# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 00:06:35 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  29  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  -0.668   1.2149  -1.4980  -0.2752
 1LR  CAC  C  CR6    0   0.277   1.6134  -0.2491  -0.0535
 1LR  CAD  C  CR6    0  -0.269   2.9736   0.0824  -0.0175
 1LR  CAG  C  C      0   0.502   3.9949  -1.0000  -0.2399
 1LR  OAH  O  OC    -1  -0.543   5.1938  -0.7227  -0.2117
 1LR  OAI  O  O      0  -0.636   3.5190  -2.1661  -0.4479
 1LR  CAE  C  CR16   0  -0.304   3.3499   1.4023   0.2229
 1LR  CAF  C  CR16   0  -0.274   2.3919   2.3763   0.4254
 1LR  CAA  C  CR16   0  -0.318   1.0359   2.0538   0.3889
 1LR  CAB  C  CR6    0   0.287   0.6344   0.7471   0.1474
 1LR  NAK  N  NH1    0  -0.745  -0.6903   0.2959   0.0973
 1LR  CAL  C  C      0   0.521  -1.8341   1.0164   0.0964
 1LR  OAM  O  O      0  -0.469  -1.8760   2.2366   0.1150
 1LR  CAN  C  CR6    0  -0.038  -3.0872   0.2024   0.0510
 1LR  CAO  C  CR16   0  -0.267  -4.2108   0.7620  -0.5548
 1LR  CAP  C  CR16   0  -0.242  -5.3994   0.0523  -0.6169
 1LR  CAQ  C  CR16   0  -0.251  -5.4849  -1.2152  -0.0542
 1LR  CAR  C  CR16   0  -0.240  -4.3761  -1.7698   0.5698
 1LR  CAS  C  CR16   0  -0.296  -3.1810  -1.0666   0.6203
 1LR  H2   H  HCR6   0   0.247   4.4020   1.6540   0.2523
 1LR  H3   H  HCR6   0   0.247   2.6839   3.4004   0.6158
 1LR  H4   H  HCR6   0   0.276   0.3034   2.8283   0.5474
 1LR  H5   H  HCR6   0   0.261  -4.1514   1.7513  -0.9891
 1LR  H6   H  HCR6   0   0.264  -6.2615   0.4896  -1.1030
 1LR  H7   H  HCR6   0   0.265  -6.4154  -1.7664  -0.0954
 1LR  H8   H  HCR6   0   0.266  -4.4415  -2.7489   1.0254
 1LR  H9   H  HCR6   0   0.262  -2.3379  -1.5094   1.1362
 1LR  H10  H  HOH1   0   0.470   2.1279  -2.0095  -0.3884
 1LR  H11  H  HNH1   0   0.416  -0.7745  -0.6997  -0.0457

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  deloc     1.277  0.020  1.277
 1LR  CAE  CAF  aromatic  1.381  0.020  1.381
 1LR  CAE  CAD  aromatic  1.393  0.020  1.393
 1LR  CAG  OAH  deloc     1.231  0.020  1.231
 1LR  CAG  CAD  single    1.505  0.020  1.505
 1LR  CAF  CAA  aromatic  1.394  0.020  1.394
 1LR  CAD  CAC  aromatic  1.400  0.020  1.400
 1LR  CAA  CAB  aromatic  1.388  0.020  1.388
 1LR  CAC  CAB  aromatic  1.411  0.020  1.411
 1LR  CAC  OAJ  single    1.330  0.020  1.330
 1LR  CAB  NAK  single    1.400  0.020  1.400
 1LR  NAK  CAL  single    1.352  0.020  1.352
 1LR  OAM  CAL  double    1.221  0.020  1.221
 1LR  CAL  CAN  single    1.495  0.020  1.495
 1LR  CAS  CAN  aromatic  1.394  0.020  1.394
 1LR  CAS  CAR  aromatic  1.388  0.020  1.388
 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  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  102.38  3.000
 1LR  CAB  CAC  CAD  120.20  3.000
 1LR  CAB  CAC  OAJ  118.62  3.000
 1LR  CAD  CAC  OAJ  121.18  3.000
 1LR  CAE  CAD  CAG  121.57  3.000
 1LR  CAG  CAD  CAC  119.02  3.000
 1LR  CAE  CAD  CAC  119.40  3.000
 1LR  OAI  CAG  OAH  124.93  3.000
 1LR  OAH  CAG  CAD  119.72  3.000
 1LR  OAI  CAG  CAD  115.35  3.000
 1LR  H2   CAE  CAF  120.42  3.000
 1LR  H2   CAE  CAD  119.18  3.000
 1LR  CAF  CAE  CAD  120.40  3.000
 1LR  H3   CAF  CAA  119.08  3.000
 1LR  H3   CAF  CAE  120.41  3.000
 1LR  CAA  CAF  CAE  120.51  3.000
 1LR  H4   CAA  CAB  120.36  3.000
 1LR  H4   CAA  CAF  119.41  3.000
 1LR  CAB  CAA  CAF  120.23  3.000
 1LR  NAK  CAB  CAA  125.67  3.000
 1LR  NAK  CAB  CAC  115.07  3.000
 1LR  CAA  CAB  CAC  119.26  3.000
 1LR  H11  NAK  CAL  117.07  3.000
 1LR  H11  NAK  CAB  113.69  3.000
 1LR  CAL  NAK  CAB  128.95  3.000
 1LR  CAN  CAL  OAM  121.05  3.000
 1LR  CAN  CAL  NAK  114.77  3.000
 1LR  OAM  CAL  NAK  124.17  3.000
 1LR  CAS  CAN  CAO  119.26  3.000
 1LR  CAO  CAN  CAL  118.06  3.000
 1LR  CAS  CAN  CAL  122.66  3.000
 1LR  H5   CAO  CAP  119.82  3.000
 1LR  H5   CAO  CAN  119.82  3.000
 1LR  CAP  CAO  CAN  120.35  3.000
 1LR  H6   CAP  CAQ  120.10  3.000
 1LR  H6   CAP  CAO  119.78  3.000
 1LR  CAQ  CAP  CAO  120.12  3.000
 1LR  H7   CAQ  CAR  120.03  3.000
 1LR  H7   CAQ  CAP  120.14  3.000
 1LR  CAR  CAQ  CAP  119.83  3.000
 1LR  H8   CAR  CAS  119.69  3.000
 1LR  H8   CAR  CAQ  120.18  3.000
 1LR  CAS  CAR  CAQ  120.13  3.000
 1LR  H9   CAS  CAR  118.73  3.000
 1LR  H9   CAS  CAN  120.95  3.000
 1LR  CAR  CAS  CAN  120.30  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_30  CAL  NAK  CAB  CAC  180.00   0.0  0
 1LR  CONST_31  CAL  NAK  CAB  CAA    0.00   0.0  0
 1LR  CONST_32  H11  NAK  CAB  CAC    0.00   0.0  0
 1LR  CONST_33  OAM  CAL  NAK  CAB    0.00   0.0  0
 1LR  Var_01    OAI  CAG  CAD  CAC   -0.06  30.0  2
 1LR  Var_02    CAS  CAN  CAL  NAK   31.08  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

