# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:00:21 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: tributylstannane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[Sn](CCCC)CCCC
#
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
 TBY  TBY  'tributylstannane         '  ligand  40  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TBY
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
 TBY  C11   C   CH2   0  -0.409   3.2593   0.1641  -0.3439
 TBY  C10   C   CH2   0  -0.703   2.2074  -0.9346  -0.2479
 TBY  SN1   SN  SN    0   0.684   0.2277  -0.3323  -0.9749
 TBY  C2    C   CH2   0  -0.703  -1.2404  -1.6180   0.0267
 TBY  C3    C   CH2   0  -0.409  -2.6727  -1.4874  -0.4770
 TBY  C4    C   CH2   0  -0.410  -3.6460  -2.4123   0.2506
 TBY  C5    C   CH3   0  -0.663  -5.0837  -2.2526  -0.2252
 TBY  C6    C   CH2   0  -0.706  -0.0813   1.7596  -0.3834
 TBY  C7    C   CH2   0  -0.408  -1.5336   2.1135  -0.0880
 TBY  C8    C   CH2   0  -0.407  -1.7261   3.5824   0.2799
 TBY  C9    C   CH3   0  -0.663  -3.1769   3.9331   0.5810
 TBY  C12   C   CH2   0  -0.410   4.6220  -0.2667   0.1946
 TBY  C13   C   CH3   0  -0.662   5.6684   0.8370   0.1182
 TBY  H11   H   HCH2  0   0.212   3.3763   0.4856  -1.3845
 TBY  H11A  H   HCH2  0   0.210   2.9286   1.0513   0.2069
 TBY  H10   H   HCH2  0   0.231   2.5300  -1.8247  -0.7941
 TBY  H10A  H   HCH2  0   0.231   2.0710  -1.2406   0.7949
 TBY  H2    H   HCH2  0   0.230  -0.8903  -2.6488  -0.0794
 TBY  H2A   H   HCH2  0   0.232  -1.1864  -1.3767   1.0941
 TBY  H3    H   HCH2  0   0.212  -3.0182  -0.4547  -0.3663
 TBY  H3A   H   HCH2  0   0.212  -2.7168  -1.7008  -1.5502
 TBY  H4    H   HCH2  0   0.208  -3.3255  -3.4500   0.1139
 TBY  H4A   H   HCH2  0   0.208  -3.5900  -2.2169   1.3260
 TBY  H5    H   HCH3  0   0.215  -5.4405  -1.2328  -0.0668
 TBY  H5A   H   HCH3  0   0.215  -5.1739  -2.4689  -1.2914
 TBY  H5B   H   HCH3  0   0.225  -5.7603  -2.9247   0.3043
 TBY  H6    H   HCH2  0   0.231   0.5445   1.9337   0.4981
 TBY  H6A   H   HCH2  0   0.231   0.3144   2.4003  -1.1755
 TBY  H7    H   HCH2  0   0.211  -2.1644   1.8818  -0.9530
 TBY  H7A   H   HCH2  0   0.210  -1.9129   1.4897   0.7285
 TBY  H8    H   HCH2  0   0.208  -1.1023   3.8217   1.1467
 TBY  H8A   H   HCH2  0   0.209  -1.3571   4.2077  -0.5393
 TBY  H9    H   HCH3  0   0.226  -3.2880   4.9833   0.8540
 TBY  H9A   H   HCH3  0   0.215  -3.8167   3.7478  -0.2839
 TBY  H9B   H   HCH3  0   0.215  -3.5624   3.3339   1.4080
 TBY  H12   H   HCH2  0   0.208   4.5095  -0.5930   1.2333
 TBY  H12A  H   HCH2  0   0.209   4.9666  -1.1435  -0.3624
 TBY  H13   H   HCH3  0   0.215   5.8402   1.1497  -0.9134
