# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:30:23 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(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
 21P  21P  '4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid'  ligand  52  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_21P
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
 21P  C11   C   CR16   0  -0.293  -0.4816  -1.1816  -1.6086
 21P  C14   C   CH2    0  -0.225   1.0214  -4.0244  -0.3513
 21P  C9    C   CR16   0  -0.353  -0.8071  -0.6475   0.7072
 21P  C13   C   CT     0   0.434   1.3366  -1.8212   0.0403
 21P  C8    C   CR6    0  -0.189  -2.0316  -0.0492   0.4116
 21P  C12   C   CR16   0  -0.302  -1.6963  -0.5862  -1.9150
 21P  C19   C   CR6    0  -0.107   4.2959   1.3214  -0.1356
 21P  C3    C   CH2    0  -1.065  -4.7146   1.0638   0.6132
 21P  C18   C   CR16   0  -0.273   3.9805   0.5704  -1.2645
 21P  C21   C   CR16   0  -0.291   2.7028  -0.0002   1.1200
 21P  C20   C   CR16   0  -0.273   3.6406   1.0196   1.0548
 21P  C10   C   CR6    0   0.053  -0.0263  -1.2165  -0.2921
 21P  C16   C   CR6    0   0.062   2.3963  -0.7469  -0.0132
 21P  C17   C   CR16   0  -0.289   3.0404  -0.4482  -1.2098
 21P  O2    O   O      0  -0.593   5.8926   2.6176  -1.2958
 21P  O1    O   OC    -1  -0.593   5.5124   3.0885   0.8485
 21P  O4    O   O2     0  -0.487   1.3265  -2.4186   1.3038
 21P  C15   C   CH2    0  -0.235   0.7369  -3.6953   1.1257
 21P  O3    O   O2     0  -0.489   1.6577  -2.8561  -0.8449
 21P  SI1   SI  SI     0   1.058  -3.1776   0.7685   1.6713
 21P  C2    C   CH3    0  -0.984  -2.4254   2.3889   2.2683
 21P  C7    C   CR6    0  -0.214  -2.4855  -0.0136  -0.9174
 21P  SI2   SI  SI     0   1.057  -4.1447   0.8509  -1.1755
 21P  H11   H   HCR6   0   0.251   0.1077  -1.6273  -2.4000
 21P  H14   H   HCH2   0   0.253   1.7023  -4.8664  -0.4773
 21P  H14A  H   HCH2   0   0.233   0.0987  -4.2382  -0.8973
 21P  H9    H   HCR6   0   0.239  -0.4586  -0.6785   1.7340
 21P  H5    H   HCH3   0   0.245  -6.2448   0.2918  -2.4028
 21P  H5A   H   HCH3   0   0.243  -4.8497  -0.4438  -3.1849
 21P  H5B   H   HCH3   0   0.246  -5.5152  -1.1615  -1.7196
 21P  H1    H   HCH3   0   0.243  -2.5398  -0.6730   3.6025
 21P  H1A   H   HCH3   0   0.244  -4.0880   0.1137   3.9004
 21P  H1B   H   HCH3   0   0.245  -4.0004  -1.2816   2.8252
 21P  H12   H   HCR6   0   0.240  -2.0254  -0.5776  -2.9488
 21P  H3    H   HCH2   0   0.265  -5.4766   0.3153   0.8500
 21P  H3A   H   HCH2   0   0.263  -5.1578   2.0456   0.7926
 21P  H6    H   HCH3   0   0.242  -4.8293   3.0452  -2.1402
 21P  H6A   H   HCH3   0   0.243  -3.2172   3.1560  -1.4358
 21P  H6B   H   HCH3   0   0.242  -3.4413   2.3944  -3.0094
 21P  H18   H   HCR6   0   0.243   4.4775   0.7841  -2.2015
 21P  H21   H   HCR6   0   0.247   2.2140  -0.2068   2.0632
 21P  H20   H   HCR6   0   0.243   3.8680   1.5894   1.9462
 21P  H17   H   HCR6   0   0.246   2.8157  -1.0069  -2.1093
 21P  H15   H   HCH2   0   0.233  -0.3375  -3.6698   1.3282
 21P  H15A  H   HCH2   0   0.258   1.2056  -4.3925   1.8197
 21P  H2    H   HCH3   0   0.244  -2.2672   3.0834   1.4409
 21P  H2A   H   HCH3   0   0.242  -3.0798   2.8791   2.9918
