# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:08:54 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-(2-hydroxyethylcarbamoyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNC(=O)c1ccc(cc1)C(O)=O
#
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
 J1K  J1K  '4-(2-hydroxyethylcarbamoyl)benzoic acid'  ligand  25  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J1K
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
 J1K  CA   C  C      0   0.400  -3.9725  -0.5560  -0.1458
 J1K  CB   C  C      0   0.523   1.6238   1.0284   0.2588
 J1K  C1   C  CR6    0  -0.098  -2.5037  -0.1565  -0.0437
 J1K  C2   C  CR16   0  -0.279  -2.1226   1.1825  -0.0835
 J1K  C3   C  CR16   0  -0.259  -0.7904   1.5485   0.0176
 J1K  C4   C  CR6    0  -0.043   0.2019   0.5788   0.1436
 J1K  C5   C  CR16   0  -0.281  -0.1746  -0.7625   0.1909
 J1K  C6   C  CR16   0  -0.274  -1.5105  -1.1210   0.0998
 J1K  C7   C  CH2    0  -0.303   3.9773   0.3724  -0.0626
 J1K  C8   C  CH2    0  -0.167   4.7065  -0.8495   0.4529
 J1K  N1B  N  NH1    0  -0.643   2.5525   0.1394  -0.1285
 J1K  O1A  O  O      0  -0.589  -4.7937   0.3733  -0.2567
 J1K  O2A  O  OC    -1  -0.589  -4.2199  -1.7759  -0.1080
 J1K  O2B  O  O      0  -0.493   1.8995   2.1457   0.6789
 J1K  O9   O  OH1    0  -0.673   4.4598  -1.9221  -0.4301
 J1K  H1   H  HCR6   0   0.248  -2.8800   1.9471  -0.1907
 J1K  H2   H  HCR6   0   0.252  -0.5183   2.5957  -0.0089
 J1K  H3   H  HCR6   0   0.248   0.5623  -1.5444   0.3278
 J1K  H4   H  HCR6   0   0.249  -1.7856  -2.1659   0.1479
 J1K  H5   H  HCH2   0   0.255   4.1688   1.2067   0.6092
 J1K  H6   H  HCH2   0   0.243   4.3652   0.6527  -1.0471
 J1K  H7   H  HCH2   0   0.209   5.7753  -0.6110   0.5171
 J1K  H8   H  HCH2   0   0.207   4.3594  -1.0728   1.4686
 J1K  H9   H  HNH1   0   0.400   2.2596  -0.7089  -0.5853
 J1K  H11  H  HOH1   0   0.459   4.8049  -2.7282  -0.0360

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
 J1K  O2B  CB   double    1.225  0.020  1.225
 J1K  O9   C8   single    1.411  0.020  1.411
 J1K  C5   C6   aromatic  1.386  0.020  1.386
 J1K  C5   C4   aromatic  1.394  0.020  1.394
 J1K  CB   C4   single    1.496  0.020  1.496
 J1K  CB   N1B  single    1.343  0.020  1.343
 J1K  C6   C1   aromatic  1.392  0.020  1.392
 J1K  C4   C3   aromatic  1.393  0.020  1.393
 J1K  C8   C7   single    1.513  0.020  1.513
 J1K  N1B  C7   single    1.445  0.020  1.445
 J1K  O1A  CA   deloc     1.245  0.020  1.245
 J1K  C1   CA   single    1.526  0.020  1.526
 J1K  C1   C2   aromatic  1.393  0.020  1.393
 J1K  C3   C2   aromatic  1.385  0.020  1.385
 J1K  CA   O2A  deloc     1.245  0.020  1.245
 J1K  C2   H1   single    0.930  0.020  1.080
 J1K  C3   H2   single    0.930  0.020  1.080
 J1K  C5   H3   single    0.930  0.020  1.080
 J1K  C6   H4   single    0.930  0.020  1.080
 J1K  C7   H5   single    0.970  0.020  1.090
 J1K  C7   H6   single    0.970  0.020  1.090
 J1K  C8   H7   single    0.970  0.020  1.090
 J1K  C8   H8   single    0.970  0.020  1.090
 J1K  N1B  H9   single    0.860  0.020  1.020
 J1K  O9   H11  single    0.850  0.020  0.980

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
