# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:02:37 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
#
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
 31D  31D  '4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid'  ligand  55  31  .  2021-08-04  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_31D
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
 31D  CAZ  C  CH3   0  -0.633  -4.5553   4.1408  -0.1191
 31D  CAY  C  CT    0  -0.175  -5.5282   2.9697   0.0724
 31D  CBA  C  CH3   0  -0.630  -6.1732   3.0606   1.4629
 31D  CBB  C  CH3   0  -0.667  -6.6320   3.0839  -0.9786
 31D  CAV  C  CR6   0   0.200  -4.7635   1.6572  -0.0372
 31D  CAW  C  CR16  0  -0.293  -3.7011   1.3976   0.8327
 31D  CAX  C  CR16  0  -0.286  -2.9807   0.2187   0.7698
 31D  CAU  C  CR16  0  -0.326  -5.0766   0.6727  -0.9719
 31D  CAT  C  CR16  0  -0.240  -4.3656  -0.5160  -1.0349
 31D  CAR  C  CR6   0  -0.068  -3.3011  -0.7581  -0.1738
 31D  CAQ  C  C     0   0.536  -2.5823  -2.0596  -0.2953
 31D  OAS  O  O     0  -0.457  -3.0913  -3.0134  -0.8571
 31D  NAP  N  NH1   0  -0.794  -1.3330  -2.0760   0.2447
 31D  CAD  C  CR6   0   0.381  -0.4324  -3.1374   0.2901
 31D  CAC  C  CR16  0  -0.298  -0.8511  -4.4694   0.2624
 31D  CAB  C  CR16  0  -0.243   0.0693  -5.5001   0.3465
 31D  CAA  C  CR16  0  -0.256   1.4256  -5.2357   0.4643
 31D  CAF  C  CR16  0  -0.296   1.8512  -3.9209   0.4873
 31D  CAE  C  CR6   0  -0.142   0.9489  -2.8612   0.3878
 31D  CAG  C  C     0   0.573   1.4506  -1.4592   0.4489
 31D  OAI  O  O     0  -0.475   0.7955  -0.5532   0.9473
 31D  NAH  N  NH1   0  -0.751   2.6801  -1.2676  -0.0927
 31D  CAJ  C  CR6   0   0.397   3.4511  -0.1076  -0.1188
 31D  CAK  C  CR16  0  -0.340   4.5439  -0.1060  -0.9917
 31D  CAL  C  CR16  0  -0.242   5.3810   0.9861  -1.0676
 31D  CAM  C  CR6   0  -0.096   5.1556   2.1101  -0.2739
 31D  CBC  C  C     0   0.530   6.0800   3.2583  -0.3920
 31D  OBE  O  OH1   0  -0.595   5.7710   4.2622   0.4182
 31D  OBD  O  O     0  -0.443   7.0230   3.2874  -1.1479
 31D  CAN  C  CR16  0  -0.250   4.0699   2.1031   0.5982
 31D  CAO  C  CR16  0  -0.292   3.2203   1.0129   0.6819
 31D  H1   H  HCH3  0   0.230  -3.7769   4.1620   0.6448
 31D  H2   H  HCH3  0   0.231  -4.0663   4.0931  -1.0939
 31D  H3   H  HCH3  0   0.230  -5.0951   5.0883  -0.0647
 31D  H4   H  HCH3  0   0.230  -6.7100   4.0062   1.5656
 31D  H5   H  HCH3  0   0.230  -6.8898   2.2519   1.6178
 31D  H6   H  HCH3  0   0.230  -5.4343   3.0116   2.2640
 31D  H7   H  HCH3  0   0.232  -6.2342   3.0563  -1.9947
 31D  H8   H  HCH3  0   0.232  -7.3728   2.2888  -0.8809
 31D  H9   H  HCH3  0   0.240  -7.1543   4.0340  -0.8583
 31D  H10  H  HCR6  0   0.255  -3.4273   2.1270   1.5845
 31D  H11  H  HCR6  0   0.253  -2.1856   0.0727   1.4905