 TBY  H13A  H   HCH3  0   0.215   5.3521   1.7184   0.6796
 TBY  H13B  H   HCH3  0   0.225   6.6257   0.5120   0.5276

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
 TBY  C11  C10   single  1.524  0.020  1.524
 TBY  C11  C12   single  1.527  0.020  1.527
 TBY  C10  SN1   single  2.193  0.020  2.193
 TBY  SN1  C2    single  2.194  0.020  2.194
 TBY  SN1  C6    single  2.196  0.020  2.196
 TBY  C2   C3    single  1.524  0.020  1.524
 TBY  C3   C4    single  1.527  0.020  1.527
 TBY  C4   C5    single  1.523  0.020  1.523
 TBY  C6   C7    single  1.524  0.020  1.524
 TBY  C7   C8    single  1.526  0.020  1.526
 TBY  C8   C9    single  1.523  0.020  1.523
 TBY  C12  C13   single  1.523  0.020  1.523
 TBY  C11  H11   single  0.970  0.020  1.090
 TBY  C11  H11A  single  0.970  0.020  1.090
 TBY  C10  H10   single  0.970  0.020  1.090
 TBY  C10  H10A  single  0.970  0.020  1.090
 TBY  C2   H2    single  0.970  0.020  1.090
 TBY  C2   H2A   single  0.970  0.020  1.090
 TBY  C3   H3    single  0.970  0.020  1.090
 TBY  C3   H3A   single  0.970  0.020  1.090
 TBY  C4   H4    single  0.970  0.020  1.090
 TBY  C4   H4A   single  0.970  0.020  1.090
 TBY  C5   H5    single  0.970  0.020  1.090
 TBY  C5   H5A   single  0.970  0.020  1.090
 TBY  C5   H5B   single  0.970  0.020  1.090
 TBY  C6   H6    single  0.970  0.020  1.090
 TBY  C6   H6A   single  0.970  0.020  1.090
 TBY  C7   H7    single  0.970  0.020  1.090
 TBY  C7   H7A   single  0.970  0.020  1.090
 TBY  C8   H8    single  0.970  0.020  1.090
 TBY  C8   H8A   single  0.970  0.020  1.090
 TBY  C9   H9    single  0.970  0.020  1.090
 TBY  C9   H9A   single  0.970  0.020  1.090
 TBY  C9   H9B   single  0.970  0.020  1.090
 TBY  C12  H12   single  0.970  0.020  1.090
 TBY  C12  H12A  single  0.970  0.020  1.090
 TBY  C13  H13   single  0.970  0.020  1.090
 TBY  C13  H13A  single  0.970  0.020  1.090
 TBY  C13  H13B  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
 TBY  H11A  C11  H11   105.79  3.000
 TBY  H11A  C11  C12   108.70  3.000
 TBY  H11   C11  C12   108.81  3.000
 TBY  H11A  C11  C10   110.11  3.000
 TBY  H11   C11  C10   110.20  3.000
 TBY  C12   C11  C10   112.97  3.000
 TBY  H10A  C10  H10   106.56  3.000
 TBY  H10A  C10  SN1   106.25  3.000
 TBY  H10   C10  SN1   108.93  3.000
 TBY  H10A  C10  C11   110.33  3.000
 TBY  H10   C10  C11   110.60  3.000
 TBY  SN1   C10  C11   113.84  3.000
 TBY  C6    SN1  C2    109.95  3.000
 TBY  C6    SN1  C10   107.42  3.000
 TBY  C2    SN1  C10   106.97  3.000
 TBY  H2A   C2   H2    106.63  3.000
 TBY  H2A   C2   C3    110.46  3.000
 TBY  H2    C2   C3    110.46  3.000
 TBY  H2A   C2   SN1   106.42  3.000
 TBY  H2    C2   SN1   107.09  3.000
