# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:09:48 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: ethyl methyl ether
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC
#
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
 2ME  2ME  'ethyl methyl ether       '  ligand  12  4  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2ME
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
 2ME  CA'   C  CH3   0  -0.688   1.9062   0.1154   0.0018
 2ME  CB'   C  CH2   0  -0.140   0.5517  -0.5573   0.0162
 2ME  OC'   O  O2    0  -0.485  -0.4575   0.4256   0.0068
 2ME  CD'   C  CH3   0  -0.393  -1.7472  -0.1270   0.0184
 2ME  HA'1  H  HCH3  0   0.227   2.0419   0.7545   0.8752
 2ME  HA'2  H  HCH3  0   0.230   2.6933  -0.6381   0.0141
 2ME  HA'3  H  HCH3  0   0.228   2.0394   0.7238  -0.8936
 2ME  HB'1  H  HCH2  0   0.195   0.4511  -1.2194  -0.8556
 2ME  HB'2  H  HCH2  0   0.195   0.4580  -1.1957   0.9063
 2ME  HD'1  H  HCH3  0   0.201  -1.9335  -0.7602  -0.8581
 2ME  HD'2  H  HCH3  0   0.201  -1.9273  -0.7373   0.9123
 2ME  HD'3  H  HCH3  0   0.231  -2.4674   0.6906   0.0103

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
 2ME  CA'  CB'   single  1.512  0.020  1.512
 2ME  CA'  HA'1  single  0.970  0.020  1.090
 2ME  CA'  HA'2  single  0.970  0.020  1.090
 2ME  CA'  HA'3  single  0.970  0.020  1.090
 2ME  CB'  OC'   single  1.409  0.020  1.409
 2ME  CB'  HB'1  single  0.970  0.020  1.090
 2ME  CB'  HB'2  single  0.970  0.020  1.090
 2ME  OC'  CD'   single  1.403  0.020  1.403
 2ME  CD'  HD'1  single  0.970  0.020  1.090
 2ME  CD'  HD'2  single  0.970  0.020  1.090
 2ME  CD'  HD'3  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
 2ME  HA'3  CA'  HA'2  107.87  3.000
 2ME  HA'3  CA'  HA'1  108.38  3.000
 2ME  HA'2  CA'  HA'1  107.83  3.000
 2ME  HA'3  CA'  CB'   111.42  3.000
 2ME  HA'2  CA'  CB'   109.83  3.000
 2ME  HA'1  CA'  CB'   111.37  3.000
 2ME  HB'2  CB'  HB'1  106.53  3.000
 2ME  HB'2  CB'  OC'   110.45  3.000
 2ME  HB'1  CB'  OC'   110.44  3.000
 2ME  HB'2  CB'  CA'   110.02  3.000
 2ME  HB'1  CB'  CA'   110.02  3.000
 2ME  OC'   CB'  CA'   109.35  3.000
 2ME  CD'   OC'  CB'   112.56  3.000
 2ME  HD'3  CD'  HD'2  108.36  3.000
 2ME  HD'3  CD'  HD'1  108.35  3.000
 2ME  HD'2  CD'  HD'1  107.57  3.000
 2ME  HD'3  CD'  OC'   108.18  3.000
 2ME  HD'2  CD'  OC'   112.13  3.000
 2ME  HD'1  CD'  OC'   112.13  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
 2ME  Var_01  HD'1  CD'  OC'  CB'  -60.59  30.0  3
 2ME  Var_02  HA'1  CA'  CB'  OC'   60.33  30.0  3
 2ME  Var_03  HB'1  CB'  OC'  CD'   58.76  30.0  1

