# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 20:34:10 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5
#
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
 0Q5  0Q5  4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide  ligand  91  47  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0Q5
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
 0Q5  O4   O   O     0  -0.461   -2.0366   0.9871   2.3151
 0Q5  C27  C   C     0   0.493   -1.6217   1.0144   1.1677
 0Q5  N3   N   NT    0  -0.445   -1.7494   2.0936   0.3673
 0Q5  C36  C   CH2   0  -0.340   -2.1828   3.3677   0.9149
 0Q5  C35  C   CH2   0  -0.496   -0.9589   4.2318   1.1818
 0Q5  C30  C   CR6   0   0.084    0.0199   4.2014   0.0341
 0Q5  C31  C   CR16  0  -0.296    1.0639   5.1233  -0.0156
 0Q5  C32  C   CR16  0  -0.255    1.9903   5.1034  -1.0460
 0Q5  C33  C   CR16  0  -0.260    1.8867   4.1471  -2.0491
 0Q5  C34  C   CR16  0  -0.281    0.8549   3.2235  -2.0086
 0Q5  C29  C   CR6   0   0.061   -0.0804   3.2447  -0.9780
 0Q5  C28  C   CH2   0  -0.390   -1.2093   2.2422  -0.9667
 0Q5  C    C   CR6   0  -0.124   -0.9090  -0.1894   0.6214
 0Q5  C5   C   CR6   0   0.108   -1.5512  -1.4330   0.5715
 0Q5  C6   C   CR5   0  -0.252   -2.9811  -1.5861   0.8543
 0Q5  C8   C   CR5   0   0.450   -4.0355  -1.0118   0.1747
 0Q5  C9   C   CH2   0  -0.547   -4.0252  -0.2070  -1.0790
 0Q5  C10  C   CH2   0  -0.401   -4.3719  -1.0409  -2.3152
 0Q5  C11  C   CH2   0  -0.425   -4.2796  -0.2245  -3.5974
 0Q5  C12  C   CH3   0  -0.663   -4.5581  -1.0567  -4.8406
 0Q5  N1   N   NR5   0  -0.462   -5.1585  -1.4821   0.7735
 0Q5  C13  C   CR6   0   0.326   -6.5045  -1.2127   0.4353
 0Q5  C18  C   CR16  0  -0.284   -6.9524   0.0987   0.3496
 0Q5  C17  C   CR16  0  -0.255   -8.2725   0.3491   0.0025
 0Q5  C16  C   CR16  0  -0.250   -9.1455  -0.7039  -0.2339
 0Q5  C15  C   CR16  0  -0.256   -8.6943  -2.0134  -0.1237
 0Q5  C14  C   CR16  0  -0.271   -7.3727  -2.2729   0.2050
 0Q5  N    N   N     0  -0.304   -4.8914  -2.3205   1.7808
 0Q5  C7   C   CR5   0   0.275   -3.5809  -2.4040   1.8374
 0Q5  C19  C   CH2   0  -0.251   -2.9098  -3.2753   2.8438
 0Q5  O    O   OH1   0  -0.658   -1.9835  -2.5024   3.5692
 0Q5  C4   C   CR16  0  -0.304   -0.8018  -2.5512   0.2113
 0Q5  C3   C   CR16  0  -0.266    0.5482  -2.4549  -0.0731
 0Q5  C2   C   CR6   0  -0.035    1.1811  -1.2161  -0.0248
 0Q5  C1   C   CR16  0  -0.253    0.4402  -0.0892   0.3151
 0Q5  C20  C   C     0   0.571    2.6113  -1.0252  -0.3763
 0Q5  O1   O   O     0  -0.423    3.0498   0.0317  -0.7752
 0Q5  N2   N   NC1   0  -0.831    3.4121  -2.1282  -0.2102
 0Q5  S    S   S     0   1.385    5.0058  -2.2245  -0.7514
 0Q5  O2   O   OS    0  -0.657    5.3951  -3.5908  -0.4464