 21P  H2B   H   HCH3   0   0.242  -1.4602   2.2255   2.7516
 21P  C5    C   CH3    0  -0.978  -5.2962  -0.2144  -2.2151
 21P  C1    C   CH3    0  -0.977  -3.4805  -0.3738   3.1357
 21P  C6    C   CH3    0  -0.983  -3.8823   2.5155  -2.0181
 21P  C22   C   C      0   0.395   5.3256   2.4423  -0.2003

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
 21P  C11  C12   aromatic  1.387  0.020  1.387
 21P  C11  C10   aromatic  1.393  0.020  1.393
 21P  C14  C15   single    1.540  0.020  1.540
 21P  C14  O3    single    1.419  0.020  1.419
 21P  C9   C8    aromatic  1.394  0.020  1.394
 21P  C9   C10   aromatic  1.390  0.020  1.390
 21P  C13  C10   single    1.528  0.020  1.528
 21P  C13  C16   single    1.510  0.020  1.510
 21P  C13  O4    single    1.398  0.020  1.398
 21P  C13  O3    single    1.399  0.020  1.399
 21P  C8   SI1   single    1.889  0.020  1.889
 21P  C8   C7    aromatic  1.405  0.020  1.405
 21P  C5   SI2   single    1.882  0.020  1.882
 21P  C1   SI1   single    1.882  0.020  1.882
 21P  C12  C7    aromatic  1.395  0.020  1.395
 21P  C19  C18   aromatic  1.392  0.020  1.392
 21P  C19  C20   aromatic  1.392  0.020  1.392
 21P  C19  C22   single    1.523  0.020  1.523
 21P  C3   SI1   single    1.889  0.020  1.889
 21P  C3   SI2   single    1.889  0.020  1.889
 21P  C6   SI2   single    1.884  0.020  1.884
 21P  C18  C17   aromatic  1.387  0.020  1.387
 21P  C21  C20   aromatic  1.387  0.020  1.387
 21P  C21  C16   aromatic  1.391  0.020  1.391
 21P  C16  C17   aromatic  1.391  0.020  1.391
 21P  O2   C22   deloc     1.246  0.020  1.246
 21P  C22  O1    deloc     1.246  0.020  1.246
 21P  O4   C15   single    1.417  0.020  1.417
 21P  SI1  C2    single    1.884  0.020  1.884
 21P  C7   SI2   single    1.889  0.020  1.889
 21P  C11  H11   single    0.930  0.020  1.080
 21P  C14  H14   single    0.970  0.020  1.090
 21P  C14  H14A  single    0.970  0.020  1.090
 21P  C9   H9    single    0.930  0.020  1.080
 21P  C5   H5    single    0.970  0.020  1.090
 21P  C5   H5A   single    0.970  0.020  1.090
 21P  C5   H5B   single    0.970  0.020  1.090
 21P  C1   H1    single    0.970  0.020  1.090
 21P  C1   H1A   single    0.970  0.020  1.090
 21P  C1   H1B   single    0.970  0.020  1.090
 21P  C12  H12   single    0.930  0.020  1.080
 21P  C3   H3    single    0.970  0.020  1.090
 21P  C3   H3A   single    0.970  0.020  1.090
 21P  C6   H6    single    0.970  0.020  1.090
 21P  C6   H6A   single    0.970  0.020  1.090
 21P  C6   H6B   single    0.970  0.020  1.090
 21P  C18  H18   single    0.930  0.020  1.080
 21P  C21  H21   single    0.930  0.020  1.080
 21P  C20  H20   single    0.930  0.020  1.080
 21P  C17  H17   single    0.930  0.020  1.080
 21P  C15  H15   single    0.970  0.020  1.090
 21P  C15  H15A  single    0.970  0.020  1.090
 21P  C2   H2    single    0.970  0.020  1.090
 21P  C2   H2A   single    0.970  0.020  1.090
 21P  C2   H2B   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
 21P  H11   C11  C10  120.16  3.000
 21P  H11   C11  C12  119.46  3.000
 21P  C10   C11  C12  120.38  3.000
 21P  H14A  C14  H14  108.56  3.000
 21P  H14A  C14  O3   111.46  3.000