 31D  H12  H  HCR6  0   0.258  -5.8879   0.8155  -1.6718
 31D  H13  H  HCR6  0   0.258  -4.6421  -1.2592  -1.7708
 31D  H14  H  HNH1  0   0.439  -0.9380  -1.1959   0.5505
 31D  H15  H  HCR6  0   0.283  -1.8996  -4.7071   0.1937
 31D  H16  H  HCR6  0   0.270  -0.2854  -6.5224   0.3338
 31D  H17  H  HCR6  0   0.268   2.1423  -6.0403   0.5493
 31D  H18  H  HCR6  0   0.274   2.9080  -3.7214   0.6123
 31D  H19  H  HNH1  0   0.430   3.0600  -2.0343  -0.6272
 31D  H20  H  HCR6  0   0.280   4.7367  -0.9702  -1.6160
 31D  H21  H  HCR6  0   0.271   6.2174   0.9626  -1.7526
 31D  H22  H  HOH1  0   0.487   6.4001   4.9888   0.2972
 31D  H23  H  HCR6  0   0.271   3.8672   2.9526   1.2357
 31D  H24  H  HCR6  0   0.288   2.3967   1.0466   1.3746

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
 31D  OAS  CAQ  double    1.218  0.020  1.218
 31D  CBB  CAY  single    1.528  0.020  1.528
 31D  CAZ  CAY  single    1.534  0.020  1.534
 31D  CAT  CAU  aromatic  1.387  0.020  1.387
 31D  CAT  CAR  aromatic  1.390  0.020  1.390
 31D  CAU  CAV  aromatic  1.393  0.020  1.393
 31D  CAQ  CAR  single    1.492  0.020  1.492
 31D  CAQ  NAP  single    1.361  0.020  1.361
 31D  CAR  CAX  aromatic  1.395  0.020  1.395
 31D  CAV  CAY  single    1.523  0.020  1.523
 31D  CAV  CAW  aromatic  1.397  0.020  1.397
 31D  CAY  CBA  single    1.535  0.020  1.535
 31D  CAX  CAW  aromatic  1.383  0.020  1.383
 31D  NAP  CAD  single    1.393  0.020  1.393
 31D  OBD  CBC  double    1.209  0.020  1.209
 31D  CAK  CAL  aromatic  1.378  0.020  1.378
 31D  CAK  CAJ  aromatic  1.399  0.020  1.399
 31D  NAH  CAJ  single    1.393  0.020  1.393
 31D  NAH  CAG  single    1.357  0.020  1.357
 31D  CAD  CAC  aromatic  1.396  0.020  1.396
 31D  CAD  CAE  aromatic  1.412  0.020  1.412
 31D  CAC  CAB  aromatic  1.384  0.020  1.384
 31D  CAL  CAM  aromatic  1.394  0.020  1.394
 31D  CAJ  CAO  aromatic  1.396  0.020  1.396
 31D  CAM  CBC  single    1.479  0.020  1.479
 31D  CAM  CAN  aromatic  1.393  0.020  1.393
 31D  CAO  CAN  aromatic  1.385  0.020  1.385
 31D  CBC  OBE  single    1.327  0.020  1.327
 31D  CAE  CAG  single    1.490  0.020  1.490
 31D  CAE  CAF  aromatic  1.395  0.020  1.395
 31D  CAG  OAI  double    1.224  0.020  1.224
 31D  CAB  CAA  aromatic  1.387  0.020  1.387
 31D  CAF  CAA  aromatic  1.382  0.020  1.382
 31D  CAZ  H1   single    0.970  0.020  1.090
 31D  CAZ  H2   single    0.970  0.020  1.090
 31D  CAZ  H3   single    0.970  0.020  1.090
 31D  CBA  H4   single    0.970  0.020  1.090
 31D  CBA  H5   single    0.970  0.020  1.090
 31D  CBA  H6   single    0.970  0.020  1.090
 31D  CBB  H7   single    0.970  0.020  1.090
 31D  CBB  H8   single    0.970  0.020  1.090
 31D  CBB  H9   single    0.970  0.020  1.090