 0Q5  O3   O   OS    0  -0.644    5.0577  -1.7598  -2.1244
 0Q5  C21  C   CH2   0  -0.622    5.9160  -1.0967   0.3004
 0Q5  C22  C   CH2   0  -0.748    7.4010  -1.1534  -0.0142
 0Q5  SI1  SI  SI    0   1.073    8.4083   0.0290   1.0863
 0Q5  C26  C   CH3   0  -0.971   10.2135  -0.1170   0.5787
 0Q5  C25  C   CH3   0  -0.986    7.7908   1.7883   0.8238
 0Q5  C24  C   CH3   0  -0.985    8.1857  -0.4775   2.8861
 0Q5  H1   H   HCH2  0   0.260   -2.8371   3.8448   0.1812
 0Q5  H2   H   HCH2  0   0.274   -2.7620   3.2127   1.8208
 0Q5  H3   H   HCH2  0   0.260   -1.2714   5.2588   1.3830
 0Q5  H4   H   HCH2  0   0.256   -0.4610   3.8798   2.0903
 0Q5  H5   H   HCR6  0   0.249    1.1487   5.8690   0.7667
 0Q5  H6   H   HCR6  0   0.254    2.7931   5.8289  -1.0655
 0Q5  H7   H   HCR6  0   0.254    2.6102   4.1166  -2.8532
 0Q5  H8   H   HCR6  0   0.248    0.7757   2.4687  -2.7823
 0Q5  H9   H   HCH2  0   0.282   -0.8816   1.2869  -1.3708
 0Q5  H10  H   HCH2  0   0.283   -2.0164   2.5891  -1.6219
 0Q5  H11  H   HCH2  0   0.258   -4.6915   0.6558  -1.0153
 0Q5  H12  H   HCH2  0   0.260   -3.0214   0.1970  -1.2060
 0Q5  H13  H   HCH2  0   0.226   -3.6886  -1.8934  -2.3686
 0Q5  H14  H   HCH2  0   0.226   -5.3795  -1.4566  -2.2184
 0Q5  H15  H   HCH2  0   0.218   -4.9854   0.6101  -3.5474
 0Q5  H16  H   HCH2  0   0.216   -3.2836   0.2238  -3.6699
 0Q5  H17  H   HCH3  0   0.219   -3.8375  -1.8703  -4.9402
 0Q5  H18  H   HCH3  0   0.219   -5.5542  -1.5015  -4.8028
 0Q5  H19  H   HCH3  0   0.229   -4.5017  -0.4520  -5.7464
 0Q5  H20  H   HCR6  0   0.277   -6.2832   0.9203   0.5689
 0Q5  H21  H   HCR6  0   0.266   -8.6202   1.3712  -0.0673
 0Q5  H22  H   HCR6  0   0.264  -10.1758  -0.5049  -0.4973
 0Q5  H23  H   HCR6  0   0.266   -9.3713  -2.8382  -0.3024
 0Q5  H24  H   HCR6  0   0.272   -7.0143  -3.2911   0.2797
 0Q5  H25  H   HCH2  0   0.219   -3.6794  -3.7215   3.4865
 0Q5  H26  H   HCH2  0   0.215   -2.4163  -4.1077   2.3267
 0Q5  H27  H   HOH1  0   0.456   -1.4233  -3.1051   4.0668
 0Q5  H28  H   HCR6  0   0.263   -1.2901  -3.5142   0.1373
 0Q5  H29  H   HCR6  0   0.271    1.0815  -3.3495  -0.3681
 0Q5  H30  H   HCR6  0   0.278    0.9363   0.8735   0.3568
 0Q5  H31  H   HNC1  0   0.448    3.0806  -2.9447   0.2885
 0Q5  H32  H   HCH2  0   0.301    5.4922  -0.1080   0.1257
 0Q5  H33  H   HCH2  0   0.304    5.6901  -1.3981   1.3244
 0Q5  H34  H   HCH2  0   0.268    7.7855  -2.1660   0.1323
 0Q5  H35  H   HCH2  0   0.268    7.5803  -0.8852  -1.0585
 0Q5  H36  H   HCH3  0   0.244   10.5808  -1.1361   0.7117
 0Q5  H37  H   HCH3  0   0.245   10.3553   0.1533  -0.4692
 0Q5  H38  H   HCH3  0   0.245   10.8439   0.5427   1.1776
 0Q5  H39  H   HCH3  0   0.246    8.3658   2.4950   1.4252
 0Q5  H40  H   HCH3  0   0.245    7.8873   2.0901  -0.2209
