# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:27:41 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: tetraphenylstibonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4
#
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
 118  118  'tetraphenylstibonium     '  ligand  45  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_118
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
 118  SB   SB  SB    1   1.238  71.2699  138.5539  83.6146
 118  C1A  C   CR6   0  -0.198  70.8291  140.4507  82.8476
 118  C2A  C   CR16  0  -0.277  71.7415  141.4853  83.0356
 118  C3A  C   CR16  0  -0.240  71.4630  142.7383  82.5077
 118  C4A  C   CR16  0  -0.240  70.2856  142.9504  81.8025
 118  C5A  C   CR16  0  -0.241  69.3783  141.9143  81.6232
 118  C6A  C   CR16  0  -0.252  69.6458  140.6567  82.1454
 118  C1C  C   CR6   0  -0.198  69.5234  137.4155  83.7903
 118  C6C  C   CR16  0  -0.284  68.9262  136.9063  82.6403
 118  C5C  C   CR16  0  -0.240  67.7559  136.1697  82.7543
 118  C4C  C   CR16  0  -0.240  67.1944  135.9444  84.0045
 118  C3C  C   CR16  0  -0.241  67.7993  136.4508  85.1473
 118  C2C  C   CR16  0  -0.248  68.9691  137.1908  85.0462
 118  C1D  C   CR6   0  -0.202  72.1631  138.7892  85.4920
 118  C6D  C   CR16  0  -0.250  73.3044  138.0587  85.8071
 118  C5D  C   CR16  0  -0.241  73.8819  138.2123  87.0598
 118  C4D  C   CR16  0  -0.239  73.3217  139.0848  87.9833
 118  C3D  C   CR16  0  -0.240  72.1838  139.8129  87.6606
 118  C2D  C   CR16  0  -0.280  71.5979  139.6695  86.4111
 118  C6B  C   CR16  0  -0.251  73.3346  138.2744  81.4084
 118  C5B  C   CR16  0  -0.241  74.2197  137.5998  80.5793
 118  C4B  C   CR16  0  -0.240  74.3540  136.2211  80.6784
 118  C3B  C   CR16  0  -0.240  73.6026  135.5071  81.6027
 118  C2B  C   CR16  0  -0.276  72.7124  136.1699  82.4357
 118  C1B  C   CR6   0  -0.199  72.5865  137.5526  82.3330
 118  H2A  H   HCR6  0   0.282  72.6602  141.3358  83.5902
 118  H3A  H   HCR6  0   0.277  72.1663  143.5474  82.6507
 118  H4A  H   HCR6  0   0.277  70.0720  143.9289  81.3932
 118  H5A  H   HCR6  0   0.276  68.4598  142.0828  81.0774
 118  H6A  H   HCR6  0   0.275  68.9263  139.8597  82.0027
 118  H6C  H   HCR6  0   0.287  69.3586  137.0681  81.6605
 118  H5C  H   HCR6  0   0.277  67.2853  135.7724  81.8651
 118  H4C  H   HCR6  0   0.276  66.2827  135.3680  84.0888
 118  H3C  H   HCR6  0   0.276  67.3625  136.2719  86.1204
 118  H2C  H   HCR6  0   0.275  69.4338  137.5761  85.9456
 118  H6D  H   HCR6  0   0.278  73.7554  137.3793  85.0943
 118  H5D  H   HCR6  0   0.276  74.7718  137.6507  87.3112
 118  H4D  H   HCR6  0   0.276  73.7751  139.2002  88.9588
 118  H3D  H   HCR6  0   0.277  71.7503  140.4953  88.3791
 118  H2D  H   HCR6  0   0.286  70.7147  140.2479  86.1690
 118  H5B  H   HCR6  0   0.276  74.8013  138.1545  79.8554
 118  H4B  H   HCR6  0   0.276  75.0455  135.6990  80.0305
 118  H3B  H   HCR6  0   0.277  73.7072  134.4331  81.6772
 118  H2B  H   HCR6  0   0.283  72.1269  135.6005  83.1472
 118  H6B  H   HCR6  0   0.276  73.2354  139.3491  81.3174

