# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:22:11 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(NC(=O)Nc2cccc(c2)c3ccccc3)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
 68W  68W  '3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid'  ligand  41  25  .  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_68W
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
 68W  OAA  O  O     0  -0.438   5.3885   2.5868  -0.3525
 68W  CAS  C  C     0   0.537   5.9854   1.5414  -0.4513
 68W  OAC  O  OH1   0  -0.593   7.2961   1.4710  -0.6344
 68W  CAW  C  CR6   0  -0.072   5.3357   0.2065  -0.3842
 68W  CAO  C  CR16  0  -0.321   3.9490   0.1773  -0.2578
 68W  CAK  C  CR16  0  -0.285   6.0705  -0.9738  -0.4538
 68W  CAG  C  CR16  0  -0.231   5.3999  -2.1858  -0.3960
 68W  CAI  C  CR16  0  -0.329   4.0238  -2.2238  -0.2600
 68W  CAU  C  CR6   0   0.400   3.2817  -1.0424  -0.1887
 68W  NAQ  N  NH1   0  -0.792   1.8951  -1.1631  -0.0964
 68W  CAT  C  C     0   0.728   1.0239  -0.2509   0.4399
 68W  OAB  O  O     0  -0.491   1.3679   0.8185   0.9073
 68W  NAR  N  NH1   0  -0.792  -0.2743  -0.6826   0.3901
 68W  CAV  C  CR6   0   0.403  -1.4032   0.0138   0.8295
 68W  CAP  C  CR16  0  -0.417  -2.6129  -0.2759   0.1992
 68W  CAJ  C  CR16  0  -0.314  -1.3831   0.9361   1.8761
 68W  CAH  C  CR16  0  -0.236  -2.5648   1.5583   2.2514
 68W  CAN  C  CR16  0  -0.329  -3.7654   1.2723   1.6219
 68W  CAY  C  CR6   0   0.106  -3.8005   0.3370   0.5875
 68W  CAX  C  CR6   0   0.085  -5.0700   0.0039  -0.0912
 68W  CAL  C  CR16  0  -0.309  -6.0226   0.9926  -0.3442
 68W  CAE  C  CR16  0  -0.240  -7.2165   0.6833  -0.9793
 68W  CAD  C  CR16  0  -0.266  -7.4816  -0.6219  -1.3729
 68W  CAF  C  CR16  0  -0.240  -6.5426  -1.6145  -1.1253
 68W  CAM  C  CR16  0  -0.309  -5.3483  -1.3044  -0.4911
 68W  H1   H  HOH1  0   0.488   7.6710   2.3632  -0.6746
 68W  H2   H  HCR6  0   0.281   3.4018   1.1053  -0.2262
 68W  H3   H  HCR6  0   0.267   7.1464  -0.9622  -0.5508
 68W  H4   H  HCR6  0   0.269   5.9547  -3.1126  -0.4512
 68W  H5   H  HCR6  0   0.279   3.5166  -3.1798  -0.2055
 68W  H6   H  HNH1  0   0.415   1.5338  -2.0790  -0.3166
 68W  H7   H  HNH1  0   0.413  -0.4702  -1.4976  -0.1710
 68W  H8   H  HCR6  0   0.267  -2.6195  -0.9760  -0.6284
 68W  H9   H  HCR6  0   0.271  -0.4700   1.1642   2.4023
 68W  H10  H  HCR6  0   0.260  -2.5460   2.2695   3.0668
 68W  H11  H  HCR6  0   0.254  -4.6749   1.7571   1.9526
 68W  H12  H  HCR6  0   0.255  -5.8227   2.0185  -0.0609
 68W  H13  H  HCR6  0   0.258  -7.9376   1.4666  -1.1740
 68W  H14  H  HCR6  0   0.258  -8.4125  -0.8644  -1.8687
 68W  H15  H  HCR6  0   0.258  -6.7427  -2.6365  -1.4201
 68W  H16  H  HCR6  0   0.254  -4.6361  -2.0946  -0.2873