 0Q5  H41  H   HCH3  0   0.243    6.7423   1.9029   1.1055
 0Q5  H42  H   HCH3  0   0.245    8.4808  -1.5163   3.0452
 0Q5  H43  H   HCH3  0   0.246    8.7979   0.1428   3.5433
 0Q5  H44  H   HCH3  0   0.243    7.1495  -0.3735   3.2139

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
 0Q5  C12  C11  single    1.522  0.020  1.522
 0Q5  C11  C10  single    1.523  0.020  1.523
 0Q5  C10  C9   single    1.531  0.020  1.531
 0Q5  C17  C16  aromatic  1.388  0.020  1.388
 0Q5  C17  C18  aromatic  1.388  0.020  1.388
 0Q5  C16  C15  aromatic  1.389  0.020  1.389
 0Q5  C18  C13  aromatic  1.388  0.020  1.388
 0Q5  C32  C31  aromatic  1.386  0.020  1.386
 0Q5  C32  C33  aromatic  1.390  0.020  1.390
 0Q5  C15  C14  aromatic  1.386  0.020  1.386
 0Q5  C26  SI1  single    1.881  0.020  1.881
 0Q5  C9   C8   single    1.490  0.020  1.490
 0Q5  C31  C30  aromatic  1.394  0.020  1.394
 0Q5  C13  C14  aromatic  1.390  0.020  1.390
 0Q5  C13  N1   single    1.414  0.020  1.414
 0Q5  C33  C34  aromatic  1.385  0.020  1.385
 0Q5  C8   N1   aromatic  1.357  0.020  1.357
 0Q5  C8   C6   aromatic  1.380  0.020  1.380
 0Q5  N1   N    aromatic  1.337  0.020  1.337
 0Q5  C30  C35  single    1.509  0.020  1.509
 0Q5  C30  C29  aromatic  1.396  0.020  1.396
 0Q5  C25  SI1  single    1.883  0.020  1.883
 0Q5  C35  C36  single    1.522  0.020  1.522
 0Q5  SI1  C24  single    1.883  0.020  1.883
 0Q5  SI1  C22  single    1.904  0.020  1.904
 0Q5  C34  C29  aromatic  1.392  0.020  1.392
 0Q5  C4   C3   aromatic  1.383  0.020  1.383
 0Q5  C4   C5   aromatic  1.393  0.020  1.393
 0Q5  C6   C5   single    1.466  0.020  1.466
 0Q5  C6   C7   aromatic  1.412  0.020  1.412
 0Q5  N    C7   aromatic  1.314  0.020  1.314
 0Q5  C29  C28  single    1.510  0.020  1.510
 0Q5  C3   C2   aromatic  1.392  0.020  1.392
 0Q5  C5   C    aromatic  1.401  0.020  1.401
 0Q5  C7   C19  single    1.491  0.020  1.491
 0Q5  C21  C22  single    1.519  0.020  1.519
 0Q5  C21  S    single    1.791  0.020  1.791
 0Q5  O    C19  single    1.408  0.020  1.408
 0Q5  C36  N3   single    1.453  0.020  1.453
 0Q5  C2   C20  single    1.485  0.020  1.485
 0Q5  C2   C1   aromatic  1.391  0.020  1.391
 0Q5  C    C1   aromatic  1.387  0.020  1.387
 0Q5  C    C27  single    1.502  0.020  1.502
 0Q5  C28  N3   single    1.447  0.020  1.447
 0Q5  N3   C27  single    1.350  0.020  1.350
 0Q5  N2   C20  single    1.373  0.020  1.373
 0Q5  N2   S    single    1.686  0.020  1.686
 0Q5  C20  O1   double    1.212  0.020  1.212
 0Q5  C27  O4   double    1.220  0.020  1.220
 0Q5  O2   S    double    1.453  0.020  1.453
 0Q5  S    O3   double    1.450  0.020  1.450
 0Q5  C36  H1   single    0.970  0.020  1.090
 0Q5  C36  H2   single    0.970  0.020  1.090
