# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:13:21 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: ethyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(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
 01F  01F  'ethyl hydrogen carbonate '  ligand  11  6  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_01F
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
 01F  C     C  C      0   0.550  -1.0028   0.0276  -0.0048
 01F  O     O  O      0  -0.630  -1.1697  -1.1991  -0.0079
 01F  O1    O  O2     0  -0.516   0.3001   0.5021   0.0092
 01F  C1    C  CH2    0  -0.139   1.3533  -0.4413   0.0263
 01F  C2    C  CH3    0  -0.689   2.6636   0.3187   0.0202
 01F  H241  H  HCH2   0   0.193   1.2991  -1.0793   0.9148
 01F  H242  H  HCH2   0   0.194   1.3065  -1.1042  -0.8438
 01F  H251  H  HCH3   0   0.223   2.7639   0.9348  -0.8746
 01F  H252  H  HCH3   0   0.223   2.7547   0.9669   0.8932
 01F  H253  H  HCH3   0   0.224   3.5002  -0.3801   0.0370
 01F  OXT   O  OC    -1  -0.633  -1.8421   0.9365  -0.0131

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
 01F  C   O     deloc   1.238  0.020  1.238
 01F  C   O1    deloc   1.387  0.020  1.387
 01F  O1  C1    single  1.414  0.020  1.414
 01F  C1  C2    single  1.515  0.020  1.515
 01F  C1  H241  single  0.970  0.020  1.090
 01F  C1  H242  single  0.970  0.020  1.090
 01F  C2  H251  single  0.970  0.020  1.090
 01F  C2  H252  single  0.970  0.020  1.090
 01F  C2  H253  single  0.970  0.020  1.090
 01F  C   OXT   deloc   1.237  0.020  1.237

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
 01F  OXT   C   O1    112.72  3.000
 01F  OXT   C   O     129.53  3.000
 01F  O1    C   O     117.75  3.000
 01F  C1    O1  C     118.14  3.000
 01F  H242  C1  H241  106.85  3.000
 01F  H242  C1  C2    109.73  3.000
 01F  H241  C1  C2    109.77  3.000
 01F  H242  C1  O1    111.25  3.000
 01F  H241  C1  O1    111.21  3.000
 01F  C2    C1  O1    108.03  3.000
 01F  H253  C2  H252  107.73  3.000
 01F  H253  C2  H251  107.70  3.000
 01F  H252  C2  H251  108.24  3.000
 01F  H253  C2  C1    110.01  3.000
 01F  H252  C2  C1    111.53  3.000
 01F  H251  C2  C1    111.48  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
 01F  CONST_01  C1    O1  C   O     0.00   0.0  0
 01F  CONST_02  OXT   C   O1  C1  180.00   0.0  0
 01F  Var_01    C2    C1  O1  C   179.25  30.0  3
 01F  Var_02    H251  C2  C1  O1  -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
 01F  plan-1  C    0.020
 01F  plan-1  O    0.020
 01F  plan-1  O1   0.020
 01F  plan-1  C1   0.020
 01F  plan-1  OXT  0.020

