# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:07:44 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)Nc2cccc(c2)c3ccccc3)cc1O
#
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
 6EQ  6EQ  '4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid'  ligand  42  26  .  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_6EQ
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
 6EQ  CAO  C  CR16  0  -0.486   2.9326   0.3051   0.2067
 6EQ  CAW  C  CR6   0   0.426   4.2250   0.8301   0.2262
 6EQ  OAD  O  OH1   0  -0.604   4.4099   2.1092   0.5667
 6EQ  CAZ  C  CR6   0  -0.223   5.3325   0.0335  -0.1117
 6EQ  CAS  C  C     0   0.539   6.7058   0.5637  -0.1028
 6EQ  OAC  O  O     0  -0.444   7.0301   1.6840   0.2166
 6EQ  OAA  O  OH1   0  -0.605   7.6024  -0.3422  -0.4969
 6EQ  CAN  C  CR16  0  -0.239   5.0798  -1.3006  -0.4596
 6EQ  CAM  C  CR16  0  -0.369   3.8128  -1.8276  -0.4767
 6EQ  CAV  C  CR6   0   0.414   2.7126  -1.0223  -0.1421
 6EQ  NAR  N  NH1   0  -0.795   1.4704  -1.6304  -0.1820
 6EQ  CAT  C  C     0   0.745   0.2383  -1.0817   0.0830
 6EQ  OAB  O  O     0  -0.486   0.0648   0.0850   0.3792
 6EQ  NAQ  N  NH1   0  -0.792  -0.7683  -1.9988  -0.0307
 6EQ  CAU  C  CR6   0   0.390  -2.1273  -1.7712   0.2115
 6EQ  CAP  C  CR16  0  -0.361  -2.7493  -0.5493  -0.0333
 6EQ  CAI  C  CR16  0  -0.346  -2.8898  -2.8488   0.6633
 6EQ  CAH  C  CR16  0  -0.232  -4.2503  -2.6964   0.8701
 6EQ  CAL  C  CR16  0  -0.329  -4.8670  -1.4750   0.6464
 6EQ  CAY  C  CR6   0   0.099  -4.1164  -0.3910   0.1930
 6EQ  CAX  C  CR6   0   0.084  -4.7525   0.9194  -0.0563
 6EQ  CAJ  C  CR16  0  -0.309  -4.0891   2.1053   0.2650
 6EQ  CAF  C  CR16  0  -0.240  -4.6825   3.3373   0.0319
 6EQ  CAE  C  CR16  0  -0.266  -5.9517   3.4069  -0.5275
 6EQ  CAG  C  CR16  0  -0.240  -6.6219   2.2344  -0.8518
 6EQ  CAK  C  CR16  0  -0.309  -6.0283   1.0025  -0.6174
 6EQ  H1   H  HCR6  0   0.300   2.1067   0.9504   0.4650
 6EQ  H2   H  HOH1  0   0.480   3.5613   2.5178   0.7770
 6EQ  H3   H  HOH1  0   0.483   8.4865   0.0515  -0.4666
 6EQ  H4   H  HCR6  0   0.272   5.9026  -1.9504  -0.7214
 6EQ  H5   H  HCR6  0   0.275   3.6652  -2.8660  -0.7447
 6EQ  H6   H  HNH1  0   0.420   1.4922  -2.6036  -0.4468
 6EQ  H7   H  HNH1  0   0.415  -0.5108  -2.9689  -0.1330
 6EQ  H8   H  HCR6  0   0.267  -2.1842   0.2787  -0.4325
 6EQ  H9   H  HCR6  0   0.271  -2.4157  -3.8043   0.8536
 6EQ  H10  H  HCR6  0   0.261  -4.8308  -3.5380   1.2246
 6EQ  H11  H  HCR6  0   0.254  -5.9257  -1.3636   0.8420
 6EQ  H12  H  HCR6  0   0.254  -3.1069   2.0660   0.7206
 6EQ  H13  H  HCR6  0   0.258  -4.1541   4.2450   0.2933
 6EQ  H14  H  HCR6  0   0.258  -6.4147   4.3678  -0.7103
 6EQ  H15  H  HCR6  0   0.258  -7.6078   2.2778  -1.2967
 6EQ  H16  H  HCR6  0   0.254  -6.5555   0.0976  -0.8934

