# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 02:32:34 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: ethyl(trimethyl)silane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[Si](C)(C)C
#
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
 CEQ  CEQ  'ethyl(trimethyl)silane   '  ligand  20  6  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CEQ
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
 CEQ  SI1  SI  SI    0   1.055   0.0013  -0.0148  -0.4044
 CEQ  C2   C   CH3   0  -0.971  -0.0290   1.1977  -1.8502
 CEQ  C3   C   CH3   0  -0.981   1.5562  -1.0802  -0.5076
 CEQ  C4   C   CH3   0  -0.981  -1.5190  -1.1316  -0.4824
 CEQ  C5   C   CH2   0  -0.714  -0.0004   0.9557   1.2198
 CEQ  C6   C   CH3   0  -0.672   0.0208   0.0762   2.4707
 CEQ  H21  H   HCH3  0   0.238  -0.0293   0.6770  -2.8098
 CEQ  H22  H   HCH3  0   0.238  -0.9186   1.8297  -1.8173
 CEQ  H23  H   HCH3  0   0.238   0.8427   1.8546  -1.8314
 CEQ  H31  H   HCH3  0   0.238   2.4618  -0.4733  -0.4447
 CEQ  H32  H   HCH3  0   0.237   1.5950  -1.8153   0.2986
 CEQ  H33  H   HCH3  0   0.238   1.5930  -1.6288  -1.4511
 CEQ  H41  H   HCH3  0   0.238  -2.4435  -0.5542  -0.4167
 CEQ  H42  H   HCH3  0   0.238  -1.5458  -1.6911  -1.4197
 CEQ  H43  H   HCH3  0   0.237  -1.5249  -1.8584   0.3322
 CEQ  H51  H   HCH2  0   0.229  -0.8814   1.6057   1.2359
 CEQ  H52  H   HCH2  0   0.229   0.8638   1.6281   1.2227
 CEQ  H61  H   HCH3  0   0.229   0.0190   0.6700   3.3868
 CEQ  H62  H   HCH3  0   0.218  -0.8483  -0.5827   2.5135
 CEQ  H63  H   HCH3  0   0.219   0.9087  -0.5578   2.5007

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
 CEQ  SI1  C2   single  1.887  0.020  1.887
 CEQ  SI1  C3   single  1.888  0.020  1.888
 CEQ  SI1  C4   single  1.888  0.020  1.888
 CEQ  SI1  C5   single  1.892  0.020  1.892
 CEQ  C2   H21  single  0.970  0.020  1.090
 CEQ  C2   H22  single  0.970  0.020  1.090
 CEQ  C2   H23  single  0.970  0.020  1.090
 CEQ  C3   H31  single  0.970  0.020  1.090
 CEQ  C3   H32  single  0.970  0.020  1.090
 CEQ  C3   H33  single  0.970  0.020  1.090
 CEQ  C4   H41  single  0.970  0.020  1.090
 CEQ  C4   H42  single  0.970  0.020  1.090
 CEQ  C4   H43  single  0.970  0.020  1.090
 CEQ  C5   C6   single  1.529  0.020  1.529
 CEQ  C5   H51  single  0.970  0.020  1.090
 CEQ  C5   H52  single  0.970  0.020  1.090
 CEQ  C6   H61  single  0.970  0.020  1.090
 CEQ  C6   H62  single  0.970  0.020  1.090
 CEQ  C6   H63  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
 CEQ  C5   SI1  C4   109.76  3.000
 CEQ  C5   SI1  C3   109.70  3.000
 CEQ  C4   SI1  C3   109.10  3.000
 CEQ  C5   SI1  C2   109.15  3.000
 CEQ  C4   SI1  C2   109.60  3.000
 CEQ  C3   SI1  C2   109.51  3.000
 CEQ  H23  C2   H22  107.56  3.000
 CEQ  H23  C2   H21  107.60  3.000
 CEQ  H22  C2   H21  107.60  3.000
 CEQ  H23  C2   SI1  111.14  3.000
 CEQ  H22  C2   SI1  111.22  3.000
 CEQ  H21  C2   SI1  111.53  3.000
 CEQ  H33  C3   H32  107.38  3.000
 CEQ  H33  C3   H31  107.53  3.000
 CEQ  H32  C3   H31  107.59  3.000
 CEQ  H33  C3   SI1  111.00  3.000
 CEQ  H32  C3   SI1  111.65  3.000
 CEQ  H31  C3   SI1  111.48  3.000
 CEQ  H43  C4   H42  107.41  3.000
 CEQ  H43  C4   H41  107.61  3.000
 CEQ  H42  C4   H41  107.57  3.000
 CEQ  H43  C4   SI1  111.55  3.000
 CEQ  H42  C4   SI1  111.00  3.000
 CEQ  H41  C4   SI1  111.50  3.000
 CEQ  H52  C5   H51  105.69  3.000
 CEQ  H52  C5   C6   109.88  3.000
 CEQ  H51  C5   C6   109.90  3.000
 CEQ  H52  C5   SI1  108.46  3.000
 CEQ  H51  C5   SI1  108.53  3.000
 CEQ  C6   C5   SI1  114.03  3.000
 CEQ  H63  C6   H62  107.22  3.000
 CEQ  H63  C6   H61  107.12  3.000
 CEQ  H62  C6   H61  107.10  3.000
 CEQ  H63  C6   C5   111.58  3.000
 CEQ  H62  C6   C5   111.60  3.000
 CEQ  H61  C6   C5   111.94  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
 CEQ  Var_01  C6   C5  SI1  C2    179.90  30.0  3
 CEQ  Var_02  H61  C6  C5   SI1  -179.98  30.0  3
 CEQ  Var_03  H31  C3  SI1  C2     61.24  30.0  3
 CEQ  Var_04  H41  C4  SI1  C2    -60.61  30.0  3
 CEQ  Var_05  H21  C2  SI1  C3     59.92  30.0  3