 21P  H14   C14  O3   108.40  3.000
 21P  H14A  C14  C15  111.41  3.000
 21P  H14   C14  C15  113.04  3.000
 21P  O3    C14  C15  103.92  3.000
 21P  H9    C9   C10  119.23  3.000
 21P  H9    C9   C8   119.67  3.000
 21P  C10   C9   C8   121.10  3.000
 21P  O3    C13  O4   104.92  3.000
 21P  O3    C13  C16  110.04  3.000
 21P  O4    C13  C16  109.95  3.000
 21P  O3    C13  C10  111.09  3.000
 21P  O4    C13  C10  111.07  3.000
 21P  C16   C13  C10  109.68  3.000
 21P  C7    C8   SI1  115.08  3.000
 21P  C7    C8   C9   119.67  3.000
 21P  SI1   C8   C9   125.25  3.000
 21P  H12   C12  C7   120.44  3.000
 21P  H12   C12  C11  118.66  3.000
 21P  C7    C12  C11  120.91  3.000
 21P  C22   C19  C20  120.93  3.000
 21P  C22   C19  C18  121.04  3.000
 21P  C20   C19  C18  118.03  3.000
 21P  H3A   C3   H3   107.27  3.000
 21P  H3A   C3   SI2  112.29  3.000
 21P  H3    C3   SI2  109.75  3.000
 21P  H3A   C3   SI1  112.25  3.000
 21P  H3    C3   SI1  109.78  3.000
 21P  SI2   C3   SI1  105.50  3.000
 21P  H18   C18  C17  119.38  3.000
 21P  H18   C18  C19  119.44  3.000
 21P  C17   C18  C19  121.18  3.000
 21P  H21   C21  C16  120.53  3.000
 21P  H21   C21  C20  119.12  3.000
 21P  C16   C21  C20  120.35  3.000
 21P  H20   C20  C21  119.38  3.000
 21P  H20   C20  C19  119.44  3.000
 21P  C21   C20  C19  121.19  3.000
 21P  C13   C10  C9   120.45  3.000
 21P  C13   C10  C11  120.47  3.000
 21P  C9    C10  C11  119.04  3.000
 21P  C17   C16  C21  118.90  3.000
 21P  C17   C16  C13  120.54  3.000
 21P  C21   C16  C13  120.50  3.000
 21P  H17   C17  C16  120.51  3.000
 21P  H17   C17  C18  119.14  3.000
 21P  C16   C17  C18  120.35  3.000
 21P  C15   O4   C13  105.93  3.000
 21P  H15A  C15  H15  108.63  3.000
 21P  H15A  C15  O4   108.50  3.000
 21P  H15   C15  O4   111.37  3.000
 21P  H15A  C15  C14  113.25  3.000
 21P  H15   C15  C14  111.35  3.000
 21P  O4    C15  C14  103.66  3.000
 21P  C13   O3   C14  106.62  3.000
 21P  C2    SI1  C3   111.59  3.000
 21P  C2    SI1  C1   109.87  3.000
 21P  C3    SI1  C1   113.56  3.000
 21P  C2    SI1  C8   109.97  3.000
 21P  C3    SI1  C8   100.82  3.000
 21P  C1    SI1  C8   110.72  3.000
 21P  H2B   C2   H2A  107.68  3.000
 21P  H2B   C2   H2   107.62  3.000
 21P  H2A   C2   H2   107.67  3.000
 21P  H2B   C2   SI1  111.38  3.000
 21P  H2A   C2   SI1  110.91  3.000
 21P  H2    C2   SI1  111.40  3.000
 21P  SI2   C7   C12  125.95  3.000
 21P  SI2   C7   C8   115.13  3.000
 21P  C12   C7   C8   118.91  3.000
 21P  C7    SI2  C6   110.07  3.000
 21P  C7    SI2  C3   100.79  3.000
 21P  C6    SI2  C3   111.46  3.000
 21P  C7    SI2  C5   110.73  3.000
 21P  C6    SI2  C5   109.77  3.000
 21P  C3    SI2  C5   113.72  3.000
 21P  H5B   C5   H5A  107.64  3.000
 21P  H5B   C5   H5   107.83  3.000
 21P  H5A   C5   H5   107.47  3.000
 21P  H5B   C5   SI2  111.30  3.000
 21P  H5A   C5   SI2  111.06  3.000
 21P  H5    C5   SI2  111.36  3.000
 21P  H1B   C1   H1A  107.80  3.000
 21P  H1B   C1   H1   107.71  3.000
 21P  H1A   C1   H1   107.60  3.000
 21P  H1B   C1   SI1  111.12  3.000
 21P  H1A   C1   SI1  111.32  3.000
 21P  H1    C1   SI1  111.12  3.000
 21P  H6B   C6   H6A  107.65  3.000
