# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 04:55:59 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 3-carboxy-3-oxopropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC([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
 OAA  OAA  3-carboxy-3-oxopropanoate  ligand  11  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OAA
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
 OAA  O1   O  O      0  -0.598  13.8175  -8.7115  -1.6503
 OAA  O2   O  OC    -1  -0.601  12.5137  -9.0776   0.1261
 OAA  O4   O  O      0  -0.594  15.2962  -5.6609  -2.9616
 OAA  O5   O  OC    -1  -0.589  13.2857  -5.2892  -2.0508
 OAA  O3   O  O      0  -0.420  16.0609  -6.5512  -0.4732
 OAA  C1   C  C      0   0.423  13.3315  -8.4208  -0.5385
 OAA  C2   C  CH2    0  -0.692  13.8153  -7.0846   0.0867
 OAA  C3   C  C      0   0.263  14.8862  -6.4786  -0.7702
 OAA  C4   C  C      0   0.328  14.4446  -5.7434  -2.0631
 OAA  H21  H  HCH2   0   0.245  12.9616  -6.4118   0.1781
 OAA  H22  H  HCH2   0   0.234  14.1968  -7.2746   1.0934

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
 OAA  O1  C1   deloc   1.248  0.020  1.248
 OAA  O2  C1   deloc   1.242  0.020  1.242
 OAA  O4  C4   deloc   1.241  0.020  1.241
 OAA  O5  C4   deloc   1.245  0.020  1.245
 OAA  O3  C3   double  1.214  0.020  1.214
 OAA  C1  C2   single  1.553  0.020  1.553
 OAA  C2  C3   single  1.499  0.020  1.499
 OAA  C2  H21  single  0.970  0.020  1.090
 OAA  C2  H22  single  0.970  0.020  1.090
 OAA  C3  C4   single  1.551  0.020  1.551

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
 OAA  C2   C1  O2   116.42  3.000
 OAA  C2   C1  O1   115.97  3.000
 OAA  O2   C1  O1   127.61  3.000
 OAA  H22  C2  H21  107.65  3.000
 OAA  H22  C2  C3   110.32  3.000
 OAA  H21  C2  C3   110.95  3.000
 OAA  H22  C2  C1   109.27  3.000
 OAA  H21  C2  C1   108.70  3.000
 OAA  C3   C2  C1   109.89  3.000
 OAA  C4   C3  C2   117.67  3.000
 OAA  C4   C3  O3   120.51  3.000
 OAA  C2   C3  O3   121.81  3.000
 OAA  C3   C4  O5   115.45  3.000
 OAA  C3   C4  O4   116.08  3.000
 OAA  O5   C4  O4   128.45  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
 OAA  Var_01  C3  C2  C1  O1    -4.89  30.0  3
 OAA  Var_02  O3  C3  C4  O4    24.12  30.0  3
 OAA  Var_03  C1  C2  C3  O3  -102.23  30.0  1

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
 OAA  plan-1  O3  0.020
 OAA  plan-1  C2  0.020
 OAA  plan-1  C3  0.020
 OAA  plan-1  C4  0.020
 OAA  plan-2  O1  0.020
 OAA  plan-2  O2  0.020
 OAA  plan-2  C1  0.020
 OAA  plan-2  C2  0.020
 OAA  plan-3  O4  0.020
 OAA  plan-3  O5  0.020
 OAA  plan-3  C3  0.020
 OAA  plan-3  C4  0.020

