# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 02:46:49 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(NC(=O)Nc2cccc(c2)c3ccccc3)ccc1O
#
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
 6EC  6EC  '5-{[([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 GRAND
;

data_comp_6EC
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
 6EC  OAX  O  OC    -1  -0.550  -4.1200  -2.3126   1.4884
 6EC  CAW  C  C      0   0.491  -4.8960  -1.8022   0.6770
 6EC  OAY  O  O      0  -0.630  -6.0284  -2.2769   0.3470
 6EC  CAS  C  CR6    0  -0.279  -4.5116  -0.5113  -0.0024
 6EC  CAR  C  CR16   0  -0.317  -3.3018   0.1069   0.2920
 6EC  CAT  C  CR6    0   0.348  -5.3892   0.0862  -0.9280
 6EC  OAZ  O  OH1    0  -0.659  -6.5607  -0.4742  -1.2218
 6EC  CAU  C  CR16   0  -0.356  -5.0179   1.2866  -1.5384
 6EC  CAV  C  CR16   0  -0.292  -3.7979   1.8692  -1.2498
 6EC  CAQ  C  CR6    0   0.323  -2.9272   1.2890  -0.3288
 6EC  NAO  N  NH1    0  -0.786  -1.7135   1.9393  -0.0213
 6EC  CAN  C  C      0   0.720  -0.4953   1.3297  -0.0874
 6EC  OAP  O  O      0  -0.502  -0.3555   0.1457  -0.3430
 6EC  NAM  N  NH1    0  -0.795   0.5434   2.1854   0.1774
 6EC  CAI  C  CR6    0   0.402   1.9064   1.9056   0.2490
 6EC  CAH  C  CR16   0  -0.394   2.4735   0.6544   0.0066
 6EC  CAJ  C  CR16   0  -0.365   2.7458   2.9730   0.5854
 6EC  CAK  C  CR16   0  -0.229   4.1123   2.7850   0.6800
 6EC  CAL  C  CR16   0  -0.338   4.6750   1.5391   0.4462
 6EC  CAG  C  CR6    0   0.112   3.8529   0.4662   0.1090
 6EC  CAC  C  C      0   0.086   4.4273  -0.8745  -0.1338
 6EC  CAB  C  C1     0  -0.310   3.7520  -2.0272   0.2728
 6EC  CAA  C  C1     0  -0.240   4.2927  -3.2850   0.0500
 6EC  CAF  C  C1     0  -0.268   5.5219  -3.4157  -0.5828
 6EC  CAE  C  C1     0  -0.239   6.2040  -2.2773  -0.9924
 6EC  CAD  C  C1     0  -0.311   5.6617  -1.0200  -0.7702
 6EC  H2   H  HCR6   0   0.253  -2.6547  -0.3509   1.0276
 6EC  H3   H  HOH1   0   0.459  -6.5684  -1.3170  -0.6375
 6EC  H4   H  HCR6   0   0.254  -5.6870   1.7541  -2.2502
 6EC  H5   H  HCR6   0   0.263  -3.5190   2.7926  -1.7436
 6EC  H6   H  HNH1   0   0.404  -1.7516   2.9433   0.0618
 6EC  H7   H  HNH1   0   0.410   0.3042   3.1417   0.3917
 6EC  H8   H  HCR6   0   0.279   1.8479  -0.1753  -0.2777
 6EC  H9   H  HCR6   0   0.269   2.3231   3.9525   0.7770
 6EC  H10  H  HCR6   0   0.259   4.7442   3.6213   0.9492
 6EC  H11  H  HCR6   0   0.252   5.7435   1.4020   0.5490
 6EC  H12  H  H      0   0.253   2.8030  -1.9426   0.7880
 6EC  H13  H  H      0   0.258   3.7547  -4.1653   0.3775
 6EC  H14  H  H      0   0.257   5.9447  -4.3967  -0.7556
 6EC  H15  H  H      0   0.257   7.1587  -2.3677  -1.4945
 6EC  H16  H  H      0   0.254   6.1974  -0.1436  -1.1136

