# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:25:31 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: hydroxypropanedioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(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
 TTN  TTN  'hydroxypropanedioate     '  ligand  10  8  .  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_TTN
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
 TTN  C1   C  C      0   0.367  -1.3321  -0.3033   0.0215
 TTN  C2   C  CH1    0  -0.178  -0.0840   0.3977   0.5985
 TTN  C3   C  C      0   0.370   1.1589  -0.1520  -0.1407
 TTN  O1   O  O      0  -0.619  -1.8033   0.1768  -1.0271
 TTN  O2   O  OC    -1  -0.626  -1.7450  -1.3079   0.6350
 TTN  O3   O  OH1    0  -0.704  -0.1276   1.7927   0.4534
 TTN  O4   O  O      0  -0.614   1.8204   0.7133  -0.7614
 TTN  O5   O  OC    -1  -0.597   1.3910  -1.3681  -0.0722
 TTN  H2   H  HCH1   0   0.183   0.0114   0.1289   1.6601
 TTN  HO3  H  HOH1   0   0.418   0.6240   1.9598  -0.1449

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
 TTN  C1  C2   single  1.543  0.020  1.543
 TTN  C1  O1   deloc   1.246  0.020  1.246
 TTN  C1  O2   deloc   1.247  0.020  1.247
 TTN  C2  C3   single  1.547  0.020  1.547
 TTN  C2  O3   single  1.403  0.020  1.403
 TTN  C2  H2   single  0.970  0.020  1.090
 TTN  C3  O4   deloc   1.254  0.020  1.254
 TTN  C3  O5   deloc   1.240  0.020  1.240
 TTN  O3  HO3  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
 TTN  O2   C1  O1  126.80  3.000
 TTN  O2   C1  C2  116.72  3.000
 TTN  O1   C1  C2  116.46  3.000
 TTN  H2   C2  O3  110.22  3.000
 TTN  H2   C2  C3  107.75  3.000
 TTN  O3   C2  C3  109.20  3.000
 TTN  H2   C2  C1  108.67  3.000
 TTN  O3   C2  C1  112.81  3.000
 TTN  C3   C2  C1  108.04  3.000
 TTN  O5   C3  O4  127.27  3.000
 TTN  O5   C3  C2  118.20  3.000
 TTN  O4   C3  C2  114.53  3.000
 TTN  HO3  O3  C2  102.12  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
 TTN  Var_01  O4  C3  C2  C1  119.55  30.0  3
 TTN  Var_02  O1  C1  C2  C3  -83.30  30.0  2

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
 TTN  plan-1  C1  0.020
 TTN  plan-1  C2  0.020
 TTN  plan-1  O1  0.020
 TTN  plan-1  O2  0.020
 TTN  plan-2  C2  0.020
 TTN  plan-2  C3  0.020
 TTN  plan-2  O4  0.020
 TTN  plan-2  O5  0.020

