# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:26:09 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: ethyl formate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC=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
 ETO  ETO  'ethyl formate            '  ligand  11  5  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ETO
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
 ETO  CB   C  CH3   0  -0.678   2.1319   0.3113  -0.1315
 ETO  CA   C  CH2   0  -0.204   1.1790  -0.7177   0.4302
 ETO  O2   O  O2    0  -0.418  -0.0861  -0.1244   0.7675
 ETO  C    C  C1    0   0.306  -1.0239  -0.1182  -0.1612
 ETO  O    O  O     0  -0.425  -2.0892   0.4034   0.0184
 ETO  HB1  H  HCH3  0   0.241   2.2759   1.1407   0.5606
 ETO  HB2  H  HCH3  0   0.244   3.1022  -0.1537  -0.3052
 ETO  HB3  H  HCH3  0   0.236   1.7784   0.7108  -1.0831
 ETO  HA1  H  HCH2  0   0.242   1.0279  -1.5386  -0.2755
 ETO  HA2  H  HCH2  0   0.257   1.5606  -1.1430   1.3563
 ETO  H    H  H     0   0.199  -0.7472  -0.6358  -1.0929

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
 ETO  CB  CA   single  1.511  0.020  1.511
 ETO  CB  HB1  single  0.970  0.020  1.090
 ETO  CB  HB2  single  0.970  0.020  1.090
 ETO  CB  HB3  single  0.970  0.020  1.090
 ETO  CA  O2   single  1.437  0.020  1.437
 ETO  CA  HA1  single  0.970  0.020  1.090
 ETO  CA  HA2  single  0.970  0.020  1.090
 ETO  O2  C    single  1.320  0.020  1.320
 ETO  C   O    double  1.200  0.020  1.200
 ETO  C   H    single  0.930  0.020  1.080

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
 ETO  HB3  CB  HB2  107.80  3.000
 ETO  HB3  CB  HB1  108.55  3.000
 ETO  HB2  CB  HB1  107.95  3.000
 ETO  HB3  CB  CA   111.67  3.000
 ETO  HB2  CB  CA   109.28  3.000
 ETO  HB1  CB  CA   111.44  3.000
 ETO  HA2  CA  HA1  107.72  3.000
 ETO  HA2  CA  O2   105.68  3.000
 ETO  HA1  CA  O2   109.87  3.000
 ETO  HA2  CA  CB   111.19  3.000
 ETO  HA1  CA  CB   111.02  3.000
 ETO  O2   CA  CB   111.18  3.000
 ETO  C    O2  CA   117.52  3.000
 ETO  H    C   O    123.65  3.000
 ETO  H    C   O2   114.50  3.000
 ETO  O    C   O2   121.85  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
 ETO  Var_01  O    C   O2  CA  -176.99  30.0  3
 ETO  Var_02  HB1  CB  CA  O2    56.51  30.0  3
 ETO  Var_03  HA1  CA  O2  C    -32.16  30.0  1

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
 ETO  plan-1  O2  0.020
 ETO  plan-1  C   0.020
 ETO  plan-1  O   0.020
 ETO  plan-1  H   0.020

