# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:13:12 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: ethyl 2-oxopropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C(C)=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
 9X7  9X7  'ethyl 2-oxopropanoate    '  ligand  16  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9X7
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
 9X7  C1  C  CH3   0  -0.689   3.1756   0.6214   0.0162
 9X7  C2  C  CH2   0  -0.190   2.0948  -0.4297   0.0322
 9X7  O1  O  O2    0  -0.435   0.8223   0.2440  -0.0444
 9X7  C3  C  C     0   0.513  -0.2611  -0.4898  -0.0012
 9X7  C4  C  C     0   0.292  -1.5344   0.3693  -0.0905
 9X7  C5  C  CH3   0  -0.770  -2.8193  -0.3829   0.0097
 9X7  O3  O  O     0  -0.343  -1.4406   1.5595  -0.2326
 9X7  O2  O  O     0  -0.420  -0.3011  -1.6887   0.0944
 9X7  H1  H  HCH3  0   0.240   3.0950   1.2919   0.8713
 9X7  H2  H  HCH3  0   0.243   4.1469   0.1304   0.0666
 9X7  H3  H  HCH3  0   0.240   3.1483   1.2126  -0.8988
 9X7  H4  H  HCH2  0   0.245   2.1910  -1.1094  -0.8164
 9X7  H5  H  HCH2  0   0.245   2.1344  -1.0228   0.9474
 9X7  H6  H  HCH3  0   0.277  -2.8628  -0.9362   0.9492
 9X7  H7  H  HCH3  0   0.272  -3.6663   0.2958  -0.0481
 9X7  H8  H  HCH3  0   0.278  -2.8924  -1.1197  -0.7916

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
 9X7  O3  C4  double  1.202  0.020  1.202
 9X7  C4  C5  single  1.492  0.020  1.492
 9X7  C4  C3  single  1.539  0.020  1.539
 9X7  O1  C2  single  1.442  0.020  1.442
 9X7  O1  C3  single  1.309  0.020  1.309
 9X7  C2  C1  single  1.508  0.020  1.508
 9X7  C3  O2  double  1.203  0.020  1.203
 9X7  C1  H1  single  0.970  0.020  1.090
 9X7  C1  H2  single  0.970  0.020  1.090
 9X7  C1  H3  single  0.970  0.020  1.090
 9X7  C2  H4  single  0.970  0.020  1.090
 9X7  C2  H5  single  0.970  0.020  1.090
 9X7  C5  H6  single  0.970  0.020  1.090
 9X7  C5  H7  single  0.970  0.020  1.090
 9X7  C5  H8  single  0.970  0.020  1.090

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
 9X7  H3  C1  H2  107.80  3.000
 9X7  H3  C1  H1  108.86  3.000
 9X7  H2  C1  H1  107.88  3.000
 9X7  H3  C1  C2  111.67  3.000
 9X7  H2  C1  C2  108.93  3.000
 9X7  H1  C1  C2  111.57  3.000
 9X7  H5  C2  H4  108.08  3.000
 9X7  H5  C2  O1  109.30  3.000
 9X7  H4  C2  O1  109.11  3.000
 9X7  H5  C2  C1  111.21  3.000
 9X7  H4  C2  C1  111.27  3.000
 9X7  O1  C2  C1  107.84  3.000
 9X7  C3  O1  C2  117.82  3.000
 9X7  O2  C3  C4  122.23  3.000
 9X7  O2  C3  O1  126.05  3.000
 9X7  C4  C3  O1  111.71  3.000
 9X7  O3  C4  C5  125.04  3.000
 9X7  C5  C4  C3  115.29  3.000
 9X7  O3  C4  C3  119.67  3.000
 9X7  H8  C5  H7  109.29  3.000
 9X7  H8  C5  H6  106.69  3.000
 9X7  H7  C5  H6  109.35  3.000
 9X7  H8  C5  C4  110.41  3.000
 9X7  H7  C5  C4  110.65  3.000
 9X7  H6  C5  C4  110.35  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
 9X7  Var_01  C4  C3  O1  C2  179.90  30.0  3
 9X7  Var_02  O3  C4  C3  O1    2.55  30.0  2
 9X7  Var_03  H1  C1  C2  O1   61.40  30.0  3
 9X7  Var_04  H6  C5  C4  C3   58.04  30.0  3
 9X7  Var_05  H4  C2  O1  C3   61.15  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
 9X7  plan-1  C3  0.020
 9X7  plan-1  C4  0.020
 9X7  plan-1  C5  0.020
 9X7  plan-1  O3  0.020
 9X7  plan-2  O1  0.020
 9X7  plan-2  C3  0.020
 9X7  plan-2  C4  0.020
 9X7  plan-2  O2  0.020