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
 6EC  CAA  CAF  aromatic  1.389  0.020  1.389
 6EC  CAA  CAB  aromatic  1.387  0.020  1.387
 6EC  CAF  CAE  aromatic  1.389  0.020  1.389
 6EC  CAB  CAC  aromatic  1.396  0.020  1.396
 6EC  CAE  CAD  aromatic  1.387  0.020  1.387
 6EC  OAY  CAW  deloc     1.272  0.020  1.272
 6EC  CAC  CAD  aromatic  1.396  0.020  1.396
 6EC  CAC  CAG  single    1.479  0.020  1.479
 6EC  CAW  OAX  deloc     1.233  0.020  1.233
 6EC  CAW  CAS  single    1.509  0.020  1.509
 6EC  CAH  CAG  aromatic  1.396  0.020  1.396
 6EC  CAH  CAI  aromatic  1.395  0.020  1.395
 6EC  CAG  CAL  aromatic  1.393  0.020  1.393
 6EC  CAR  CAS  aromatic  1.390  0.020  1.390
 6EC  CAR  CAQ  aromatic  1.387  0.020  1.387
 6EC  NAM  CAI  single    1.393  0.020  1.393
 6EC  NAM  CAN  single    1.372  0.020  1.372
 6EC  NAO  CAQ  single    1.411  0.020  1.411
 6EC  NAO  CAN  single    1.364  0.020  1.364
 6EC  CAS  CAT  aromatic  1.408  0.020  1.408
 6EC  CAI  CAJ  aromatic  1.399  0.020  1.399
 6EC  CAQ  CAV  aromatic  1.394  0.020  1.394
 6EC  CAN  OAP  double    1.219  0.020  1.219
 6EC  CAL  CAK  aromatic  1.387  0.020  1.387
 6EC  CAT  OAZ  single    1.331  0.020  1.331
 6EC  CAT  CAU  aromatic  1.397  0.020  1.397
 6EC  CAJ  CAK  aromatic  1.383  0.020  1.383
 6EC  CAV  CAU  aromatic  1.382  0.020  1.382
 6EC  CAR  H2   single    0.930  0.020  1.080
 6EC  OAZ  H3   single    0.850  0.020  0.980
 6EC  CAU  H4   single    0.930  0.020  1.080
 6EC  CAV  H5   single    0.930  0.020  1.080
 6EC  NAO  H6   single    0.860  0.020  1.020
 6EC  NAM  H7   single    0.860  0.020  1.020
 6EC  CAH  H8   single    0.930  0.020  1.080
 6EC  CAJ  H9   single    0.930  0.020  1.080
 6EC  CAK  H10  single    0.930  0.020  1.080
 6EC  CAL  H11  single    0.930  0.020  1.080
 6EC  CAB  H12  single    0.930  0.020  1.080
 6EC  CAA  H13  single    0.930  0.020  1.080
 6EC  CAF  H14  single    0.930  0.020  1.080
 6EC  CAE  H15  single    0.930  0.020  1.080
 6EC  CAD  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
 6EC  CAS  CAW  OAY  115.43  3.000
 6EC  CAS  CAW  OAX  119.35  3.000
 6EC  OAY  CAW  OAX  125.22  3.000
 6EC  CAT  CAS  CAR  119.52  3.000
 6EC  CAT  CAS  CAW  120.01  3.000
 6EC  CAR  CAS  CAW  120.46  3.000
 6EC  H2   CAR  CAQ  120.25  3.000
 6EC  H2   CAR  CAS  118.46  3.000
 6EC  CAQ  CAR  CAS  121.29  3.000
 6EC  CAU  CAT  OAZ  119.94  3.000
 6EC  CAU  CAT  CAS  119.08  3.000
 6EC  OAZ  CAT  CAS  120.98  3.000
 6EC  H3   OAZ  CAT  103.10  3.000
 6EC  H4   CAU  CAV  120.04  3.000
 6EC  H4   CAU  CAT  119.60  3.000
 6EC  CAV  CAU  CAT  120.36  3.000
 6EC  H5   CAV  CAQ  119.67  3.000
 6EC  H5   CAV  CAU  119.41  3.000
 6EC  CAQ  CAV  CAU  120.92  3.000
 6EC  NAO  CAQ  CAV  119.31  3.000
 6EC  CAV  CAQ  CAR  118.81  3.000
