# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 22:44:35 2020
#   Inital geometry file: a 263 line input string
#   Ligand name: {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1cc(cc(c1)[Si](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cccc(CN)c6
#
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
 X00  X00  {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)  ligand  113  55  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X00
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
 X00  O2   O   O     0  -0.487    7.0442   3.3025  -1.5881
 X00  C33  C   C     0   0.513    6.0818   2.5765  -1.3741
 X00  N2   N   NT    0  -0.437    6.1493   1.2301  -1.3855
 X00  C38  C   CH2   0  -0.330    5.1733   0.3547  -0.7551
 X00  C37  C   CH2   0  -0.402    5.7336  -0.2271   0.5376
 X00  C36  C   CH1   0  -0.357    7.0599  -0.9525   0.2893
 X00  C39  C   CR6   0   0.222    7.6312  -1.5371   1.5554
 X00  C45  C   CR16  0  -0.406    7.6975  -2.9186   1.7210
 X00  C43  C   CR6   0   0.125    8.2121  -3.4998   2.8755
 X00  C44  C   CH2   0  -0.348    8.2375  -4.9992   3.0305
 X00  N3   N   NH2   0  -0.791    9.5115  -5.4636   3.5539
 X00  C42  C   CR16  0  -0.308    8.6856  -2.6672   3.8862
 X00  C41  C   CR16  0  -0.224    8.6235  -1.2888   3.7405
 X00  C40  C   CR16  0  -0.341    8.0985  -0.7246   2.5852
 X00  C35  C   CH2   0  -0.414    8.0368  -0.0166  -0.4265
 X00  C34  C   CH2   0  -0.324    7.4055   0.5615  -1.6863
 X00  C3   C   CR6   0  -0.028    4.7388   3.2001  -1.1395
 X00  C2   C   CR16  0  -0.309    4.6097   4.1421  -0.1239
 X00  C4   C   CR16  0  -0.334    3.6707   2.9314  -1.9847
 X00  C5   C   CR6   0  -0.167    2.4522   3.5955  -1.8272
 X00  C6   C   CR16  0  -0.317    2.3328   4.5231  -0.7976
 X00  C1   C   CR6   0  -0.076    3.3981   4.7971   0.0638
 X00  S    S   S2    0   0.049    3.1112   5.9859   1.3290
 X00  C    C   CH3   0  -0.799    4.6045   5.9085   2.3331
 X00  SI1  SI  SI    0   1.131    0.9670   3.1366  -2.8917
 X00  C8   C   CH3   0  -1.009   -0.2409   4.5647  -2.9664
 X00  C9   C   CH3   0  -0.990    1.5255   2.6272  -4.6002
 X00  O    O   O2    0  -0.709    0.2374   1.8143  -2.1831
 X00  SI2  SI  SI    0   1.131   -0.1149   1.3032  -0.6367
 X00  C11  C   CH3   0  -1.014    1.4420   0.7826   0.2629
 X00  C12  C   CH3   0  -1.014   -1.0081   2.6603   0.2974
 X00  C13  C   CR6   0  -0.129   -1.2630  -0.1716  -0.8485
 X00  C19  C   CR16  0  -0.343   -2.5406   0.0029  -1.3875
 X00  C18  C   CR6   0  -0.024   -3.3851  -1.0831  -1.5683
 X00  C17  C   CR16  0  -0.311   -2.9678  -2.3642  -1.2184
 X00  C15  C   CR6   0  -0.077   -1.7144  -2.5528  -0.6506
 X00  S1   S   S2    0   0.048   -1.0906  -4.1160  -0.1375
 X00  C16  C   CH3   0  -0.799   -2.4935  -5.2268  -0.3410
 X00  C14  C   CR16  0  -0.312   -0.8702  -1.4522  -0.4775
 X00  C20  C   C     0   0.507   -4.7166  -0.9336  -2.2395
 X00  O1   O   O     0  -0.486   -4.9223  -1.5314  -3.2880
