# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:47:52 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: propane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC
#
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
 TME  TME  'propane                  '  ligand  11  3  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TME
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
 TME  C1   C  CH3   0  -0.656   1.2763  -0.2789   0.0075
 TME  C2   C  CH2   0  -0.424   0.0116   0.5695   0.0121
 TME  C3   C  CH3   0  -0.656  -1.2531  -0.2789   0.0035
 TME  H11  H  HCH3  0   0.215   1.3163  -0.9268   0.8855
 TME  H12  H  HCH3  0   0.215   1.3147  -0.9201  -0.8755
 TME  H13  H  HCH3  0   0.225   2.1773   0.3360   0.0090
 TME  H21  H  HCH2  0   0.214   0.0102   1.2196   0.8907
 TME  H22  H  HCH2  0   0.214   0.0128   1.2338  -0.8561
 TME  H31  H  HCH3  0   0.215  -1.2936  -0.9303   0.8789
 TME  H32  H  HCH3  0   0.225  -2.1540   0.3359   0.0068
 TME  H33  H  HCH3  0   0.215  -1.2908  -0.9165  -0.8820

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
 TME  C1  C2   single  1.523  0.020  1.523
 TME  C1  H11  single  0.970  0.020  1.090
 TME  C1  H12  single  0.970  0.020  1.090
 TME  C1  H13  single  0.970  0.020  1.090
 TME  C2  C3   single  1.523  0.020  1.523
 TME  C2  H21  single  0.970  0.020  1.090
 TME  C2  H22  single  0.970  0.020  1.090
 TME  C3  H31  single  0.970  0.020  1.090
 TME  C3  H32  single  0.970  0.020  1.090
 TME  C3  H33  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
 TME  H13  C1  H12  107.64  3.000
 TME  H13  C1  H11  107.65  3.000
 TME  H12  C1  H11  107.49  3.000
 TME  H13  C1  C2   111.83  3.000
 TME  H12  C1  C2   111.02  3.000
 TME  H11  C1  C2   111.01  3.000
 TME  H22  C2  H21  106.08  3.000
 TME  H22  C2  C3   109.57  3.000
 TME  H21  C2  C3   109.56  3.000
 TME  H22  C2  C1   109.59  3.000
 TME  H21  C2  C1   109.56  3.000
 TME  C3   C2  C1   112.29  3.000
 TME  H33  C3  H32  107.64  3.000
 TME  H33  C3  H31  107.49  3.000
 TME  H32  C3  H31  107.64  3.000
 TME  H33  C3  C2   111.01  3.000
 TME  H32  C3  C2   111.84  3.000
 TME  H31  C3  C2   111.02  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
 TME  Var_01  H31  C3  C2  C1   59.75  30.0  3
 TME  Var_02  H11  C1  C2  C3  -60.02  30.0  3

