# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:58:10 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 2-methoxyethanolate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC[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
 MOE  MOE  '2-methoxyethanolate      '  ligand  12  5  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOE
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
 MOE  O2'   O  OC    -1  -0.813  -1.9542  -0.6884   0.0523
 MOE  CA'   C  CH2    0  -0.117  -1.3795   0.4624  -0.2774
 MOE  CB'   C  CH2    0  -0.168   0.0516   0.6715   0.2321
 MOE  OC'   O  O2     0  -0.488   0.9258  -0.2821  -0.3364
 MOE  CD'   C  CH3    0  -0.385   2.2424  -0.1435   0.1139
 MOE  HA'1  H  HCH2   0   0.033  -1.8936   1.4028   0.0922
 MOE  HA'2  H  HCH2   0   0.037  -1.3057   0.6776  -1.3870
 MOE  HB'1  H  HCH2   0   0.154   0.0725   0.5866   1.3320
 MOE  HB'2  H  HCH2   0   0.145   0.3926   1.6920  -0.0143
 MOE  HD'1  H  HCH3   0   0.191   2.3297  -0.2775   1.2007
 MOE  HD'2  H  HCH3   0   0.222   2.8565  -0.9045  -0.3704
 MOE  HD'3  H  HCH3   0   0.190   2.6673   0.8402  -0.1286

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
 MOE  O2'  CA'   single  1.328  0.020  1.328
 MOE  CA'  CB'   single  1.533  0.020  1.533
 MOE  CA'  HA'1  single  0.970  0.020  1.090
 MOE  CA'  HA'2  single  0.970  0.020  1.090
 MOE  CB'  OC'   single  1.413  0.020  1.413
 MOE  CB'  HB'1  single  0.970  0.020  1.090
 MOE  CB'  HB'2  single  0.970  0.020  1.090
 MOE  OC'  CD'   single  1.398  0.020  1.398
 MOE  CD'  HD'1  single  0.970  0.020  1.090
 MOE  CD'  HD'2  single  0.970  0.020  1.090
 MOE  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
 MOE  HA'2  CA'  HA'1  101.03  3.000
 MOE  HA'2  CA'  CB'   103.82  3.000
 MOE  HA'1  CA'  CB'   101.64  3.000
 MOE  HA'2  CA'  O2'   115.86  3.000
 MOE  HA'1  CA'  O2'   116.21  3.000
 MOE  CB'   CA'  O2'   116.08  3.000
 MOE  HB'2  CB'  HB'1  106.73  3.000
 MOE  HB'2  CB'  OC'   110.06  3.000
 MOE  HB'1  CB'  OC'   109.72  3.000
 MOE  HB'2  CB'  CA'   109.88  3.000
 MOE  HB'1  CB'  CA'   109.78  3.000
 MOE  OC'   CB'  CA'   110.59  3.000
 MOE  CD'   OC'  CB'   112.71  3.000
 MOE  HD'3  CD'  HD'2  107.99  3.000
 MOE  HD'3  CD'  HD'1  107.27  3.000
 MOE  HD'2  CD'  HD'1  108.02  3.000
 MOE  HD'3  CD'  OC'   112.44  3.000
 MOE  HD'2  CD'  OC'   108.53  3.000
 MOE  HD'1  CD'  OC'   112.41  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
 MOE  Var_01  OC'   CB'  CA'  O2'  63.76  30.0  3
 MOE  Var_02  HD'1  CD'  OC'  CB'  60.98  30.0  3

