# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:44:44 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2R)-butane-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](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
 HCT  HCT  '(2R)-butane-1,2,4-tricarboxylic acid'  ligand  23  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HCT
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
 HCT  C1   C  C     0   0.559   2.9438  -0.5469  -0.2323
 HCT  C2   C  CH2   0  -0.576   1.5885  -1.0384   0.1927
 HCT  C3   C  CH1   0  -0.364   0.4631  -0.1132  -0.2456
 HCT  C4   C  CH2   0  -0.425  -0.8851  -0.6830   0.2213
 HCT  C5   C  CH2   0  -0.589  -2.0830   0.0787  -0.3237
 HCT  C6   C  C     0   0.557  -3.3948  -0.5791   0.0061
 HCT  C7   C  C     0   0.556   0.6629   1.2684   0.3347
 HCT  O1   O  O     0  -0.440   3.1432   0.4961  -0.8054
 HCT  O2   O  OH1   0  -0.592   3.9073  -1.3960   0.0968
 HCT  O3   O  O     0  -0.443  -3.5251  -1.5889   0.6518
 HCT  O4   O  OH1   0  -0.596  -4.4217   0.0921  -0.5055
 HCT  O5   O  OH1   0  -0.588   0.3283   2.2363  -0.5076
 HCT  O6   O  O     0  -0.446   1.0335   1.4738   1.4645
 HCT  H2   H  HCH2  0   0.300   1.4299  -2.0342  -0.2294
 HCT  H2A  H  HCH2  0   0.291   1.5865  -1.1711   1.2780
 HCT  H3   H  HCH1  0   0.280   0.4528  -0.0476  -1.3362
 HCT  H4   H  HCH2  0   0.258  -0.9359  -1.7212  -0.1125
 HCT  H4A  H  HCH2  0   0.248  -0.9126  -0.7075   1.3130
 HCT  H5   H  HCH2  0   0.286  -2.1234   1.1030   0.0571
 HCT  H5A  H  HCH2  0   0.284  -2.0139   0.1731  -1.4116
 HCT  HO2  H  HOH1  0   0.482   4.7677  -1.0518  -0.1868
 HCT  HO4  H  HOH1  0   0.480  -5.2524  -0.3531  -0.2811
 HCT  HO5  H  HOH1  0   0.479   0.4172   3.0981  -0.0725

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
 HCT  C1  C2   single  1.503  0.020  1.503
 HCT  C1  O1   double  1.207  0.020  1.207
 HCT  C1  O2   single  1.326  0.020  1.326
 HCT  C2  C3   single  1.521  0.020  1.521
 HCT  C3  C4   single  1.536  0.020  1.536
 HCT  C3  C7   single  1.512  0.020  1.512
 HCT  C4  C5   single  1.521  0.020  1.521
 HCT  C5  C6   single  1.504  0.020  1.504
 HCT  C6  O3   double  1.206  0.020  1.206
 HCT  C6  O4   single  1.329  0.020  1.329
 HCT  C7  O5   single  1.326  0.020  1.326
 HCT  C7  O6   double  1.207  0.020  1.207
 HCT  C2  H2   single  0.970  0.020  1.090
 HCT  C2  H2A  single  0.970  0.020  1.090
 HCT  C3  H3   single  0.970  0.020  1.090
 HCT  C4  H4   single  0.970  0.020  1.090
 HCT  C4  H4A  single  0.970  0.020  1.090
 HCT  C5  H5   single  0.970  0.020  1.090
 HCT  C5  H5A  single  0.970  0.020  1.090
 HCT  O2  HO2  single  0.850  0.020  0.980
 HCT  O4  HO4  single  0.850  0.020  0.980
 HCT  O5  HO5  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
 HCT  O2   C1  O1  123.47  3.000
 HCT  O2   C1  C2  112.07  3.000
 HCT  O1   C1  C2  124.47  3.000
 HCT  H2A  C2  H2  105.81  3.000
 HCT  H2A  C2  C3  111.00  3.000
 HCT  H2   C2  C3  109.60  3.000
 HCT  H2A  C2  C1  108.78  3.000
 HCT  H2   C2  C1  108.64  3.000
 HCT  C3   C2  C1  112.75  3.000
 HCT  H3   C3  C7  109.24  3.000
 HCT  H3   C3  C4  108.50  3.000
 HCT  C7   C3  C4  109.77  3.000
 HCT  H3   C3  C2  109.33  3.000
 HCT  C7   C3  C2  110.33  3.000
 HCT  C4   C3  C2  109.64  3.000
 HCT  H4A  C4  H4  106.44  3.000
 HCT  H4A  C4  C5  110.46  3.000
 HCT  H4   C4  C5  109.27  3.000
 HCT  H4A  C4  C3  109.52  3.000
 HCT  H4   C4  C3  107.49  3.000
 HCT  C5   C4  C3  113.37  3.000
 HCT  H5A  C5  H5  105.52  3.000
 HCT  H5A  C5  C6  108.11  3.000
 HCT  H5   C5  C6  107.52  3.000
 HCT  H5A  C5  C4  110.48  3.000
 HCT  H5   C5  C4  111.93  3.000
 HCT  C6   C5  C4  112.92  3.000
 HCT  O4   C6  O3  123.06  3.000
 HCT  O4   C6  C5  111.63  3.000
 HCT  O3   C6  C5  125.31  3.000
 HCT  O6   C7  O5  123.23  3.000
 HCT  O6   C7  C3  123.75  3.000
 HCT  O5   C7  C3  112.95  3.000
 HCT  HO2  O2  C1  110.18  3.000
 HCT  HO4  O4  C6  109.96  3.000
 HCT  HO5  O5  C7  109.91  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
 HCT  CONST_01  HO2  O2  C1  C2  180.00   0.0  0
 HCT  CONST_02  HO5  O5  C7  C3  180.00   0.0  0
 HCT  CONST_03  HO4  O4  C6  C5  180.00   0.0  0
 HCT  Var_01    O1   C1  C2  C3    3.23  30.0  2
 HCT  Var_02    C6   C5  C4  C3  173.30  30.0  3
 HCT  Var_03    O3   C6  C5  C4    1.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HCT  chir_01  C3  C2  C4  C7  negativ

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
 HCT  plan-1  C1   0.020
 HCT  plan-1  C2   0.020
 HCT  plan-1  O1   0.020
 HCT  plan-1  O2   0.020
 HCT  plan-1  HO2  0.020
 HCT  plan-2  C5   0.020
 HCT  plan-2  C6   0.020
 HCT  plan-2  O3   0.020
 HCT  plan-2  O4   0.020
 HCT  plan-2  HO4  0.020
 HCT  plan-3  C3   0.020
 HCT  plan-3  C7   0.020
 HCT  plan-3  O5   0.020
 HCT  plan-3  O6   0.020
 HCT  plan-3  HO5  0.020

