# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 02:13:08 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  41  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  -0.441   2.9281   0.2199  -0.5512
 6EQ  CAW  C  CR6    0   0.391   4.2301   0.7047  -0.7096
 6EQ  OAD  O  OH1    0  -0.660   4.4048   1.8739  -1.3189
 6EQ  CAZ  C  CR6    0  -0.303   5.3358  -0.0253  -0.2367
 6EQ  CAS  C  C      0   0.484   6.7284   0.5090  -0.4013
 6EQ  OAC  O  O      0  -0.635   6.8185   1.6365  -0.9873
 6EQ  OAA  O  OC    -1  -0.556   7.6847  -0.1448   0.0253
 6EQ  CAN  C  CR16   0  -0.272   5.0912  -1.2457   0.3855
 6EQ  CAM  C  CR16   0  -0.383   3.8139  -1.7391   0.5470
 6EQ  CAV  C  CR6    0   0.390   2.7155  -1.0016   0.0780
 6EQ  NAR  N  NH1    0  -0.795   1.4630  -1.5795   0.2749
 6EQ  CAT  C  C      0   0.743   0.2250  -1.0572   0.0109
 6EQ  OAB  O  O      0  -0.492   0.0331   0.0691  -0.4089
 6EQ  NAQ  N  NH1    0  -0.797  -0.7777  -1.9524   0.2766
 6EQ  CAU  C  CR6    0   0.400  -2.1541  -1.7551   0.1562
 6EQ  CAP  C  CR16   0  -0.382  -2.7651  -0.5020   0.1407
 6EQ  CAI  C  CR16   0  -0.357  -2.9511  -2.9006   0.0845
 6EQ  CAH  C  CR16   0  -0.230  -4.3268  -2.7874  -0.0060
 6EQ  CAL  C  CR16   0  -0.334  -4.9344  -1.5413  -0.0303
 6EQ  CAY  C  CR6    0   0.106  -4.1526  -0.3901   0.0463
 6EQ  CAX  C  CR6    0   0.085  -4.7828   0.9474   0.0431
 6EQ  CAJ  C  CR16   0  -0.310  -4.2805   1.9779   0.8399
 6EQ  CAF  C  CR16   0  -0.240  -4.8755   3.2310   0.8410
 6EQ  CAE  C  CR16   0  -0.267  -5.9850   3.4795   0.0436
 6EQ  CAG  C  CR16   0  -0.240  -6.4945   2.4626  -0.7533
 6EQ  CAK  C  CR16   0  -0.310  -5.8991   1.2096  -0.7534
 6EQ  H1   H  HCR6   0   0.274   2.1085   0.8127  -0.9243
 6EQ  H2   H  HOH1   0   0.458   5.4247   1.9997  -1.2991
 6EQ  H4   H  HCR6   0   0.249   5.9307  -1.8217   0.7537
 6EQ  H5   H  HCR6   0   0.258   3.6566  -2.6918   1.0387
 6EQ  H6   H  HNH1   0   0.414   1.4920  -2.4889   0.7107
 6EQ  H7   H  HNH1   0   0.414  -0.5076  -2.9049   0.4694
 6EQ  H8   H  HCR6   0   0.274  -2.1672   0.3941   0.1902
 6EQ  H9   H  HCR6   0   0.269  -2.4901  -3.8814   0.0996
 6EQ  H10  H  HCR6   0   0.260  -4.9321  -3.6830  -0.0548
 6EQ  H11  H  HCR6   0   0.253  -6.0128  -1.4680  -0.0828
 6EQ  H12  H  HCR6   0   0.255  -3.4275   1.7972   1.4822
 6EQ  H13  H  HCR6   0   0.258  -4.4744   4.0125   1.4732
 6EQ  H14  H  HCR6   0   0.257  -6.4484   4.4574   0.0429
 6EQ  H15  H  HCR6   0   0.258  -7.3560   2.6446  -1.3827
 6EQ  H16  H  HCR6   0   0.254  -6.2981   0.4338  -1.3951

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    1.479  0.020  1.479
 6EQ  CAM  CAN  aromatic  1.379  0.020  1.379
 6EQ  CAM  CAV  aromatic  1.404  0.020  1.404
 6EQ  CAN  CAZ  aromatic  1.391  0.020  1.391
 6EQ  CAP  CAY  aromatic  1.395  0.020  1.395
 6EQ  CAP  CAU  aromatic  1.394  0.020  1.394
 6EQ  OAC  CAS  deloc     1.274  0.020  1.274
 6EQ  NAR  CAV  single    1.393  0.020  1.393
 6EQ  NAR  CAT  single    1.369  0.020  1.369
 6EQ  CAY  CAL  aromatic  1.394  0.020  1.394
 6EQ  NAQ  CAU  single    1.396  0.020  1.396
 6EQ  NAQ  CAT  single    1.370  0.020  1.370
 6EQ  CAV  CAO  aromatic  1.390  0.020  1.390
