# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:08:58 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(=C/C(=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
 HJ7  HJ7  '(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid'  ligand  20  14  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HJ7
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
 HJ7  C02   C  C     0   0.248   1.8273   0.1267  -0.1970
 HJ7  C03   C  C     0   0.493   3.0241  -0.7706   0.1435
 HJ7  C06   C  C1    0  -0.344   0.5720  -0.5819  -0.4792
 HJ7  C07   C  C     0   0.094  -0.6327  -0.0046  -0.4519
 HJ7  C08   C  C     0   0.494  -0.8548   1.4244  -0.0564
 HJ7  C11   C  CH2   0  -0.656  -1.8418  -0.7276  -0.9557
 HJ7  C12   C  C     0   0.572  -2.9949  -0.6984   0.0138
 HJ7  O01   O  O     0  -0.340   1.9637   1.3228  -0.2453
 HJ7  O04   O  OH1   0  -0.569   4.1142  -0.0670   0.3369
 HJ7  O05   O  O     0  -0.398   2.9310  -1.9666   0.2184
 HJ7  O09   O  OH1   0  -0.573  -0.4803   1.6886   1.1766
 HJ7  O10   O  O     0  -0.424  -1.3585   2.2116  -0.8159
 HJ7  O13   O  OH1   0  -0.585  -3.9695  -1.5062  -0.3672
 HJ7  O14   O  O     0  -0.430  -3.0289  -0.0137   1.0040
 HJ7  H061  H  H     0   0.298   0.6455  -1.6223  -0.7682
 HJ7  H112  H  HCH2  0   0.328  -2.1739  -0.2528  -1.8867
 HJ7  H111  H  HCH2  0   0.317  -1.5949  -1.7578  -1.2137
 HJ7  H1    H  HOH1  0   0.496   4.8590  -0.6498   0.5531
 HJ7  H2    H  HOH1  0   0.490  -0.6275   2.6256   1.3800
 HJ7  H3    H  HOH1  0   0.487  -4.7124  -1.4543   0.2537

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
 HJ7  O05  C03   double  1.202  0.020  1.202
 HJ7  O04  C03   single  1.312  0.020  1.312
 HJ7  C03  C02   single  1.534  0.020  1.534
 HJ7  C02  C06   single  1.469  0.020  1.469
 HJ7  C02  O01   double  1.205  0.020  1.205
 HJ7  C06  C07   double  1.336  0.020  1.336
 HJ7  C07  C11   single  1.496  0.020  1.496
 HJ7  C07  C08   single  1.499  0.020  1.499
 HJ7  C11  C12   single  1.507  0.020  1.507
 HJ7  O10  C08   double  1.204  0.020  1.204
 HJ7  C08  O09   single  1.315  0.020  1.315
 HJ7  O14  C12   double  1.204  0.020  1.204
 HJ7  C12  O13   single  1.322  0.020  1.322
 HJ7  C06  H061  single  0.930  0.020  1.080
 HJ7  C11  H112  single  0.970  0.020  1.090
 HJ7  C11  H111  single  0.970  0.020  1.090
 HJ7  O04  H1    single  0.850  0.020  0.980
 HJ7  O09  H2    single  0.850  0.020  0.980
 HJ7  O13  H3    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
 HJ7  O01   C02  C06   124.61  3.000
 HJ7  O01   C02  C03   120.08  3.000
 HJ7  C06   C02  C03   115.29  3.000
 HJ7  O05   C03  O04   126.08  3.000
 HJ7  O04   C03  C02   111.55  3.000
 HJ7  O05   C03  C02   122.37  3.000
 HJ7  H061  C06  C07   118.82  3.000
 HJ7  H061  C06  C02   117.20  3.000
 HJ7  C07   C06  C02   123.93  3.000
 HJ7  C11   C07  C08   115.44  3.000
 HJ7  C08   C07  C06   123.42  3.000
 HJ7  C11   C07  C06   120.87  3.000
 HJ7  O10   C08  O09   125.37  3.000
 HJ7  O09   C08  C07   113.36  3.000
 HJ7  O10   C08  C07   121.24  3.000
 HJ7  H111  C11  H112  106.07  3.000
 HJ7  H111  C11  C12   110.11  3.000
 HJ7  H112  C11  C12   107.83  3.000
 HJ7  H111  C11  C07   110.68  3.000
 HJ7  H112  C11  C07   108.75  3.000
 HJ7  C12   C11  C07   113.11  3.000
 HJ7  O14   C12  O13   124.30  3.000
 HJ7  O13   C12  C11   111.53  3.000
 HJ7  O14   C12  C11   124.16  3.000
 HJ7  H1    O04  C03   110.41  3.000
 HJ7  H2    O09  C08   110.33  3.000
 HJ7  H3    O13  C12   110.34  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
 HJ7  CONST_01  H1   O04  C03  C02  180.00   0.0  0
 HJ7  CONST_02  H2   O09  C08  C07  180.00   0.0  0
 HJ7  CONST_03  H3   O13  C12  C11  180.00   0.0  0
 HJ7  Var_01    C11  C07  C06  C02  170.34   0.0  2
 HJ7  Var_02    C07  C06  C02  C03  161.91  30.0  2
 HJ7  Var_03    O05  C03  C02  C06   -2.40  30.0  1
 HJ7  Var_04    C12  C11  C07  C06  130.25  30.0  3
 HJ7  Var_05    O10  C08  C07  C06  120.38  30.0  2
 HJ7  Var_06    O14  C12  C11  C07   10.13  30.0  3

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
 HJ7  plan-1  C02   0.020
 HJ7  plan-1  C03   0.020
 HJ7  plan-1  C06   0.020
 HJ7  plan-1  O01   0.020
 HJ7  plan-2  C02   0.020
 HJ7  plan-2  C03   0.020
 HJ7  plan-2  O04   0.020
 HJ7  plan-2  O05   0.020
 HJ7  plan-2  H1    0.020
 HJ7  plan-3  C07   0.020
 HJ7  plan-3  C08   0.020
 HJ7  plan-3  O09   0.020
 HJ7  plan-3  O10   0.020
 HJ7  plan-3  H2    0.020
 HJ7  plan-4  C11   0.020
 HJ7  plan-4  C12   0.020
 HJ7  plan-4  O13   0.020
 HJ7  plan-4  O14   0.020
 HJ7  plan-4  H3    0.020
 HJ7  plan-5  C02   0.020
 HJ7  plan-5  C06   0.020
 HJ7  plan-5  C07   0.020
 HJ7  plan-5  C08   0.020
 HJ7  plan-5  C11   0.020
 HJ7  plan-5  H061  0.020

