# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:37:55 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: triphenyltin
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3
#
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
 T9T  T9T  'triphenyltin             '  ligand  34  19  .  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_T9T
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
 T9T  C1   C   CR6   0  -0.153  -0.9583   1.7817  -0.5329
 T9T  C2   C   CR16  0  -0.286  -2.1158   1.7166   0.2442
 T9T  C3   C   CR16  0  -0.300  -0.4212   3.0369  -0.8268
 T9T  C4   C   CR16  0  -0.241  -2.7164   2.8750   0.7232
 T9T  C5   C   CR16  0  -0.243  -1.0168   4.1960  -0.3450
 T9T  C6   C   CR16  0  -0.265  -2.1676   4.1165   0.4292
 T9T  SN7  SN  SN    0   0.622  -0.0341  -0.0061  -1.2955
 T9T  C8   C   CR6   0  -0.154   1.9868  -0.0801  -0.5579
 T9T  C9   C   CR16  0  -0.243   4.1375  -1.1886  -0.4381
 T9T  C10  C   CR16  0  -0.265   4.6194  -0.1836   0.3910
 T9T  C11  C   CR16  0  -0.299   2.8323  -1.1336  -0.9117
 T9T  C12  C   CR16  0  -0.241   3.7918   0.8741   0.7446
 T9T  C13  C   CR16  0  -0.286   2.4854   0.9253   0.2721
 T9T  C14  C   CR6   0  -0.152  -1.0887  -1.7087  -0.5071
 T9T  C15  C   CR16  0  -0.241  -1.1110  -3.7473   0.7997
 T9T  C16  C   CR16  0  -0.286  -0.4320  -2.6456   0.2927
 T9T  C17  C   CR16  0  -0.265  -2.4575  -3.9287   0.5115
 T9T  C18  C   CR16  0  -0.243  -3.1215  -3.0077  -0.2889
 T9T  C19  C   CR16  0  -0.301  -2.4397  -1.9092  -0.7979
 T9T  H2   H   HCR6  0   0.252  -2.5598   0.7585   0.4895
 T9T  H3   H   HCR6  0   0.258   0.4709   3.1247  -1.4368
 T9T  H4   H   HCR6  0   0.256  -3.6123   2.8067   1.3274
 T9T  H5   H   HCR6  0   0.256  -0.5838   5.1611  -0.5757
 T9T  H6   H   HCR6  0   0.258  -2.6360   5.0195   0.7992
 T9T  H9   H   HCR6  0   0.256   4.7794  -2.0140  -0.7198
 T9T  H10  H   HCR6  0   0.258   5.6367  -0.2243   0.7586
 T9T  H11  H   HCR6  0   0.258   2.4806  -1.9272  -1.5619
 T9T  H12  H   HCR6  0   0.256   4.1621   1.6610   1.3897
 T9T  H13  H   HCR6  0   0.252   1.8577   1.7585   0.5677
 T9T  H15  H   HCR6  0   0.256  -0.5877  -4.4632   1.4211
 T9T  H16  H   HCR6  0   0.253   0.6177  -2.5219   0.5345
 T9T  H17  H   HCR6  0   0.258  -2.9870  -4.7859   0.9072
 T9T  H18  H   HCR6  0   0.256  -4.1702  -3.1456  -0.5203
 T9T  H19  H   HCR6  0   0.258  -2.9774  -1.2082  -1.4266

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
 T9T  C1   C2   aromatic  1.396  0.020  1.396
 T9T  C1   C3   aromatic  1.396  0.020  1.396
 T9T  C1   SN7  single    2.152  0.020  2.152
 T9T  C2   C4   aromatic  1.390  0.020  1.390
 T9T  C3   C5   aromatic  1.389  0.020  1.389
 T9T  C4   C6   aromatic  1.389  0.020  1.389
 T9T  C5   C6   aromatic  1.389  0.020  1.389
 T9T  SN7  C8   single    2.153  0.020  2.153
 T9T  SN7  C14  single    2.152  0.020  2.152
 T9T  C8   C11  aromatic  1.396  0.020  1.396
 T9T  C8   C13  aromatic  1.396  0.020  1.396
 T9T  C9   C10  aromatic  1.389  0.020  1.389
 T9T  C9   C11  aromatic  1.390  0.020  1.390
 T9T  C10  C12  aromatic  1.389  0.020  1.389
 T9T  C12  C13  aromatic  1.390  0.020  1.390