 0Q5  C35  H3   single    0.970  0.020  1.090
 0Q5  C35  H4   single    0.970  0.020  1.090
 0Q5  C31  H5   single    0.930  0.020  1.080
 0Q5  C32  H6   single    0.930  0.020  1.080
 0Q5  C33  H7   single    0.930  0.020  1.080
 0Q5  C34  H8   single    0.930  0.020  1.080
 0Q5  C28  H9   single    0.970  0.020  1.090
 0Q5  C28  H10  single    0.970  0.020  1.090
 0Q5  C9   H11  single    0.970  0.020  1.090
 0Q5  C9   H12  single    0.970  0.020  1.090
 0Q5  C10  H13  single    0.970  0.020  1.090
 0Q5  C10  H14  single    0.970  0.020  1.090
 0Q5  C11  H15  single    0.970  0.020  1.090
 0Q5  C11  H16  single    0.970  0.020  1.090
 0Q5  C12  H17  single    0.970  0.020  1.090
 0Q5  C12  H18  single    0.970  0.020  1.090
 0Q5  C12  H19  single    0.970  0.020  1.090
 0Q5  C18  H20  single    0.930  0.020  1.080
 0Q5  C17  H21  single    0.930  0.020  1.080
 0Q5  C16  H22  single    0.930  0.020  1.080
 0Q5  C15  H23  single    0.930  0.020  1.080
 0Q5  C14  H24  single    0.930  0.020  1.080
 0Q5  C19  H25  single    0.970  0.020  1.090
 0Q5  C19  H26  single    0.970  0.020  1.090
 0Q5  O    H27  single    0.850  0.020  0.980
 0Q5  C4   H28  single    0.930  0.020  1.080
 0Q5  C3   H29  single    0.930  0.020  1.080
 0Q5  C1   H30  single    0.930  0.020  1.080
 0Q5  N2   H31  single    0.860  0.020  1.020
 0Q5  C21  H32  single    0.970  0.020  1.090
 0Q5  C21  H33  single    0.970  0.020  1.090
 0Q5  C22  H34  single    0.970  0.020  1.090
 0Q5  C22  H35  single    0.970  0.020  1.090
 0Q5  C26  H36  single    0.970  0.020  1.090
 0Q5  C26  H37  single    0.970  0.020  1.090
 0Q5  C26  H38  single    0.970  0.020  1.090
 0Q5  C25  H39  single    0.970  0.020  1.090
 0Q5  C25  H40  single    0.970  0.020  1.090
 0Q5  C25  H41  single    0.970  0.020  1.090
 0Q5  C24  H42  single    0.970  0.020  1.090
 0Q5  C24  H43  single    0.970  0.020  1.090
 0Q5  C24  H44  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
 0Q5  C    C27  N3   118.04  3.000
 0Q5  N3   C27  O4   122.90  3.000
 0Q5  C    C27  O4   119.05  3.000
 0Q5  C28  N3   C36  111.64  3.000
 0Q5  C28  N3   C27  126.41  3.000
 0Q5  C36  N3   C27  120.39  3.000
 0Q5  H2   C36  H1   107.64  3.000
 0Q5  H2   C36  C35  111.32  3.000
 0Q5  H1   C36  C35  110.57  3.000
 0Q5  H2   C36  N3   110.38  3.000
 0Q5  H1   C36  N3   107.96  3.000
 0Q5  C35  C36  N3   108.91  3.000
 0Q5  H4   C35  H3   106.24  3.000
 0Q5  H4   C35  C30  109.26  3.000
 0Q5  H3   C35  C30  110.17  3.000
 0Q5  H4   C35  C36  109.20  3.000
 0Q5  H3   C35  C36  109.64  3.000
 0Q5  C30  C35  C36  112.14  3.000
 0Q5  C29  C30  C31  118.77  3.000
 0Q5  C29  C30  C35  121.24  3.000
 0Q5  C31  C30  C35  119.98  3.000
 0Q5  H5   C31  C32  119.61  3.000
