# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 23:54:46 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: 1-hydroxypropan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)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
 4Y8  4Y8  '1-hydroxypropan-2-one    '  ligand  11  5  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4Y8
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
 4Y8  O    O  O     0  -0.399   0.4253  -1.3369   0.0414
 4Y8  C    C  C     0   0.360   0.5097  -0.1318   0.0340
 4Y8  CM2  C  CH3   0  -0.781   1.8226   0.5982   0.0047
 4Y8  CM1  C  CH2   0  -0.254  -0.7064   0.7574   0.0295
 4Y8  O1   O  OH1   0  -0.659  -1.8668  -0.0086  -0.0834
 4Y8  H1   H  HCH3  0   0.276   2.0807   0.8130  -1.0352
 4Y8  H2   H  HCH3  0   0.256   1.7697   1.5544   0.5251
 4Y8  H3   H  HCH3  0   0.267   2.6203  -0.0059   0.4318
 4Y8  H4   H  HCH2  0   0.239  -0.6695   1.3500   0.9563
 4Y8  H5   H  HCH2  0   0.234  -0.5841   1.4821  -0.7893
 4Y8  H6   H  HOH1  0   0.462  -2.6198   0.5871  -0.0363

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
 4Y8  O    C    double  1.208  0.020  1.208
 4Y8  C    CM2  single  1.502  0.020  1.502
 4Y8  C    CM1  single  1.506  0.020  1.506
 4Y8  CM1  O1   single  1.395  0.020  1.395
 4Y8  CM2  H1   single  0.970  0.020  1.090
 4Y8  CM2  H2   single  0.970  0.020  1.090
 4Y8  CM2  H3   single  0.970  0.020  1.090
 4Y8  CM1  H4   single  0.970  0.020  1.090
 4Y8  CM1  H5   single  0.970  0.020  1.090
 4Y8  O1   H6   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
 4Y8  CM1  C    CM2  114.74  3.000
 4Y8  CM1  C    O    122.17  3.000
 4Y8  CM2  C    O    123.08  3.000
 4Y8  H3   CM2  H2   109.58  3.000
 4Y8  H3   CM2  H1   108.03  3.000
 4Y8  H2   CM2  H1   107.06  3.000
 4Y8  H3   CM2  C    111.30  3.000
 4Y8  H2   CM2  C    111.99  3.000
 4Y8  H1   CM2  C    108.69  3.000
 4Y8  H5   CM1  H4   105.56  3.000
 4Y8  H5   CM1  O1   113.20  3.000
 4Y8  H4   CM1  O1   113.05  3.000
 4Y8  H5   CM1  C    107.54  3.000
 4Y8  H4   CM1  C    106.75  3.000
 4Y8  O1   CM1  C    110.34  3.000
 4Y8  H6   O1   CM1  107.90  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
 4Y8  Var_01  O1  CM1  C  O  -5.20  30.0  3
 4Y8  Var_02  H1  CM2  C  O  93.15  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
 4Y8  plan-1  O    0.020
 4Y8  plan-1  C    0.020
 4Y8  plan-1  CM2  0.020
 4Y8  plan-1  CM1  0.020

