# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:43:27 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: propan-2-ol
#   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
 IPA  IPA  'propan-2-ol              '  ligand  12  4  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IPA
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
 IPA  C1   C  CH3   0  -0.667  62.2089  -8.5162  35.1472
 IPA  C2   C  CH1   0   0.042  61.4851  -7.8453  33.9948
 IPA  C3   C  CH3   0  -0.681  60.0983  -7.3715  34.4045
 IPA  O2   O  OH1   0  -0.669  61.4228  -8.7816  32.9328
 IPA  H11  H  HCH3  0   0.230  63.2105  -8.8361  34.8563
 IPA  H12  H  HCH3  0   0.223  62.3093  -7.8246  35.9836
 IPA  H13  H  HCH3  0   0.219  61.6575  -9.3908  35.4980
 IPA  H2   H  HCH1  0   0.189  62.0703  -6.9660  33.6880
 IPA  H31  H  HCH3  0   0.228  59.5805  -6.8891  33.5728
 IPA  H32  H  HCH3  0   0.220  59.4855  -8.2078  34.7475
 IPA  H33  H  HCH3  0   0.222  60.1626  -6.6452  35.2155
 IPA  HO2  H  HOH1  0   0.443  60.9808  -8.3607  32.1891

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
 IPA  C1  C2   single  1.517  0.020  1.517
 IPA  C1  H11  single  0.970  0.020  1.090
 IPA  C1  H12  single  0.970  0.020  1.090
 IPA  C1  H13  single  0.970  0.020  1.090
 IPA  C2  C3   single  1.522  0.020  1.522
 IPA  C2  O2   single  1.417  0.020  1.417
 IPA  C2  H2   single  0.970  0.020  1.090
 IPA  C3  H31  single  0.970  0.020  1.090
 IPA  C3  H32  single  0.970  0.020  1.090
 IPA  C3  H33  single  0.970  0.020  1.090
 IPA  O2  HO2  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
 IPA  H13  C1  H12  107.95  3.000
 IPA  H13  C1  H11  108.33  3.000
 IPA  H12  C1  H11  107.83  3.000
 IPA  H13  C1  C2   110.93  3.000
 IPA  H12  C1  C2   110.26  3.000
 IPA  H11  C1  C2   111.42  3.000
 IPA  H2   C2  O2   110.03  3.000
 IPA  H2   C2  C3   108.12  3.000
 IPA  O2   C2  C3   111.56  3.000
 IPA  H2   C2  C1   108.15  3.000
 IPA  O2   C2  C1   107.34  3.000
 IPA  C3   C2  C1   111.59  3.000
 IPA  H33  C3  H32  108.03  3.000
 IPA  H33  C3  H31  107.46  3.000
 IPA  H32  C3  H31  108.14  3.000
 IPA  H33  C3  C2   110.73  3.000
 IPA  H32  C3  C2   110.95  3.000
 IPA  H31  C3  C2   111.38  3.000
 IPA  HO2  O2  C2   108.08  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
 IPA  Var_01  H31  C3  C2  C1   179.99  30.0  3
 IPA  Var_02  H11  C1  C2  C3  -178.81  30.0  3