 TBY  C3    C2   SN1   115.33  3.000
 TBY  H3A   C3   H3    105.68  3.000
 TBY  H3A   C3   C4    108.86  3.000
 TBY  H3    C3   C4    108.78  3.000
 TBY  H3A   C3   C2    110.19  3.000
 TBY  H3    C3   C2    110.13  3.000
 TBY  C4    C3   C2    112.93  3.000
 TBY  H4A   C4   H4    106.08  3.000
 TBY  H4A   C4   C5    109.66  3.000
 TBY  H4    C4   C5    109.69  3.000
 TBY  H4A   C4   C3    109.11  3.000
 TBY  H4    C4   C3    109.15  3.000
 TBY  C5    C4   C3    112.92  3.000
 TBY  H5B   C5   H5A   107.51  3.000
 TBY  H5B   C5   H5    107.60  3.000
 TBY  H5A   C5   H5    107.44  3.000
 TBY  H5B   C5   C4    111.67  3.000
 TBY  H5A   C5   C4    111.24  3.000
 TBY  H5    C5   C4    111.17  3.000
 TBY  H6A   C6   H6    106.46  3.000
 TBY  H6A   C6   C7    110.45  3.000
 TBY  H6    C6   C7    110.59  3.000
 TBY  H6A   C6   SN1   108.20  3.000
 TBY  H6    C6   SN1   106.73  3.000
 TBY  C7    C6   SN1   114.06  3.000
 TBY  H7A   C7   H7    105.60  3.000
 TBY  H7A   C7   C8    108.95  3.000
 TBY  H7    C7   C8    108.74  3.000
 TBY  H7A   C7   C6    110.02  3.000
 TBY  H7    C7   C6    110.28  3.000
 TBY  C8    C7   C6    112.98  3.000
 TBY  H8A   C8   H8    106.01  3.000
 TBY  H8A   C8   C9    109.73  3.000
 TBY  H8    C8   C9    109.64  3.000
 TBY  H8A   C8   C7    109.08  3.000
 TBY  H8    C8   C7    109.23  3.000
 TBY  C9    C8   C7    112.92  3.000
 TBY  H9B   C9   H9A   107.45  3.000
 TBY  H9B   C9   H9    107.63  3.000
 TBY  H9A   C9   H9    107.58  3.000
 TBY  H9B   C9   C8    111.09  3.000
 TBY  H9A   C9   C8    111.26  3.000
 TBY  H9    C9   C8    111.61  3.000
 TBY  H12A  C12  H12   106.05  3.000
 TBY  H12A  C12  C13   109.80  3.000
 TBY  H12   C12  C13   109.53  3.000
 TBY  H12A  C12  C11   109.11  3.000
 TBY  H12   C12  C11   109.09  3.000
 TBY  C13   C12  C11   113.02  3.000
 TBY  H13B  C13  H13A  107.57  3.000
 TBY  H13B  C13  H13   107.57  3.000
 TBY  H13A  C13  H13   107.47  3.000
 TBY  H13B  C13  C12   111.61  3.000
 TBY  H13A  C13  C12   111.11  3.000
 TBY  H13   C13  C12   111.30  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
 TBY  Var_01  C2   SN1  C10  C11  -155.38  30.0  3
 TBY  Var_02  C13  C12  C11  C10  -179.14  30.0  3
 TBY  Var_03  C3   C2   SN1  C10  -172.25  30.0  3
 TBY  Var_04  C7   C6   SN1  C10  -147.87  30.0  3
 TBY  Var_05  C12  C11  C10  SN1   178.78  30.0  3
 TBY  Var_06  C4   C3   C2   SN1   179.62  30.0  3
 TBY  Var_07  C8   C7   C6   SN1  -178.28  30.0  3
 TBY  Var_08  C5   C4   C3   C2    178.33  30.0  3
 TBY  Var_09  C9   C8   C7   C6   -179.74  30.0  3
 TBY  Var_10  H13  C13  C12  C11   -61.00  30.0  3
 TBY  Var_11  H5   C5   C4   C3    -60.04  30.0  3
 TBY  Var_12  H9   C9   C8   C7    179.23  30.0  3