 31D  CAW  H10  single    0.930  0.020  1.080
 31D  CAX  H11  single    0.930  0.020  1.080
 31D  CAU  H12  single    0.930  0.020  1.080
 31D  CAT  H13  single    0.930  0.020  1.080
 31D  NAP  H14  single    0.860  0.020  1.020
 31D  CAC  H15  single    0.930  0.020  1.080
 31D  CAB  H16  single    0.930  0.020  1.080
 31D  CAA  H17  single    0.930  0.020  1.080
 31D  CAF  H18  single    0.930  0.020  1.080
 31D  NAH  H19  single    0.860  0.020  1.020
 31D  CAK  H20  single    0.930  0.020  1.080
 31D  CAL  H21  single    0.930  0.020  1.080
 31D  OBE  H22  single    0.850  0.020  0.980
 31D  CAN  H23  single    0.930  0.020  1.080
 31D  CAO  H24  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
 31D  H3   CAZ  H2   107.69  3.000
 31D  H3   CAZ  H1   107.52  3.000
 31D  H2   CAZ  H1   107.85  3.000
 31D  H3   CAZ  CAY  110.04  3.000
 31D  H2   CAZ  CAY  111.23  3.000
 31D  H1   CAZ  CAY  112.33  3.000
 31D  CAV  CAY  CBB  112.18  3.000
 31D  CAV  CAY  CBA  109.09  3.000
 31D  CBB  CAY  CBA  108.36  3.000
 31D  CBA  CAY  CAZ  109.52  3.000
 31D  CAV  CAY  CAZ  109.29  3.000
 31D  CBB  CAY  CAZ  108.36  3.000
 31D  H6   CBA  H5   107.89  3.000
 31D  H6   CBA  H4   107.63  3.000
 31D  H5   CBA  H4   107.78  3.000
 31D  H6   CBA  CAY  112.20  3.000
 31D  H5   CBA  CAY  111.12  3.000
 31D  H4   CBA  CAY  110.05  3.000
 31D  H9   CBB  H8   107.44  3.000
 31D  H9   CBB  H7   107.41  3.000
 31D  H8   CBB  H7   108.20  3.000
 31D  H9   CBB  CAY  109.57  3.000
 31D  H8   CBB  CAY  111.98  3.000
 31D  H7   CBB  CAY  112.03  3.000
 31D  CAU  CAV  CAW  117.21  3.000
 31D  CAW  CAV  CAY  119.80  3.000
 31D  CAU  CAV  CAY  122.99  3.000
 31D  H10  CAW  CAX  118.30  3.000
 31D  H10  CAW  CAV  119.96  3.000
 31D  CAX  CAW  CAV  121.74  3.000
 31D  H11  CAX  CAR  121.61  3.000
 31D  H11  CAX  CAW  117.85  3.000
 31D  CAR  CAX  CAW  120.52  3.000
 31D  H12  CAU  CAT  117.95  3.000
 31D  H12  CAU  CAV  120.64  3.000
 31D  CAT  CAU  CAV  121.41  3.000
 31D  H13  CAT  CAR  119.83  3.000
 31D  H13  CAT  CAU  119.26  3.000
 31D  CAR  CAT  CAU  120.91  3.000
 31D  CAQ  CAR  CAT  118.06  3.000
 31D  CAQ  CAR  CAX  123.73  3.000
 31D  CAT  CAR  CAX  118.21  3.000
 31D  NAP  CAQ  OAS  123.85  3.000
 31D  NAP  CAQ  CAR  114.86  3.000
 31D  OAS  CAQ  CAR  121.28  3.000
 31D  H14  NAP  CAD  113.61  3.000
 31D  H14  NAP  CAQ  117.88  3.000
 31D  CAD  NAP  CAQ  128.00  3.000
 31D  CAE  CAD  CAC  118.77  3.000
 31D  CAE  CAD  NAP  119.06  3.000
 31D  CAC  CAD  NAP  122.16  3.000
 31D  H15  CAC  CAB  119.12  3.000
 31D  H15  CAC  CAD  120.24  3.000
 31D  CAB  CAC  CAD  120.63  3.000
 31D  H16  CAB  CAA  120.11  3.000
 31D  H16  CAB  CAC  118.99  3.000
 31D  CAA  CAB  CAC  120.90  3.000
 31D  H17  CAA  CAF  120.17  3.000
 31D  H17  CAA  CAB  120.88  3.000
