# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 19:03:23 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: ethyl propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC
#
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
 CA1  CA1  'ethyl propanoate         '  ligand  17  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CA1
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
 CA1  CX5   C  CH3   0  -0.661  -2.9883  -0.1503   0.0061
 CA1  CX6   C  CH2   0  -0.571  -1.6063  -0.7775  -0.0158
 CA1  CX7   C  C     0   0.597  -0.4912   0.2345  -0.0093
 CA1  OX8   O  O     0  -0.457  -0.6422   1.4312  -0.0205
 CA1  OX9   O  O2    0  -0.459   0.6994  -0.3519   0.0076
 CA1  CJ1   C  CH2   0  -0.180   1.8677   0.4831   0.0117
 CA1  CJ2   C  CH3   0  -0.689   3.0769  -0.4206   0.0302
 CA1  H1    H  HCH3  0   0.237  -3.7501  -0.9285  -0.0040
 CA1  HX51  H  HCH3  0   0.230  -3.1414   0.4526   0.9006
 CA1  HX52  H  HCH3  0   0.230  -3.1545   0.4878  -0.8610
 CA1  H2    H  HCH2  0   0.274  -1.4834  -1.4118  -0.8984
 CA1  H3    H  HCH2  0   0.272  -1.4697  -1.4434   0.8406
 CA1  H4    H  HCH2  0   0.234   1.8538   1.1327   0.8892
 CA1  H5    H  HCH2  0   0.234   1.8702   1.1186  -0.8763
 CA1  H6    H  HCH3  0   0.236   3.0933  -1.0491   0.9206
 CA1  H7    H  HCH3  0   0.236   3.1120  -1.0613  -0.8510
 CA1  H8    H  HCH3  0   0.239   3.9805   0.1883   0.0355

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
 CA1  CX5  CX6   single  1.518  0.020  1.518
 CA1  CX5  H1    single  0.970  0.020  1.090
 CA1  CX5  HX51  single  0.970  0.020  1.090
 CA1  CX5  HX52  single  0.970  0.020  1.090
 CA1  CX6  CX7   single  1.506  0.020  1.506
 CA1  CX6  H2    single  0.970  0.020  1.090
 CA1  CX6  H3    single  0.970  0.020  1.090
 CA1  CX7  OX8   double  1.206  0.020  1.206
 CA1  CX7  OX9   single  1.327  0.020  1.327
 CA1  OX9  CJ1   single  1.436  0.020  1.436
 CA1  CJ1  CJ2   single  1.510  0.020  1.510
 CA1  CJ1  H4    single  0.970  0.020  1.090
 CA1  CJ1  H5    single  0.970  0.020  1.090
 CA1  CJ2  H6    single  0.970  0.020  1.090
 CA1  CJ2  H7    single  0.970  0.020  1.090
 CA1  CJ2  H8    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
 CA1  HX52  CX5  HX51  107.93  3.000
 CA1  HX52  CX5  H1    107.73  3.000
 CA1  HX51  CX5  H1    107.74  3.000
 CA1  HX52  CX5  CX6   111.68  3.000
 CA1  HX51  CX5  CX6   111.62  3.000
 CA1  H1    CX5  CX6   109.97  3.000
 CA1  H3    CX6  H2    105.35  3.000
 CA1  H3    CX6  CX7   108.26  3.000
 CA1  H2    CX6  CX7   108.06  3.000
 CA1  H3    CX6  CX5   110.74  3.000
 CA1  H2    CX6  CX5   110.71  3.000
 CA1  CX7   CX6  CX5   113.36  3.000
 CA1  OX9   CX7  OX8   123.42  3.000
 CA1  OX9   CX7  CX6   111.56  3.000
 CA1  OX8   CX7  CX6   125.03  3.000
 CA1  CJ1   OX9  CX7   118.23  3.000
 CA1  H5    CJ1  H4    107.89  3.000
 CA1  H5    CJ1  CJ2   110.89  3.000
 CA1  H4    CJ1  CJ2   110.88  3.000
 CA1  H5    CJ1  OX9   109.76  3.000
 CA1  H4    CJ1  OX9   109.75  3.000
 CA1  CJ2   CJ1  OX9   107.68  3.000
 CA1  H8    CJ2  H7    107.80  3.000
 CA1  H8    CJ2  H6    107.81  3.000
 CA1  H7    CJ2  H6    108.73  3.000
 CA1  H8    CJ2  CJ1   109.25  3.000
 CA1  H7    CJ2  CJ1   111.57  3.000
 CA1  H6    CJ2  CJ1   111.54  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
 CA1  Var_01  OX8  CX7  CX6  CX5    -1.83  30.0  3
 CA1  Var_02  CJ2  CJ1  OX9  CX7  -179.95  30.0  3
 CA1  Var_03  H1   CX5  CX6  CX7   179.76  30.0  3
 CA1  Var_04  H6   CJ2  CJ1  OX9   -60.81  30.0  3

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
 CA1  plan-1  CX6  0.020
 CA1  plan-1  CX7  0.020
 CA1  plan-1  OX8  0.020
 CA1  plan-1  OX9  0.020

