# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 13:07:24 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C(CC(=O)C(O)=O)\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
 NQM  NQM  '(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid'  ligand  20  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NQM
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
 NQM  O1   O  O     0  -0.292  -2.9585   0.2684   1.3318
 NQM  C7   C  C1    0  -0.326   1.6742   0.6582  -0.0643
 NQM  C6   C  C     0   0.528   1.9880  -1.7121   0.2067
 NQM  C5   C  C     0   0.025   1.1192  -0.4963   0.3137
 NQM  C4   C  CH2   0  -0.693  -0.2900  -0.6112   0.8151
 NQM  C3   C  C     0   0.581   0.9471   1.9448  -0.0771
 NQM  C2   C  C     0   0.359  -1.2883  -0.3489  -0.2808
 NQM  C1   C  C     0   0.442  -2.6340   0.2243   0.1757
 NQM  O10  O  O     0  -0.344   3.1684  -1.6754  -0.0315
 NQM  O2   O  OH1   0  -0.649  -3.3609   0.6206  -0.8441
 NQM  O3   O  O     0  -0.325  -1.1053  -0.6198  -1.4355
 NQM  O4   O  O     0  -0.478  -0.2512   2.0723   0.0344
 NQM  O5   O  OH1   0  -0.554   1.7777   2.9602  -0.2397
 NQM  O9   O  OH1   0  -0.674   1.3081  -2.8309   0.3852
 NQM  H1   H  H     0   0.315   2.7053   0.6806  -0.3921
 NQM  H2   H  HCH2  0   0.327  -0.4968  -1.6113   1.2023
 NQM  H3   H  HCH2  0   0.324  -0.4500   0.0672   1.6518
 NQM  H4   H  HOH1  0   0.472  -4.2119   0.9695  -0.5368
 NQM  H5   H  HOH1  0   0.491   1.2882   3.7966  -0.2511
 NQM  H6   H  HOH1  0   0.471   1.8963  -3.5960   0.2959

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
 NQM  O10  C6  double  1.205  0.020  1.205
 NQM  C6   C5  single  1.498  0.020  1.498
 NQM  C6   O9  single  1.321  0.020  1.321
 NQM  O4   C3  double  1.210  0.020  1.210
 NQM  C7   C5  double  1.336  0.020  1.336
 NQM  C7   C3  single  1.478  0.020  1.478
 NQM  C5   C4  single  1.500  0.020  1.500
 NQM  C3   O5  single  1.322  0.020  1.322
 NQM  O3   C2  double  1.200  0.020  1.200
 NQM  C4   C2  single  1.506  0.020  1.506
 NQM  C2   C1  single  1.532  0.020  1.532
 NQM  C1   O1  double  1.202  0.020  1.202
 NQM  C1   O2  single  1.314  0.020  1.314
 NQM  C7   H1  single  0.930  0.020  1.080
 NQM  C4   H2  single  0.970  0.020  1.090
 NQM  C4   H3  single  0.970  0.020  1.090
 NQM  O2   H4  single  0.850  0.020  0.980
 NQM  O5   H5  single  0.850  0.020  0.980
 NQM  O9   H6  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
 NQM  H1   C7  C3   116.62  3.000
 NQM  H1   C7  C5   119.97  3.000
 NQM  C3   C7  C5   123.41  3.000
 NQM  O9   C6  O10  123.82  3.000
 NQM  O9   C6  C5   112.28  3.000
 NQM  O10  C6  C5   123.89  3.000
 NQM  C4   C5  C6   120.43  3.000
 NQM  C4   C5  C7   123.45  3.000
 NQM  C6   C5  C7   116.12  3.000
 NQM  H3   C4  H2   105.68  3.000
 NQM  H3   C4  C2   110.70  3.000
 NQM  H2   C4  C2   106.98  3.000
 NQM  H3   C4  C5   110.31  3.000
 NQM  H2   C4  C5   111.50  3.000
 NQM  C2   C4  C5   111.49  3.000
 NQM  O5   C3  O4   123.54  3.000
 NQM  O5   C3  C7   111.14  3.000
 NQM  O4   C3  C7   125.31  3.000
 NQM  O3   C2  C1   120.34  3.000
 NQM  C1   C2  C4   115.51  3.000
 NQM  O3   C2  C4   124.05  3.000
 NQM  O2   C1  C2   111.57  3.000
 NQM  O2   C1  O1   125.90  3.000
 NQM  C2   C1  O1   122.52  3.000
 NQM  H4   O2  C1   110.38  3.000
 NQM  H5   O5  C3   110.30  3.000
 NQM  H6   O9  C6   110.10  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
 NQM  CONST_01  H4   O2  C1  O1    0.00   0.0  0
 NQM  CONST_02  H5   O5  C3  C7  180.00   0.0  0
 NQM  CONST_03  H6   O9  C6  C5  180.00   0.0  0
 NQM  Var_01    C3   C7  C5  C6  177.43   0.0  2
 NQM  Var_02    O3   C2  C1  O1  165.23  30.0  2
 NQM  Var_03    O10  C6  C5  C7    9.56  30.0  2
 NQM  Var_04    C2   C4  C5  C7   68.63  30.0  3
 NQM  Var_05    O4   C3  C7  C5  -12.63  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
 NQM  plan-1  C4   0.020
 NQM  plan-1  C2   0.020
 NQM  plan-1  C1   0.020
 NQM  plan-1  O3   0.020
 NQM  plan-2  C6   0.020
 NQM  plan-2  C5   0.020
 NQM  plan-2  O10  0.020
 NQM  plan-2  O9   0.020
 NQM  plan-2  H6   0.020
 NQM  plan-3  C7   0.020
 NQM  plan-3  C3   0.020
 NQM  plan-3  O4   0.020
 NQM  plan-3  O5   0.020
 NQM  plan-3  H5   0.020
 NQM  plan-4  O1   0.020
 NQM  plan-4  C2   0.020
 NQM  plan-4  C1   0.020
 NQM  plan-4  O2   0.020
 NQM  plan-4  H4   0.020
 NQM  plan-5  C7   0.020
 NQM  plan-5  C6   0.020
 NQM  plan-5  C5   0.020
 NQM  plan-5  C4   0.020
 NQM  plan-5  C3   0.020
 NQM  plan-5  H1   0.020