 31D  CAF  CAA  CAB  118.94  3.000
 31D  H18  CAF  CAE  119.97  3.000
 31D  H18  CAF  CAA  118.54  3.000
 31D  CAE  CAF  CAA  121.47  3.000
 31D  CAG  CAE  CAF  119.59  3.000
 31D  CAF  CAE  CAD  119.27  3.000
 31D  CAG  CAE  CAD  121.07  3.000
 31D  NAH  CAG  OAI  122.88  3.000
 31D  OAI  CAG  CAE  122.20  3.000
 31D  NAH  CAG  CAE  114.92  3.000
 31D  H19  NAH  CAJ  114.48  3.000
 31D  H19  NAH  CAG  116.44  3.000
 31D  CAJ  NAH  CAG  128.79  3.000
 31D  CAO  CAJ  CAK  119.08  3.000
 31D  CAO  CAJ  NAH  124.47  3.000
 31D  CAK  CAJ  NAH  116.43  3.000
 31D  H20  CAK  CAL  119.49  3.000
 31D  H20  CAK  CAJ  119.85  3.000
 31D  CAL  CAK  CAJ  120.66  3.000
 31D  H21  CAL  CAM  120.21  3.000
 31D  H21  CAL  CAK  119.18  3.000
 31D  CAM  CAL  CAK  120.61  3.000
 31D  CAN  CAM  CBC  122.77  3.000
 31D  CAN  CAM  CAL  118.59  3.000
 31D  CBC  CAM  CAL  118.64  3.000
 31D  OBD  CBC  OBE  123.05  3.000
 31D  OBE  CBC  CAM  113.15  3.000
 31D  OBD  CBC  CAM  123.80  3.000
 31D  H22  OBE  CBC  109.88  3.000
 31D  H23  CAN  CAO  117.90  3.000
 31D  H23  CAN  CAM  120.76  3.000
 31D  CAO  CAN  CAM  121.34  3.000
 31D  H24  CAO  CAN  118.92  3.000
 31D  H24  CAO  CAJ  121.36  3.000
 31D  CAN  CAO  CAJ  119.72  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
 31D  CONST_01  CAR  CAT  CAU  CAV     0.00   0.0  0
 31D  CONST_02  CAR  CAX  CAW  CAV     0.00   0.0  0
 31D  CONST_03  CAT  CAU  CAV  CAW     0.00   0.0  0
 31D  CONST_04  CAT  CAR  CAX  CAW     0.00   0.0  0
 31D  CONST_05  CAU  CAT  CAR  CAX     0.00   0.0  0
 31D  CONST_06  CAU  CAV  CAW  CAX     0.00   0.0  0
 31D  CONST_07  CAA  CAB  CAC  CAD     0.00   0.0  0
 31D  CONST_08  CAA  CAF  CAE  CAD     0.00   0.0  0
 31D  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 31D  CONST_10  CAF  CAA  CAB  CAC     0.00   0.0  0
 31D  CONST_11  CAE  CAD  CAC  CAB     0.00   0.0  0
 31D  CONST_12  CAE  CAF  CAA  CAB     0.00   0.0  0
 31D  CONST_13  CAM  CAL  CAK  CAJ     0.00   0.0  0
 31D  CONST_14  CAM  CAN  CAO  CAJ     0.00   0.0  0
 31D  CONST_15  CAN  CAM  CAL  CAK     0.00   0.0  0
 31D  CONST_16  CAN  CAO  CAJ  CAK     0.00   0.0  0
 31D  CONST_17  CAO  CAJ  CAK  CAL     0.00   0.0  0
 31D  CONST_18  CAO  CAN  CAM  CAL     0.00   0.0  0
 31D  CONST_19  CAT  CAU  CAV  CAY   180.00   0.0  0
 31D  CONST_20  CAX  CAW  CAV  CAY   180.00   0.0  0
 31D  CONST_21  CAQ  CAR  CAX  CAW   180.00   0.0  0
 31D  CONST_22  CAQ  CAR  CAT  CAU   180.00   0.0  0
 31D  CONST_23  CAB  CAC  CAD  NAP   180.00   0.0  0
 31D  CONST_24  CAF  CAE  CAD  NAP   180.00   0.0  0
 31D  CONST_25  CAG  CAE  CAD  CAC   180.00   0.0  0
 31D  CONST_26  CAG  CAE  CAF  CAA   180.00   0.0  0
 31D  CONST_27  CAL  CAK  CAJ  NAH   180.00   0.0  0
 31D  CONST_28  CAN  CAO  CAJ  NAH   180.00   0.0  0