 6EQ  CAZ  CAS  single    1.501  0.020  1.501
 6EQ  CAZ  CAW  aromatic  1.407  0.020  1.407
 6EQ  CAU  CAI  aromatic  1.397  0.020  1.397
 6EQ  CAT  OAB  double    1.217  0.020  1.217
 6EQ  CAS  OAA  deloc     1.235  0.020  1.235
 6EQ  CAL  CAH  aromatic  1.387  0.020  1.387
 6EQ  CAO  CAW  aromatic  1.398  0.020  1.398
 6EQ  CAW  OAD  single    1.330  0.020  1.330
 6EQ  CAI  CAH  aromatic  1.383  0.020  1.383
 6EQ  CAO  H1   single    0.930  0.020  1.080
 6EQ  OAD  H2   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  121.56  3.000
 6EQ  H1   CAO  CAW  118.55  3.000
 6EQ  CAV  CAO  CAW  119.89  3.000
 6EQ  CAZ  CAW  OAD  120.46  3.000
 6EQ  OAD  CAW  CAO  118.62  3.000
 6EQ  CAZ  CAW  CAO  120.92  3.000
 6EQ  H2   OAD  CAW  103.24  3.000
 6EQ  CAN  CAZ  CAS  121.63  3.000
 6EQ  CAS  CAZ  CAW  120.51  3.000
 6EQ  CAN  CAZ  CAW  117.86  3.000
 6EQ  OAA  CAS  OAC  124.95  3.000
 6EQ  OAA  CAS  CAZ  119.50  3.000
 6EQ  OAC  CAS  CAZ  115.55  3.000
 6EQ  H4   CAN  CAM  119.21  3.000
 6EQ  H4   CAN  CAZ  118.84  3.000
 6EQ  CAM  CAN  CAZ  121.95  3.000
 6EQ  H5   CAM  CAV  119.99  3.000
 6EQ  H5   CAM  CAN  120.16  3.000
 6EQ  CAV  CAM  CAN  119.85  3.000
 6EQ  NAR  CAV  CAM  116.00  3.000
 6EQ  NAR  CAV  CAO  124.46  3.000
 6EQ  CAM  CAV  CAO  119.54  3.000
 6EQ  H6   NAR  CAT  116.94  3.000
 6EQ  H6   NAR  CAV  114.15  3.000
 6EQ  CAT  NAR  CAV  128.85  3.000
 6EQ  NAQ  CAT  OAB  123.78  3.000
 6EQ  OAB  CAT  NAR  124.19  3.000
 6EQ  NAQ  CAT  NAR  112.03  3.000
 6EQ  H7   NAQ  CAU  114.46  3.000
 6EQ  H7   NAQ  CAT  117.26  3.000
 6EQ  CAU  NAQ  CAT  127.78  3.000
 6EQ  CAI  CAU  CAP  119.10  3.000
 6EQ  CAI  CAU  NAQ  116.81  3.000
 6EQ  CAP  CAU  NAQ  124.07  3.000
 6EQ  H8   CAP  CAY  119.20  3.000
 6EQ  H8   CAP  CAU  120.22  3.000
 6EQ  CAY  CAP  CAU  120.57  3.000
 6EQ  H9   CAI  CAH  119.87  3.000
 6EQ  H9   CAI  CAU  119.90  3.000
 6EQ  CAH  CAI  CAU  120.23  3.000
 6EQ  H10  CAH  CAL  119.86  3.000
 6EQ  H10  CAH  CAI  119.44  3.000
 6EQ  CAL  CAH  CAI  120.70  3.000
 6EQ  H11  CAL  CAY  120.38  3.000
 6EQ  H11  CAL  CAH  119.89  3.000
 6EQ  CAY  CAL  CAH  119.71  3.000
 6EQ  CAX  CAY  CAL  120.53  3.000
 6EQ  CAL  CAY  CAP  119.69  3.000
 6EQ  CAX  CAY  CAP  119.77  3.000
 6EQ  CAK  CAX  CAJ  118.34  3.000
 6EQ  CAK  CAX  CAY  120.79  3.000
 6EQ  CAJ  CAX  CAY  120.87  3.000
 6EQ  H12  CAJ  CAF  119.21  3.000
 6EQ  H12  CAJ  CAX  119.92  3.000
 6EQ  CAF  CAJ  CAX  120.86  3.000
 6EQ  H13  CAF  CAE  120.15  3.000
 6EQ  H13  CAF  CAJ  119.59  3.000
 6EQ  CAE  CAF  CAJ  120.26  3.000
 6EQ  H14  CAE  CAG  120.28  3.000
 6EQ  H14  CAE  CAF  120.28  3.000
 6EQ  CAG  CAE  CAF  119.44  3.000
 6EQ  H15  CAG  CAK  119.57  3.000
 6EQ  H15  CAG  CAE  120.17  3.000
 6EQ  CAK  CAG  CAE  120.26  3.000
 6EQ  H16  CAK  CAG  119.27  3.000
 6EQ  H16  CAK  CAX  119.87  3.000
 6EQ  CAG  CAK  CAX  120.85  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
 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_52  H7   NAQ  CAU  CAP  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  Var_01    OAC  CAS  CAZ  CAW   -0.18  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-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