 0Q5  H5   C31  C30  119.20  3.000
 0Q5  C32  C31  C30  121.18  3.000
 0Q5  H6   C32  C33  120.24  3.000
 0Q5  H6   C32  C31  119.97  3.000
 0Q5  C33  C32  C31  119.78  3.000
 0Q5  H7   C33  C34  120.06  3.000
 0Q5  H7   C33  C32  120.39  3.000
 0Q5  C34  C33  C32  119.55  3.000
 0Q5  H8   C34  C29  119.35  3.000
 0Q5  H8   C34  C33  119.86  3.000
 0Q5  C29  C34  C33  120.80  3.000
 0Q5  C28  C29  C34  119.86  3.000
 0Q5  C28  C29  C30  120.21  3.000
 0Q5  C34  C29  C30  119.92  3.000
 0Q5  H10  C28  H9   106.12  3.000
 0Q5  H10  C28  C29  109.64  3.000
 0Q5  H9   C28  C29  110.80  3.000
 0Q5  H10  C28  N3   107.99  3.000
 0Q5  H9   C28  N3   111.39  3.000
 0Q5  C29  C28  N3   110.75  3.000
 0Q5  C1   C    C5   120.15  3.000
 0Q5  C1   C    C27  118.95  3.000
 0Q5  C5   C    C27  120.47  3.000
 0Q5  C4   C5   C6   119.39  3.000
 0Q5  C6   C5   C    122.22  3.000
 0Q5  C4   C5   C    118.37  3.000
 0Q5  C7   C6   C8   105.03  3.000
 0Q5  C7   C6   C5   127.52  3.000
 0Q5  C8   C6   C5   127.38  3.000
 0Q5  N1   C8   C9   124.36  3.000
 0Q5  N1   C8   C6   105.71  3.000
 0Q5  C9   C8   C6   129.35  3.000
 0Q5  H12  C9   H11  106.02  3.000
 0Q5  H12  C9   C10  108.45  3.000
 0Q5  H11  C9   C10  109.84  3.000
 0Q5  H12  C9   C8   107.75  3.000
 0Q5  H11  C9   C8   111.94  3.000
 0Q5  C10  C9   C8   112.56  3.000
 0Q5  H14  C10  H13  106.47  3.000
 0Q5  H14  C10  C11  109.51  3.000
 0Q5  H13  C10  C11  109.80  3.000
 0Q5  H14  C10  C9   110.12  3.000
 0Q5  H13  C10  C9   108.81  3.000
 0Q5  C11  C10  C9   111.97  3.000
 0Q5  H16  C11  H15  106.11  3.000
 0Q5  H16  C11  C12  109.66  3.000
 0Q5  H15  C11  C12  109.65  3.000
 0Q5  H16  C11  C10  109.30  3.000
 0Q5  H15  C11  C10  109.35  3.000
 0Q5  C12  C11  C10  112.56  3.000
 0Q5  H19  C12  H18  107.57  3.000
 0Q5  H19  C12  H17  107.66  3.000
 0Q5  H18  C12  H17  107.57  3.000
 0Q5  H19  C12  C11  111.47  3.000
 0Q5  H18  C12  C11  111.20  3.000
 0Q5  H17  C12  C11  111.18  3.000
 0Q5  N    N1   C13  119.33  3.000
 0Q5  N    N1   C8   112.61  3.000
 0Q5  C13  N1   C8   128.05  3.000
 0Q5  C14  C13  C18  120.59  3.000
 0Q5  C14  C13  N1   119.28  3.000
 0Q5  C18  C13  N1   120.13  3.000
 0Q5  H20  C18  C17  120.13  3.000
 0Q5  H20  C18  C13  120.34  3.000
 0Q5  C17  C18  C13  119.52  3.000
 0Q5  H21  C17  C16  120.24  3.000
 0Q5  H21  C17  C18  119.49  3.000
 0Q5  C16  C17  C18  120.26  3.000
 0Q5  H22  C16  C15  120.12  3.000
 0Q5  H22  C16  C17  120.06  3.000
 0Q5  C15  C16  C17  119.82  3.000
 0Q5  H23  C15  C14  119.54  3.000
 0Q5  H23  C15  C16  120.15  3.000
 0Q5  C14  C15  C16  120.31  3.000
 0Q5  H24  C14  C15  120.55  3.000
 0Q5  H24  C14  C13  119.98  3.000
 0Q5  C15  C14  C13  119.48  3.000
 0Q5  C7   N    N1   105.74  3.000
 0Q5  C19  C7   N    121.00  3.000
