# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 00:13:16 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: chloroethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCl
#
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
 MCE  MCE  'chloroethane             '  ligand  8  3  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MCE
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
 MCE  C1   C   CH3   0  -0.649   1.7369  -0.3707   0.0067
 MCE  C2   C   CH2   0  -0.442   0.6377   0.6617   0.0062
 MCE  CL   CL  CL    0  -0.194  -0.9881  -0.1268   0.0598
 MCE  H11  H   HCH3  0   0.240   1.7070  -0.9828   0.9067
 MCE  H12  H   HCH3  0   0.240   1.6713  -1.0220  -0.8634
 MCE  H13  H   HCH3  0   0.244   2.7017   0.1376  -0.0242
 MCE  H21  H   HCH2  0   0.280   0.6924   1.3144   0.8736
 MCE  H22  H   HCH2  0   0.280   0.6547   1.2729  -0.8926

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
 MCE  C1  C2   single  1.508  0.020  1.508
 MCE  C1  H11  single  0.970  0.020  1.090
 MCE  C1  H12  single  0.970  0.020  1.090
 MCE  C1  H13  single  0.970  0.020  1.090
 MCE  C2  CL   single  1.808  0.020  1.808
 MCE  C2  H21  single  0.970  0.020  1.090
 MCE  C2  H22  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
 MCE  H13  C1  H12  108.02  3.000
 MCE  H13  C1  H11  108.03  3.000
 MCE  H12  C1  H11  108.82  3.000
 MCE  H13  C1  C2   109.01  3.000
 MCE  H12  C1  C2   111.42  3.000
 MCE  H11  C1  C2   111.41  3.000
 MCE  H22  C2  H21  108.74  3.000
 MCE  H22  C2  CL   106.49  3.000
 MCE  H21  C2  CL   106.47  3.000
 MCE  H22  C2  C1   111.96  3.000
 MCE  H21  C2  C1   111.97  3.000
 MCE  CL   C2  C1   110.91  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
 MCE  Var_01  H11  C1  C2  CL  -60.76  30.0  3