 6EC  NAO  CAQ  CAR  121.85  3.000
 6EC  H6   NAO  CAN  118.87  3.000
 6EC  H6   NAO  CAQ  116.40  3.000
 6EC  CAN  NAO  CAQ  123.49  3.000
 6EC  NAM  CAN  OAP  124.02  3.000
 6EC  OAP  CAN  NAO  123.13  3.000
 6EC  NAM  CAN  NAO  112.84  3.000
 6EC  H7   NAM  CAI  114.29  3.000
 6EC  H7   NAM  CAN  116.93  3.000
 6EC  CAI  NAM  CAN  128.71  3.000
 6EC  CAJ  CAI  CAH  118.83  3.000
 6EC  CAJ  CAI  NAM  116.49  3.000
 6EC  CAH  CAI  NAM  124.67  3.000
 6EC  H8   CAH  CAG  119.30  3.000
 6EC  H8   CAH  CAI  120.04  3.000
 6EC  CAG  CAH  CAI  120.66  3.000
 6EC  H9   CAJ  CAK  119.75  3.000
 6EC  H9   CAJ  CAI  119.87  3.000
 6EC  CAK  CAJ  CAI  120.38  3.000
 6EC  H10  CAK  CAL  119.95  3.000
 6EC  H10  CAK  CAJ  119.28  3.000
 6EC  CAL  CAK  CAJ  120.77  3.000
 6EC  H11  CAL  CAG  120.54  3.000
 6EC  H11  CAL  CAK  119.89  3.000
 6EC  CAG  CAL  CAK  119.55  3.000
 6EC  CAC  CAG  CAL  120.58  3.000
 6EC  CAL  CAG  CAH  119.80  3.000
 6EC  CAC  CAG  CAH  119.61  3.000
 6EC  CAD  CAC  CAB  118.31  3.000
 6EC  CAD  CAC  CAG  120.84  3.000
 6EC  CAB  CAC  CAG  120.85  3.000
 6EC  H12  CAB  CAA  119.26  3.000
 6EC  H12  CAB  CAC  119.85  3.000
 6EC  CAA  CAB  CAC  120.88  3.000
 6EC  H13  CAA  CAF  120.09  3.000
 6EC  H13  CAA  CAB  119.67  3.000
 6EC  CAF  CAA  CAB  120.24  3.000
 6EC  H14  CAF  CAE  120.26  3.000
 6EC  H14  CAF  CAA  120.27  3.000
 6EC  CAE  CAF  CAA  119.47  3.000
 6EC  H15  CAE  CAD  119.66  3.000
 6EC  H15  CAE  CAF  120.10  3.000
 6EC  CAD  CAE  CAF  120.24  3.000
 6EC  H16  CAD  CAE  119.29  3.000
 6EC  H16  CAD  CAC  119.83  3.000
 6EC  CAE  CAD  CAC  120.87  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
 6EC  CONST_01  CAV  CAQ  CAR  CAS    0.00   0.0  0
 6EC  CONST_02  CAV  CAU  CAT  CAS    0.00   0.0  0
 6EC  CONST_03  CAU  CAT  CAS  CAR    0.00   0.0  0
 6EC  CONST_04  CAU  CAV  CAQ  CAR    0.00   0.0  0
 6EC  CONST_05  CAQ  CAR  CAS  CAT    0.00   0.0  0
 6EC  CONST_06  CAQ  CAV  CAU  CAT    0.00   0.0  0
 6EC  CONST_07  CAC  CAG  CAH  CAI  180.00   0.0  0
 6EC  CONST_08  CAL  CAG  CAH  CAI    0.00   0.0  0
 6EC  CONST_09  CAL  CAK  CAJ  CAI    0.00   0.0  0
 6EC  CONST_12  CAK  CAL  CAG  CAH    0.00   0.0  0
 6EC  CONST_13  CAK  CAJ  CAI  CAH    0.00   0.0  0
 6EC  CONST_14  CAG  CAH  CAI  CAJ    0.00   0.0  0
 6EC  CONST_15  CAG  CAL  CAK  CAJ    0.00   0.0  0
 6EC  CONST_16  CAC  CAG  CAL  CAK  180.00   0.0  0
 6EC  CONST_19  CAA  CAB  CAC  CAG  180.00   0.0  0
 6EC  CONST_20  CAE  CAD  CAC  CAG  180.00   0.0  0
 6EC  CONST_21  CAF  CAA  CAB  CAC    0.00   0.0  0
 6EC  CONST_22  CAF  CAE  CAD  CAC    0.00   0.0  0
 6EC  CONST_23  CAE  CAF  CAA  CAB    0.00   0.0  0
 6EC  CONST_24  CAE  CAD  CAC  CAB    0.00   0.0  0
 6EC  CONST_25  CAD  CAE  CAF  CAA    0.00   0.0  0