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
 118  SB   C1A  single    2.093  0.020  2.093
 118  SB   C1C  single    2.092  0.020  2.092
 118  SB   C1D  single    2.092  0.020  2.092
 118  SB   C1B  single    2.092  0.020  2.092
 118  C1A  C2A  aromatic  1.392  0.020  1.392
 118  C1A  C6A  aromatic  1.391  0.020  1.391
 118  C2A  C3A  aromatic  1.388  0.020  1.388
 118  C2A  H2A  single    0.930  0.020  1.080
 118  C3A  C4A  aromatic  1.389  0.020  1.389
 118  C3A  H3A  single    0.930  0.020  1.080
 118  C4A  C5A  aromatic  1.389  0.020  1.389
 118  C4A  H4A  single    0.930  0.020  1.080
 118  C5A  C6A  aromatic  1.388  0.020  1.388
 118  C5A  H5A  single    0.930  0.020  1.080
 118  C6A  H6A  single    0.930  0.020  1.080
 118  C1C  C6C  aromatic  1.392  0.020  1.392
 118  C1C  C2C  aromatic  1.391  0.020  1.391
 118  C6C  C5C  aromatic  1.387  0.020  1.387
 118  C6C  H6C  single    0.930  0.020  1.080
 118  C5C  C4C  aromatic  1.389  0.020  1.389
 118  C5C  H5C  single    0.930  0.020  1.080
 118  C4C  C3C  aromatic  1.389  0.020  1.389
 118  C4C  H4C  single    0.930  0.020  1.080
 118  C3C  C2C  aromatic  1.388  0.020  1.388
 118  C3C  H3C  single    0.930  0.020  1.080
 118  C2C  H2C  single    0.930  0.020  1.080
 118  C1D  C6D  aromatic  1.391  0.020  1.391
 118  C1D  C2D  aromatic  1.393  0.020  1.393
 118  C6D  C5D  aromatic  1.388  0.020  1.388
 118  C6D  H6D  single    0.930  0.020  1.080
 118  C5D  C4D  aromatic  1.389  0.020  1.389
 118  C5D  H5D  single    0.930  0.020  1.080
 118  C4D  C3D  aromatic  1.389  0.020  1.389
 118  C4D  H4D  single    0.930  0.020  1.080
 118  C3D  C2D  aromatic  1.388  0.020  1.388
 118  C3D  H3D  single    0.930  0.020  1.080
 118  C2D  H2D  single    0.930  0.020  1.080
 118  C6B  C5B  aromatic  1.388  0.020  1.388
 118  C6B  C1B  aromatic  1.391  0.020  1.391
 118  C6B  H6B  single    0.930  0.020  1.080
 118  C5B  C4B  aromatic  1.389  0.020  1.389
 118  C5B  H5B  single    0.930  0.020  1.080
 118  C4B  C3B  aromatic  1.389  0.020  1.389
 118  C4B  H4B  single    0.930  0.020  1.080
 118  C3B  C2B  aromatic  1.388  0.020  1.388
 118  C3B  H3B  single    0.930  0.020  1.080
 118  C2B  C1B  aromatic  1.392  0.020  1.392
 118  C2B  H2B  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
 118  C1B  SB   C1D  109.55  3.000
 118  C1B  SB   C1C  108.44  3.000
 118  C1D  SB   C1C  110.01  3.000
 118  C1B  SB   C1A  109.98  3.000
 118  C1D  SB   C1A  108.47  3.000
 118  C1C  SB   C1A  110.37  3.000
 118  C6A  C1A  C2A  121.03  3.000
 118  C6A  C1A  SB   119.88  3.000
 118  C2A  C1A  SB   119.08  3.000
 118  H2A  C2A  C3A  119.30  3.000
 118  H2A  C2A  C1A  121.48  3.000
 118  C3A  C2A  C1A  119.21  3.000
 118  H3A  C3A  C4A  120.28  3.000
 118  H3A  C3A  C2A  119.64  3.000
 118  C4A  C3A  C2A  120.08  3.000
 118  H4A  C4A  C5A  119.80  3.000
 118  H4A  C4A  C3A  119.84  3.000
 118  C5A  C4A  C3A  120.36  3.000
 118  H5A  C5A  C6A  119.65  3.000
 118  H5A  C5A  C4A  120.24  3.000
 118  C6A  C5A  C4A  120.11  3.000
 118  H6A  C6A  C5A  119.29  3.000
 118  H6A  C6A  C1A  121.50  3.000
