# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:59:37 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: (methyltellanyl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Te]CC([O-])=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
 MTD  MTD  '(methyltellanyl)acetate  '  ligand  11  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MTD
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
 MTD  O5   O   O      0  -0.602   9.1292  29.0821  23.4674
 MTD  O6   O   OC    -1  -0.596   9.3755  29.0198  25.6852
 MTD  C1   C   C      0   0.445   9.4730  29.5591  24.5614
 MTD  C2   C   CH2    0  -0.772  10.0857  30.9665  24.5349
 MTD  TE3  TE  TE     0   0.118  10.5464  31.4792  26.5763
 MTD  C4   C   CH3    0  -0.892  11.3300  33.4561  26.1303
 MTD  H21  H   HCH2   0   0.268  10.9922  30.9928  23.9270
 MTD  H22  H   HCH2   0   0.267   9.3902  31.6945  24.1131
 MTD  H41  H   HCH3   0   0.256  11.6268  33.9259  27.0667
 MTD  H42  H   HCH3   0   0.254  12.1983  33.3834  25.4791
 MTD  H43  H   HCH3   0   0.254  10.5663  34.0673  25.6543

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
 MTD  O5   C1   deloc   1.242  0.020  1.242
 MTD  O6   C1   deloc   1.250  0.020  1.250
 MTD  C1   C2   single  1.535  0.020  1.535
 MTD  C2   TE3  single  2.155  0.020  2.155
 MTD  C2   H21  single  0.970  0.020  1.090
 MTD  C2   H22  single  0.970  0.020  1.090
 MTD  TE3  C4   single  2.173  0.020  2.173
 MTD  C4   H41  single  0.970  0.020  1.090
 MTD  C4   H42  single  0.970  0.020  1.090
 MTD  C4   H43  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
 MTD  C2   C1   O6   116.24  3.000
 MTD  C2   C1   O5   116.57  3.000
 MTD  O6   C1   O5   127.19  3.000
 MTD  H22  C2   H21  107.33  3.000
 MTD  H22  C2   TE3  110.10  3.000
 MTD  H21  C2   TE3  110.14  3.000
 MTD  H22  C2   C1   111.33  3.000
 MTD  H21  C2   C1   111.29  3.000
 MTD  TE3  C2   C1   106.68  3.000
 MTD  C4   TE3  C2    95.69  3.000
 MTD  H43  C4   H42  109.63  3.000
 MTD  H43  C4   H41  108.98  3.000
 MTD  H42  C4   H41  109.03  3.000
 MTD  H43  C4   TE3  110.35  3.000
 MTD  H42  C4   TE3  110.49  3.000
 MTD  H41  C4   TE3  108.32  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
 MTD  Var_01  TE3  C2  C1   O5  179.60  30.0  3
 MTD  Var_02  H41  C4  TE3  C2  179.30  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MTD  plan-1  O5  0.020
 MTD  plan-1  O6  0.020
 MTD  plan-1  C1  0.020
 MTD  plan-1  C2  0.020

