# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:15:54 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: propane-1,2,3-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(CC(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
 TRC  TRC  'propane-1,2,3-tricarboxylic acid'  ligand  17  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 GRAND
;

data_comp_TRC
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
 TRC  C1   C  C      0   0.404   1.2925   0.0384   1.8651
 TRC  O1   O  O      0  -0.611   0.7136   1.0304   2.3529
 TRC  O2   O  OC    -1  -0.644   2.2284  -0.5968   2.4024
 TRC  C2   C  CH2    0  -0.563   0.8577  -0.4390   0.4715
 TRC  C3   C  CH1    0  -0.304  -0.4172   0.1844  -0.0652
 TRC  C4   C  CH2    0  -0.562  -0.7371  -0.3155  -1.4773
 TRC  C5   C  C      0   0.399   0.2834   0.0531  -2.5672
 TRC  O3   O  O      0  -0.617   0.8490   1.1625  -2.4768
 TRC  O4   O  OC    -1  -0.631   0.4398  -0.7711  -3.4949
 TRC  C6   C  C      0   0.414  -1.6334  -0.0963   0.8289
 TRC  O5   O  O      0  -0.630  -1.6816  -1.1994   1.4159
 TRC  O6   O  OC    -1  -0.643  -2.5314   0.7761   0.8569
 TRC  H21  H  HCH2   0   0.212   1.6843  -0.2279  -0.2180
 TRC  H22  H  HCH2   0   0.194   0.7638  -1.5287   0.4870
 TRC  H3   H  HCH1   0   0.172  -0.2834   1.2669  -0.1246
 TRC  H41  H  HCH2   0   0.191  -0.8812  -1.4005  -1.4643
 TRC  H42  H  HCH2   0   0.218  -1.7005   0.1099  -1.7891

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
 TRC  C1  O1   deloc   1.248  0.020  1.248
 TRC  C1  O2   deloc   1.252  0.020  1.252
 TRC  C1  C2   single  1.536  0.020  1.536
 TRC  C2  C3   single  1.517  0.020  1.517
 TRC  C2  H21  single  0.970  0.020  1.090
 TRC  C2  H22  single  0.970  0.020  1.090
 TRC  C3  C4   single  1.532  0.020  1.532
 TRC  C3  C6   single  1.535  0.020  1.535
 TRC  C3  H3   single  0.970  0.020  1.090
 TRC  C4  C5   single  1.538  0.020  1.538
 TRC  C4  H41  single  0.970  0.020  1.090
 TRC  C4  H42  single  0.970  0.020  1.090
 TRC  C5  O3   deloc   1.249  0.020  1.249
 TRC  C5  O4   deloc   1.251  0.020  1.251
 TRC  C6  O5   deloc   1.250  0.020  1.250
 TRC  C6  O6   deloc   1.252  0.020  1.252

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
 TRC  C2   C1  O2   116.31  3.000
 TRC  C2   C1  O1   118.06  3.000
 TRC  O2   C1  O1   125.60  3.000
 TRC  H22  C2  H21  105.39  3.000
 TRC  H22  C2  C3   110.01  3.000
 TRC  H21  C2  C3   109.38  3.000
 TRC  H22  C2  C1   108.73  3.000
 TRC  H21  C2  C1   107.29  3.000
 TRC  C3   C2  C1   115.54  3.000
 TRC  H3   C3  C6   108.05  3.000
 TRC  H3   C3  C4   107.39  3.000
 TRC  C6   C3  C4   108.17  3.000
 TRC  H3   C3  C2   108.87  3.000
 TRC  C6   C3  C2   112.61  3.000
 TRC  C4   C3  C2   111.56  3.000
 TRC  H42  C4  H41  105.77  3.000
 TRC  H42  C4  C5   106.73  3.000
 TRC  H41  C4  C5   109.48  3.000
 TRC  H42  C4  C3   108.57  3.000
 TRC  H41  C4  C3   109.88  3.000
 TRC  C5   C4  C3   115.88  3.000
 TRC  O4   C5  O3   125.63  3.000
 TRC  O4   C5  C4   116.79  3.000
 TRC  O3   C5  C4   117.53  3.000
 TRC  O6   C6  O5   125.20  3.000
 TRC  O6   C6  C3   116.98  3.000
 TRC  O5   C6  C3   117.72  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
 TRC  Var_01  C4  C3  C2  C1  177.88  30.0  3
 TRC  Var_02  C3  C2  C1  O1  -11.22  30.0  3
 TRC  Var_03  C5  C4  C3  C2  -63.85  30.0  3
 TRC  Var_04  O5  C6  C3  C2  -34.32  30.0  3
 TRC  Var_05  O3  C5  C4  C3  -35.04  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
 TRC  plan-1  C1  0.020
 TRC  plan-1  O1  0.020
 TRC  plan-1  O2  0.020
 TRC  plan-1  C2  0.020
 TRC  plan-2  C4  0.020
 TRC  plan-2  C5  0.020
 TRC  plan-2  O3  0.020
 TRC  plan-2  O4  0.020
 TRC  plan-3  C3  0.020
 TRC  plan-3  C6  0.020
 TRC  plan-3  O5  0.020
 TRC  plan-3  O6  0.020