 0Q5  C19  C7   C6   128.10  3.000
 0Q5  N    C7   C6   110.89  3.000
 0Q5  H26  C19  H25  106.44  3.000
 0Q5  H26  C19  O    111.31  3.000
 0Q5  H25  C19  O    112.51  3.000
 0Q5  H26  C19  C7   109.13  3.000
 0Q5  H25  C19  C7   108.50  3.000
 0Q5  O    C19  C7   108.86  3.000
 0Q5  H27  O    C19  107.81  3.000
 0Q5  H28  C4   C3   119.23  3.000
 0Q5  H28  C4   C5   119.28  3.000
 0Q5  C3   C4   C5   121.48  3.000
 0Q5  H29  C3   C2   121.40  3.000
 0Q5  H29  C3   C4   118.64  3.000
 0Q5  C2   C3   C4   119.91  3.000
 0Q5  C20  C2   C1   117.82  3.000
 0Q5  C1   C2   C3   119.17  3.000
 0Q5  C20  C2   C3   122.96  3.000
 0Q5  H30  C1   C2   119.03  3.000
 0Q5  H30  C1   C    120.06  3.000
 0Q5  C2   C1   C    120.90  3.000
 0Q5  N2   C20  O1   121.97  3.000
 0Q5  O1   C20  C2   122.58  3.000
 0Q5  N2   C20  C2   115.45  3.000
 0Q5  H31  N2   S    114.93  3.000
 0Q5  H31  N2   C20  121.09  3.000
 0Q5  S    N2   C20  123.94  3.000
 0Q5  C21  S    O3   109.63  3.000
 0Q5  O3   S    O2   119.36  3.000
 0Q5  C21  S    O2   109.43  3.000
 0Q5  O3   S    N2   108.63  3.000
 0Q5  O2   S    N2   103.86  3.000
 0Q5  C21  S    N2   104.83  3.000
 0Q5  H33  C21  H32  108.69  3.000
 0Q5  H33  C21  C22  112.73  3.000
 0Q5  H32  C21  C22  112.38  3.000
 0Q5  H33  C21  S    105.79  3.000
 0Q5  H32  C21  S    106.24  3.000
 0Q5  C22  C21  S    110.60  3.000
 0Q5  H35  C22  H34  107.32  3.000
 0Q5  H35  C22  SI1  108.25  3.000
 0Q5  H34  C22  SI1  108.17  3.000
 0Q5  H35  C22  C21  110.43  3.000
 0Q5  H34  C22  C21  110.53  3.000
 0Q5  SI1  C22  C21  111.99  3.000
 0Q5  C24  SI1  C25  110.23  3.000
 0Q5  C24  SI1  C26  110.52  3.000
 0Q5  C25  SI1  C26  110.46  3.000
 0Q5  C24  SI1  C22  108.84  3.000
 0Q5  C25  SI1  C22  109.04  3.000
 0Q5  C26  SI1  C22  107.68  3.000
 0Q5  H38  C26  H37  107.59  3.000
 0Q5  H38  C26  H36  107.65  3.000
 0Q5  H37  C26  H36  107.73  3.000
 0Q5  H38  C26  SI1  111.06  3.000
 0Q5  H37  C26  SI1  111.38  3.000
 0Q5  H36  C26  SI1  111.26  3.000
 0Q5  H41  C25  H40  107.63  3.000
 0Q5  H41  C25  H39  107.20  3.000
 0Q5  H40  C25  H39  107.56  3.000
 0Q5  H41  C25  SI1  112.15  3.000
 0Q5  H40  C25  SI1  111.27  3.000
 0Q5  H39  C25  SI1  110.81  3.000
 0Q5  H44  C24  H43  107.30  3.000
 0Q5  H44  C24  H42  107.67  3.000
 0Q5  H43  C24  H42  107.54  3.000
 0Q5  H44  C24  SI1  111.94  3.000
 0Q5  H43  C24  SI1  110.87  3.000
 0Q5  H42  C24  SI1  111.31  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
 0Q5  CONST_01  C33  C32  C31  C30     0.00   0.0  0
 0Q5  CONST_02  C33  C34  C29  C30     0.00   0.0  0
 0Q5  CONST_03  C34  C33  C32  C31     0.00   0.0  0
 0Q5  CONST_04  C34  C29  C30  C31     0.00   0.0  0
 0Q5  CONST_05  C29  C30  C31  C32     0.00   0.0  0
