  CAL  180.00   0.0  0
 AU6  CONST_24  H2   CAL  CAT  CAG  180.00   0.0  0
 AU6  CONST_25  H13  CAI  CAK  CAR  180.00   0.0  0
 AU6  CONST_26  H9   CAH  CAJ  CAR  180.00   0.0  0
 AU6  CONST_27  H14  CAK  CAR  CAJ  180.00   0.0  0
 AU6  CONST_28  H8   CAJ  CAH  CAQ  180.00   0.0  0
 AU6  CONST_35  OAC  CAP  NAN  CAS    0.00   0.0  0
 AU6  CONST_36  CAR  NAM  CAP  OAC    0.00   0.0  0
 AU6  CONST_37  NAM  CAP  NAN  CAS  180.00   0.0  0
 AU6  CONST_38  CAR  NAM  CAP  NAN  180.00   0.0  0
 AU6  CONST_39  H1   OAB  CAO  CAT  180.00   0.0  0
 AU6  Var_01    CAG  CAT  CAO  OAB    1.28  30.0  2
 AU6  Var_02    H10  CAA  CAQ  CAH   81.79  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
 AU6  plan-1  CAO  0.020
 AU6  plan-1  CAT  0.020
 AU6  plan-1  CAL  0.020
 AU6  plan-1  CAG  0.020
 AU6  plan-1  CAE  0.020
 AU6  plan-1  CAF  0.020
 AU6  plan-1  CAS  0.020
 AU6  plan-1  NAN  0.020
 AU6  plan-1  H2   0.020
 AU6  plan-1  H3   0.020
 AU6  plan-1  H4   0.020
 AU6  plan-1  H5   0.020
 AU6  plan-2  NAM  0.020
 AU6  plan-2  CAR  0.020
 AU6  plan-2  CAJ  0.020
 AU6  plan-2  CAH  0.020
 AU6  plan-2  CAQ  0.020
 AU6  plan-2  CAA  0.020
 AU6  plan-2  CAI  0.020
 AU6  plan-2  CAK  0.020
 AU6  plan-2  H8   0.020
 AU6  plan-2  H9   0.020
 AU6  plan-2  H13  0.020
 AU6  plan-2  H14  0.020
 AU6  plan-3  CAS  0.020
 AU6  plan-3  NAN  0.020
 AU6  plan-3  CAP  0.020
 AU6  plan-3  OAC  0.020
 AU6  plan-3  NAM  0.020
 AU6  plan-3  CAR  0.020
 AU6  plan-3  H6   0.020
 AU6  plan-3  H7   0.020
 AU6  plan-4  OAB  0.020
 AU6  plan-4  CAO  0.020
 AU6  plan-4  OAD  0.020
 AU6  plan-4  CAT  0.020
 AU6  plan-4  H1   0.020

