# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:01:17 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-hydroxypropane-1,2,3-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(O)(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
 CIT  CIT  '2-hydroxypropane-1,2,3-tricarboxylic acid'  ligand  18  13  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CIT
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
 CIT  C1   C  C      0   0.397  68.2932  48.6911  33.1030
 CIT  O1   O  O      0  -0.618  68.3123  48.1084  31.9954
 CIT  O2   O  OC    -1  -0.620  68.8969  49.7495  33.3779
 CIT  C2   C  CH2    0  -0.545  67.4784  48.0406  34.2379
 CIT  C3   C  CT     0   0.119  65.9550  48.0495  34.0117
 CIT  O7   O  OH1    0  -0.724  65.6113  49.3347  33.5416
 CIT  C4   C  CH2    0  -0.589  65.5175  46.9925  32.9819
 CIT  C5   C  C      0   0.424  64.0158  47.0139  32.6672
 CIT  O3   O  O      0  -0.594  63.4503  45.9386  32.4104
 CIT  O4   O  OC    -1  -0.620  63.4577  48.1482  32.6559
 CIT  C6   C  C      0   0.372  65.2784  47.7246  35.3803
 CIT  O5   O  O      0  -0.624  65.4525  46.5612  35.8097
 CIT  O6   O  OC    -1  -0.606  64.6422  48.6296  35.9540
 CIT  H21  H  HCH2   0   0.200  67.8035  47.0060  34.3808
 CIT  H22  H  HCH2   0   0.187  67.6968  48.5706  35.1713
 CIT  HO7  H  HOH1   0   0.418  64.7012  49.1967  33.1955
 CIT  H41  H  HCH2   0   0.229  66.0619  47.1737  32.0499
 CIT  H42  H  HCH2   0   0.194  65.8101  45.9985  33.3190

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
 CIT  C1  O1   deloc   1.252  0.020  1.252
 CIT  C1  O2   deloc   1.249  0.020  1.249
 CIT  C1  C2   single  1.541  0.020  1.541
 CIT  C2  C3   single  1.540  0.020  1.540
 CIT  C2  H21  single  0.970  0.020  1.090
 CIT  C2  H22  single  0.970  0.020  1.090
 CIT  C3  O7   single  1.411  0.020  1.411
 CIT  C3  C4   single  1.539  0.020  1.539
 CIT  C3  C6   single  1.561  0.020  1.561
 CIT  O7  HO7  single  0.850  0.020  0.980
 CIT  C4  C5   single  1.535  0.020  1.535
 CIT  C4  H41  single  0.970  0.020  1.090
 CIT  C4  H42  single  0.970  0.020  1.090
 CIT  C5  O3   deloc   1.242  0.020  1.242
 CIT  C5  O4   deloc   1.264  0.020  1.264
 CIT  C6  O5   deloc   1.252  0.020  1.252
 CIT  C6  O6   deloc   1.246  0.020  1.246

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
 CIT  C2   C1  O2   116.82  3.000
 CIT  C2   C1  O1   117.59  3.000
 CIT  O2   C1  O1   125.58  3.000
 CIT  H22  C2  H21  106.68  3.000
 CIT  H22  C2  C3   108.64  3.000
 CIT  H21  C2  C3   108.58  3.000
 CIT  H22  C2  C1   108.53  3.000
 CIT  H21  C2  C1   109.77  3.000
 CIT  C3   C2  C1   114.35  3.000
 CIT  C6   C3  C4   108.69  3.000
 CIT  C6   C3  O7   112.10  3.000
 CIT  C4   C3  O7   109.48  3.000
 CIT  C6   C3  C2   107.38  3.000
 CIT  C4   C3  C2   112.05  3.000
 CIT  O7   C3  C2   107.16  3.000
 CIT  HO7  O7  C3   102.40  3.000
 CIT  H42  C4  H41  106.31  3.000
 CIT  H42  C4  C5   109.82  3.000
 CIT  H41  C4  C5   108.05  3.000
 CIT  H42  C4  C3   110.07  3.000
 CIT  H41  C4  C3   108.34  3.000
 CIT  C5   C4  C3   113.94  3.000
 CIT  O4   C5  O3   125.04  3.000
 CIT  O4   C5  C4   116.51  3.000
 CIT  O3   C5  C4   118.42  3.000
 CIT  O6   C6  O5   126.00  3.000
 CIT  O6   C6  C3   118.28  3.000
 CIT  O5   C6  C3   115.71  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
 CIT  Var_01  O7  C3  C2  C1   -44.32  30.0  3
 CIT  Var_02  C3  C2  C1  O1   -67.94  30.0  3
 CIT  Var_03  C5  C4  C3  C2  -176.90  30.0  3
 CIT  Var_04  O5  C6  C3  C2   -67.95  30.0  3
 CIT  Var_05  O3  C5  C4  C3  -146.38  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
 CIT  plan-1  C1  0.020
 CIT  plan-1  O1  0.020
 CIT  plan-1  O2  0.020
 CIT  plan-1  C2  0.020
 CIT  plan-2  C4  0.020
 CIT  plan-2  C5  0.020
 CIT  plan-2  O3  0.020
 CIT  plan-2  O4  0.020
 CIT  plan-3  C3  0.020
 CIT  plan-3  C6  0.020
 CIT  plan-3  O5  0.020
 CIT  plan-3  O6  0.020

