# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 14:55:34 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-methoxy-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCC(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
 MSU  MSU  '4-methoxy-4-oxobutanoic acid'  ligand  17  9  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MSU
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
 MSU  C1   C  C     0   0.559  -2.3798  -0.1701   0.0136
 MSU  O1   O  O     0  -0.444  -2.5468  -1.3640   0.0386
 MSU  C2   C  CH2   0  -0.582  -1.0444   0.5209   0.0022
 MSU  C3   C  CH2   0  -0.584   0.1152  -0.4561   0.0131
 MSU  C4   C  C     0   0.609   1.4489   0.2421   0.0131
 MSU  OT1  O  O     0  -0.451   1.6097   1.4369   0.0169
 MSU  OT2  O  O2    0  -0.455   2.4477  -0.6302   0.0095
 MSU  CT   C  CH3   0  -0.424   3.7777  -0.1105   0.0145
 MSU  OXT  O  OH1   0  -0.596  -3.3808   0.7032  -0.0057
 MSU  H21  H  HCH2  0   0.290  -1.0034   1.1695  -0.8768
 MSU  H22  H  HCH2  0   0.291  -1.0016   1.1898   0.8658
 MSU  H31  H  HCH2  0   0.289   0.0706  -1.1065   0.8905
 MSU  H32  H  HCH2  0   0.288   0.0754  -1.1214  -0.8531
 MSU  HT1  H  HCH3  0   0.239   3.9705   0.5020  -0.8660
 MSU  HT2  H  HCH3  0   0.239   3.9711   0.4793   0.9103
 MSU  HT3  H  HCH3  0   0.252   4.4358  -0.9742   0.0031
 MSU  HXT  H  HOH1  0   0.480  -4.2291   0.2349   0.0045

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
 MSU  C1   O1   double  1.206  0.020  1.206
 MSU  C1   C2   single  1.504  0.020  1.504
 MSU  C1   OXT  single  1.329  0.020  1.329
 MSU  C2   C3   single  1.516  0.020  1.516
 MSU  C2   H21  single  0.970  0.020  1.090
 MSU  C2   H22  single  0.970  0.020  1.090
 MSU  C3   C4   single  1.505  0.020  1.505
 MSU  C3   H31  single  0.970  0.020  1.090
 MSU  C3   H32  single  0.970  0.020  1.090
 MSU  C4   OT1  double  1.206  0.020  1.206
 MSU  C4   OT2  single  1.326  0.020  1.326
 MSU  OT2  CT   single  1.428  0.020  1.428
 MSU  CT   HT1  single  0.970  0.020  1.090
 MSU  CT   HT2  single  0.970  0.020  1.090
 MSU  CT   HT3  single  0.970  0.020  1.090
 MSU  OXT  HXT  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
 MSU  OXT  C1   C2   111.53  3.000
 MSU  OXT  C1   O1   123.14  3.000
 MSU  C2   C1   O1   125.33  3.000
 MSU  H22  C2   H21  105.70  3.000
 MSU  H22  C2   C3   111.02  3.000
 MSU  H21  C2   C3   111.07  3.000
 MSU  H22  C2   C1   108.06  3.000
 MSU  H21  C2   C1   108.18  3.000
 MSU  C3   C2   C1   112.52  3.000
 MSU  H32  C3   H31  105.82  3.000
 MSU  H32  C3   C4   108.33  3.000
 MSU  H31  C3   C4   108.19  3.000
 MSU  H32  C3   C2   111.02  3.000
 MSU  H31  C3   C2   110.98  3.000
 MSU  C4   C3   C2   112.25  3.000
 MSU  OT2  C4   OT1  123.47  3.000
 MSU  OT2  C4   C3   111.24  3.000
 MSU  OT1  C4   C3   125.30  3.000
 MSU  CT   OT2  C4   117.52  3.000
 MSU  HT3  CT   HT2  109.37  3.000
 MSU  HT3  CT   HT1  109.35  3.000
 MSU  HT2  CT   HT1  109.18  3.000
 MSU  HT3  CT   OT2  105.96  3.000
 MSU  HT2  CT   OT2  111.41  3.000
 MSU  HT1  CT   OT2  111.50  3.000
 MSU  HXT  OXT  C1   109.98  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
 MSU  CONST_01  HXT  OXT  C1   O1     0.00   0.0  0
 MSU  Var_01    C4   C3   C2   C1  -179.53  30.0  3
 MSU  Var_02    C3   C2   C1   O1     0.52  30.0  3
 MSU  Var_03    OT1  C4   C3   C2     0.67  30.0  3
 MSU  Var_04    HT1  CT   OT2  C4   -60.71  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
 MSU  plan-1  C1   0.020
 MSU  plan-1  O1   0.020
 MSU  plan-1  C2   0.020
 MSU  plan-1  OXT  0.020
 MSU  plan-1  HXT  0.020
 MSU  plan-2  C3   0.020
 MSU  plan-2  C4   0.020
 MSU  plan-2  OT1  0.020
 MSU  plan-2  OT2  0.020

