# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:01:09 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 2-methylpropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 5OZ  5OZ  '2-methylpropanal         '  ligand  13  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_5OZ
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
 5OZ  O    O  O     0  -0.380  -1.9692  -0.0821  -0.1121
 5OZ  C01  C  CH1   0  -0.367   0.4351  -0.0143  -0.3204
 5OZ  C02  C  C1    0   0.207  -0.8794  -0.0423   0.4027
 5OZ  C03  C  CH3   0  -0.660   1.1878   1.2577   0.0719
 5OZ  C    C  CH3   0  -0.660   1.2284  -1.2665   0.0584
 5OZ  H2   H  HCH1  0   0.252   0.2409  -0.0125  -1.3956
 5OZ  H3   H  H     0   0.176  -0.7769  -0.0255   1.5064
 5OZ  H5   H  HCH3  0   0.228   1.3386   1.3120   1.1519
 5OZ  H6   H  HCH3  0   0.245   2.1700   1.2721  -0.4005
 5OZ  H7   H  HCH3  0   0.243   0.6528   2.1551  -0.2396
 5OZ  H8   H  HCH3  0   0.243   0.7193  -2.1774  -0.2573
 5OZ  H9   H  HCH3  0   0.245   2.2079  -1.2466  -0.4193
 5OZ  H10  H  HCH3  0   0.228   1.3869  -1.3243   1.1373

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
 5OZ  C    C01  single  1.530  0.020  1.530
 5OZ  O    C02  double  1.206  0.020  1.206
 5OZ  C01  C02  single  1.500  0.020  1.500
 5OZ  C01  C03  single  1.529  0.020  1.529
 5OZ  C01  H2   single  0.970  0.020  1.090
 5OZ  C02  H3   single  0.930  0.020  1.080
 5OZ  C03  H5   single  0.970  0.020  1.090
 5OZ  C03  H6   single  0.970  0.020  1.090
 5OZ  C03  H7   single  0.970  0.020  1.090
 5OZ  C    H8   single  0.970  0.020  1.090
 5OZ  C    H9   single  0.970  0.020  1.090
 5OZ  C    H10  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
 5OZ  H2   C01  C    109.70  3.000
 5OZ  H2   C01  C03  109.79  3.000
 5OZ  C    C01  C03  111.23  3.000
 5OZ  H2   C01  C02  108.58  3.000
 5OZ  C03  C01  C02  108.85  3.000
 5OZ  C    C01  C02  108.64  3.000
 5OZ  H3   C02  C01  113.49  3.000
 5OZ  H3   C02  O    120.60  3.000
 5OZ  C01  C02  O    125.91  3.000
 5OZ  H7   C03  H6   107.91  3.000
 5OZ  H7   C03  H5   108.03  3.000
 5OZ  H6   C03  H5   107.68  3.000
 5OZ  H7   C03  C01  111.70  3.000
 5OZ  H6   C03  C01  110.08  3.000
 5OZ  H5   C03  C01  111.29  3.000
 5OZ  H10  C    H9   107.67  3.000
 5OZ  H10  C    H8   108.04  3.000
 5OZ  H9   C    H8   107.93  3.000
 5OZ  H10  C    C01  111.30  3.000
 5OZ  H9   C    C01  110.03  3.000
 5OZ  H8   C    C01  111.72  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
 5OZ  Var_01  C   C01  C02  O    -117.96  30.0  2
 5OZ  Var_02  H8  C    C01  C02    62.73  30.0  3
 5OZ  Var_03  H5  C03  C01  C02    57.63  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
 5OZ  plan-1  O    0.020
 5OZ  plan-1  C01  0.020
 5OZ  plan-1  C02  0.020
 5OZ  plan-1  H3   0.020

