# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:23:07 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: ethaneperoxoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OO
#
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
 F50  F50  'ethaneperoxoic acid      '  ligand  9  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F50
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
 F50  C     C  C     0   0.560   0.4771   0.1036   0.1595
 F50  OX1   O  OH1   0  -0.420  -1.7848  -0.0573   0.1690
 F50  O     O  O     0  -0.425   0.3716   1.2623   0.4444
 F50  OXT   O  O2    0  -0.257  -0.5644  -0.7273  -0.0097
 F50  CH3   C  CH3   0  -0.784   1.7617  -0.6407  -0.0454
 F50  HX1   H  HOH1  0   0.491  -2.3362  -0.5385  -0.4650
 F50  HH31  H  HCH3  0   0.283   2.3845  -0.5207   0.8399
 F50  HH32  H  HCH3  0   0.268   1.6212  -1.7016  -0.2364
 F50  HH33  H  HCH3  0   0.284   2.2921  -0.1994  -0.8892

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
 F50  C    O     double  1.198  0.020  1.198
 F50  C    OXT   single  1.343  0.020  1.343
 F50  C    CH3   single  1.499  0.020  1.499
 F50  OX1  OXT   single  1.404  0.020  1.404
 F50  OX1  HX1   single  0.850  0.020  0.980
 F50  CH3  HH31  single  0.970  0.020  1.090
 F50  CH3  HH32  single  0.970  0.020  1.090
 F50  CH3  HH33  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
 F50  CH3   C    OXT   109.89  3.000
 F50  CH3   C    O     126.05  3.000
 F50  OXT   C    O     124.06  3.000
 F50  HX1   OX1  OXT   100.05  3.000
 F50  OX1   OXT  C     111.28  3.000
 F50  HH33  CH3  HH32  108.78  3.000
 F50  HH33  CH3  HH31  107.84  3.000
 F50  HH32  CH3  HH31  108.92  3.000
 F50  HH33  CH3  C     108.78  3.000
 F50  HH32  CH3  C     113.45  3.000
 F50  HH31  CH3  C     108.92  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
 F50  Var_01  O     C    OXT  OX1   0.95  30.0  1
 F50  Var_02  HH31  CH3  C    O    54.85  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
 F50  plan-1  C    0.020
 F50  plan-1  O    0.020
 F50  plan-1  OXT  0.020
 F50  plan-1  CH3  0.020