 21P  H6B   C6   H6   107.62  3.000
 21P  H6A   C6   H6   107.66  3.000
 21P  H6B   C6   SI2  111.37  3.000
 21P  H6A   C6   SI2  111.39  3.000
 21P  H6    C6   SI2  110.97  3.000
 21P  O1    C22  O2   126.79  3.000
 21P  O1    C22  C19  116.57  3.000
 21P  O2    C22  C19  116.64  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
 21P  CONST_01  C8   C7   C12  C11     0.00   0.0  0
 21P  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 21P  CONST_03  C12  C7   C8   C9      0.00   0.0  0
 21P  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 21P  CONST_05  C16  C17  C18  C19     0.00   0.0  0
 21P  CONST_06  C16  C21  C20  C19     0.00   0.0  0
 21P  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 21P  CONST_08  C21  C16  C17  C18     0.00   0.0  0
 21P  CONST_09  C17  C18  C19  C20     0.00   0.0  0
 21P  CONST_10  C17  C16  C21  C20     0.00   0.0  0
 21P  CONST_11  C7   C12  C11  C10     0.00   0.0  0
 21P  CONST_12  C7   C8   C9   C10     0.00   0.0  0
 21P  CONST_13  C12  C11  C10  C13   180.00   0.0  0
 21P  CONST_14  C8   C9   C10  C13   180.00   0.0  0
 21P  CONST_15  C20  C21  C16  C13   180.00   0.0  0
 21P  CONST_16  C18  C17  C16  C13   180.00   0.0  0
 21P  CONST_17  C22  C19  C20  C21   180.00   0.0  0
 21P  CONST_18  C22  C19  C18  C17   180.00   0.0  0
 21P  CONST_19  H9   C9   C10  C11   180.00   0.0  0
 21P  CONST_20  H11  C11  C10  C9    180.00   0.0  0
 21P  CONST_21  H21  C21  C16  C13     0.00   0.0  0
 21P  CONST_22  H17  C17  C16  C13     0.00   0.0  0
 21P  CONST_23  H12  C12  C7   C8    180.00   0.0  0
 21P  CONST_24  H20  C20  C19  C18   180.00   0.0  0
 21P  CONST_25  H18  C18  C19  C20   180.00   0.0  0
 21P  Var_01    C16  C13  C10  C11    90.51  30.0  1
 21P  Var_02    C10  C13  O3   C14   -83.49  30.0  1
 21P  Var_03    C3   SI1  C8   C9   -170.77  30.0  1
 21P  Var_04    C15  C14  O3   C13   -19.61  30.0  1
 21P  Var_05    SI2  C3   SI1  C8    -15.24  30.0  1
 21P  Var_06    C3   SI2  C7   C8    -10.35  30.0  1
 21P  Var_07    O3   C14  C15  O4     -3.71  30.0  1
 21P  Var_08    C7   SI2  C3   SI1    15.35  30.0  1
 21P  Var_09    H15  C15  O4   C13   -94.14  30.0  1
 21P  Var_10    O2   C22  C19  C18    -2.20  30.0  2
 21P  Var_11    H1   C1   SI1  C8     56.33  30.0  3
 21P  Var_12    H2   C2   SI1  C8     59.62  30.0  3
 21P  Var_13    H5   C5   SI2  C3     69.53  30.0  3
 21P  Var_14    H6   C6   SI2  C3    -66.87  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
 21P  plan-1  C13  0.020
 21P  plan-1  C19  0.020
 21P  plan-1  C18  0.020
 21P  plan-1  C21  0.020
 21P  plan-1  C20  0.020
 21P  plan-1  C16  0.020
 21P  plan-1  C17  0.020
 21P  plan-1  H18  0.020
 21P  plan-1  H21  0.020
 21P  plan-1  H20  0.020
 21P  plan-1  H17  0.020
 21P  plan-1  C22  0.020
 21P  plan-2  C11  0.020
 21P  plan-2  C9   0.020
 21P  plan-2  C13  0.020
 21P  plan-2  C8   0.020
 21P  plan-2  C12  0.020
 21P  plan-2  C10  0.020
 21P  plan-2  SI1  0.020
 21P  plan-2  C7   0.020
 21P  plan-2  SI2  0.020
 21P  plan-2  H11  0.020
 21P  plan-2  H9   0.020
 21P  plan-2  H12  0.020
 21P  plan-3  C19  0.020
 21P  plan-3  O2   0.020
 21P  plan-3  O1   0.020
 21P  plan-3  C22  0.020