 X00  N    N   NT    0  -0.434   -5.6191  -0.1156  -1.6609
 X00  C25  C   CH2   0  -0.330   -5.5886   0.2691  -0.2571
 X00  C24  C   CH2   0  -0.406   -6.5618  -0.5862   0.5458
 X00  C23  C   CH1   0  -0.356   -7.9795  -0.5028  -0.0291
 X00  C22  C   CH2   0  -0.414   -7.9612  -0.8199  -1.5286
 X00  C21  C   CH2   0  -0.328   -6.9374   0.0420  -2.2566
 X00  C26  C   CR6   0   0.222   -8.9528  -1.3794   0.7178
 X00  C32  C   CR16  0  -0.401  -10.0867  -0.8309   1.3080
 X00  C30  C   CR6   0   0.108  -11.0139  -1.6109   1.9963
 X00  C31  C   CH2   0  -0.333  -12.2018  -0.9545   2.6561
 X00  N1   N   NH2   0  -0.795  -13.3428  -1.8457   2.7567
 X00  C29  C   CR16  0  -0.316  -10.7969  -2.9821   2.0818
 X00  C28  C   CR16  0  -0.221   -9.6720  -3.5475   1.4944
 X00  C27  C   CR16  0  -0.339   -8.7554  -2.7562   0.8189
 X00  H1   H   HCH2  0   0.273    4.2546   0.8966  -0.5514
 X00  H2   H   HCH2  0   0.248    4.9251  -0.4522  -1.4514
 X00  H3   H   HCH2  0   0.228    5.8735   0.5790   1.2651
 X00  H4   H   HCH2  0   0.248    5.0018  -0.9174   0.9638
 X00  H5   H   HCH1  0   0.242    6.8500  -1.7856  -0.3925
 X00  H6   H   HCR6  0   0.239    7.3402  -3.5598   0.9210
 X00  H7   H   HCH2  0   0.237    7.4597  -5.2909   3.7426
 X00  H8   H   HCH2  0   0.213    7.9537  -5.4561   2.0728
 X00  H9   H   HNH2  0   0.352    9.4591  -6.4592   3.7273
 X00  H10  H   HNH2  0   0.342   10.2296  -5.3395   2.8513
 X00  H12  H   HCR6  0   0.243    9.1061  -3.1003   4.7846
 X00  H13  H   HCR6  0   0.249    8.9886  -0.6477   4.5333
 X00  H14  H   HCR6  0   0.243    8.0596   0.3543   2.4894
 X00  H15  H   HCH2  0   0.231    8.3376   0.8044   0.2305
 X00  H16  H   HCH2  0   0.247    8.9460  -0.5581  -0.6975
 X00  H17  H   HCH2  0   0.247    7.1925  -0.2424  -2.3981
 X00  H18  H   HCH2  0   0.267    8.0800   1.2570  -2.1783
 X00  H19  H   HCR6  0   0.271    5.4575   4.3486   0.5155
 X00  H20  H   HCR6  0   0.258    3.7939   2.1959  -2.7717
 X00  H21  H   HCR6  0   0.258    1.3940   5.0479  -0.6505
 X00  H22  H   HCH3  0   0.276    4.7672   4.9071   2.7281
 X00  H23  H   HCH3  0   0.276    5.4837   6.2423   1.7854
 X00  H24  H   HCH3  0   0.297    4.4377   6.5881   3.1665
 X00  H25  H   HCH3  0   0.250   -0.5745   4.8895  -1.9792
 X00  H26  H   HCH3  0   0.255    0.2075   5.4279  -3.4618
 X00  H27  H   HCH3  0   0.255   -1.1293   4.2825  -3.5341
 X00  H28  H   HCH3  0   0.255    0.6730   2.3343  -5.2158
 X00  H29  H   HCH3  0   0.256    2.0275   3.4548  -5.1045
 X00  H30  H   HCH3  0   0.253    2.2177   1.7841  -4.5771
 X00  H31  H   HCH3  0   0.256    2.1361   1.6217   0.3447
 X00  H32  H   HCH3  0   0.258    1.2154   0.4429   1.2753
 X00  H33  H   HCH3  0   0.252    1.9619  -0.0273  -0.2523
 X00  H34  H   HCH3  0   0.252   -1.9229   2.9683  -0.2117
 X00  H35  H   HCH3  0   0.258   -1.2857   2.3155   1.2952
 X00  H36  H   HCH3  0   0.244   -0.3829   3.5471   0.4206