 J1K  O2A  CA   O1A  127.07  3.000
 J1K  O2A  CA   C1   116.48  3.000
 J1K  O1A  CA   C1   116.45  3.000
 J1K  O2B  CB   N1B  123.16  3.000
 J1K  N1B  CB   C4   115.87  3.000
 J1K  O2B  CB   C4   120.97  3.000
 J1K  C6   C1   C2   118.29  3.000
 J1K  C2   C1   CA   120.89  3.000
 J1K  C6   C1   CA   120.83  3.000
 J1K  H1   C2   C3   119.60  3.000
 J1K  H1   C2   C1   119.40  3.000
 J1K  C3   C2   C1   121.01  3.000
 J1K  H2   C3   C4   119.78  3.000
 J1K  H2   C3   C2   119.71  3.000
 J1K  C4   C3   C2   120.51  3.000
 J1K  C5   C4   C3   118.71  3.000
 J1K  C3   C4   CB   118.35  3.000
 J1K  C5   C4   CB   122.91  3.000
 J1K  H3   C5   C6   118.51  3.000
 J1K  H3   C5   C4   121.01  3.000
 J1K  C6   C5   C4   120.46  3.000
 J1K  H4   C6   C5   119.48  3.000
 J1K  H4   C6   C1   119.51  3.000
 J1K  C5   C6   C1   121.02  3.000
 J1K  H6   C7   H5   107.25  3.000
 J1K  H6   C7   N1B  110.47  3.000
 J1K  H5   C7   N1B  108.99  3.000
 J1K  H6   C7   C8   110.02  3.000
 J1K  H5   C7   C8   108.90  3.000
 J1K  N1B  C7   C8   111.12  3.000
 J1K  H8   C8   H7   107.36  3.000
 J1K  H8   C8   O9   111.69  3.000
 J1K  H7   C8   O9   111.85  3.000
 J1K  H8   C8   C7   109.11  3.000
 J1K  H7   C8   C7   108.29  3.000
 J1K  O9   C8   C7   108.44  3.000
 J1K  H9   N1B  C7   116.32  3.000
 J1K  H9   N1B  CB   119.16  3.000
 J1K  C7   N1B  CB   124.19  3.000
 J1K  H11  O9   C8   108.55  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
 J1K  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 J1K  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 J1K  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 J1K  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 J1K  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 J1K  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 J1K  CONST_07  C5   C6   C1   CA   180.00   0.0  0
 J1K  CONST_08  C3   C2   C1   CA   180.00   0.0  0
 J1K  CONST_09  C6   C5   C4   CB   180.00   0.0  0
 J1K  CONST_10  C2   C3   C4   CB   180.00   0.0  0
 J1K  CONST_11  H3   C5   C6   C1   180.00   0.0  0
 J1K  CONST_12  H2   C3   C2   C1   180.00   0.0  0
 J1K  CONST_13  H4   C6   C1   C2   180.00   0.0  0
 J1K  CONST_14  H1   C2   C3   C4   180.00   0.0  0
 J1K  CONST_15  C7   N1B  CB   C4   180.00   0.0  0
 J1K  CONST_16  H9   N1B  CB   C4     0.00   0.0  0
 J1K  CONST_17  O2B  CB   N1B  C7     0.00   0.0  0
 J1K  Var_01    O1A  CA   C1   C2    -0.41  30.0  2
 J1K  Var_02    O2B  CB   C4   C3    24.30  30.0  2
 J1K  Var_03    C8   C7   N1B  CB   137.30  30.0  3
 J1K  Var_04    O9   C8   C7   N1B   60.38  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
 J1K  plan-1  CA   0.020
 J1K  plan-1  CB   0.020
 J1K  plan-1  C1   0.020
 J1K  plan-1  C2   0.020
 J1K  plan-1  C3   0.020
 J1K  plan-1  C4   0.020
 J1K  plan-1  C5   0.020
 J1K  plan-1  C6   0.020
 J1K  plan-1  H1   0.020
 J1K  plan-1  H2   0.020
 J1K  plan-1  H3   0.020
 J1K  plan-1  H4   0.020
 J1K  plan-2  CB   0.020
 J1K  plan-2  C4   0.020
 J1K  plan-2  C7   0.020
 J1K  plan-2  N1B  0.020
 J1K  plan-2  O2B  0.020
 J1K  plan-2  H9   0.020
 J1K  plan-3  CA   0.020
 J1K  plan-3  C1   0.020
 J1K  plan-3  O1A  0.020
 J1K  plan-3  O2A  0.020

