# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:08:20 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (1E)-prop-1-ene-1,2,3-tricarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-]C(=O)C\C(=C/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
 TRA  TRA  (1E)-prop-1-ene-1,2,3-tricarboxylate  ligand  15  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRA
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
 TRA  CA   C  C1     0  -0.460   0.5935  -1.4158  -0.0004
 TRA  CB   C  C      0  -0.002  -0.3140  -0.4545   0.2151
 TRA  CG   C  CH2    0  -0.655  -0.0396   0.8984   0.7857
 TRA  CAC  C  C      0   0.382   2.0798  -1.4324   0.2642
 TRA  CBC  C  C      0   0.386  -1.7865  -0.7545  -0.0631
 TRA  CGC  C  C      0   0.411  -0.5129   2.0384  -0.1291
 TRA  OA1  O  O      0  -0.599   2.7008  -0.3634   0.4496
 TRA  OA2  O  OC    -1  -0.629   2.5934  -2.5751   0.2677
 TRA  OB1  O  O      0  -0.612  -2.0652  -1.7099  -0.8180
 TRA  OB2  O  OC    -1  -0.609  -2.6121  -0.0173   0.5147
 TRA  OG1  O  O      0  -0.618  -0.6021   1.7918  -1.3493
 TRA  OG2  O  OC    -1  -0.640  -0.7235   3.1445   0.4142
 TRA  HA   H  H      0   0.196   0.2128  -2.3525  -0.3968
 TRA  HG1  H  HCH2   0   0.247   1.0319   1.0156   0.9491
 TRA  HG2  H  HCH2   0   0.202  -0.5247   0.9990   1.7601

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
 TRA  CA   CB   double  1.339  0.020  1.339
 TRA  CA   CAC  single  1.510  0.020  1.510
 TRA  CA   HA   single  0.930  0.020  1.080
 TRA  CB   CG   single  1.494  0.020  1.494
 TRA  CB   CBC  single  1.528  0.020  1.528
 TRA  CG   CGC  single  1.536  0.020  1.536
 TRA  CG   HG1  single  0.970  0.020  1.090
 TRA  CG   HG2  single  0.970  0.020  1.090
 TRA  CAC  OA1  deloc   1.250  0.020  1.250
 TRA  CAC  OA2  deloc   1.253  0.020  1.253
 TRA  CBC  OB1  deloc   1.249  0.020  1.249
 TRA  CBC  OB2  deloc   1.249  0.020  1.249
 TRA  CGC  OG1  deloc   1.248  0.020  1.248
 TRA  CGC  OG2  deloc   1.250  0.020  1.250

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
 TRA  HA   CA   CAC  113.55  3.000
 TRA  HA   CA   CB   116.12  3.000
 TRA  CAC  CA   CB   130.29  3.000
 TRA  CBC  CB   CG   115.11  3.000
 TRA  CBC  CB   CA   118.85  3.000
 TRA  CG   CB   CA   125.95  3.000
 TRA  HG2  CG   HG1  107.02  3.000
 TRA  HG2  CG   CGC  109.01  3.000
 TRA  HG1  CG   CGC  108.20  3.000
 TRA  HG2  CG   CB   110.02  3.000
 TRA  HG1  CG   CB   109.59  3.000
 TRA  CGC  CG   CB   112.83  3.000
 TRA  OA2  CAC  OA1  125.16  3.000
 TRA  OA2  CAC  CA   114.46  3.000
 TRA  OA1  CAC  CA   120.37  3.000
 TRA  OB2  CBC  OB1  125.72  3.000
 TRA  OB2  CBC  CB   115.91  3.000
 TRA  OB1  CBC  CB   118.36  3.000
 TRA  OG2  CGC  OG1  125.99  3.000
 TRA  OG2  CGC  CG   116.72  3.000
 TRA  OG1  CGC  CG   117.23  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
 TRA  Var_01  CAC  CA   CB  CG    0.68   0.0  2
 TRA  Var_02  CGC  CG   CB  CA  124.04  30.0  3
 TRA  Var_03  OB1  CBC  CB  CA  -19.98  30.0  2
 TRA  Var_04  OA1  CAC  CA  CB  -17.39  30.0  2
 TRA  Var_05  OG1  CGC  CG  CB  -24.95  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
 TRA  plan-1  CA   0.020
 TRA  plan-1  CAC  0.020
 TRA  plan-1  OA1  0.020
 TRA  plan-1  OA2  0.020
 TRA  plan-2  CB   0.020
 TRA  plan-2  CBC  0.020
 TRA  plan-2  OB1  0.020
 TRA  plan-2  OB2  0.020
 TRA  plan-3  CG   0.020
 TRA  plan-3  CGC  0.020
 TRA  plan-3  OG1  0.020
 TRA  plan-3  OG2  0.020
 TRA  plan-4  CA   0.020
 TRA  plan-4  CB   0.020
 TRA  plan-4  CG   0.020
 TRA  plan-4  CAC  0.020
 TRA  plan-4  CBC  0.020
 TRA  plan-4  HA   0.020

