# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:47:10 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  17  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.185   1.7696   0.0648   0.0469
 HJ7  C03   C  C      0   0.338   3.0532  -0.8136   0.1070
 HJ7  C06   C  C1     0  -0.445   0.5411  -0.5768  -0.4115
 HJ7  C07   C  C      0   0.081  -0.6380   0.0593  -0.5451
 HJ7  C08   C  C      0   0.391  -0.8927   1.5114  -0.2053
 HJ7  C11   C  CH2    0  -0.612  -1.8480  -0.6506  -1.0592
 HJ7  C12   C  C      0   0.406  -2.9130  -0.8037   0.0621
 HJ7  O01   O  O      0  -0.428   1.8306   1.2378   0.3719
 HJ7  O04   O  OC    -1  -0.593   4.1194  -0.1966   0.2493
 HJ7  O05   O  O      0  -0.582   2.8844  -2.0438   0.0159
 HJ7  O09   O  OC    -1  -0.599  -1.2426   1.7439   0.9638
 HJ7  O10   O  O      0  -0.607  -0.8177   2.3088  -1.1562
 HJ7  O13   O  OC    -1  -0.612  -3.9854  -0.1901  -0.0855
 HJ7  O14   O  O      0  -0.607  -2.5940  -1.5462   1.0084
 HJ7  H061  H  H      0   0.229   0.6058  -1.6218  -0.6859
 HJ7  H112  H  HCH2   0   0.226  -2.2628  -0.0845  -1.8966
 HJ7  H111  H  HCH2   0   0.230  -1.5698  -1.6417  -1.4282

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   deloc   1.245  0.020  1.245
 HJ7  O04  C03   deloc   1.240  0.020  1.240
 HJ7  C03  C02   single  1.557  0.020  1.557
 HJ7  C02  C06   single  1.460  0.020  1.460
 HJ7  C02  O01   double  1.219  0.020  1.219
 HJ7  C06  C07   double  1.346  0.020  1.346
 HJ7  C07  C11   single  1.494  0.020  1.494
 HJ7  C07  C08   single  1.513  0.020  1.513
 HJ7  C11  C12   single  1.554  0.020  1.554
 HJ7  O10  C08   deloc   1.243  0.020  1.243
 HJ7  C08  O09   deloc   1.242  0.020  1.242
 HJ7  O14  C12   deloc   1.244  0.020  1.244
 HJ7  C12  O13   deloc   1.244  0.020  1.244
 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

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   123.30  3.000
 HJ7  O01   C02  C03   119.44  3.000
 HJ7  C06   C02  C03   117.26  3.000
 HJ7  O05   C03  O04   128.07  3.000
 HJ7  O04   C03  C02   115.63  3.000
 HJ7  O05   C03  C02   116.30  3.000
 HJ7  H061  C06  C07   118.90  3.000
 HJ7  H061  C06  C02   116.98  3.000
 HJ7  C07   C06  C02   124.09  3.000
 HJ7  C11   C07  C08   113.39  3.000
 HJ7  C08   C07  C06   125.35  3.000
 HJ7  C11   C07  C06   121.26  3.000
 HJ7  O10   C08  O09   128.08  3.000
 HJ7  O09   C08  C07   116.00  3.000
 HJ7  O10   C08  C07   115.70  3.000
 HJ7  H111  C11  H112  107.91  3.000
 HJ7  H111  C11  C12   109.17  3.000
 HJ7  H112  C11  C12   110.11  3.000
 HJ7  H111  C11  C07   109.92  3.000
 HJ7  H112  C11  C07   108.97  3.000
 HJ7  C12   C11  C07   110.71  3.000
 HJ7  O14   C12  O13   127.26  3.000
 HJ7  O13   C12  C11   117.16  3.000
 HJ7  O14   C12  C11   115.58  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  Var_01  C11  C07  C06  C02   178.15   0.0  2
 HJ7  Var_02  C07  C06  C02  C03  -178.44  30.0  2
 HJ7  Var_03  O05  C03  C02  C06   -13.70  30.0  2
 HJ7  Var_04  C12  C11  C07  C06   111.92  30.0  3
 HJ7  Var_05  O10  C08  C07  C06    95.87  30.0  2
 HJ7  Var_06  O14  C12  C11  C07   -66.35  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-3  C07   0.020
 HJ7  plan-3  C08   0.020
 HJ7  plan-3  O09   0.020
 HJ7  plan-3  O10   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-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

