# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:53:38 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2R)-2-phenyloxirane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1O[C@@H]1c2ccccc2
#
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
 RSO  RSO  '(2R)-2-phenyloxirane     '  ligand  17  9  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RSO
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
 RSO  C1    C  CR16  0  -0.265   2.5981  -0.2580   0.1678
 RSO  C2    C  CR16  0  -0.242   2.1674   1.0317  -0.1138
 RSO  C3    C  CR16  0  -0.308   0.8151   1.2905  -0.2899
 RSO  C4    C  CR6   0   0.119  -0.1219   0.2668  -0.1781
 RSO  C5    C  CR16  0  -0.315   0.3160  -1.0263   0.0978
 RSO  C6    C  CR16  0  -0.239   1.6681  -1.2851   0.2714
 RSO  C12   C  CH1   0  -0.066  -1.5632   0.5830  -0.3474
 RSO  C13   C  CH2   0  -0.247  -2.5587   0.2007   0.6573
 RSO  O14   O  O2    0  -0.478  -2.4480  -0.4969  -0.5712
 RSO  HC1   H  HCR6  0   0.257   3.6525  -0.4632   0.3000
 RSO  HC2   H  HCR6  0   0.258   2.8854   1.8366  -0.2026
 RSO  HC3   H  HCR6  0   0.254   0.4862   2.2975  -0.5189
 RSO  HC5   H  HCR6  0   0.256  -0.3968  -1.8379   0.1695
 RSO  HC6   H  HCR6  0   0.257   1.9972  -2.2940   0.4842
 RSO  H12   H  HCH1  0   0.264  -1.7687   1.4731  -0.9402
 RSO  H131  H  HCH2  0   0.251  -3.4528   0.8052   0.7825
 RSO  H132  H  HCH2  0   0.245  -2.2371  -0.3421   1.5426

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
 RSO  C1   C2    aromatic  1.389  0.020  1.389
 RSO  C1   C6    aromatic  1.389  0.020  1.389
 RSO  C1   HC1   single    0.930  0.020  1.080
 RSO  C2   C3    aromatic  1.388  0.020  1.388
 RSO  C2   HC2   single    0.930  0.020  1.080
 RSO  C3   C4    aromatic  1.392  0.020  1.392
 RSO  C3   HC3   single    0.930  0.020  1.080
 RSO  C4   C5    aromatic  1.393  0.020  1.393
 RSO  C4   C12   single    1.485  0.020  1.485
 RSO  C5   C6    aromatic  1.388  0.020  1.388
 RSO  C5   HC5   single    0.930  0.020  1.080
 RSO  C6   HC6   single    0.930  0.020  1.080
 RSO  C12  C13   single    1.465  0.020  1.465
 RSO  C12  O14   single    1.414  0.020  1.414
 RSO  C12  H12   single    0.970  0.020  1.090
 RSO  C13  O14   single    1.417  0.020  1.417
 RSO  C13  H131  single    0.970  0.020  1.090
 RSO  C13  H132  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
 RSO  HC1   C1   C6    120.19  3.000
 RSO  HC1   C1   C2    120.20  3.000
 RSO  C6    C1   C2    119.61  3.000
 RSO  HC2   C2   C3    119.82  3.000
 RSO  HC2   C2   C1    120.11  3.000
 RSO  C3    C2   C1    120.08  3.000
 RSO  HC3   C3   C4    119.73  3.000
 RSO  HC3   C3   C2    119.72  3.000
 RSO  C4    C3   C2    120.55  3.000
 RSO  C12   C4   C5    121.69  3.000
 RSO  C12   C4   C3    119.17  3.000
 RSO  C5    C4   C3    119.14  3.000
 RSO  HC5   C5   C6    119.58  3.000
 RSO  HC5   C5   C4    120.14  3.000
 RSO  C6    C5   C4    120.28  3.000
 RSO  HC6   C6   C5    119.65  3.000
 RSO  HC6   C6   C1    120.02  3.000
 RSO  C5    C6   C1    120.34  3.000
 RSO  H12   C12  O14   114.83  3.000
 RSO  H12   C12  C13   117.28  3.000
 RSO  O14   C12  C13    58.94  3.000
 RSO  H12   C12  C4    114.78  3.000
 RSO  O14   C12  C4    117.57  3.000
 RSO  C13   C12  C4    121.71  3.000
 RSO  H132  C13  H131  115.30  3.000
 RSO  H132  C13  O14   115.92  3.000
 RSO  H131  C13  O14   115.98  3.000
 RSO  H132  C13  C12   119.19  3.000
 RSO  H131  C13  C12   119.53  3.000
 RSO  O14   C13  C12    58.73  3.000
 RSO  C13   O14  C12    62.33  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
 RSO  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 RSO  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 RSO  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 RSO  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 RSO  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 RSO  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 RSO  CONST_07  C12  C4   C3   C2   180.00   0.0  0
 RSO  CONST_08  C12  C4   C5   C6   180.00   0.0  0
 RSO  CONST_09  HC3  C3   C2   C1   180.00   0.0  0
 RSO  CONST_10  HC5  C5   C6   C1   180.00   0.0  0
 RSO  CONST_11  HC6  C6   C1   C2   180.00   0.0  0
 RSO  CONST_12  HC1  C1   C2   C3   180.00   0.0  0
 RSO  CONST_13  HC2  C2   C3   C4   180.00   0.0  0
 RSO  Var_01    C13  C12  C4   C3  -127.10  30.0  2
 RSO  Var_02    O14  C13  C12  C4  -105.24  30.0  1

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
 RSO  chir_01  C12  C4  C13  O14  both

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
 RSO  plan-1  C1   0.020
 RSO  plan-1  C2   0.020
 RSO  plan-1  C3   0.020
 RSO  plan-1  C4   0.020
 RSO  plan-1  C5   0.020
 RSO  plan-1  C6   0.020
 RSO  plan-1  C12  0.020
 RSO  plan-1  HC1  0.020
 RSO  plan-1  HC2  0.020
 RSO  plan-1  HC3  0.020
 RSO  plan-1  HC5  0.020
 RSO  plan-1  HC6  0.020

