# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:49:10 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: ethyl (2S)-oxiran-2-ylacetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C[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
 IXW  IXW  'ethyl (2S)-oxiran-2-ylacetate'  ligand  19  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_IXW
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
 IXW  O2   O  O     0  -0.448  -0.2646  -1.4785  -0.0445
 IXW  C3   C  C     0   0.612  -0.3685  -0.2830  -0.1594
 IXW  O1   O  O2    0  -0.458  -1.5168   0.3706  -0.0784
 IXW  C2   C  CH2   0  -0.181  -2.7161  -0.3865   0.1554
 IXW  C1   C  CH3   0  -0.689  -3.8761   0.5792   0.1483
 IXW  C4   C  CH2   0  -0.637   0.7820   0.6581  -0.4103
 IXW  C5   C  CH1   0   0.015   2.0816  -0.0671  -0.5917
 IXW  O3   O  O2    0  -0.481   2.7127  -0.5543   0.5776
 IXW  C6   C  CH2   0  -0.250   3.3345   0.5130  -0.1224
 IXW  H1   H  HCH2  0   0.236  -2.8319  -1.1416  -0.6240
 IXW  H2   H  HCH2  0   0.236  -2.6427  -0.9030   1.1147
 IXW  H3   H  HCH3  0   0.240  -4.8011   0.0281   0.3159
 IXW  H4   H  HCH3  0   0.237  -3.7826   1.3255   0.9367
 IXW  H5   H  HCH3  0   0.236  -3.9639   1.0912  -0.8100
 IXW  H6   H  HCH2  0   0.291   0.5680   1.2516  -1.3032
 IXW  H7   H  HCH2  0   0.295   0.8424   1.3699   0.4184
 IXW  H8   H  HCH1  0   0.262   2.1227  -0.7424  -1.4442
 IXW  H9   H  HCH2  0   0.243   4.2625   0.2723  -0.6330
 IXW  H10  H  HCH2  0   0.240   3.3263   1.4778   0.3786

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
 IXW  C1  C2   single  1.509  0.020  1.509
 IXW  C2  O1   single  1.437  0.020  1.437
 IXW  O2  C3   double  1.205  0.020  1.205
 IXW  O3  C5   single  1.415  0.020  1.415
 IXW  O3  C6   single  1.420  0.020  1.420
 IXW  O1  C3   single  1.324  0.020  1.324
 IXW  C3  C4   single  1.507  0.020  1.507
 IXW  C5  C6   single  1.458  0.020  1.458
 IXW  C5  C4   single  1.499  0.020  1.499
 IXW  C2  H1   single  0.970  0.020  1.090
 IXW  C2  H2   single  0.970  0.020  1.090
 IXW  C1  H3   single  0.970  0.020  1.090
 IXW  C1  H4   single  0.970  0.020  1.090
 IXW  C1  H5   single  0.970  0.020  1.090
 IXW  C4  H6   single  0.970  0.020  1.090
 IXW  C4  H7   single  0.970  0.020  1.090
 IXW  C5  H8   single  0.970  0.020  1.090
 IXW  C6  H9   single  0.970  0.020  1.090
 IXW  C6  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
 IXW  C4   C3  O1  111.34  3.000
 IXW  C4   C3  O2  124.70  3.000
 IXW  O1   C3  O2  123.96  3.000
 IXW  C2   O1  C3  118.27  3.000
 IXW  H2   C2  H1  107.89  3.000
 IXW  H2   C2  C1  111.00  3.000
 IXW  H1   C2  C1  110.96  3.000
 IXW  H2   C2  O1  109.63  3.000
 IXW  H1   C2  O1  109.68  3.000
 IXW  C1   C2  O1  107.67  3.000
 IXW  H5   C1  H4  108.74  3.000
 IXW  H5   C1  H3  107.72  3.000
 IXW  H4   C1  H3  107.93  3.000
 IXW  H5   C1  C2  111.50  3.000
 IXW  H4   C1  C2  111.64  3.000
 IXW  H3   C1  C2  109.16  3.000
 IXW  H7   C4  H6  106.03  3.000
 IXW  H7   C4  C5  111.01  3.000
 IXW  H6   C4  C5  109.48  3.000
 IXW  H7   C4  C3  108.80  3.000
 IXW  H6   C4  C3  108.99  3.000
 IXW  C5   C4  C3  112.32  3.000
 IXW  H8   C5  C6  117.81  3.000
 IXW  H8   C5  O3  114.63  3.000
 IXW  C6   C5  O3   59.20  3.000
 IXW  H8   C5  C4  115.31  3.000
 IXW  C6   C5  C4  120.89  3.000
 IXW  O3   C5  C4  116.94  3.000
 IXW  C6   O3  C5   61.91  3.000
 IXW  H10  C6  H9  114.82  3.000
 IXW  H10  C6  O3  115.89  3.000
 IXW  H9   C6  O3  116.06  3.000
 IXW  H10  C6  C5  119.66  3.000
 IXW  H9   C6  C5  119.64  3.000
 IXW  O3   C6  C5   58.89  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
 IXW  Var_01  H9  C6  O3  C5  -110.36  30.0  1
 IXW  Var_02  O3  C5  C4  C3   -77.10  30.0  1
 IXW  Var_03  C5  C4  C3  O2     3.67  30.0  3
 IXW  Var_04  C1  C2  O1  C3  -177.75  30.0  1
 IXW  Var_05  C4  C3  O1  C2   179.83  30.0  3
 IXW  Var_06  H3  C1  C2  O1   179.55  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
 IXW  chir_01  C5  O3  C6  C4  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
 IXW  plan-1  O2  0.020
 IXW  plan-1  C3  0.020
 IXW  plan-1  O1  0.020
 IXW  plan-1  C4  0.020