 0Q5  CONST_06  C29  C34  C33  C32     0.00   0.0  0
 0Q5  CONST_07  C3   C4   C5   C       0.00   0.0  0
 0Q5  CONST_10  C3   C2   C1   C       0.00   0.0  0
 0Q5  CONST_11  C2   C3   C4   C5      0.00   0.0  0
 0Q5  CONST_12  N1   C8   C6   C5    180.00   0.0  0
 0Q5  CONST_13  N    C7   C6   C5    180.00   0.0  0
 0Q5  CONST_14  C2   C1   C    C5      0.00   0.0  0
 0Q5  CONST_15  C13  N1   C8   C6    180.00   0.0  0
 0Q5  CONST_16  N    N1   C8   C6      0.00   0.0  0
 0Q5  CONST_17  C3   C4   C5   C6    180.00   0.0  0
 0Q5  CONST_18  C1   C    C5   C6    180.00   0.0  0
 0Q5  CONST_19  N1   N    C7   C6      0.00   0.0  0
 0Q5  CONST_22  C7   N    N1   C8      0.00   0.0  0
 0Q5  CONST_24  N    C7   C6   C8      0.00   0.0  0
 0Q5  CONST_25  C17  C18  C13  N1    180.00   0.0  0
 0Q5  CONST_26  C15  C14  C13  N1    180.00   0.0  0
 0Q5  CONST_27  C7   C6   C8   N1      0.00   0.0  0
 0Q5  CONST_28  C16  C17  C18  C13     0.00   0.0  0
 0Q5  CONST_29  C16  C15  C14  C13     0.00   0.0  0
 0Q5  CONST_30  C7   N    N1   C13   180.00   0.0  0
 0Q5  CONST_31  C15  C16  C17  C18     0.00   0.0  0
 0Q5  CONST_32  C15  C14  C13  C18     0.00   0.0  0
 0Q5  CONST_34  C14  C15  C16  C17     0.00   0.0  0
 0Q5  CONST_35  C14  C13  C18  C17     0.00   0.0  0
 0Q5  CONST_38  C1   C2   C3   C4      0.00   0.0  0
 0Q5  CONST_39  C1   C    C5   C4      0.00   0.0  0
 0Q5  CONST_40  C4   C5   C    C27   180.00   0.0  0
 0Q5  CONST_41  C6   C5   C    C27     0.00   0.0  0
 0Q5  CONST_42  C2   C1   C    C27   180.00   0.0  0
 0Q5  CONST_43  C20  C2   C1   C     180.00   0.0  0
 0Q5  CONST_44  C9   C8   C6   C5      0.00   0.0  0
 0Q5  CONST_45  C19  C7   C6   C5      0.00   0.0  0
 0Q5  CONST_46  C19  C7   C6   C8    180.00   0.0  0
 0Q5  CONST_47  C13  N1   C8   C9      0.00   0.0  0
 0Q5  CONST_48  N    N1   C8   C9    180.00   0.0  0
 0Q5  CONST_49  C7   C6   C8   C9    180.00   0.0  0
 0Q5  CONST_50  C19  C7   N    N1    180.00   0.0  0
 0Q5  CONST_51  C20  C2   C3   C4    180.00   0.0  0
 0Q5  CONST_52  C    C27  N3   C36   180.00   0.0  0
 0Q5  CONST_53  C    C27  N3   C28     0.00   0.0  0
 0Q5  CONST_54  H5   C31  C30  C35     0.00   0.0  0
 0Q5  CONST_55  H6   C32  C31  C30   180.00   0.0  0
 0Q5  CONST_56  H8   C34  C29  C30   180.00   0.0  0
 0Q5  CONST_57  H7   C33  C32  C31   180.00   0.0  0
 0Q5  CONST_58  H28  C4   C5   C     180.00   0.0  0
 0Q5  CONST_59  H29  C3   C4   C5    180.00   0.0  0
 0Q5  CONST_60  H30  C1   C    C5    180.00   0.0  0
 0Q5  CONST_61  H20  C18  C13  N1      0.00   0.0  0
 0Q5  CONST_62  H24  C14  C13  N1      0.00   0.0  0
 0Q5  CONST_63  H21  C17  C18  C13   180.00   0.0  0
 0Q5  CONST_64  H23  C15  C14  C13   180.00   0.0  0
 0Q5  CONST_65  H22  C16  C17  C18   180.00   0.0  0
