# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:40:07 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  26  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   0.537  -3.9509  -0.4428  -0.1201
 J1K  CB   C  C     0   0.532   1.6124   1.0547   0.2686
 J1K  C1   C  CR6   0  -0.083  -2.5067  -0.1102  -0.0122
 J1K  C2   C  CR16  0  -0.244  -2.1229   1.2214  -0.1553
 J1K  C3   C  CR16  0  -0.255  -0.7909   1.5788  -0.0571
 J1K  C4   C  CR6   0  -0.028   0.1846   0.6097   0.1642
 J1K  C5   C  CR16  0  -0.274  -0.2011  -0.7197   0.3142
 J1K  C6   C  CR16  0  -0.243  -1.5366  -1.0792   0.2297
 J1K  C7   C  CH2   0  -0.298   3.9592   0.3858  -0.0214
 J1K  C8   C  CH2   0  -0.174   4.7115  -0.8704   0.3583
 J1K  N1B  N  NH1   0  -0.643   2.5346   0.1385  -0.0572
 J1K  O1A  O  O     0  -0.434  -4.8099   0.3766  -0.3384
 J1K  O2A  O  OH1   0  -0.591  -4.1992  -1.7328   0.0474
 J1K  O2B  O  O     0  -0.486   1.8869   2.1915   0.6287
 J1K  O9   O  OH1   0  -0.673   4.4232  -1.8682  -0.5970
 J1K  H1   H  HCR6  0   0.271  -2.8677   1.9833  -0.3402
 J1K  H2   H  HCR6  0   0.268  -0.5075   2.6172  -0.1626
 J1K  H3   H  HCR6  0   0.265   0.5266  -1.4929   0.5234
 J1K  H4   H  HCR6  0   0.275  -1.8059  -2.1178   0.3592
 J1K  H5   H  HCH2  0   0.256   4.1698   1.1590   0.7154
 J1K  H6   H  HCH2  0   0.245   4.3089   0.7569  -0.9902
 J1K  H7   H  HCH2  0   0.213   5.7816  -0.6328   0.3917
 J1K  H8   H  HCH2  0   0.209   4.4123  -1.1785   1.3669
 J1K  H9   H  HNH1  0   0.403   2.2424  -0.7232  -0.4901
 J1K  H10  H  HOH1  0   0.490  -5.1504  -1.9009  -0.0311
 J1K  H11  H  HOH1  0   0.461   4.7729  -2.7055  -0.2798

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    1.224  0.020  1.224
 J1K  O9   C8   single    1.411  0.020  1.411
 J1K  C5   C6   aromatic  1.386  0.020  1.386
 J1K  C5   C4   aromatic  1.392  0.020  1.392
 J1K  CB   C4   single    1.499  0.020  1.499
 J1K  CB   N1B  single    1.340  0.020  1.340
 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    1.446  0.020  1.446
 J1K  O1A  CA   double    1.207  0.020  1.207
 J1K  C1   CA   single    1.486  0.020  1.486
 J1K  C1   C2   aromatic  1.393  0.020  1.393
 J1K  C3   C2   aromatic  1.383  0.020  1.383
 J1K  CA   O2A  single    1.324  0.020  1.324
 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  O2A  H10  single    0.850  0.020  0.980
 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  123.41  3.000
 J1K  O2A  CA   C1   113.03  3.000
 J1K  O1A  CA   C1   123.56  3.000
 J1K  O2B  CB   N1B  123.53  3.000
 J1K  N1B  CB   C4   115.81  3.000
 J1K  O2B  CB   C4   120.66  3.000
 J1K  C6   C1   C2   119.41  3.000
 J1K  C2   C1   CA   118.31  3.000
 J1K  C6   C1   CA   122.28  3.000
 J1K  H1   C2   C3   119.57  3.000
 J1K  H1   C2   C1   120.08  3.000
 J1K  C3   C2   C1   120.34  3.000
 J1K  H2   C3   C4   120.00  3.000
 J1K  H2   C3   C2   119.58  3.000
 J1K  C4   C3   C2   120.41  3.000
 J1K  C5   C4   C3   119.17  3.000
 J1K  C3   C4   CB   118.14  3.000
 J1K  C5   C4   CB   122.67  3.000
 J1K  H3   C5   C6   118.33  3.000
 J1K  H3   C5   C4   121.11  3.000
 J1K  C6   C5   C4   120.54  3.000
 J1K  H4   C6   C5   118.83  3.000
 J1K  H4   C6   C1   121.07  3.000
 J1K  C5   C6   C1   120.10  3.000
 J1K  H6   C7   H5   107.24  3.000
 J1K  H6   C7   N1B  110.53  3.000
 J1K  H5   C7   N1B  109.19  3.000
 J1K  H6   C7   C8   110.17  3.000
 J1K  H5   C7   C8   108.89  3.000
 J1K  N1B  C7   C8   110.73  3.000
 J1K  H8   C8   H7   107.41  3.000
 J1K  H8   C8   O9   111.62  3.000
 J1K  H7   C8   O9   111.91  3.000
 J1K  H8   C8   C7   109.18  3.000
 J1K  H7   C8   C7   108.24  3.000
 J1K  O9   C8   C7   108.40  3.000
 J1K  H9   N1B  C7   116.26  3.000
 J1K  H9   N1B  CB   119.31  3.000
 J1K  C7   N1B  CB   123.70  3.000
 J1K  H10  O2A  CA   110.05  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  H10  O2A  CA   C1   180.00   0.0  0
 J1K  CONST_18  O2B  CB   N1B  C7     0.00   0.0  0
 J1K  Var_01    O1A  CA   C1   C2     0.75  30.0  2
 J1K  Var_02    O2B  CB   C4   C3    25.79  30.0  2
 J1K  Var_03    C8   C7   N1B  CB   146.99  30.0  3
 J1K  Var_04    O9   C8   C7   N1B   59.48  30.0  1

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
 J1K  plan-3  H10  0.020

