# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:17:26 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: propan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 ACN  ACN  'propan-2-one             '  ligand  10  4  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ACN
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
 ACN  C    C  C     0   0.378  6.0779  38.2422  41.4902
 ACN  O    O  O     0  -0.398  5.5790  39.2889  41.8379
 ACN  C1   C  CH3   0  -0.766  6.6787  37.2734  42.4724
 ACN  C2   C  CH3   0  -0.766  6.1455  37.8261  40.0460
 ACN  H11  H  HCH3  0   0.255  6.6830  37.6754  43.4833
 ACN  H12  H  HCH3  0   0.263  6.1097  36.3412  42.4628
 ACN  H13  H  HCH3  0   0.258  7.6980  37.0165  42.1793
 ACN  H21  H  HCH3  0   0.256  5.5608  38.4868  39.4096
 ACN  H22  H  HCH3  0   0.264  7.1862  37.8472  39.7136
 ACN  H23  H  HCH3  0   0.256  5.8008  36.7987  39.9207

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
 ACN  C   O    double  1.211  0.020  1.211
 ACN  C   C1   single  1.505  0.020  1.505
 ACN  C   C2   single  1.505  0.020  1.505
 ACN  C1  H11  single  0.970  0.020  1.090
 ACN  C1  H12  single  0.970  0.020  1.090
 ACN  C1  H13  single  0.970  0.020  1.090
 ACN  C2  H21  single  0.970  0.020  1.090
 ACN  C2  H22  single  0.970  0.020  1.090
 ACN  C2  H23  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
 ACN  C2   C   C1   115.51  3.000
 ACN  C2   C   O    122.23  3.000
 ACN  C1   C   O    122.26  3.000
 ACN  H13  C1  H12  106.46  3.000
 ACN  H13  C1  H11  109.44  3.000
 ACN  H12  C1  H11  109.01  3.000
 ACN  H13  C1  C    110.44  3.000
 ACN  H12  C1  C    109.62  3.000
 ACN  H11  C1  C    111.73  3.000
 ACN  H23  C2  H22  106.51  3.000
 ACN  H23  C2  H21  109.57  3.000
 ACN  H22  C2  H21  108.80  3.000
 ACN  H23  C2  C    110.88  3.000
 ACN  H22  C2  C    109.24  3.000
 ACN  H21  C2  C    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
 ACN  Var_01  H11  C1  C  O  -5.15  30.0  3
 ACN  Var_02  H21  C2  C  O  -9.30  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
 ACN  plan-1  C   0.020
 ACN  plan-1  O   0.020
 ACN  plan-1  C1  0.020
 ACN  plan-1  C2  0.020