 118  C5A  C6A  C1A  119.21  3.000
 118  C2C  C1C  C6C  121.05  3.000
 118  C2C  C1C  SB   119.76  3.000
 118  C6C  C1C  SB   119.19  3.000
 118  H6C  C6C  C5C  119.36  3.000
 118  H6C  C6C  C1C  121.42  3.000
 118  C5C  C6C  C1C  119.21  3.000
 118  H5C  C5C  C4C  120.30  3.000
 118  H5C  C5C  C6C  119.63  3.000
 118  C4C  C5C  C6C  120.07  3.000
 118  H4C  C4C  C3C  119.82  3.000
 118  H4C  C4C  C5C  119.81  3.000
 118  C3C  C4C  C5C  120.37  3.000
 118  H3C  C3C  C2C  119.61  3.000
 118  H3C  C3C  C4C  120.28  3.000
 118  C2C  C3C  C4C  120.11  3.000
 118  H2C  C2C  C3C  119.40  3.000
 118  H2C  C2C  C1C  121.42  3.000
 118  C3C  C2C  C1C  119.19  3.000
 118  C2D  C1D  C6D  121.02  3.000
 118  C2D  C1D  SB   119.34  3.000
 118  C6D  C1D  SB   119.63  3.000
 118  H6D  C6D  C5D  119.35  3.000
 118  H6D  C6D  C1D  121.46  3.000
 118  C5D  C6D  C1D  119.19  3.000
 118  H5D  C5D  C4D  120.23  3.000
 118  H5D  C5D  C6D  119.64  3.000
 118  C4D  C5D  C6D  120.13  3.000
 118  H4D  C4D  C3D  119.80  3.000
 118  H4D  C4D  C5D  119.84  3.000
 118  C3D  C4D  C5D  120.36  3.000
 118  H3D  C3D  C2D  119.61  3.000
 118  H3D  C3D  C4D  120.32  3.000
 118  C2D  C3D  C4D  120.07  3.000
 118  H2D  C2D  C3D  119.37  3.000
 118  H2D  C2D  C1D  121.40  3.000
 118  C3D  C2D  C1D  119.23  3.000
 118  H6B  C6B  C1B  121.43  3.000
 118  H6B  C6B  C5B  119.37  3.000
 118  C1B  C6B  C5B  119.20  3.000
 118  H5B  C5B  C4B  120.33  3.000
 118  H5B  C5B  C6B  119.57  3.000
 118  C4B  C5B  C6B  120.11  3.000
 118  H4B  C4B  C3B  119.75  3.000
 118  H4B  C4B  C5B  119.88  3.000
 118  C3B  C4B  C5B  120.37  3.000
 118  H3B  C3B  C2B  119.67  3.000
 118  H3B  C3B  C4B  120.26  3.000
 118  C2B  C3B  C4B  120.07  3.000
 118  H2B  C2B  C1B  121.44  3.000
 118  H2B  C2B  C3B  119.34  3.000
 118  C1B  C2B  C3B  119.22  3.000
 118  C2B  C1B  C6B  121.04  3.000
 118  C2B  C1B  SB   119.14  3.000
 118  C6B  C1B  SB   119.81  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
 118  CONST_01  C4A  C3A  C2A  C1A     0.00   0.0  0
 118  CONST_02  C4A  C5A  C6A  C1A     0.00   0.0  0
 118  CONST_03  C5A  C6A  C1A  C2A     0.00   0.0  0
 118  CONST_04  C5A  C4A  C3A  C2A     0.00   0.0  0
 118  CONST_05  C6A  C1A  C2A  C3A     0.00   0.0  0
 118  CONST_06  C6A  C5A  C4A  C3A     0.00   0.0  0
 118  CONST_07  C4C  C5C  C6C  C1C     0.00   0.0  0
 118  CONST_08  C4C  C3C  C2C  C1C     0.00   0.0  0
 118  CONST_09  C3C  C2C  C1C  C6C     0.00   0.0  0
 118  CONST_10  C3C  C4C  C5C  C6C     0.00   0.0  0
 118  CONST_11  C2C  C1C  C6C  C5C     0.00   0.0  0
 118  CONST_12  C2C  C3C  C4C  C5C     0.00   0.0  0
 118  CONST_13  C4D  C5D  C6D  C1D     0.00   0.0  0
 118  CONST_14  C4D  C3D  C2D  C1D     0.00   0.0  0
 118  CONST_15  C3D  C2D  C1D  C6D     0.00   0.0  0
 118  CONST_16  C3D  C4D  C5D  C6D     0.00   0.0  0
 118  CONST_17  C2D  C1D  C6D  C5D     0.00   0.0  0
 118  CONST_18  C2D  C3D  C4D  C5D     0.00   0.0  0
 118  CONST_19  C3B  C4B  C5B  C6B     0.00   0.0  0
 118  CONST_20  C3B  C2B  C1B  C6B     0.00   0.0  0
 118  CONST_21  C2B  C1B  C6B  C5B     0.00   0.0  0