 31D  CONST_29  CBC  CAM  CAL  CAK   180.00   0.0  0
 31D  CONST_30  CAO  CAN  CAM  CBC   180.00   0.0  0
 31D  CONST_31  H13  CAT  CAU  CAV   180.00   0.0  0
 31D  CONST_32  H11  CAX  CAW  CAV   180.00   0.0  0
 31D  CONST_33  H12  CAU  CAV  CAW   180.00   0.0  0
 31D  CONST_34  H10  CAW  CAV  CAU   180.00   0.0  0
 31D  CONST_35  H16  CAB  CAC  CAD   180.00   0.0  0
 31D  CONST_36  H18  CAF  CAE  CAD   180.00   0.0  0
 31D  CONST_37  H17  CAA  CAB  CAC   180.00   0.0  0
 31D  CONST_38  H15  CAC  CAB  CAA   180.00   0.0  0
 31D  CONST_39  H21  CAL  CAK  CAJ   180.00   0.0  0
 31D  CONST_40  H23  CAN  CAO  CAJ   180.00   0.0  0
 31D  CONST_41  H24  CAO  CAJ  CAK   180.00   0.0  0
 31D  CONST_42  H20  CAK  CAL  CAM   180.00   0.0  0
 31D  CONST_43  CAD  NAP  CAQ  CAR   180.00   0.0  0
 31D  CONST_45  CAJ  NAH  CAG  CAE   180.00   0.0  0
 31D  CONST_48  CAK  CAJ  NAH  CAG   180.00   0.0  0
 31D  CONST_51  H19  NAH  CAJ  CAK     0.00   0.0  0
 31D  CONST_52  CAD  NAP  CAQ  OAS     0.00   0.0  0
 31D  CONST_53  CAJ  NAH  CAG  OAI     0.00   0.0  0
 31D  CONST_54  H22  OBE  CBC  CAM   180.00   0.0  0
 31D  Var_01    CAU  CAV  CAY  CAZ  -121.89  30.0  2
 31D  Var_02    OAS  CAQ  CAR  CAX   159.88  30.0  2
 31D  Var_03    OBD  CBC  CAM  CAL     0.54  30.0  2
 31D  Var_04    H7   CBB  CAY  CAV   -61.21  30.0  3
 31D  Var_05    H1   CAZ  CAY  CAV   -61.50  30.0  3
 31D  Var_06    H4   CBA  CAY  CAV   178.89  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
 31D  plan-1  CAY  0.020
 31D  plan-1  CAV  0.020
 31D  plan-1  CAW  0.020
 31D  plan-1  CAX  0.020
 31D  plan-1  CAU  0.020
 31D  plan-1  CAT  0.020
 31D  plan-1  CAR  0.020
 31D  plan-1  CAQ  0.020
 31D  plan-1  H10  0.020
 31D  plan-1  H11  0.020
 31D  plan-1  H12  0.020
 31D  plan-1  H13  0.020
 31D  plan-2  CAM  0.020
 31D  plan-2  CBC  0.020
 31D  plan-2  OBE  0.020
 31D  plan-2  OBD  0.020
 31D  plan-2  H22  0.020
 31D  plan-3  NAH  0.020
 31D  plan-3  CAJ  0.020
 31D  plan-3  CAK  0.020
 31D  plan-3  CAL  0.020
 31D  plan-3  CAM  0.020
 31D  plan-3  CBC  0.020
 31D  plan-3  CAN  0.020
 31D  plan-3  CAO  0.020
 31D  plan-3  H20  0.020
 31D  plan-3  H21  0.020
 31D  plan-3  H23  0.020
 31D  plan-3  H24  0.020
 31D  plan-4  CAR  0.020
 31D  plan-4  CAQ  0.020
 31D  plan-4  OAS  0.020
 31D  plan-4  NAP  0.020
 31D  plan-4  CAD  0.020
 31D  plan-4  H14  0.020
 31D  plan-5  NAP  0.020
 31D  plan-5  CAD  0.020
 31D  plan-5  CAC  0.020
 31D  plan-5  CAB  0.020
 31D  plan-5  CAA  0.020
 31D  plan-5  CAF  0.020
 31D  plan-5  CAE  0.020
 31D  plan-5  CAG  0.020
 31D  plan-5  OAI  0.020
 31D  plan-5  NAH  0.020
 31D  plan-5  CAJ  0.020
 31D  plan-5  H15  0.020
 31D  plan-5  H16  0.020
 31D  plan-5  H17  0.020
 31D  plan-5  H18  0.020
 31D  plan-5  H19  0.020

