# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:41:19 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-(benzoylamino)-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(NC(=O)c2ccccc2)c1O
#
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
 1LR  1LR  '3-(benzoylamino)-2-hydroxybenzoic acid'  ligand  30  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1LR
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
 1LR  OAJ  O  OH1   0  -0.620   1.2864  -1.4979  -0.5554
 1LR  CAC  C  CR6   0   0.309   1.6740  -0.2992  -0.1241
 1LR  CAD  C  CR6   0  -0.222   3.0173   0.1108  -0.0858
 1LR  CAG  C  C     0   0.601   4.0477  -0.8291  -0.5461
 1LR  OAH  O  OH1   0  -0.580   5.2750  -0.3559  -0.5032
 1LR  OAI  O  O     0  -0.485   3.7950  -1.9587  -0.9368
 1LR  CAE  C  CR16  0  -0.277   3.3379   1.3909   0.3791
 1LR  CAF  C  CR16  0  -0.269   2.3453   2.2411   0.8143
 1LR  CAA  C  CR16  0  -0.277   1.0153   1.8301   0.7941
 1LR  CAB  C  CR6   0   0.295   0.6684   0.5760   0.3214
 1LR  NAK  N  NH1   0  -0.750  -0.6548   0.1157   0.2913
 1LR  CAL  C  C     0   0.527  -1.7282   0.8510  -0.0975
 1LR  OAM  O  O     0  -0.460  -1.6451   2.0068  -0.4742
 1LR  CAN  C  CR6   0  -0.046  -3.0399   0.1408  -0.0438
 1LR  CAO  C  CR16  0  -0.266  -4.0610   0.5885  -0.8802
 1LR  CAP  C  CR16  0  -0.242  -5.3013  -0.0291  -0.8622
 1LR  CAQ  C  CR16  0  -0.249  -5.5414  -1.0866   0.0064
 1LR  CAR  C  CR16  0  -0.240  -4.5347  -1.5251   0.8555
 1LR  CAS  C  CR16  0  -0.293  -3.2882  -0.9165   0.8302
 1LR  H1   H  HOH1  0   0.495   5.9046  -1.0267  -0.8088
 1LR  H2   H  HCR6  0   0.274   4.3688   1.7141   0.4074
 1LR  H3   H  HCR6  0   0.267   2.5960   3.2248   1.1855
 1LR  H4   H  HCR6  0   0.280   0.2487   2.4953   1.1639
 1LR  H5   H  HCR6  0   0.263  -3.8835   1.4161  -1.5538
 1LR  H6   H  HCR6  0   0.264  -6.0830   0.3175  -1.5251
 1LR  H7   H  HCR6  0   0.266  -6.5121  -1.5646   0.0245
 1LR  H8   H  HCR6  0   0.267  -4.7181  -2.3392   1.5441
 1LR  H9   H  HCR6  0   0.264  -2.5267  -1.2615   1.5187
 1LR  H10  H  HOH1  0   0.485   2.0895  -2.0077  -0.8014
 1LR  H11  H  HNH1  0   0.417  -0.7851  -0.8780   0.4059

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
 1LR  OAI  CAG  double    1.222  0.020  1.222
 1LR  CAE  CAF  aromatic  1.377  0.020  1.377
 1LR  CAE  CAD  aromatic  1.399  0.020  1.399
 1LR  CAG  OAH  single    1.316  0.020  1.316
 1LR  CAG  CAD  single    1.469  0.020  1.469
 1LR  CAF  CAA  aromatic  1.392  0.020  1.392
 1LR  CAD  CAC  aromatic  1.405  0.020  1.405
 1LR  CAA  CAB  aromatic  1.384  0.020  1.384
 1LR  CAC  CAB  aromatic  1.406  0.020  1.406
 1LR  CAC  OAJ  single    1.332  0.020  1.332
