# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 11:22:37 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](C)C(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
 CJE  CJE  'ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate'  ligand  22  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CJE
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
 CJE  CAH  C  CH3   0  -0.688   3.6164  -0.2007  -0.7853
 CJE  CAG  C  CH2   0  -0.182   2.6471   0.5339   0.1079
 CJE  OAF  O  O2    0  -0.438   1.4025  -0.1849   0.0864
 CJE  CAD  C  C     0   0.612   0.4200   0.2449   0.8518
 CJE  OAE  O  O     0  -0.457   0.4974   1.2077   1.5751
 CJE  CAC  C  CH1   0  -0.497  -0.8410  -0.5816   0.7198
 CJE  CAI  C  CH3   0  -0.655  -0.6239  -2.0190   0.2372
 CJE  CAB  C  C     0   0.413  -1.7895   0.1363  -0.2309
 CJE  OAJ  O  O     0  -0.388  -1.3697   0.8926  -1.0753
 CJE  CAA  C  CH3   0  -0.773  -3.2495  -0.1471  -0.0426
 CJE  H1   H  HCH3  0   0.237   3.8071  -1.2109  -0.4237
 CJE  H2   H  HCH3  0   0.237   3.2524  -0.2593  -1.8109
 CJE  H3   H  HCH3  0   0.239   4.5654   0.3346  -0.7984
 CJE  H4   H  HCH2  0   0.237   3.0222   0.5881   1.1315
 CJE  H5   H  HCH2  0   0.237   2.4827   1.5538  -0.2452
 CJE  H6   H  HCH1  0   0.303  -1.3084  -0.6134   1.7083
 CJE  H7   H  HCH3  0   0.246  -1.5613  -2.5731   0.2572
 CJE  H8   H  HCH3  0   0.245  -0.2318  -2.0552  -0.7777
 CJE  H9   H  HCH3  0   0.258   0.0720  -2.5393   0.8934
 CJE  H10  H  HCH3  0   0.262  -3.4372  -1.1920   0.2006
 CJE  H11  H  HCH3  0   0.281  -3.5986   0.4396   0.8115
 CJE  H12  H  HCH3  0   0.269  -3.8285   0.1384  -0.9180

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
 CJE  CAH  CAG  single  1.509  0.020  1.509
 CJE  CAG  OAF  single  1.437  0.020  1.437
 CJE  OAF  CAD  single  1.318  0.020  1.318
 CJE  CAI  CAC  single  1.532  0.020  1.532
 CJE  CAD  CAC  single  1.514  0.020  1.514
 CJE  CAD  OAE  double  1.207  0.020  1.207
 CJE  CAC  CAB  single  1.523  0.020  1.523
 CJE  CAB  OAJ  double  1.209  0.020  1.209
 CJE  CAB  CAA  single  1.499  0.020  1.499
 CJE  CAH  H1   single  0.970  0.020  1.090
 CJE  CAH  H2   single  0.970  0.020  1.090
 CJE  CAH  H3   single  0.970  0.020  1.090
 CJE  CAG  H4   single  0.970  0.020  1.090
 CJE  CAG  H5   single  0.970  0.020  1.090
 CJE  CAC  H6   single  0.970  0.020  1.090
 CJE  CAI  H7   single  0.970  0.020  1.090
 CJE  CAI  H8   single  0.970  0.020  1.090
 CJE  CAI  H9   single  0.970  0.020  1.090
 CJE  CAA  H10  single  0.970  0.020  1.090
 CJE  CAA  H11  single  0.970  0.020  1.090
 CJE  CAA  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
 CJE  H3   CAH  H2   107.81  3.000
 CJE  H3   CAH  H1   107.88  3.000
 CJE  H2   CAH  H1   108.71  3.000
 CJE  H3   CAH  CAG  109.12  3.000
 CJE  H2   CAH  CAG  111.64  3.000
 CJE  H1   CAH  CAG  111.55  3.000
 CJE  H5   CAG  H4   107.98  3.000
 CJE  H5   CAG  OAF  109.38  3.000
 CJE  H4   CAG  OAF  109.66  3.000
 CJE  H5   CAG  CAH  111.10  3.000
 CJE  H4   CAG  CAH  111.01  3.000
 CJE  OAF  CAG  CAH  107.69  3.000
 CJE  CAD  OAF  CAG  118.29  3.000
 CJE  CAC  CAD  OAE  122.78  3.000
 CJE  OAE  CAD  OAF  124.10  3.000
 CJE  CAC  CAD  OAF  113.11  3.000
 CJE  H6   CAC  CAB  108.16  3.000
 CJE  H6   CAC  CAI  108.54  3.000
 CJE  CAB  CAC  CAI  109.51  3.000
 CJE  H6   CAC  CAD  107.04  3.000
 CJE  CAB  CAC  CAD  108.42  3.000
 CJE  CAI  CAC  CAD  114.96  3.000
 CJE  H9   CAI  H8   108.41  3.000
 CJE  H9   CAI  H7   107.21  3.000
 CJE  H8   CAI  H7   108.08  3.000
 CJE  H9   CAI  CAC  110.43  3.000
 CJE  H8   CAI  CAC  112.08  3.000
 CJE  H7   CAI  CAC  110.46  3.000
 CJE  CAA  CAB  OAJ  122.97  3.000
 CJE  CAA  CAB  CAC  116.05  3.000
 CJE  OAJ  CAB  CAC  120.98  3.000
 CJE  H12  CAA  H11  108.54  3.000
 CJE  H12  CAA  H10  109.86  3.000
 CJE  H11  CAA  H10  106.57  3.000
 CJE  H12  CAA  CAB  111.58  3.000
 CJE  H11  CAA  CAB  107.92  3.000
 CJE  H10  CAA  CAB  112.16  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
 CJE  Var_01  CAC  CAD  OAF  CAG  178.99  30.0  3
 CJE  Var_02  H1   CAH  CAG  OAF  -61.80  30.0  3
 CJE  Var_03  H4   CAG  OAF  CAD   55.96  30.0  1
 CJE  Var_04  H10  CAA  CAB  CAC  -38.63  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
 CJE  chir_01  CAC  CAI  CAD  CAB  negativ

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
 CJE  plan-1  CAC  0.020
 CJE  plan-1  CAB  0.020
 CJE  plan-1  OAJ  0.020
 CJE  plan-1  CAA  0.020
 CJE  plan-2  OAF  0.020
 CJE  plan-2  CAD  0.020
 CJE  plan-2  OAE  0.020
 CJE  plan-2  CAC  0.020