 0Q5  CONST_66  C36  N3   C27  O4      0.00   0.0  0
 0Q5  CONST_67  C28  N3   C27  O4    180.00   0.0  0
 0Q5  CONST_68  S    N2   C20  C2    180.00   0.0  0
 0Q5  CONST_69  H31  N2   C20  C2      0.00   0.0  0
 0Q5  CONST_70  S    N2   C20  O1      0.00   0.0  0
 0Q5  Var_01    C30  C35  C36  N3     44.95  30.0  1
 0Q5  Var_02    C30  C29  C28  N3    -21.98  30.0  1
 0Q5  Var_03    C31  C30  C35  C36   167.56  30.0  1
 0Q5  Var_04    C29  C28  N3   C36    55.92  30.0  1
 0Q5  Var_05    C28  N3   C36  C35   -68.91  30.0  1
 0Q5  Var_06    C5   C    C27  N3   -122.36  30.0  2
 0Q5  Var_07    C10  C9   C8   C6     98.11  30.0  1
 0Q5  Var_08    O    C19  C7   C6     53.96  30.0  2
 0Q5  Var_09    N2   C20  C2   C3    -26.28  30.0  2
 0Q5  Var_10    C11  C10  C9   C8   -176.72  30.0  1
 0Q5  Var_11    C12  C11  C10  C9    177.32  30.0  1
 0Q5  Var_12    C21  S    N2   C20    69.46  30.0  3
 0Q5  Var_13    C22  C21  S    N2    176.05  30.0  1
 0Q5  Var_14    SI1  C22  C21  S    -179.85  30.0  3
 0Q5  Var_15    C26  SI1  C22  C21  -179.09  30.0  3
 0Q5  Var_16    H17  C12  C11  C10   -60.70  30.0  3
 0Q5  Var_17    H36  C26  SI1  C22   -60.18  30.0  3
 0Q5  Var_18    H39  C25  SI1  C22  -178.67  30.0  3
 0Q5  Var_19    H42  C24  SI1  C22    56.93  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
 0Q5  plan-1  C5   0.020
 0Q5  plan-1  C6   0.020
 0Q5  plan-1  C8   0.020
 0Q5  plan-1  C9   0.020
 0Q5  plan-1  N1   0.020
 0Q5  plan-1  C13  0.020
 0Q5  plan-1  N    0.020
 0Q5  plan-1  C7   0.020
 0Q5  plan-1  C19  0.020
 0Q5  plan-2  N1   0.020
 0Q5  plan-2  C13  0.020
 0Q5  plan-2  C18  0.020
 0Q5  plan-2  C17  0.020
 0Q5  plan-2  C16  0.020
 0Q5  plan-2  C15  0.020
 0Q5  plan-2  C14  0.020
 0Q5  plan-2  H20  0.020
 0Q5  plan-2  H21  0.020
 0Q5  plan-2  H22  0.020
 0Q5  plan-2  H23  0.020
 0Q5  plan-2  H24  0.020
 0Q5  plan-3  C35  0.020
 0Q5  plan-3  C30  0.020
 0Q5  plan-3  C31  0.020
 0Q5  plan-3  C32  0.020
 0Q5  plan-3  C33  0.020
 0Q5  plan-3  C34  0.020
 0Q5  plan-3  C29  0.020
 0Q5  plan-3  C28  0.020
 0Q5  plan-3  H5   0.020
 0Q5  plan-3  H6   0.020
 0Q5  plan-3  H7   0.020
 0Q5  plan-3  H8   0.020
 0Q5  plan-4  C27  0.020
 0Q5  plan-4  C    0.020
 0Q5  plan-4  C5   0.020
 0Q5  plan-4  C6   0.020
 0Q5  plan-4  C4   0.020
 0Q5  plan-4  C3   0.020
 0Q5  plan-4  C2   0.020
 0Q5  plan-4  C1   0.020
 0Q5  plan-4  C20  0.020
 0Q5  plan-4  H28  0.020
 0Q5  plan-4  H29  0.020
 0Q5  plan-4  H30  0.020
 0Q5  plan-5  O4   0.020
 0Q5  plan-5  C27  0.020
 0Q5  plan-5  N3   0.020
 0Q5  plan-5  C36  0.020
 0Q5  plan-5  C28  0.020
 0Q5  plan-5  C    0.020
 0Q5  plan-6  C2   0.020
 0Q5  plan-6  C20  0.020
 0Q5  plan-6  O1   0.020
 0Q5  plan-6  N2   0.020
 0Q5  plan-6  S    0.020
 0Q5  plan-6  H31  0.020

