# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:25:14 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  17  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  -0.547  -3.0138  -0.6561   1.3438
 NQM  C7   C  C1     0  -0.355   1.9571   0.7644   0.0702
 NQM  C6   C  C      0   0.356   1.3858  -1.6505  -0.0049
 NQM  C5   C  C      0  -0.069   1.0286  -0.1828   0.2336
 NQM  C4   C  CH2    0  -0.605  -0.3801   0.0418   0.6672
 NQM  C3   C  C      0   0.382   1.8536   2.2604   0.2365
 NQM  C2   C  C      0   0.276  -1.3727  -0.4097  -0.3669
 NQM  C1   C  C      0   0.274  -2.7879  -0.8333   0.1321
 NQM  O10  O  O      0  -0.403   2.5450  -1.9288  -0.3757
 NQM  O2   O  OC    -1  -0.610  -3.5514  -1.2910  -0.7286
 NQM  O3   O  O      0  -0.423  -1.1222  -0.3926  -1.5496
 NQM  O4   O  O      0  -0.599   0.8716   2.7583   0.8294
 NQM  O5   O  OC    -1  -0.651   2.8047   2.9010  -0.2609
 NQM  O9   O  OC    -1  -0.796   0.4668  -2.4679   0.2010
 NQM  H1   H  H      0   0.214   2.9336   0.4205  -0.2580
 NQM  H2   H  HCH2   0   0.249  -0.5856  -0.4674   1.6100
 NQM  H3   H  HCH2   0   0.308  -0.5560   1.1044   0.8545

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  deloc   1.248  0.020  1.248
 NQM  C6   C5  single  1.529  0.020  1.529
 NQM  C6   O9  deloc   1.247  0.020  1.247
 NQM  O4   C3  deloc   1.251  0.020  1.251
 NQM  C7   C5  double  1.336  0.020  1.336
 NQM  C7   C3  single  1.509  0.020  1.509
 NQM  C5   C4  single  1.491  0.020  1.491
 NQM  C3   O5  deloc   1.250  0.020  1.250
 NQM  O3   C2  double  1.209  0.020  1.209
 NQM  C4   C2  single  1.503  0.020  1.503
 NQM  C2   C1  single  1.559  0.020  1.559
 NQM  C1   O1  deloc   1.245  0.020  1.245
 NQM  C1   O2  deloc   1.238  0.020  1.238
 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

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   114.14  3.000
 NQM  H1   C7  C5   115.92  3.000
 NQM  C3   C7  C5   129.91  3.000
 NQM  O9   C6  O10  125.96  3.000
 NQM  O9   C6  C5   115.55  3.000
 NQM  O10  C6  C5   118.49  3.000
 NQM  C4   C5  C6   114.24  3.000
 NQM  C4   C5  C7   125.82  3.000
 NQM  C6   C5  C7   119.93  3.000
 NQM  H3   C4  H2   105.98  3.000
 NQM  H3   C4  C2   107.68  3.000
 NQM  H2   C4  C2   109.27  3.000
 NQM  H3   C4  C5   110.38  3.000
 NQM  H2   C4  C5   111.04  3.000
 NQM  C2   C4  C5   112.25  3.000
 NQM  O5   C3  O4   125.61  3.000
 NQM  O5   C3  C7   114.33  3.000
 NQM  O4   C3  C7   120.06  3.000
 NQM  O3   C2  C1   120.33  3.000
 NQM  C1   C2  C4   117.44  3.000
 NQM  O3   C2  C4   122.14  3.000
 NQM  O2   C1  C2   115.95  3.000
 NQM  O2   C1  O1   128.11  3.000
 NQM  C2   C1  O1   115.94  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  Var_01  C3   C7  C5  C6   179.74   0.0  2
 NQM  Var_02  O3   C2  C1  O1  -170.95  30.0  2
 NQM  Var_03  O10  C6  C5  C7    -1.35  30.0  2
 NQM  Var_04  C2   C4  C5  C7   119.20  30.0  3
 NQM  Var_05  O4   C3  C7  C5    14.48  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-3  C7   0.020
 NQM  plan-3  C3   0.020
 NQM  plan-3  O4   0.020
 NQM  plan-3  O5   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-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