 118  CONST_22  C2B  C3B  C4B  C5B     0.00   0.0  0
 118  CONST_23  C1B  C6B  C5B  C4B     0.00   0.0  0
 118  CONST_24  C1B  C2B  C3B  C4B     0.00   0.0  0
 118  CONST_25  C3A  C2A  C1A  SB    180.00   0.0  0
 118  CONST_26  C5A  C6A  C1A  SB    180.00   0.0  0
 118  CONST_27  C5C  C6C  C1C  SB    180.00   0.0  0
 118  CONST_28  C3C  C2C  C1C  SB    180.00   0.0  0
 118  CONST_29  C5D  C6D  C1D  SB    180.00   0.0  0
 118  CONST_30  C3D  C2D  C1D  SB    180.00   0.0  0
 118  CONST_31  C5B  C6B  C1B  SB    180.00   0.0  0
 118  CONST_32  C3B  C2B  C1B  SB    180.00   0.0  0
 118  CONST_33  H3A  C3A  C2A  C1A   180.00   0.0  0
 118  CONST_34  H5A  C5A  C6A  C1A   180.00   0.0  0
 118  CONST_35  H6A  C6A  C1A  C2A   180.00   0.0  0
 118  CONST_36  H4A  C4A  C3A  C2A   180.00   0.0  0
 118  CONST_37  H2A  C2A  C3A  C4A   180.00   0.0  0
 118  CONST_38  H5C  C5C  C6C  C1C   180.00   0.0  0
 118  CONST_39  H3C  C3C  C2C  C1C   180.00   0.0  0
 118  CONST_40  H2C  C2C  C1C  C6C   180.00   0.0  0
 118  CONST_41  H4C  C4C  C5C  C6C   180.00   0.0  0
 118  CONST_42  H6C  C6C  C5C  C4C   180.00   0.0  0
 118  CONST_43  H5D  C5D  C6D  C1D   180.00   0.0  0
 118  CONST_44  H3D  C3D  C2D  C1D   180.00   0.0  0
 118  CONST_45  H2D  C2D  C1D  C6D   180.00   0.0  0
 118  CONST_46  H4D  C4D  C5D  C6D   180.00   0.0  0
 118  CONST_47  H6D  C6D  C5D  C4D   180.00   0.0  0
 118  CONST_48  H4B  C4B  C5B  C6B   180.00   0.0  0
 118  CONST_49  H2B  C2B  C1B  C6B   180.00   0.0  0
 118  CONST_50  H3B  C3B  C4B  C5B   180.00   0.0  0
 118  CONST_51  H6B  C6B  C5B  C4B   180.00   0.0  0
 118  CONST_52  H5B  C5B  C4B  C3B   180.00   0.0  0
 118  Var_01    C6C  C1C  SB   C1A    73.58  30.0  2
 118  Var_02    C6D  C1D  SB   C1A  -134.22  30.0  2
 118  Var_03    C6B  C1B  SB   C1A    19.13  30.0  2
 118  Var_04    C1C  SB   C1A  C2A   160.22  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
 118  plan-1  SB   0.020
 118  plan-1  C1A  0.020
 118  plan-1  C2A  0.020
 118  plan-1  C3A  0.020
 118  plan-1  C4A  0.020
 118  plan-1  C5A  0.020
 118  plan-1  C6A  0.020
 118  plan-1  H2A  0.020
 118  plan-1  H3A  0.020
 118  plan-1  H4A  0.020
 118  plan-1  H5A  0.020
 118  plan-1  H6A  0.020
 118  plan-2  SB   0.020
 118  plan-2  C1C  0.020
 118  plan-2  C6C  0.020
 118  plan-2  C5C  0.020
 118  plan-2  C4C  0.020
 118  plan-2  C3C  0.020
 118  plan-2  C2C  0.020
 118  plan-2  H6C  0.020
 118  plan-2  H5C  0.020
 118  plan-2  H4C  0.020
 118  plan-2  H3C  0.020
 118  plan-2  H2C  0.020
 118  plan-3  SB   0.020
 118  plan-3  C1D  0.020
 118  plan-3  C6D  0.020
 118  plan-3  C5D  0.020
 118  plan-3  C4D  0.020
 118  plan-3  C3D  0.020
 118  plan-3  C2D  0.020
 118  plan-3  H6D  0.020
 118  plan-3  H5D  0.020
 118  plan-3  H4D  0.020
 118  plan-3  H3D  0.020
 118  plan-3  H2D  0.020
 118  plan-4  SB   0.020
 118  plan-4  C6B  0.020
 118  plan-4  C5B  0.020
 118  plan-4  C4B  0.020
 118  plan-4  C3B  0.020
 118  plan-4  C2B  0.020
 118  plan-4  C1B  0.020
 118  plan-4  H5B  0.020
 118  plan-4  H4B  0.020
 118  plan-4  H3B  0.020
 118  plan-4  H2B  0.020
 118  plan-4  H6B  0.020