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
 68W  CAG  CAI  aromatic  1.383  0.020  1.383
 68W  CAG  CAK  aromatic  1.386  0.020  1.386
 68W  OAB  CAT  double    1.217  0.020  1.217
 68W  CAH  CAJ  aromatic  1.387  0.020  1.387
 68W  CAH  CAN  aromatic  1.385  0.020  1.385
 68W  CAI  CAU  aromatic  1.397  0.020  1.397
 68W  CAJ  CAV  aromatic  1.395  0.020  1.395
 68W  CAK  CAW  aromatic  1.392  0.020  1.392
 68W  CAN  CAY  aromatic  1.395  0.020  1.395
 68W  CAT  NAQ  single    1.371  0.020  1.371
 68W  CAT  NAR  single    1.369  0.020  1.369
 68W  CAU  NAQ  single    1.395  0.020  1.395
 68W  CAU  CAO  aromatic  1.392  0.020  1.392
 68W  CAW  CAO  aromatic  1.393  0.020  1.393
 68W  CAW  CAS  single    1.486  0.020  1.486
 68W  CAV  NAR  single    1.397  0.020  1.397
 68W  CAV  CAP  aromatic  1.394  0.020  1.394
 68W  OAA  CAS  double    1.208  0.020  1.208
 68W  CAS  OAC  single    1.325  0.020  1.325
 68W  CAY  CAP  aromatic  1.392  0.020  1.392
 68W  CAY  CAX  single    1.478  0.020  1.478
 68W  CAM  CAX  aromatic  1.396  0.020  1.396
 68W  CAM  CAF  aromatic  1.387  0.020  1.387
 68W  CAX  CAL  aromatic  1.396  0.020  1.396
 68W  CAF  CAD  aromatic  1.389  0.020  1.389
 68W  CAL  CAE  aromatic  1.387  0.020  1.387
 68W  CAD  CAE  aromatic  1.389  0.020  1.389
 68W  OAC  H1   single    0.850  0.020  0.980
 68W  CAO  H2   single    0.930  0.020  1.080
 68W  CAK  H3   single    0.930  0.020  1.080
 68W  CAG  H4   single    0.930  0.020  1.080
 68W  CAI  H5   single    0.930  0.020  1.080
 68W  NAQ  H6   single    0.860  0.020  1.020
 68W  NAR  H7   single    0.860  0.020  1.020
 68W  CAP  H8   single    0.930  0.020  1.080
 68W  CAJ  H9   single    0.930  0.020  1.080
 68W  CAH  H10  single    0.930  0.020  1.080
 68W  CAN  H11  single    0.930  0.020  1.080
 68W  CAL  H12  single    0.930  0.020  1.080
 68W  CAE  H13  single    0.930  0.020  1.080
 68W  CAD  H14  single    0.930  0.020  1.080
 68W  CAF  H15  single    0.930  0.020  1.080
 68W  CAM  H16  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
 68W  CAW  CAS  OAC  113.01  3.000
 68W  OAC  CAS  OAA  123.10  3.000
 68W  CAW  CAS  OAA  123.89  3.000
 68W  H1   OAC  CAS  109.85  3.000
 68W  CAK  CAW  CAO  120.81  3.000
 68W  CAO  CAW  CAS  117.27  3.000
 68W  CAK  CAW  CAS  121.91  3.000
 68W  H2   CAO  CAU  120.63  3.000
 68W  H2   CAO  CAW  119.35  3.000
 68W  CAU  CAO  CAW  120.02  3.000
 68W  H3   CAK  CAG  119.66  3.000
 68W  H3   CAK  CAW  121.40  3.000
 68W  CAG  CAK  CAW  118.94  3.000
 68W  H4   CAG  CAI  119.45  3.000
 68W  H4   CAG  CAK  119.93  3.000
 68W  CAI  CAG  CAK  120.62  3.000
 68W  H5   CAI  CAU  119.66  3.000
 68W  H5   CAI  CAG  119.66  3.000
 68W  CAU  CAI  CAG  120.68  3.000