 1LR  CAB  NAK  single    1.401  0.020  1.401
 1LR  NAK  CAL  single    1.358  0.020  1.358
 1LR  OAM  CAL  double    1.218  0.020  1.218
 1LR  CAL  CAN  single    1.493  0.020  1.493
 1LR  CAS  CAN  aromatic  1.394  0.020  1.394
 1LR  CAS  CAR  aromatic  1.387  0.020  1.387
 1LR  CAN  CAO  aromatic  1.394  0.020  1.394
 1LR  CAR  CAQ  aromatic  1.388  0.020  1.388
 1LR  CAO  CAP  aromatic  1.386  0.020  1.386
 1LR  CAQ  CAP  aromatic  1.389  0.020  1.389
 1LR  OAH  H1   single    0.850  0.020  0.980
 1LR  CAE  H2   single    0.930  0.020  1.080
 1LR  CAF  H3   single    0.930  0.020  1.080
 1LR  CAA  H4   single    0.930  0.020  1.080
 1LR  CAO  H5   single    0.930  0.020  1.080
 1LR  CAP  H6   single    0.930  0.020  1.080
 1LR  CAQ  H7   single    0.930  0.020  1.080
 1LR  CAR  H8   single    0.930  0.020  1.080
 1LR  CAS  H9   single    0.930  0.020  1.080
 1LR  OAJ  H10  single    0.850  0.020  0.980
 1LR  NAK  H11  single    0.860  0.020  1.020

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
 1LR  H10  OAJ  CAC  108.08  3.000
 1LR  CAB  CAC  CAD  119.58  3.000
 1LR  CAB  CAC  OAJ  117.06  3.000
 1LR  CAD  CAC  OAJ  123.35  3.000
 1LR  CAE  CAD  CAG  121.93  3.000
 1LR  CAG  CAD  CAC  118.39  3.000
 1LR  CAE  CAD  CAC  119.68  3.000
 1LR  OAI  CAG  OAH  122.40  3.000
 1LR  OAH  CAG  CAD  114.45  3.000
 1LR  OAI  CAG  CAD  123.15  3.000
 1LR  H1   OAH  CAG  110.28  3.000
 1LR  H2   CAE  CAF  119.63  3.000
 1LR  H2   CAE  CAD  120.06  3.000
 1LR  CAF  CAE  CAD  120.30  3.000
 1LR  H3   CAF  CAA  119.68  3.000
 1LR  H3   CAF  CAE  120.21  3.000
 1LR  CAA  CAF  CAE  120.11  3.000
 1LR  H4   CAA  CAB  119.79  3.000
 1LR  H4   CAA  CAF  119.42  3.000
 1LR  CAB  CAA  CAF  120.78  3.000
 1LR  NAK  CAB  CAA  122.79  3.000
 1LR  NAK  CAB  CAC  117.66  3.000
 1LR  CAA  CAB  CAC  119.54  3.000
 1LR  H11  NAK  CAL  117.63  3.000
 1LR  H11  NAK  CAB  116.31  3.000
 1LR  CAL  NAK  CAB  125.08  3.000
 1LR  CAN  CAL  OAM  121.50  3.000
 1LR  CAN  CAL  NAK  115.26  3.000
 1LR  OAM  CAL  NAK  123.24  3.000
 1LR  CAS  CAN  CAO  119.29  3.000
 1LR  CAO  CAN  CAL  118.00  3.000
 1LR  CAS  CAN  CAL  122.68  3.000
 1LR  H5   CAO  CAP  119.73  3.000
 1LR  H5   CAO  CAN  119.95  3.000
 1LR  CAP  CAO  CAN  120.32  3.000
 1LR  H6   CAP  CAQ  120.13  3.000
 1LR  H6   CAP  CAO  119.74  3.000
 1LR  CAQ  CAP  CAO  120.13  3.000
 1LR  H7   CAQ  CAR  120.05  3.000
 1LR  H7   CAQ  CAP  120.11  3.000
 1LR  CAR  CAQ  CAP  119.84  3.000
 1LR  H8   CAR  CAS  119.60  3.000
 1LR  H8   CAR  CAQ  120.28  3.000
 1LR  CAS  CAR  CAQ  120.12  3.000
 1LR  H9   CAS  CAR  118.71  3.000
 1LR  H9   CAS  CAN  120.99  3.000
 1LR  CAR  CAS  CAN  120.28  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