 6EC  CONST_26  CAD  CAC  CAB  CAA    0.00   0.0  0
 6EC  CONST_27  CAQ  CAR  CAS  CAW  180.00   0.0  0
 6EC  CONST_28  CAU  CAT  CAS  CAW  180.00   0.0  0
 6EC  CONST_29  NAO  CAQ  CAR  CAS  180.00   0.0  0
 6EC  CONST_30  OAZ  CAT  CAS  CAR  180.00   0.0  0
 6EC  CONST_31  CAV  CAU  CAT  OAZ  180.00   0.0  0
 6EC  CONST_32  NAO  CAQ  CAV  CAU  180.00   0.0  0
 6EC  CONST_33  CAG  CAH  CAI  NAM  180.00   0.0  0
 6EC  CONST_34  CAK  CAJ  CAI  NAM  180.00   0.0  0
 6EC  CONST_35  H4   CAU  CAT  CAS  180.00   0.0  0
 6EC  CONST_36  H5   CAV  CAQ  CAR  180.00   0.0  0
 6EC  CONST_37  H2   CAR  CAS  CAT  180.00   0.0  0
 6EC  CONST_38  H10  CAK  CAJ  CAI  180.00   0.0  0
 6EC  CONST_39  H11  CAL  CAG  CAH  180.00   0.0  0
 6EC  CONST_40  H9   CAJ  CAI  CAH  180.00   0.0  0
 6EC  CONST_41  H8   CAH  CAI  CAJ  180.00   0.0  0
 6EC  CONST_42  H12  CAB  CAC  CAG    0.00   0.0  0
 6EC  CONST_43  H16  CAD  CAC  CAG    0.00   0.0  0
 6EC  CONST_44  H13  CAA  CAB  CAC  180.00   0.0  0
 6EC  CONST_45  H15  CAE  CAD  CAC  180.00   0.0  0
 6EC  CONST_46  H14  CAF  CAA  CAB  180.00   0.0  0
 6EC  CONST_49  CAH  CAI  NAM  CAN    0.00   0.0  0
 6EC  CONST_50  CAJ  CAI  NAM  CAN  180.00   0.0  0
 6EC  CONST_52  H7   NAM  CAI  CAH  180.00   0.0  0
 6EC  CONST_53  OAP  CAN  NAO  CAQ    0.00   0.0  0
 6EC  CONST_54  CAI  NAM  CAN  OAP    0.00   0.0  0
 6EC  CONST_55  NAM  CAN  NAO  CAQ  180.00   0.0  0
 6EC  CONST_56  CAI  NAM  CAN  NAO  180.00   0.0  0
 6EC  Var_01    CAR  CAS  CAW  OAX   -0.70  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
 6EC  plan-1  CAW  0.020
 6EC  plan-1  CAS  0.020
 6EC  plan-1  CAR  0.020
 6EC  plan-1  CAT  0.020
 6EC  plan-1  OAZ  0.020
 6EC  plan-1  CAU  0.020
 6EC  plan-1  CAV  0.020
 6EC  plan-1  CAQ  0.020
 6EC  plan-1  NAO  0.020
 6EC  plan-1  H2   0.020
 6EC  plan-1  H4   0.020
 6EC  plan-1  H5   0.020
 6EC  plan-2  OAX  0.020
 6EC  plan-2  CAW  0.020
 6EC  plan-2  OAY  0.020
 6EC  plan-2  CAS  0.020
 6EC  plan-3  NAM  0.020
 6EC  plan-3  CAI  0.020
 6EC  plan-3  CAH  0.020
 6EC  plan-3  CAJ  0.020
 6EC  plan-3  CAK  0.020
 6EC  plan-3  CAL  0.020
 6EC  plan-3  CAG  0.020
 6EC  plan-3  CAC  0.020
 6EC  plan-3  H8   0.020
 6EC  plan-3  H9   0.020
 6EC  plan-3  H10  0.020
 6EC  plan-3  H11  0.020
 6EC  plan-4  CAG  0.020
 6EC  plan-4  CAC  0.020
 6EC  plan-4  CAB  0.020
 6EC  plan-4  CAA  0.020
 6EC  plan-4  CAF  0.020
 6EC  plan-4  CAE  0.020
 6EC  plan-4  CAD  0.020
 6EC  plan-4  H12  0.020
 6EC  plan-4  H13  0.020
 6EC  plan-4  H14  0.020
 6EC  plan-4  H15  0.020
 6EC  plan-4  H16  0.020
 6EC  plan-5  CAQ  0.020
 6EC  plan-5  NAO  0.020
 6EC  plan-5  CAN  0.020
 6EC  plan-5  OAP  0.020
 6EC  plan-5  NAM  0.020
 6EC  plan-5  CAI  0.020
 6EC  plan-5  H6   0.020
 6EC  plan-5  H7   0.020

