# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:36:01 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  40  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  -0.592   5.5265   2.4473  -0.2882
 68W  CAS  C  C      0   0.401   6.2079   1.4044  -0.3091
 68W  OAC  O  OC    -1  -0.593   7.4502   1.3266  -0.3515
 68W  CAW  C  CR6    0  -0.096   5.4427   0.0844  -0.2777
 68W  CAO  C  CR16   0  -0.345   4.0517   0.0897  -0.2351
 68W  CAK  C  CR16   0  -0.312   6.1230  -1.1294  -0.3043
 68W  CAG  C  CR16   0  -0.237   5.4155  -2.3224  -0.2904
 68W  CAI  C  CR16   0  -0.342   4.0311  -2.3168  -0.2318
 68W  CAU  C  CR6    0   0.382   3.3383  -1.1065  -0.2008
 68W  NAQ  N  NH1    0  -0.788   1.9374  -1.1622  -0.1902
 68W  CAT  C  C      0   0.724   1.0980  -0.2768   0.4286
 68W  OAB  O  O      0  -0.495   1.4790   0.7096   1.0319
 68W  NAR  N  NH1    0  -0.794  -0.2207  -0.6252   0.2888
 68W  CAV  C  CR6    0   0.407  -1.3390   0.0614   0.7622
 68W  CAP  C  CR16   0  -0.426  -2.5616  -0.2423   0.1600
 68W  CAJ  C  CR16   0  -0.322  -1.3082   0.9938   1.8007
 68W  CAH  C  CR16   0  -0.233  -2.4896   1.6056   2.1958
 68W  CAN  C  CR16   0  -0.331  -3.7002   1.3059   1.5940
 68W  CAY  C  CR6    0   0.107  -3.7459   0.3634   0.5661
 68W  CAX  C  CR6    0   0.084  -5.0254   0.0152  -0.0859
 68W  CAL  C  CR16   0  -0.309  -5.9871   0.9962  -0.3337
 68W  CAE  C  CR16   0  -0.240  -7.1910   0.6738  -0.9429
 68W  CAD  C  CR16   0  -0.266  -7.4570  -0.6375  -1.3149
 68W  CAF  C  CR16   0  -0.240  -6.5089  -1.6226  -1.0723
 68W  CAM  C  CR16   0  -0.309  -5.3046  -1.2993  -0.4640
 68W  H2   H  HCR6   0   0.255   3.5360   1.0369  -0.2409
 68W  H3   H  HCR6   0   0.242   7.2036  -1.1384  -0.3416
 68W  H4   H  HCR6   0   0.251   5.9419  -3.2681  -0.3176
 68W  H5   H  HCR6   0   0.263   3.4839  -3.2523  -0.2081
 68W  H6   H  HNH1   0   0.408   1.5424  -2.0304  -0.5181
 68W  H7   H  HNH1   0   0.412  -0.4305  -1.3928  -0.3311
 68W  H8   H  HCR6   0   0.266  -2.5806  -0.9497  -0.6616
 68W  H9   H  HCR6   0   0.275  -0.3873   1.2411   2.3021
 68W  H10  H  HCR6   0   0.259  -2.4595   2.3242   3.0045
 68W  H11  H  HCR6   0   0.253  -4.6074   1.7847   1.9394
 68W  H12  H  HCR6   0   0.255  -5.7864   2.0264  -0.0668
 68W  H13  H  HCR6   0   0.258  -7.9193   1.4514  -1.1340
 68W  H14  H  HCR6   0   0.258  -8.3956  -0.8906  -1.7906
 68W  H15  H  HCR6   0   0.258  -6.7099  -2.6492  -1.3501
 68W  H16  H  HCR6   0   0.254  -4.5849  -2.0836  -0.2636

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  1.386  0.020  1.386
 68W  CAG  CAK  aromatic  1.387  0.020  1.387
 68W  OAB  CAT  double    1.217  0.020  1.217
 68W  CAH  CAJ  aromatic  1.388  0.020  1.388
 68W  CAH  CAN  aromatic  1.385  0.020  1.385
 68W  CAI  CAU  aromatic  1.395  0.020  1.395
 68W  CAJ  CAV  aromatic  1.396  0.020  1.396
 68W  CAK  CAW  aromatic  1.392  0.020  1.392
 68W  CAN  CAY  aromatic  1.395  0.020  1.395
 68W  CAT  NAQ  single    1.368  0.020  1.368
 68W  CAT  NAR  single    1.371  0.020  1.371
 68W  CAU  NAQ  single    1.402  0.020  1.402
