# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:37:54 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  16  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   0.420  -2.4095  -0.1706  -0.0411
 MSU  O1   O  O      0  -0.607  -2.4512  -1.4147   0.0260
 MSU  C2   C  CH2    0  -0.585  -1.0258   0.5066  -0.0276
 MSU  C3   C  CH2    0  -0.575   0.1476  -0.4547  -0.0284
 MSU  C4   C  C      0   0.601   1.4873   0.2281   0.0186
 MSU  OT1  O  O      0  -0.458   1.6701   1.4155   0.1300
 MSU  OT2  O  O2     0  -0.459   2.4844  -0.6488  -0.0700
 MSU  CT   C  CH3    0  -0.423   3.8158  -0.1392  -0.0270
 MSU  OXT  O  OC    -1  -0.628  -3.3867   0.6017  -0.1076
 MSU  H21  H  HCH2   0   0.231  -0.9636   1.1814  -0.8864
 MSU  H22  H  HCH2   0   0.233  -0.9776   1.1556   0.8523
 MSU  H31  H  HCH2   0   0.268   0.0888  -1.1343   0.8267
 MSU  H32  H  HCH2   0   0.264   0.1232  -1.1022  -0.9089
 MSU  HT1  H  HCH3   0   0.235   3.9991   0.5765  -0.8284
 MSU  HT2  H  HCH3   0   0.235   4.0319   0.3351   0.9306
 MSU  HT3  H  HCH3   0   0.249   4.4696  -0.9968  -0.1568

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   deloc   1.247  0.020  1.247
 MSU  C1   C2   single  1.541  0.020  1.541
 MSU  C1   OXT  deloc   1.247  0.020  1.247
 MSU  C2   C3   single  1.517  0.020  1.517
 MSU  C2   H21  single  0.970  0.020  1.090
 MSU  C2   H22  single  0.970  0.020  1.090
 MSU  C3   C4   single  1.504  0.020  1.504
 MSU  C3   H31  single  0.970  0.020  1.090
 MSU  C3   H32  single  0.970  0.020  1.090
 MSU  C4   OT1  double  1.207  0.020  1.207
 MSU  C4   OT2  single  1.331  0.020  1.331
 MSU  OT2  CT   single  1.426  0.020  1.426
 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

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   115.59  3.000
 MSU  OXT  C1   O1   126.49  3.000
 MSU  C2   C1   O1   117.92  3.000
 MSU  H22  C2   H21  105.24  3.000
 MSU  H22  C2   C3   110.00  3.000
 MSU  H21  C2   C3   110.27  3.000
 MSU  H22  C2   C1   107.90  3.000
 MSU  H21  C2   C1   108.38  3.000
 MSU  C3   C2   C1   114.59  3.000
 MSU  H32  C3   H31  105.10  3.000
 MSU  H32  C3   C4   108.29  3.000
 MSU  H31  C3   C4   107.79  3.000
 MSU  H32  C3   C2   111.01  3.000
 MSU  H31  C3   C2   110.59  3.000
 MSU  C4   C3   C2   113.65  3.000
 MSU  OT2  C4   OT1  122.76  3.000
 MSU  OT2  C4   C3   111.47  3.000
 MSU  OT1  C4   C3   125.77  3.000
 MSU  CT   OT2  C4   117.51  3.000
 MSU  HT3  CT   HT2  109.22  3.000
 MSU  HT3  CT   HT1  109.23  3.000
 MSU  HT2  CT   HT1  109.07  3.000
 MSU  HT3  CT   OT2  106.03  3.000
 MSU  HT2  CT   OT2  111.53  3.000
 MSU  HT1  CT   OT2  111.68  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  Var_01  C4   C3  C2   C1  -178.60  30.0  3
 MSU  Var_02  C3   C2  C1   O1     4.03  30.0  3
 MSU  Var_03  OT1  C4  C3   C2     4.42  30.0  3
 MSU  Var_04  HT1  CT  OT2  C4   -58.69  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-2  C3   0.020
 MSU  plan-2  C4   0.020
 MSU  plan-2  OT1  0.020
 MSU  plan-2  OT2  0.020

