# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:53:47 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=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
 28K  28K  '(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid'  ligand  21  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28K
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
 28K  CAH  C  CH1   0   0.007   2.2171  -0.6337   0.1919
 28K  CBP  C  CH3   0  -0.704   1.8296  -1.6191   1.2825
 28K  CAG  C  CT    0   0.217   1.1582   0.4391   0.0103
 28K  OBO  O  O2    0  -0.479   1.1891   1.4767   0.9622
 28K  CBN  C  CH2   0  -0.244   1.5743   1.7949  -0.3659
 28K  CAF  C  C1    0  -0.189  -0.1800  -0.0373  -0.4019
 28K  CAE  C  C1    0  -0.385  -1.3234   0.4020   0.1189
 28K  CAD  C  C     0   0.533  -2.6155  -0.1180  -0.3646
 28K  OBM  O  O     0  -0.449  -2.7554  -0.9426  -1.2375
 28K  H40  H  HCH1  0   0.220   3.1474  -0.1318   0.4940
 28K  H41  H  HCH3  0   0.235   0.8970  -2.1351   1.0488
 28K  H42  H  HCH3  0   0.247   2.6093  -2.3712   1.4175
 28K  H43  H  HCH3  0   0.241   1.7048  -1.1063   2.2366
 28K  H44  H  HCH2  0   0.251   2.6305   2.0016  -0.5185
 28K  H45  H  HCH2  0   0.253   0.8893   2.4295  -0.9200
 28K  H46  H  H     0   0.287  -0.1938  -0.7932  -1.1794
 28K  H47  H  H     0   0.283  -1.3398   1.1450   0.9062
 28K  OXT  O  OH1   0  -0.600  -3.6346   0.4355   0.2840
 28K  HXT  H  HOH1  0   0.481  -4.4721   0.0794  -0.0483
 28K  O1   O  OH1   0  -0.666   2.3635  -1.2458  -1.0692
 28K  H1   H  HOH1  0   0.459   2.9103  -2.0314  -0.9670

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
 28K  CBN  OBO  single  1.419  0.020  1.419
 28K  CBN  CAG  single  1.467  0.020  1.467
 28K  OBO  CAG  single  1.408  0.020  1.408
 28K  CAE  CAD  single  1.474  0.020  1.474
 28K  CAE  CAF  double  1.331  0.020  1.331
 28K  CAD  OBM  double  1.209  0.020  1.209
 28K  CAG  CAF  single  1.479  0.020  1.479
 28K  CAG  CAH  single  1.518  0.020  1.518
 28K  CBP  CAH  single  1.520  0.020  1.520
 28K  CAH  H40  single  0.970  0.020  1.090
 28K  CBP  H41  single  0.970  0.020  1.090
 28K  CBP  H42  single  0.970  0.020  1.090
 28K  CBP  H43  single  0.970  0.020  1.090
 28K  CBN  H44  single  0.970  0.020  1.090
 28K  CBN  H45  single  0.970  0.020  1.090
 28K  CAF  H46  single  0.930  0.020  1.080
 28K  CAE  H47  single  0.930  0.020  1.080
 28K  CAD  OXT  single  1.329  0.020  1.329
 28K  OXT  HXT  single  0.850  0.020  0.980
 28K  CAH  O1   single  1.409  0.020  1.409
 28K  O1   H1   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
 28K  O1   CAH  H40  110.87  3.000
 28K  O1   CAH  CAG  105.80  3.000
 28K  H40  CAH  CAG  107.49  3.000
 28K  O1   CAH  CBP  112.76  3.000
 28K  H40  CAH  CBP  108.33  3.000
 28K  CAG  CAH  CBP  111.47  3.000
 28K  H43  CBP  H42  107.31  3.000
 28K  H43  CBP  H41  108.18  3.000
 28K  H42  CBP  H41  108.13  3.000
 28K  H43  CBP  CAH  110.61  3.000
 28K  H42  CBP  CAH  110.69  3.000
 28K  H41  CBP  CAH  111.76  3.000
 28K  CAF  CAG  CBN  118.87  3.000
 28K  CAF  CAG  OBO  116.45  3.000
 28K  CBN  CAG  OBO   59.09  3.000
 28K  CAF  CAG  CAH  115.90  3.000
 28K  OBO  CAG  CAH  115.12  3.000
 28K  CBN  CAG  CAH  119.06  3.000
 28K  CBN  OBO  CAG   62.52  3.000
 28K  H45  CBN  H44  115.48  3.000
 28K  H45  CBN  OBO  115.94  3.000
 28K  H44  CBN  OBO  115.96  3.000
 28K  H45  CBN  CAG  119.47  3.000
 28K  H44  CBN  CAG  119.16  3.000
 28K  OBO  CBN  CAG   58.39  3.000
 28K  H46  CAF  CAE  119.98  3.000
 28K  H46  CAF  CAG  115.83  3.000
 28K  CAE  CAF  CAG  124.19  3.000
 28K  H47  CAE  CAD  117.86  3.000
 28K  H47  CAE  CAF  121.60  3.000
 28K  CAD  CAE  CAF  120.54  3.000
 28K  OXT  CAD  OBM  123.22  3.000
 28K  OXT  CAD  CAE  111.41  3.000
 28K  OBM  CAD  CAE  125.36  3.000
 28K  HXT  OXT  CAD  110.02  3.000
 28K  H1   O1   CAH  108.57  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
 28K  CONST_01  HXT  OXT  CAD  CAE   180.00   0.0  0
 28K  Var_01    OBO  CBN  CAG  CAH  -103.49  30.0  1
 28K  Var_02    H44  CBN  OBO  CAG  -109.67  30.0  1
 28K  Var_03    CAE  CAF  CAG  OBO    -3.68  30.0  3
 28K  Var_04    CAD  CAE  CAF  CAG   179.26   0.0  2
 28K  Var_05    OBM  CAD  CAE  CAF    -0.41  30.0  2

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
 28K  chir_01  CAH  CAG  CBP  O1   negativ
 28K  chir_02  CAG  OBO  CAF  CAH  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
 28K  plan-1  CAE  0.020
 28K  plan-1  CAD  0.020
 28K  plan-1  OBM  0.020
 28K  plan-1  OXT  0.020
 28K  plan-1  HXT  0.020
 28K  plan-2  CAG  0.020
 28K  plan-2  CAF  0.020
 28K  plan-2  CAE  0.020
 28K  plan-2  CAD  0.020
 28K  plan-2  H46  0.020
 28K  plan-2  H47  0.020