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
 6EQ  CAF  CAE  aromatic  1.389  0.020  1.389
 6EQ  CAF  CAJ  aromatic  1.387  0.020  1.387
 6EQ  CAE  CAG  aromatic  1.389  0.020  1.389
 6EQ  CAJ  CAX  aromatic  1.396  0.020  1.396
 6EQ  CAG  CAK  aromatic  1.387  0.020  1.387
 6EQ  CAX  CAK  aromatic  1.396  0.020  1.396
 6EQ  CAX  CAY  single    1.478  0.020  1.478
 6EQ  CAM  CAN  aromatic  1.372  0.020  1.372
 6EQ  CAM  CAV  aromatic  1.404  0.020  1.404
 6EQ  CAN  CAZ  aromatic  1.402  0.020  1.402
 6EQ  CAP  CAY  aromatic  1.395  0.020  1.395
 6EQ  CAP  CAU  aromatic  1.393  0.020  1.393
 6EQ  OAC  CAS  double    1.209  0.020  1.209
 6EQ  NAR  CAV  single    1.384  0.020  1.384
 6EQ  NAR  CAT  single    1.375  0.020  1.375
 6EQ  CAY  CAL  aromatic  1.394  0.020  1.394
 6EQ  NAQ  CAU  single    1.399  0.020  1.399
 6EQ  NAQ  CAT  single    1.366  0.020  1.366
 6EQ  CAV  CAO  aromatic  1.390  0.020  1.390
 6EQ  CAZ  CAS  single    1.472  0.020  1.472
 6EQ  CAZ  CAW  aromatic  1.406  0.020  1.406
 6EQ  CAU  CAI  aromatic  1.395  0.020  1.395
 6EQ  CAT  OAB  double    1.216  0.020  1.216
 6EQ  CAS  OAA  single    1.334  0.020  1.334
 6EQ  CAL  CAH  aromatic  1.386  0.020  1.386
 6EQ  CAO  CAW  aromatic  1.395  0.020  1.395
 6EQ  CAW  OAD  single    1.336  0.020  1.336
 6EQ  CAI  CAH  aromatic  1.385  0.020  1.385
 6EQ  CAO  H1   single    0.930  0.020  1.080
 6EQ  OAD  H2   single    0.850  0.020  0.980
 6EQ  OAA  H3   single    0.850  0.020  0.980
 6EQ  CAN  H4   single    0.930  0.020  1.080
 6EQ  CAM  H5   single    0.930  0.020  1.080
 6EQ  NAR  H6   single    0.860  0.020  1.020
 6EQ  NAQ  H7   single    0.860  0.020  1.020
 6EQ  CAP  H8   single    0.930  0.020  1.080
 6EQ  CAI  H9   single    0.930  0.020  1.080
 6EQ  CAH  H10  single    0.930  0.020  1.080
 6EQ  CAL  H11  single    0.930  0.020  1.080
 6EQ  CAJ  H12  single    0.930  0.020  1.080
 6EQ  CAF  H13  single    0.930  0.020  1.080
 6EQ  CAE  H14  single    0.930  0.020  1.080
 6EQ  CAG  H15  single    0.930  0.020  1.080
 6EQ  CAK  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
 6EQ  H1   CAO  CAV  120.66  3.000
 6EQ  H1   CAO  CAW  118.71  3.000
 6EQ  CAV  CAO  CAW  120.63  3.000
 6EQ  CAZ  CAW  OAD  119.65  3.000
 6EQ  OAD  CAW  CAO  119.47  3.000
 6EQ  CAZ  CAW  CAO  120.88  3.000
 6EQ  H2   OAD  CAW  109.82  3.000
 6EQ  CAN  CAZ  CAS  120.83  3.000
 6EQ  CAS  CAZ  CAW  121.97  3.000
 6EQ  CAN  CAZ  CAW  117.20  3.000
 6EQ  OAA  CAS  OAC  121.79  3.000
 6EQ  OAA  CAS  CAZ  112.37  3.000
 6EQ  OAC  CAS  CAZ  125.83  3.000
 6EQ  H3   OAA  CAS  109.17  3.000
 6EQ  H4   CAN  CAM  117.97  3.000
 6EQ  H4   CAN  CAZ  119.68  3.000
 6EQ  CAM  CAN  CAZ  122.35  3.000
 6EQ  H5   CAM  CAV  120.16  3.000
 6EQ  H5   CAM  CAN  119.82  3.000
 6EQ  CAV  CAM  CAN  120.02  3.000
 6EQ  NAR  CAV  CAM  116.40  3.000