 68W  NAQ  CAU  CAI  117.28  3.000
 68W  NAQ  CAU  CAO  123.76  3.000
 68W  CAI  CAU  CAO  118.93  3.000
 68W  H6   NAQ  CAT  117.51  3.000
 68W  H6   NAQ  CAU  114.84  3.000
 68W  CAT  NAQ  CAU  126.88  3.000
 68W  NAR  CAT  OAB  124.00  3.000
 68W  NAR  CAT  NAQ  112.25  3.000
 68W  OAB  CAT  NAQ  123.75  3.000
 68W  H7   NAR  CAV  114.88  3.000
 68W  H7   NAR  CAT  117.34  3.000
 68W  CAV  NAR  CAT  126.69  3.000
 68W  CAJ  CAV  CAP  119.27  3.000
 68W  CAP  CAV  NAR  117.07  3.000
 68W  CAJ  CAV  NAR  123.62  3.000
 68W  H8   CAP  CAY  119.49  3.000
 68W  H8   CAP  CAV  118.98  3.000
 68W  CAY  CAP  CAV  121.51  3.000
 68W  H9   CAJ  CAH  119.63  3.000
 68W  H9   CAJ  CAV  121.21  3.000
 68W  CAH  CAJ  CAV  119.15  3.000
 68W  H10  CAH  CAN  119.55  3.000
 68W  H10  CAH  CAJ  118.93  3.000
 68W  CAN  CAH  CAJ  121.51  3.000
 68W  H11  CAN  CAY  120.38  3.000
 68W  H11  CAN  CAH  119.79  3.000
 68W  CAY  CAN  CAH  119.81  3.000
 68W  CAX  CAY  CAN  120.89  3.000
 68W  CAX  CAY  CAP  120.38  3.000
 68W  CAN  CAY  CAP  118.73  3.000
 68W  CAM  CAX  CAL  118.41  3.000
 68W  CAL  CAX  CAY  120.66  3.000
 68W  CAM  CAX  CAY  120.93  3.000
 68W  H12  CAL  CAE  119.33  3.000
 68W  H12  CAL  CAX  119.84  3.000
 68W  CAE  CAL  CAX  120.82  3.000
 68W  H13  CAE  CAD  120.13  3.000
 68W  H13  CAE  CAL  119.63  3.000
 68W  CAD  CAE  CAL  120.24  3.000
 68W  H14  CAD  CAF  120.21  3.000
 68W  H14  CAD  CAE  120.31  3.000
 68W  CAF  CAD  CAE  119.48  3.000
 68W  H15  CAF  CAM  119.66  3.000
 68W  H15  CAF  CAD  120.09  3.000
 68W  CAM  CAF  CAD  120.25  3.000
 68W  H16  CAM  CAF  119.27  3.000
 68W  H16  CAM  CAX  119.92  3.000
 68W  CAF  CAM  CAX  120.80  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
 68W  CONST_01  CAI  CAG  CAK  CAW     0.00   0.0  0
 68W  CONST_02  CAI  CAU  CAO  CAW     0.00   0.0  0
 68W  CONST_03  CAG  CAI  CAU  CAO     0.00   0.0  0
 68W  CONST_04  CAG  CAK  CAW  CAO     0.00   0.0  0
 68W  CONST_05  CAU  CAI  CAG  CAK     0.00   0.0  0
 68W  CONST_06  CAU  CAO  CAW  CAK     0.00   0.0  0
 68W  CONST_07  CAN  CAH  CAJ  CAV     0.00   0.0  0
 68W  CONST_08  CAN  CAY  CAP  CAV     0.00   0.0  0
 68W  CONST_09  CAX  CAY  CAP  CAV   180.00   0.0  0
 68W  CONST_10  CAH  CAJ  CAV  CAP     0.00   0.0  0
 68W  CONST_11  CAH  CAN  CAY  CAP     0.00   0.0  0
 68W  CONST_14  CAY  CAN  CAH  CAJ     0.00   0.0  0
 68W  CONST_15  CAY  CAP  CAV  CAJ     0.00   0.0  0
 68W  CONST_16  CAX  CAY  CAN  CAH   180.00   0.0  0
 68W  CONST_19  CAF  CAM  CAX  CAY   180.00   0.0  0
 68W  CONST_20  CAE  CAL  CAX  CAY   180.00   0.0  0
 68W  CONST_21  CAD  CAF  CAM  CAX     0.00   0.0  0
 68W  CONST_22  CAD  CAE  CAL  CAX     0.00   0.0  0
 68W  CONST_23  CAF  CAM  CAX  CAL     0.00   0.0  0