 1LR  CONST_01  CAF  CAE  CAD  CAC    0.00   0.0  0
 1LR  CONST_02  CAF  CAA  CAB  CAC    0.00   0.0  0
 1LR  CONST_03  CAA  CAF  CAE  CAD    0.00   0.0  0
 1LR  CONST_04  CAA  CAB  CAC  CAD    0.00   0.0  0
 1LR  CONST_05  CAB  CAA  CAF  CAE    0.00   0.0  0
 1LR  CONST_06  CAB  CAC  CAD  CAE    0.00   0.0  0
 1LR  CONST_07  CAQ  CAR  CAS  CAN    0.00   0.0  0
 1LR  CONST_08  CAQ  CAP  CAO  CAN    0.00   0.0  0
 1LR  CONST_09  CAR  CAS  CAN  CAO    0.00   0.0  0
 1LR  CONST_10  CAR  CAQ  CAP  CAO    0.00   0.0  0
 1LR  CONST_11  CAS  CAN  CAO  CAP    0.00   0.0  0
 1LR  CONST_12  CAS  CAR  CAQ  CAP    0.00   0.0  0
 1LR  CONST_13  CAE  CAD  CAC  OAJ  180.00   0.0  0
 1LR  CONST_14  CAA  CAB  CAC  OAJ  180.00   0.0  0
 1LR  CONST_15  NAK  CAB  CAC  CAD  180.00   0.0  0
 1LR  CONST_16  CAF  CAE  CAD  CAG  180.00   0.0  0
 1LR  CONST_17  CAB  CAC  CAD  CAG  180.00   0.0  0
 1LR  CONST_18  NAK  CAB  CAA  CAF  180.00   0.0  0
 1LR  CONST_19  CAR  CAS  CAN  CAL  180.00   0.0  0
 1LR  CONST_20  CAP  CAO  CAN  CAL  180.00   0.0  0
 1LR  CONST_21  H2   CAE  CAD  CAC  180.00   0.0  0
 1LR  CONST_22  H4   CAA  CAB  CAC  180.00   0.0  0
 1LR  CONST_23  H3   CAF  CAE  CAD  180.00   0.0  0
 1LR  CONST_24  H8   CAR  CAS  CAN  180.00   0.0  0
 1LR  CONST_25  H6   CAP  CAO  CAN  180.00   0.0  0
 1LR  CONST_26  H9   CAS  CAN  CAO  180.00   0.0  0
 1LR  CONST_27  H7   CAQ  CAP  CAO  180.00   0.0  0
 1LR  CONST_28  H5   CAO  CAP  CAQ  180.00   0.0  0
 1LR  CONST_29  CAN  CAL  NAK  CAB  180.00   0.0  0
 1LR  CONST_33  OAM  CAL  NAK  CAB    0.00   0.0  0
 1LR  CONST_34  H1   OAH  CAG  CAD  180.00   0.0  0
 1LR  Var_01    OAI  CAG  CAD  CAC   -1.42  30.0  2
 1LR  Var_02    CAS  CAN  CAL  NAK   26.75  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
 1LR  plan-1  OAJ  0.020
 1LR  plan-1  CAC  0.020
 1LR  plan-1  CAD  0.020
 1LR  plan-1  CAG  0.020
 1LR  plan-1  CAE  0.020
 1LR  plan-1  CAF  0.020
 1LR  plan-1  CAA  0.020
 1LR  plan-1  CAB  0.020
 1LR  plan-1  NAK  0.020
 1LR  plan-1  H2   0.020
 1LR  plan-1  H3   0.020
 1LR  plan-1  H4   0.020
 1LR  plan-2  CAL  0.020
 1LR  plan-2  CAN  0.020
 1LR  plan-2  CAO  0.020
 1LR  plan-2  CAP  0.020
 1LR  plan-2  CAQ  0.020
 1LR  plan-2  CAR  0.020
 1LR  plan-2  CAS  0.020
 1LR  plan-2  H5   0.020
 1LR  plan-2  H6   0.020
 1LR  plan-2  H7   0.020
 1LR  plan-2  H8   0.020
 1LR  plan-2  H9   0.020
 1LR  plan-3  CAB  0.020
 1LR  plan-3  NAK  0.020
 1LR  plan-3  CAL  0.020
 1LR  plan-3  OAM  0.020
 1LR  plan-3  CAN  0.020
 1LR  plan-3  H11  0.020
 1LR  plan-4  CAD  0.020
 1LR  plan-4  CAG  0.020
 1LR  plan-4  OAH  0.020
 1LR  plan-4  OAI  0.020
 1LR  plan-4  H1   0.020