 6EQ  NAR  CAV  CAO  124.68  3.000
 6EQ  CAM  CAV  CAO  118.92  3.000
 6EQ  H6   NAR  CAT  117.07  3.000
 6EQ  H6   NAR  CAV  114.34  3.000
 6EQ  CAT  NAR  CAV  128.59  3.000
 6EQ  NAQ  CAT  OAB  123.99  3.000
 6EQ  OAB  CAT  NAR  123.90  3.000
 6EQ  NAQ  CAT  NAR  112.11  3.000
 6EQ  H7   NAQ  CAU  114.96  3.000
 6EQ  H7   NAQ  CAT  117.76  3.000
 6EQ  CAU  NAQ  CAT  126.30  3.000
 6EQ  CAI  CAU  CAP  119.37  3.000
 6EQ  CAI  CAU  NAQ  117.47  3.000
 6EQ  CAP  CAU  NAQ  123.10  3.000
 6EQ  H8   CAP  CAY  119.10  3.000
 6EQ  H8   CAP  CAU  120.29  3.000
 6EQ  CAY  CAP  CAU  120.58  3.000
 6EQ  H9   CAI  CAH  120.05  3.000
 6EQ  H9   CAI  CAU  119.93  3.000
 6EQ  CAH  CAI  CAU  120.02  3.000
 6EQ  H10  CAH  CAL  119.96  3.000
 6EQ  H10  CAH  CAI  119.37  3.000
 6EQ  CAL  CAH  CAI  120.66  3.000
 6EQ  H11  CAL  CAY  120.35  3.000
 6EQ  H11  CAL  CAH  119.78  3.000
 6EQ  CAY  CAL  CAH  119.86  3.000
 6EQ  CAX  CAY  CAL  120.83  3.000
 6EQ  CAL  CAY  CAP  119.49  3.000
 6EQ  CAX  CAY  CAP  119.68  3.000
 6EQ  CAK  CAX  CAJ  118.43  3.000
 6EQ  CAK  CAX  CAY  120.93  3.000
 6EQ  CAJ  CAX  CAY  120.65  3.000
 6EQ  H12  CAJ  CAF  119.38  3.000
 6EQ  H12  CAJ  CAX  119.79  3.000
 6EQ  CAF  CAJ  CAX  120.82  3.000
 6EQ  H13  CAF  CAE  120.09  3.000
 6EQ  H13  CAF  CAJ  119.70  3.000
 6EQ  CAE  CAF  CAJ  120.21  3.000
 6EQ  H14  CAE  CAG  120.24  3.000
 6EQ  H14  CAE  CAF  120.24  3.000
 6EQ  CAG  CAE  CAF  119.52  3.000
 6EQ  H15  CAG  CAK  119.66  3.000
 6EQ  H15  CAG  CAE  120.10  3.000
 6EQ  CAK  CAG  CAE  120.24  3.000
 6EQ  H16  CAK  CAG  119.38  3.000
 6EQ  H16  CAK  CAX  119.83  3.000
 6EQ  CAG  CAK  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
 6EQ  CONST_01  CAN  CAM  CAV  CAO    0.00   0.0  0
 6EQ  CONST_02  CAN  CAZ  CAW  CAO    0.00   0.0  0
 6EQ  CONST_03  CAM  CAN  CAZ  CAW    0.00   0.0  0
 6EQ  CONST_04  CAM  CAV  CAO  CAW    0.00   0.0  0
 6EQ  CONST_05  CAV  CAM  CAN  CAZ    0.00   0.0  0
 6EQ  CONST_06  CAV  CAO  CAW  CAZ    0.00   0.0  0
 6EQ  CONST_07  CAX  CAY  CAP  CAU  180.00   0.0  0
 6EQ  CONST_08  CAL  CAY  CAP  CAU    0.00   0.0  0
 6EQ  CONST_09  CAL  CAH  CAI  CAU    0.00   0.0  0
 6EQ  CONST_12  CAH  CAL  CAY  CAP    0.00   0.0  0
 6EQ  CONST_13  CAH  CAI  CAU  CAP    0.00   0.0  0
 6EQ  CONST_14  CAY  CAP  CAU  CAI    0.00   0.0  0
 6EQ  CONST_15  CAY  CAL  CAH  CAI    0.00   0.0  0
 6EQ  CONST_16  CAX  CAY  CAL  CAH  180.00   0.0  0
 6EQ  CONST_19  CAF  CAJ  CAX  CAY  180.00   0.0  0
 6EQ  CONST_20  CAG  CAK  CAX  CAY  180.00   0.0  0
 6EQ  CONST_21  CAE  CAF  CAJ  CAX    0.00   0.0  0
 6EQ  CONST_22  CAE  CAG  CAK  CAX    0.00   0.0  0
 6EQ  CONST_23  CAG  CAE  CAF  CAJ    0.00   0.0  0
 6EQ  CONST_24  CAG  CAK  CAX  CAJ    0.00   0.0  0
 6EQ  CONST_25  CAK  CAG  CAE  CAF    0.00   0.0  0
