# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 13:05:38 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  33  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 GRAND
;

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  OC    -1  -0.594  -5.8216  -1.6937  -0.2011
 AU6  CAO  C  C      0   0.401  -4.5922  -1.6137  -0.3856
 AU6  OAD  O  O      0  -0.592  -3.8331  -2.5275  -0.7610
 AU6  CAT  C  CR6    0  -0.098  -3.9506  -0.2537  -0.1239
 AU6  CAL  C  CR16   0  -0.341  -2.5826  -0.0832  -0.3131
 AU6  CAG  C  CR16   0  -0.311  -4.7240   0.8277   0.2893
 AU6  CAE  C  CR16   0  -0.238  -4.1313   2.0621   0.5093
 AU6  CAF  C  CR16   0  -0.337  -2.7657   2.2261   0.3371
 AU6  CAS  C  CR6    0   0.377  -1.9807   1.1502  -0.0755
 AU6  NAN  N  NH1    0  -0.785  -0.6130   1.3797  -0.2856
 AU6  CAP  C  C      0   0.712   0.3968   0.5070   0.0216
 AU6  OAC  O  O      0  -0.497   0.2114  -0.6084   0.4737
 AU6  NAM  N  NH1    0  -0.785   1.6356   1.0295  -0.2382
 AU6  CAR  C  C      0   0.351   2.8696   0.3934  -0.0703
 AU6  CAJ  C  C1     0  -0.330   3.9323   0.8308  -0.8626
 AU6  CAH  C  C1     0  -0.288   5.1935   0.2751  -0.7292
 AU6  CAQ  C  C      0   0.081   5.4442  -0.7404   0.1906
 AU6  CAA  C  CH3    0  -0.721   6.8161  -1.3278   0.3524
 AU6  CAI  C  C1     0  -0.294   4.3767  -1.1672   0.9741
 AU6  CAK  C  C1     0  -0.290   3.1081  -0.6147   0.8630
 AU6  H2   H  HCR6   0   0.253  -1.9997  -0.9222  -0.6614
 AU6  H3   H  HCR6   0   0.242  -5.7885   0.7020   0.4315
 AU6  H4   H  HCR6   0   0.251  -4.7307   2.9065   0.8254
 AU6  H5   H  HCR6   0   0.263  -2.3061   3.1896   0.5247
 AU6  H6   H  HNH1   0   0.406  -0.3614   2.3399  -0.4639
 AU6  H7   H  HNH1   0   0.409   1.6726   1.8958  -0.7537
 AU6  H8   H  H      0   0.264   3.7697   1.6124  -1.5960
 AU6  H9   H  H      0   0.248   5.9938   0.6376  -1.3638
 AU6  H10  H  HCH3   0   0.245   7.4112  -0.7507   1.0636
 AU6  H11  H  HCH3   0   0.241   6.7707  -2.3508   0.7251
 AU6  H12  H  HCH3   0   0.241   7.3625  -1.3377  -0.5906
 AU6  H13  H  H      0   0.247   4.5317  -1.9542   1.7031
 AU6  H14  H  H      0   0.267   2.3213  -0.9732   1.5071

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  deloc     1.246  0.020  1.246
 AU6  CAG  CAE  aromatic  1.387  0.020  1.387
 AU6  CAG  CAT  aromatic  1.392  0.020  1.392
 AU6  CAO  OAB  deloc     1.246  0.020  1.246
 AU6  CAO  CAT  single    1.526  0.020  1.526
 AU6  CAE  CAF  aromatic  1.386  0.020  1.386
 AU6  CAT  CAL  aromatic  1.392  0.020  1.392
 AU6  CAF  CAS  aromatic  1.394  0.020  1.394
 AU6  CAL  CAS  aromatic  1.393  0.020  1.393
 AU6  CAS  NAN  single    1.403  0.020  1.403
 AU6  NAN  CAP  single    1.370  0.020  1.370
