# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 20:56:26 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2R)-2-butyloxirane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H]1CO1
#
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
 0PZ  0PZ  '(2R)-2-butyloxirane      '  ligand  19  7  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0PZ
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
 0PZ  C1   C  CH3   0  -0.661   3.5124  -0.4382   0.1000
 0PZ  C2   C  CH2   0  -0.420   2.2977   0.4654   0.2588
 0PZ  C3   C  CH2   0  -0.413   1.0141  -0.1760  -0.2526
 0PZ  C4   C  CH2   0  -0.460  -0.2077   0.7212  -0.0838
 0PZ  C5   C  CH1   0   0.011  -1.4641   0.0935  -0.6151
 0PZ  O    O  O2    0  -0.494  -2.0434  -0.9436   0.1661
 0PZ  C6   C  CH2   0  -0.251  -2.7595   0.2753   0.0299
 0PZ  H1   H  HCH3  0   0.216   3.3793  -1.3776   0.6401
 0PZ  H2   H  HCH3  0   0.216   3.6887  -0.6839  -0.9488
 0PZ  H3   H  HCH3  0   0.227   4.4164   0.0369   0.4822
 0PZ  H4   H  HCH2  0   0.213   2.1748   0.7306   1.3133
 0PZ  H5   H  HCH2  0   0.213   2.4708   1.4070  -0.2716
 0PZ  H6   H  HCH2  0   0.214   1.1348  -0.4336  -1.3103
 0PZ  H7   H  HCH2  0   0.217   0.8457  -1.1203   0.2751
 0PZ  H8   H  HCH2  0   0.228  -0.3416   0.9771   0.9719
 0PZ  H9   H  HCH2  0   0.228  -0.0473   1.6652  -0.6141
 0PZ  H10  H  HCH1  0   0.246  -1.4606  -0.1107  -1.6862
 0PZ  H11  H  HCH2  0   0.235  -2.8290   0.8870   0.9264
 0PZ  H12  H  HCH2  0   0.236  -3.6714   0.2277  -0.5595

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
 0PZ  C2  C3   single  1.523  0.020  1.523
 0PZ  C2  C1   single  1.522  0.020  1.522
 0PZ  C3  C4   single  1.525  0.020  1.525
 0PZ  C4  C5   single  1.502  0.020  1.502
 0PZ  C5  O    single  1.422  0.020  1.422
 0PZ  C5  C6   single  1.459  0.020  1.459
 0PZ  O   C6   single  1.420  0.020  1.420
 0PZ  C1  H1   single  0.970  0.020  1.090
 0PZ  C1  H2   single  0.970  0.020  1.090
 0PZ  C1  H3   single  0.970  0.020  1.090
 0PZ  C2  H4   single  0.970  0.020  1.090
 0PZ  C2  H5   single  0.970  0.020  1.090
 0PZ  C3  H6   single  0.970  0.020  1.090
 0PZ  C3  H7   single  0.970  0.020  1.090
 0PZ  C4  H8   single  0.970  0.020  1.090
 0PZ  C4  H9   single  0.970  0.020  1.090
 0PZ  C5  H10  single  0.970  0.020  1.090
 0PZ  C6  H11  single  0.970  0.020  1.090
 0PZ  C6  H12  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
 0PZ  H3   C1  H2   107.52  3.000
 0PZ  H3   C1  H1   107.61  3.000
 0PZ  H2   C1  H1   107.53  3.000
 0PZ  H3   C1  C2   111.49  3.000
 0PZ  H2   C1  C2   111.27  3.000
 0PZ  H1   C1  C2   111.21  3.000
 0PZ  H5   C2  H4   106.04  3.000
 0PZ  H5   C2  C3   109.44  3.000
 0PZ  H4   C2  C3   109.33  3.000
 0PZ  H5   C2  C1   109.50  3.000
 0PZ  H4   C2  C1   109.51  3.000
 0PZ  C3   C2  C1   112.80  3.000
 0PZ  H7   C3  H6   106.23  3.000
 0PZ  H7   C3  C4   109.32  3.000
 0PZ  H6   C3  C4   109.48  3.000
 0PZ  H7   C3  C2   109.33  3.000
 0PZ  H6   C3  C2   109.29  3.000
 0PZ  C4   C3  C2   112.97  3.000
 0PZ  H9   C4  H8   106.48  3.000
 0PZ  H9   C4  C5   108.16  3.000
 0PZ  H8   C4  C5   109.68  3.000
 0PZ  H9   C4  C3   109.65  3.000
 0PZ  H8   C4  C3   110.02  3.000
 0PZ  C5   C4  C3   112.66  3.000
 0PZ  H10  C5  C6   117.42  3.000
 0PZ  H10  C5  O    113.85  3.000
 0PZ  C6   C5  O     59.07  3.000
 0PZ  H10  C5  C4   115.03  3.000
 0PZ  C6   C5  C4   122.32  3.000
 0PZ  O    C5  C4   116.84  3.000
 0PZ  C6   O   C5    61.75  3.000
 0PZ  H12  C6  H11  114.71  3.000
 0PZ  H12  C6  O    115.95  3.000
 0PZ  H11  C6  O    115.84  3.000
 0PZ  H12  C6  C5   120.00  3.000
 0PZ  H11  C6  C5   119.43  3.000
 0PZ  O    C6  C5    59.17  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
 0PZ  Var_01  H11  C6  O   C5  -110.29  30.0  1
 0PZ  Var_02  O    C5  C4  C3    74.81  30.0  3
 0PZ  Var_03  C5   C4  C3  C2   178.85  30.0  3
 0PZ  Var_04  C4   C3  C2  C1   179.48  30.0  3
 0PZ  Var_05  H1   C1  C2  C3   -59.27  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0PZ  chir_01  C5  C4  O  C6  both