 T9T  C14  C16  aromatic  1.396  0.020  1.396
 T9T  C14  C19  aromatic  1.396  0.020  1.396
 T9T  C15  C16  aromatic  1.390  0.020  1.390
 T9T  C15  C17  aromatic  1.389  0.020  1.389
 T9T  C17  C18  aromatic  1.389  0.020  1.389
 T9T  C18  C19  aromatic  1.389  0.020  1.389
 T9T  C2   H2   single    0.930  0.020  1.080
 T9T  C3   H3   single    0.930  0.020  1.080
 T9T  C4   H4   single    0.930  0.020  1.080
 T9T  C5   H5   single    0.930  0.020  1.080
 T9T  C6   H6   single    0.930  0.020  1.080
 T9T  C9   H9   single    0.930  0.020  1.080
 T9T  C10  H10  single    0.930  0.020  1.080
 T9T  C11  H11  single    0.930  0.020  1.080
 T9T  C12  H12  single    0.930  0.020  1.080
 T9T  C13  H13  single    0.930  0.020  1.080
 T9T  C15  H15  single    0.930  0.020  1.080
 T9T  C16  H16  single    0.930  0.020  1.080
 T9T  C17  H17  single    0.930  0.020  1.080
 T9T  C18  H18  single    0.930  0.020  1.080
 T9T  C19  H19  single    0.930  0.020  1.080

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
 T9T  SN7  C1   C3   120.46  3.000
 T9T  SN7  C1   C2   120.97  3.000
 T9T  C3   C1   C2   118.56  3.000
 T9T  H2   C2   C4   118.79  3.000
 T9T  H2   C2   C1   120.46  3.000
 T9T  C4   C2   C1   120.75  3.000
 T9T  H3   C3   C5   118.70  3.000
 T9T  H3   C3   C1   120.50  3.000
 T9T  C5   C3   C1   120.80  3.000
 T9T  H4   C4   C6   120.10  3.000
 T9T  H4   C4   C2   119.82  3.000
 T9T  C6   C4   C2   120.09  3.000
 T9T  H5   C5   C6   120.06  3.000
 T9T  H5   C5   C3   119.89  3.000
 T9T  C6   C5   C3   120.04  3.000
 T9T  H6   C6   C5   120.08  3.000
 T9T  H6   C6   C4   120.16  3.000
 T9T  C5   C6   C4   119.76  3.000
 T9T  C14  SN7  C8   107.90  3.000
 T9T  C14  SN7  C1   108.48  3.000
 T9T  C8   SN7  C1   108.08  3.000
 T9T  C13  C8   C11  118.54  3.000
 T9T  C13  C8   SN7  120.96  3.000
 T9T  C11  C8   SN7  120.50  3.000
 T9T  H9   C9   C11  119.89  3.000
 T9T  H9   C9   C10  120.07  3.000
 T9T  C11  C9   C10  120.04  3.000
 T9T  H10  C10  C12  120.15  3.000
 T9T  H10  C10  C9   120.10  3.000
 T9T  C12  C10  C9   119.75  3.000
 T9T  H11  C11  C9   118.68  3.000
 T9T  H11  C11  C8   120.50  3.000
 T9T  C9   C11  C8   120.82  3.000
 T9T  H12  C12  C13  119.81  3.000
 T9T  H12  C12  C10  120.09  3.000
 T9T  C13  C12  C10  120.10  3.000
 T9T  H13  C13  C12  118.66  3.000
 T9T  H13  C13  C8   120.58  3.000
 T9T  C12  C13  C8   120.75  3.000
 T9T  C19  C14  C16  118.56  3.000
 T9T  C19  C14  SN7  120.75  3.000
 T9T  C16  C14  SN7  120.68  3.000
 T9T  H15  C15  C17  120.09  3.000
 T9T  H15  C15  C16  119.82  3.000
 T9T  C17  C15  C16  120.09  3.000
 T9T  H16  C16  C15  118.81  3.000
 T9T  H16  C16  C14  120.44  3.000
 T9T  C15  C16  C14  120.74  3.000
 T9T  H17  C17  C18  120.12  3.000
 T9T  H17  C17  C15  120.12  3.000
 T9T  C18  C17  C15  119.76  3.000
 T9T  H18  C18  C19  119.85  3.000
 T9T  H18  C18  C17  120.11  3.000
 T9T  C19  C18  C17  120.04  3.000
 T9T  H19  C19  C18  118.69  3.000
 T9T  H19  C19  C14  120.51  3.000
 T9T  C18  C19  C14  120.79  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
