# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:12:12 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: methyl 2-(hydroxymethyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C(=C)CO
#
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
 23W  23W  'methyl 2-(hydroxymethyl)prop-2-enoate'  ligand  16  8  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_23W
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
 23W  CAB  C  CH3   0  -0.424   2.6939  -0.8365  -0.0693
 23W  OAF  O  O2    0  -0.458   1.2704  -0.7345  -0.0463
 23W  CAH  C  C     0   0.584   0.7385   0.4767   0.0259
 23W  OAC  O  O     0  -0.449   1.3945   1.4887   0.0779
 23W  CAG  C  C     0  -0.077  -0.7501   0.4244   0.0336
 23W  CAA  C  C2    0  -0.506  -1.4173   1.5750   0.0761
 23W  CAE  C  CH2   0  -0.174  -1.4110  -0.9247  -0.0083
 23W  OAD  O  OH1   0  -0.666  -2.8044  -0.7672   0.0091
 23W  H1   H  HCH3  0   0.241   3.1168  -0.3038  -0.9206
 23W  H2   H  HCH3  0   0.241   3.1346  -0.4523   0.8505
 23W  H3   H  HCH3  0   0.254   2.9149  -1.8956  -0.1603
 23W  H4   H  H     0   0.268  -2.4966   1.6116   0.0825
 23W  H5   H  H     0   0.261  -0.8978   2.5229   0.1039
 23W  H6   H  HCH2  0   0.221  -1.0761  -1.4566  -0.9085
 23W  H7   H  HCH2  0   0.221  -1.0620  -1.5183   0.8473
 23W  H8   H  HOH1  0   0.463  -3.1996  -1.6425  -0.0317

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
 23W  CAA  CAG  double  1.331  0.020  1.331
 23W  OAF  CAB  single  1.427  0.020  1.427
 23W  OAF  CAH  single  1.325  0.020  1.325
 23W  CAG  CAH  single  1.490  0.020  1.490
 23W  CAG  CAE  single  1.503  0.020  1.503
 23W  CAH  OAC  double  1.207  0.020  1.207
 23W  CAE  OAD  single  1.402  0.020  1.402
 23W  CAB  H1   single  0.970  0.020  1.090
 23W  CAB  H2   single  0.970  0.020  1.090
 23W  CAB  H3   single  0.970  0.020  1.090
 23W  CAA  H4   single  0.930  0.020  1.080
 23W  CAA  H5   single  0.930  0.020  1.080
 23W  CAE  H6   single  0.970  0.020  1.090
 23W  CAE  H7   single  0.970  0.020  1.090
 23W  OAD  H8   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
 23W  H3   CAB  H2   109.40  3.000
 23W  H3   CAB  H1   109.42  3.000
 23W  H2   CAB  H1   109.27  3.000
 23W  H3   CAB  OAF  105.91  3.000
 23W  H2   CAB  OAF  111.38  3.000
 23W  H1   CAB  OAF  111.39  3.000
 23W  CAH  OAF  CAB  117.81  3.000
 23W  CAG  CAH  OAC  124.91  3.000
 23W  OAC  CAH  OAF  123.41  3.000
 23W  CAG  CAH  OAF  111.68  3.000
 23W  CAE  CAG  CAA  123.82  3.000
 23W  CAE  CAG  CAH  118.09  3.000
 23W  CAA  CAG  CAH  118.09  3.000
 23W  H5   CAA  H4   116.77  3.000
 23W  H5   CAA  CAG  121.19  3.000
 23W  H4   CAA  CAG  122.05  3.000
 23W  H7   CAE  H6   106.26  3.000
 23W  H7   CAE  OAD  111.52  3.000
 23W  H6   CAE  OAD  111.57  3.000
 23W  H7   CAE  CAG  108.88  3.000
 23W  H6   CAE  CAG  108.88  3.000
 23W  OAD  CAE  CAG  109.62  3.000
 23W  H8   OAD  CAE  107.80  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
 23W  Var_01  CAG  CAH  OAF  CAB   179.68  30.0  3
 23W  Var_02  CAA  CAG  CAH  OAF  -178.67  30.0  1
 23W  Var_03  OAD  CAE  CAG  CAH   179.86  30.0  3
 23W  Var_04  H4   CAA  CAG  CAH   179.90   0.0  2
 23W  Var_05  H1   CAB  OAF  CAH   -59.44  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
 23W  plan-1  CAH  0.020
 23W  plan-1  CAG  0.020
 23W  plan-1  CAA  0.020
 23W  plan-1  CAE  0.020
 23W  plan-1  H4   0.020
 23W  plan-1  H5   0.020
 23W  plan-2  OAF  0.020
 23W  plan-2  CAH  0.020
 23W  plan-2  OAC  0.020
 23W  plan-2  CAG  0.020