 68W  CAU  CAO  aromatic  1.393  0.020  1.393
 68W  CAW  CAO  aromatic  1.392  0.020  1.392
 68W  CAW  CAS  single    1.526  0.020  1.526
 68W  CAV  NAR  single    1.395  0.020  1.395
 68W  CAV  CAP  aromatic  1.396  0.020  1.396
 68W  OAA  CAS  deloc     1.246  0.020  1.246
 68W  CAS  OAC  deloc     1.245  0.020  1.245
 68W  CAY  CAP  aromatic  1.391  0.020  1.391
 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  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  116.54  3.000
 68W  OAC  CAS  OAA  126.75  3.000
 68W  CAW  CAS  OAA  116.71  3.000
 68W  CAK  CAW  CAO  119.50  3.000
 68W  CAO  CAW  CAS  119.90  3.000
 68W  CAK  CAW  CAS  120.59  3.000
 68W  H2   CAO  CAU  120.62  3.000
 68W  H2   CAO  CAW  118.76  3.000
 68W  CAU  CAO  CAW  120.62  3.000
 68W  H3   CAK  CAG  120.20  3.000
 68W  H3   CAK  CAW  119.76  3.000
 68W  CAG  CAK  CAW  120.04  3.000
 68W  H4   CAG  CAI  119.36  3.000
 68W  H4   CAG  CAK  120.20  3.000
 68W  CAI  CAG  CAK  120.44  3.000
 68W  H5   CAI  CAU  119.84  3.000
 68W  H5   CAI  CAG  120.12  3.000
 68W  CAU  CAI  CAG  120.04  3.000
 68W  NAQ  CAU  CAI  117.51  3.000
 68W  NAQ  CAU  CAO  123.09  3.000
 68W  CAI  CAU  CAO  119.35  3.000
 68W  H6   NAQ  CAT  117.64  3.000
 68W  H6   NAQ  CAU  115.03  3.000
 68W  CAT  NAQ  CAU  126.21  3.000
 68W  NAR  CAT  OAB  123.87  3.000
 68W  NAR  CAT  NAQ  112.31  3.000
 68W  OAB  CAT  NAQ  123.82  3.000
 68W  H7   NAR  CAV  114.60  3.000
 68W  H7   NAR  CAT  117.13  3.000
 68W  CAV  NAR  CAT  127.69  3.000
 68W  CAJ  CAV  CAP  119.04  3.000
 68W  CAP  CAV  NAR  116.64  3.000
 68W  CAJ  CAV  NAR  124.30  3.000
 68W  H8   CAP  CAY  119.37  3.000
 68W  H8   CAP  CAV  118.95  3.000
 68W  CAY  CAP  CAV  121.66  3.000
 68W  H9   CAJ  CAH  119.61  3.000
 68W  H9   CAJ  CAV  121.22  3.000
 68W  CAH  CAJ  CAV  119.18  3.000
 68W  H10  CAH  CAN  119.52  3.000
 68W  H10  CAH  CAJ  118.80  3.000
 68W  CAN  CAH  CAJ  121.68  3.000
 68W  H11  CAN  CAY  120.43  3.000
 68W  H11  CAN  CAH  119.89  3.000
 68W  CAY  CAN  CAH  119.66  3.000
 68W  CAX  CAY  CAN  120.83  3.000
 68W  CAX  CAY  CAP  120.39  3.000
 68W  CAN  CAY  CAP  118.78  3.000
 68W  CAM  CAX  CAL  118.41  3.000
 68W  CAL  CAX  CAY  120.62  3.000
 68W  CAM  CAX  CAY  120.97  3.000
 68W  H12  CAL  CAE  119.35  3.000
 68W  H12  CAL  CAX  119.80  3.000
 68W  CAE  CAL  CAX  120.83  3.000
 68W  H13  CAE  CAD  120.14  3.000
 68W  H13  CAE  CAL  119.64  3.000
 68W  CAD  CAE  CAL  120.22  3.000
 68W  H14  CAD  CAF  120.20  3.000
 68W  H14  CAD  CAE  120.31  3.000
 68W  CAF  CAD  CAE  119.49  3.000
 68W  H15  CAF  CAM  119.65  3.000
 68W  H15  CAF  CAD  120.08  3.000
 68W  CAM  CAF  CAD  120.26  3.000
 68W  H16  CAM  CAF  119.29  3.000
 68W  H16  CAM  CAX  119.92  3.000
 68W  CAF  CAM  CAX  120.78  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_51  H7   NAR  CAV  CAP    0.00   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  Var_01    CAK  CAW  CAS  OAA  179.70  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-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