 68W  CONST_24  CAF  CAD  CAE  CAL     0.00   0.0  0
 68W  CONST_25  CAM  CAX  CAL  CAE     0.00   0.0  0
 68W  CONST_26  CAM  CAF  CAD  CAE     0.00   0.0  0
 68W  CONST_27  CAG  CAK  CAW  CAS   180.00   0.0  0
 68W  CONST_28  CAU  CAO  CAW  CAS   180.00   0.0  0
 68W  CONST_29  NAQ  CAU  CAO  CAW   180.00   0.0  0
 68W  CONST_30  NAQ  CAU  CAI  CAG   180.00   0.0  0
 68W  CONST_31  CAH  CAJ  CAV  NAR   180.00   0.0  0
 68W  CONST_32  CAY  CAP  CAV  NAR   180.00   0.0  0
 68W  CONST_33  H4   CAG  CAK  CAW   180.00   0.0  0
 68W  CONST_34  H5   CAI  CAU  CAO   180.00   0.0  0
 68W  CONST_35  H3   CAK  CAW  CAO   180.00   0.0  0
 68W  CONST_36  H2   CAO  CAW  CAK   180.00   0.0  0
 68W  CONST_37  H10  CAH  CAJ  CAV   180.00   0.0  0
 68W  CONST_38  H9   CAJ  CAV  CAP   180.00   0.0  0
 68W  CONST_39  H11  CAN  CAY  CAP   180.00   0.0  0
 68W  CONST_40  H8   CAP  CAV  CAJ   180.00   0.0  0
 68W  CONST_41  H16  CAM  CAX  CAY     0.00   0.0  0
 68W  CONST_42  H12  CAL  CAX  CAY     0.00   0.0  0
 68W  CONST_43  H15  CAF  CAM  CAX   180.00   0.0  0
 68W  CONST_44  H13  CAE  CAL  CAX   180.00   0.0  0
 68W  CONST_45  H14  CAD  CAE  CAL   180.00   0.0  0
 68W  CONST_52  OAB  CAT  NAQ  CAU     0.00   0.0  0
 68W  CONST_53  CAV  NAR  CAT  OAB     0.00   0.0  0
 68W  CONST_54  NAR  CAT  NAQ  CAU   180.00   0.0  0
 68W  CONST_55  CAV  NAR  CAT  NAQ   180.00   0.0  0
 68W  CONST_56  H1   OAC  CAS  CAW   180.00   0.0  0
 68W  Var_01    CAK  CAW  CAS  OAA  -177.58  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
 68W  plan-1  CAS  0.020
 68W  plan-1  CAW  0.020
 68W  plan-1  CAO  0.020
 68W  plan-1  CAK  0.020
 68W  plan-1  CAG  0.020
 68W  plan-1  CAI  0.020
 68W  plan-1  CAU  0.020
 68W  plan-1  NAQ  0.020
 68W  plan-1  H2   0.020
 68W  plan-1  H3   0.020
 68W  plan-1  H4   0.020
 68W  plan-1  H5   0.020
 68W  plan-2  OAA  0.020
 68W  plan-2  CAS  0.020
 68W  plan-2  OAC  0.020
 68W  plan-2  CAW  0.020
 68W  plan-2  H1   0.020
 68W  plan-3  NAR  0.020
 68W  plan-3  CAV  0.020
 68W  plan-3  CAP  0.020
 68W  plan-3  CAJ  0.020
 68W  plan-3  CAH  0.020
 68W  plan-3  CAN  0.020
 68W  plan-3  CAY  0.020
 68W  plan-3  CAX  0.020
 68W  plan-3  H8   0.020
 68W  plan-3  H9   0.020
 68W  plan-3  H10  0.020
 68W  plan-3  H11  0.020
 68W  plan-4  CAY  0.020
 68W  plan-4  CAX  0.020
 68W  plan-4  CAL  0.020
 68W  plan-4  CAE  0.020
 68W  plan-4  CAD  0.020
 68W  plan-4  CAF  0.020
 68W  plan-4  CAM  0.020
 68W  plan-4  H12  0.020
 68W  plan-4  H13  0.020
 68W  plan-4  H14  0.020
 68W  plan-4  H15  0.020
 68W  plan-4  H16  0.020
 68W  plan-5  CAU  0.020
 68W  plan-5  NAQ  0.020
 68W  plan-5  CAT  0.020
 68W  plan-5  OAB  0.020
 68W  plan-5  NAR  0.020
 68W  plan-5  CAV  0.020
 68W  plan-5  H6   0.020
 68W  plan-5  H7   0.020