 T9T  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 T9T  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 T9T  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 T9T  CONST_04  C5   C6   C4   C2      0.00   0.0  0
 T9T  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 T9T  CONST_06  C4   C6   C5   C3      0.00   0.0  0
 T9T  CONST_07  C10  C9   C11  C8      0.00   0.0  0
 T9T  CONST_08  C10  C12  C13  C8      0.00   0.0  0
 T9T  CONST_09  C13  C12  C10  C9      0.00   0.0  0
 T9T  CONST_10  C13  C8   C11  C9      0.00   0.0  0
 T9T  CONST_11  C12  C13  C8   C11     0.00   0.0  0
 T9T  CONST_12  C12  C10  C9   C11     0.00   0.0  0
 T9T  CONST_13  C17  C15  C16  C14     0.00   0.0  0
 T9T  CONST_14  C17  C18  C19  C14     0.00   0.0  0
 T9T  CONST_15  C19  C14  C16  C15     0.00   0.0  0
 T9T  CONST_16  C19  C18  C17  C15     0.00   0.0  0
 T9T  CONST_17  C18  C19  C14  C16     0.00   0.0  0
 T9T  CONST_18  C18  C17  C15  C16     0.00   0.0  0
 T9T  CONST_19  SN7  C1   C2   C4    180.00   0.0  0
 T9T  CONST_20  SN7  C1   C3   C5    180.00   0.0  0
 T9T  CONST_21  C9   C11  C8   SN7   180.00   0.0  0
 T9T  CONST_22  C12  C13  C8   SN7   180.00   0.0  0
 T9T  CONST_23  C15  C16  C14  SN7   180.00   0.0  0
 T9T  CONST_24  C18  C19  C14  SN7   180.00   0.0  0
 T9T  CONST_25  H4   C4   C2   C1    180.00   0.0  0
 T9T  CONST_26  H5   C5   C3   C1    180.00   0.0  0
 T9T  CONST_27  H3   C3   C1   C2    180.00   0.0  0
 T9T  CONST_28  H6   C6   C4   C2    180.00   0.0  0
 T9T  CONST_29  H2   C2   C1   C3    180.00   0.0  0
 T9T  CONST_30  H9   C9   C11  C8    180.00   0.0  0
 T9T  CONST_31  H12  C12  C13  C8    180.00   0.0  0
 T9T  CONST_32  H11  C11  C9   C10   180.00   0.0  0
 T9T  CONST_33  H13  C13  C12  C10   180.00   0.0  0
 T9T  CONST_34  H10  C10  C9   C11   180.00   0.0  0
 T9T  CONST_35  H15  C15  C16  C14   180.00   0.0  0
 T9T  CONST_36  H18  C18  C19  C14   180.00   0.0  0
 T9T  CONST_37  H19  C19  C14  C16   180.00   0.0  0
 T9T  CONST_38  H17  C17  C15  C16   180.00   0.0  0
 T9T  CONST_39  H16  C16  C15  C17   180.00   0.0  0
 T9T  Var_01    C11  C8   SN7  C1   -179.19  30.0  2
 T9T  Var_02    C16  C14  SN7  C1   -118.95  30.0  2
 T9T  Var_03    C8   SN7  C1   C2   -121.56  30.0  2

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
 T9T  plan-1  C1   0.020
 T9T  plan-1  C2   0.020
 T9T  plan-1  C3   0.020
 T9T  plan-1  C4   0.020
 T9T  plan-1  C5   0.020
 T9T  plan-1  C6   0.020
 T9T  plan-1  SN7  0.020
 T9T  plan-1  H2   0.020
 T9T  plan-1  H3   0.020
 T9T  plan-1  H4   0.020
 T9T  plan-1  H5   0.020
 T9T  plan-1  H6   0.020
 T9T  plan-2  SN7  0.020
 T9T  plan-2  C8   0.020
 T9T  plan-2  C9   0.020
 T9T  plan-2  C10  0.020
 T9T  plan-2  C11  0.020
 T9T  plan-2  C12  0.020
 T9T  plan-2  C13  0.020
 T9T  plan-2  H9   0.020
 T9T  plan-2  H10  0.020
 T9T  plan-2  H11  0.020
 T9T  plan-2  H12  0.020
 T9T  plan-2  H13  0.020
 T9T  plan-3  SN7  0.020
 T9T  plan-3  C14  0.020
 T9T  plan-3  C15  0.020
 T9T  plan-3  C16  0.020
 T9T  plan-3  C17  0.020
 T9T  plan-3  C18  0.020
 T9T  plan-3  C19  0.020
 T9T  plan-3  H15  0.020
 T9T  plan-3  H16  0.020
 T9T  plan-3  H17  0.020
 T9T  plan-3  H18  0.020
 T9T  plan-3  H19  0.020

