# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 23:43:39 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  20  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.561   1.2314   0.0521   1.8340
 TRC  O1   O  O     0  -0.441   0.5973   0.8875   2.4301
 TRC  O2   O  OH1   0  -0.592   2.3257  -0.5182   2.3190
 TRC  C2   C  CH2   0  -0.576   0.8905  -0.4576   0.4611
 TRC  C3   C  CH1   0  -0.376  -0.3826   0.1683  -0.0841
 TRC  C4   C  CH2   0  -0.583  -0.7069  -0.3429  -1.4909
 TRC  C5   C  C     0   0.558   0.2432   0.1701  -2.5421
 TRC  O3   O  O     0  -0.437   1.0136   1.0849  -2.3936
 TRC  O4   O  OH1   0  -0.590   0.1054  -0.4925  -3.6825
 TRC  C6   C  C     0   0.560  -1.5586  -0.1591   0.8109
 TRC  O5   O  O     0  -0.439  -1.6538  -1.1653   1.4677
 TRC  O6   O  OH1   0  -0.588  -2.5062   0.7657   0.7478
 TRC  HO2  H  HOH1  0   0.482   2.5241  -0.1654   3.1996
 TRC  H21  H  HCH2  0   0.305   1.7330  -0.2386  -0.1990
 TRC  H22  H  HCH2  0   0.290   0.8120  -1.5470   0.4955
 TRC  H3   H  HCH1  0   0.293  -0.2729   1.2536  -0.1277
 TRC  H41  H  HCH2  0   0.292  -0.7256  -1.4351  -1.5172
 TRC  H42  H  HCH2  0   0.316  -1.7077  -0.0177  -1.7939
 TRC  HO4  H  HOH1  0   0.483   0.6959  -0.1227  -4.3562
 TRC  HO6  H  HOH1  0   0.482  -3.2676   0.5001   1.2857

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   double  1.206  0.020  1.206
 TRC  C1  O2   single  1.326  0.020  1.326
 TRC  C1  C2   single  1.504  0.020  1.504
 TRC  O2  HO2  single  0.850  0.020  0.980
 TRC  C2  C3   single  1.520  0.020  1.520
 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  1.514  0.020  1.514
 TRC  C3  H3   single  0.970  0.020  1.090
 TRC  C4  C5   single  1.507  0.020  1.507
 TRC  C4  H41  single  0.970  0.020  1.090
 TRC  C4  H42  single  0.970  0.020  1.090
 TRC  C5  O3   double  1.205  0.020  1.205
 TRC  C5  O4   single  1.326  0.020  1.326
 TRC  O4  HO4  single  0.850  0.020  0.980
 TRC  C6  O5   double  1.205  0.020  1.205
 TRC  C6  O6   single  1.326  0.020  1.326
 TRC  O6  HO6  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
 TRC  C2   C1  O2   112.05  3.000
 TRC  C2   C1  O1   124.52  3.000
 TRC  O2   C1  O1   123.43  3.000
 TRC  HO2  O2  C1   110.17  3.000
 TRC  H22  C2  H21  105.92  3.000
 TRC  H22  C2  C3   111.20  3.000
 TRC  H21  C2  C3   110.28  3.000
 TRC  H22  C2  C1   109.00  3.000
 TRC  H21  C2  C1   108.00  3.000
 TRC  C3   C2  C1   112.20  3.000
 TRC  H3   C3  C6   108.47  3.000
 TRC  H3   C3  C4   108.44  3.000
 TRC  C6   C3  C4   107.84  3.000
 TRC  H3   C3  C2   109.85  3.000
 TRC  C6   C3  C2   110.47  3.000
 TRC  C4   C3  C2   111.68  3.000
 TRC  H42  C4  H41  105.94  3.000
 TRC  H42  C4  C5   106.39  3.000
 TRC  H41  C4  C5   109.53  3.000
 TRC  H42  C4  C3   110.40  3.000
 TRC  H41  C4  C3   111.06  3.000
 TRC  C5   C4  C3   113.18  3.000
 TRC  O4   C5  O3   123.48  3.000
 TRC  O4   C5  C4   111.36  3.000
 TRC  O3   C5  C4   125.14  3.000
 TRC  HO4  O4  C5   110.11  3.000
 TRC  O6   C6  O5   123.49  3.000
 TRC  O6   C6  C3   112.11  3.000
 TRC  O5   C6  C3   124.34  3.000
 TRC  HO6  O6  C6   110.12  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  CONST_01  HO2  O2  C1  O1    0.00   0.0  0
 TRC  CONST_02  HO6  O6  C6  C3  180.00   0.0  0
 TRC  CONST_03  HO4  O4  C5  C4  180.00   0.0  0
 TRC  Var_01    C4   C3  C2  C1  179.13  30.0  3
 TRC  Var_02    C3   C2  C1  O1   -1.90  30.0  3
 TRC  Var_03    C5   C4  C3  C2  -70.64  30.0  3
 TRC  Var_04    O5   C6  C3  C2  -29.94  30.0  3
 TRC  Var_05    O3   C5  C4  C3  -14.32  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-1  HO2  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-2  HO4  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
 TRC  plan-3  HO6  0.020