 AU6  OAC  CAP  double    1.218  0.020  1.218
 AU6  CAP  NAM  single    1.369  0.020  1.369
 AU6  NAM  CAR  single    1.398  0.020  1.398
 AU6  CAK  CAR  aromatic  1.394  0.020  1.394
 AU6  CAK  CAI  aromatic  1.388  0.020  1.388
 AU6  CAR  CAJ  aromatic  1.396  0.020  1.396
 AU6  CAI  CAQ  aromatic  1.391  0.020  1.391
 AU6  CAJ  CAH  aromatic  1.385  0.020  1.385
 AU6  CAQ  CAH  aromatic  1.393  0.020  1.393
 AU6  CAQ  CAA  single    1.501  0.020  1.501
 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  CAT  CAO  OAD  116.68  3.000
 AU6  CAT  CAO  OAB  116.53  3.000
 AU6  OAD  CAO  OAB  126.79  3.000
 AU6  CAG  CAT  CAL  119.43  3.000
 AU6  CAL  CAT  CAO  119.94  3.000
 AU6  CAG  CAT  CAO  120.63  3.000
 AU6  H2   CAL  CAS  120.66  3.000
 AU6  H2   CAL  CAT  118.66  3.000
 AU6  CAS  CAL  CAT  120.67  3.000
 AU6  H3   CAG  CAE  120.22  3.000
 AU6  H3   CAG  CAT  119.71  3.000
 AU6  CAE  CAG  CAT  120.07  3.000
 AU6  H4   CAE  CAF  119.30  3.000
 AU6  H4   CAE  CAG  120.26  3.000
 AU6  CAF  CAE  CAG  120.44  3.000
 AU6  H5   CAF  CAS  119.89  3.000
 AU6  H5   CAF  CAE  120.09  3.000
 AU6  CAS  CAF  CAE  120.01  3.000
 AU6  NAN  CAS  CAF  117.85  3.000
 AU6  NAN  CAS  CAL  122.73  3.000
 AU6  CAF  CAS  CAL  119.37  3.000
 AU6  H6   NAN  CAP  117.54  3.000
 AU6  H6   NAN  CAS  115.19  3.000
 AU6  CAP  NAN  CAS  125.53  3.000
 AU6  NAM  CAP  OAC  123.89  3.000
 AU6  NAM  CAP  NAN  112.42  3.000
 AU6  OAC  CAP  NAN  123.69  3.000
 AU6  H7   NAM  CAR  114.81  3.000
 AU6  H7   NAM  CAP  117.25  3.000
 AU6  CAR  NAM  CAP  127.01  3.000
 AU6  CAK  CAR  CAJ  118.44  3.000
 AU6  CAJ  CAR  NAM  117.46  3.000
 AU6  CAK  CAR  NAM  124.07  3.000
 AU6  H8   CAJ  CAH  119.42  3.000
 AU6  H8   CAJ  CAR  119.72  3.000
 AU6  CAH  CAJ  CAR  120.86  3.000
 AU6  H9   CAH  CAQ  119.84  3.000
 AU6  H9   CAH  CAJ  118.81  3.000
 AU6  CAQ  CAH  CAJ  121.34  3.000
 AU6  CAI  CAQ  CAA  121.36  3.000
 AU6  CAA  CAQ  CAH  121.40  3.000
 AU6  CAI  CAQ  CAH  117.23  3.000
 AU6  H12  CAA  H11  107.95  3.000
 AU6  H12  CAA  H10  107.16  3.000
 AU6  H11  CAA  H10  107.22  3.000
 AU6  H12  CAA  CAQ  111.62  3.000
 AU6  H11  CAA  CAQ  111.48  3.000
 AU6  H10  CAA  CAQ  111.19  3.000
 AU6  H13  CAI  CAK  118.26  3.000
 AU6  H13  CAI  CAQ  119.46  3.000
 AU6  CAK  CAI  CAQ  122.27  3.000
 AU6  H14  CAK  CAI  119.13  3.000
 AU6  H14  CAK  CAR  121.02  3.000
 AU6  CAI  CAK  CAR  119.85  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_34  H7   NAM  CAR  CAJ    0.00   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  Var_01    CAG  CAT  CAO  OAB   -0.47  30.0  2
 AU6  Var_02    H10  CAA  CAQ  CAH   86.72  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