 6EQ  CONST_26  CAK  CAX  CAJ  CAF    0.00   0.0  0
 6EQ  CONST_27  CAS  CAZ  CAW  CAO  180.00   0.0  0
 6EQ  CONST_28  NAR  CAV  CAO  CAW  180.00   0.0  0
 6EQ  CONST_29  CAN  CAZ  CAW  OAD  180.00   0.0  0
 6EQ  CONST_30  CAV  CAO  CAW  OAD  180.00   0.0  0
 6EQ  CONST_31  CAM  CAN  CAZ  CAS  180.00   0.0  0
 6EQ  CONST_32  NAR  CAV  CAM  CAN  180.00   0.0  0
 6EQ  CONST_33  CAY  CAP  CAU  NAQ  180.00   0.0  0
 6EQ  CONST_34  CAH  CAI  CAU  NAQ  180.00   0.0  0
 6EQ  CONST_35  H5   CAM  CAV  CAO  180.00   0.0  0
 6EQ  CONST_36  H4   CAN  CAZ  CAW  180.00   0.0  0
 6EQ  CONST_37  H1   CAO  CAW  CAZ  180.00   0.0  0
 6EQ  CONST_38  H10  CAH  CAI  CAU  180.00   0.0  0
 6EQ  CONST_39  H11  CAL  CAY  CAP  180.00   0.0  0
 6EQ  CONST_40  H9   CAI  CAU  CAP  180.00   0.0  0
 6EQ  CONST_41  H8   CAP  CAU  CAI  180.00   0.0  0
 6EQ  CONST_42  H12  CAJ  CAX  CAY    0.00   0.0  0
 6EQ  CONST_43  H16  CAK  CAX  CAY    0.00   0.0  0
 6EQ  CONST_44  H13  CAF  CAJ  CAX  180.00   0.0  0
 6EQ  CONST_45  H15  CAG  CAK  CAX  180.00   0.0  0
 6EQ  CONST_46  H14  CAE  CAF  CAJ  180.00   0.0  0
 6EQ  CONST_47  CAT  NAR  CAV  CAO    0.00   0.0  0
 6EQ  CONST_48  CAT  NAR  CAV  CAM  180.00   0.0  0
 6EQ  CONST_51  H6   NAR  CAV  CAO  180.00   0.0  0
 6EQ  CONST_53  OAB  CAT  NAR  CAV    0.00   0.0  0
 6EQ  CONST_54  CAU  NAQ  CAT  OAB    0.00   0.0  0
 6EQ  CONST_55  NAQ  CAT  NAR  CAV  180.00   0.0  0
 6EQ  CONST_56  CAU  NAQ  CAT  NAR  180.00   0.0  0
 6EQ  CONST_57  H3   OAA  CAS  CAZ  180.00   0.0  0
 6EQ  Var_01    OAC  CAS  CAZ  CAW    2.06  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
 6EQ  plan-1  CAO  0.020
 6EQ  plan-1  CAW  0.020
 6EQ  plan-1  OAD  0.020
 6EQ  plan-1  CAZ  0.020
 6EQ  plan-1  CAS  0.020
 6EQ  plan-1  CAN  0.020
 6EQ  plan-1  CAM  0.020
 6EQ  plan-1  CAV  0.020
 6EQ  plan-1  NAR  0.020
 6EQ  plan-1  H1   0.020
 6EQ  plan-1  H4   0.020
 6EQ  plan-1  H5   0.020
 6EQ  plan-2  CAZ  0.020
 6EQ  plan-2  CAS  0.020
 6EQ  plan-2  OAC  0.020
 6EQ  plan-2  OAA  0.020
 6EQ  plan-2  H3   0.020
 6EQ  plan-3  NAQ  0.020
 6EQ  plan-3  CAU  0.020
 6EQ  plan-3  CAP  0.020
 6EQ  plan-3  CAI  0.020
 6EQ  plan-3  CAH  0.020
 6EQ  plan-3  CAL  0.020
 6EQ  plan-3  CAY  0.020
 6EQ  plan-3  CAX  0.020
 6EQ  plan-3  H8   0.020
 6EQ  plan-3  H9   0.020
 6EQ  plan-3  H10  0.020
 6EQ  plan-3  H11  0.020
 6EQ  plan-4  CAY  0.020
 6EQ  plan-4  CAX  0.020
 6EQ  plan-4  CAJ  0.020
 6EQ  plan-4  CAF  0.020
 6EQ  plan-4  CAE  0.020
 6EQ  plan-4  CAG  0.020
 6EQ  plan-4  CAK  0.020
 6EQ  plan-4  H12  0.020
 6EQ  plan-4  H13  0.020
 6EQ  plan-4  H14  0.020
 6EQ  plan-4  H15  0.020
 6EQ  plan-4  H16  0.020
 6EQ  plan-5  CAV  0.020
 6EQ  plan-5  NAR  0.020
 6EQ  plan-5  CAT  0.020
 6EQ  plan-5  OAB  0.020
 6EQ  plan-5  NAQ  0.020
 6EQ  plan-5  CAU  0.020
 6EQ  plan-5  H6   0.020
 6EQ  plan-5  H7   0.020