 X00  H37  H   HCR6  0   0.258   -2.8839   0.9910  -1.6755
 X00  H38  H   HCR6  0   0.271   -3.6351  -3.1994  -1.3848
 X00  H39  H   HCH3  0   0.276   -3.3488  -4.9024   0.2493
 X00  H40  H   HCH3  0   0.276   -2.7808  -5.3380  -1.3847
 X00  H41  H   HCH3  0   0.297   -2.1630  -6.1943   0.0316
 X00  H42  H   HCR6  0   0.264    0.1111  -1.6106  -0.0433
 X00  H43  H   HCH2  0   0.277   -4.5831   0.1764   0.1434
 X00  H44  H   HCH2  0   0.249   -5.8669   1.3245  -0.1862
 X00  H45  H   HCH2  0   0.226   -6.2098  -1.6226   0.5396
 X00  H46  H   HCH2  0   0.250   -6.5590  -0.2540   1.5861
 X00  H47  H   HCH1  0   0.243   -8.3143   0.5360   0.0821
 X00  H48  H   HCH2  0   0.231   -7.7203  -1.8747  -1.6894
 X00  H49  H   HCH2  0   0.247   -8.9506  -0.6475  -1.9580
 X00  H50  H   HCH2  0   0.248   -7.2132   1.0981  -2.1801
 X00  H51  H   HCH2  0   0.267   -6.8947  -0.2076  -3.3133
 X00  H52  H   HCR6  0   0.237  -10.2556   0.2385   1.2255
 X00  H53  H   HCH2  0   0.241  -11.9136  -0.6645   3.6712
 X00  H54  H   HCH2  0   0.213  -12.4174  -0.0140   2.1307
 X00  H55  H   HNH2  0   0.354  -14.0660  -1.4043   3.3090
 X00  H56  H   HNH2  0   0.344  -13.7413  -1.9927   1.8378
 X00  H58  H   HCR6  0   0.244  -11.5108  -3.6051   2.6044
 X00  H59  H   HCR6  0   0.248   -9.5088  -4.6158   1.5644
 X00  H60  H   HCR6  0   0.242   -7.8859  -3.2190   0.3672

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
 X00  C28  C29  aromatic  1.389  0.020  1.389
 X00  C28  C27  aromatic  1.387  0.020  1.387
 X00  C29  C30  aromatic  1.391  0.020  1.391
 X00  C27  C26  aromatic  1.395  0.020  1.395
 X00  N1   C31  single    1.451  0.020  1.451
 X00  C30  C31  single    1.509  0.020  1.509
 X00  C30  C32  aromatic  1.393  0.020  1.393
 X00  C26  C32  aromatic  1.391  0.020  1.391
 X00  C26  C23  single    1.508  0.020  1.508
 X00  C23  C22  single    1.533  0.020  1.533
 X00  C23  C24  single    1.532  0.020  1.532
 X00  C22  C21  single    1.523  0.020  1.523
 X00  C21  N    single    1.455  0.020  1.455
 X00  C24  C25  single    1.524  0.020  1.524
 X00  C25  N    single    1.456  0.020  1.456
 X00  N    C20  single    1.348  0.020  1.348
 X00  C20  O1   double    1.224  0.020  1.224
 X00  C20  C18  single    1.499  0.020  1.499
 X00  C18  C19  aromatic  1.388  0.020  1.388
 X00  C18  C17  aromatic  1.392  0.020  1.392
 X00  C8   SI1  single    1.872  0.020  1.872
 X00  C19  C13  aromatic  1.398  0.020  1.398
 X00  C17  C15  aromatic  1.389  0.020  1.389
 X00  C12  SI2  single    1.874  0.020  1.874
 X00  C9   SI1  single    1.868  0.020  1.868
 X00  SI1  O    single    1.668  0.020  1.668
 X00  SI1  C5   single    1.884  0.020  1.884
 X00  C13  SI2  single    1.881  0.020  1.881
 X00  C13  C14  aromatic  1.390  0.020  1.390
 X00  C15  C14  aromatic  1.398  0.020  1.398
 X00  C15  S1   single    1.760  0.020  1.760
 X00  O    SI2  single    1.666  0.020  1.666
 X00  SI2  C11  single    1.872  0.020  1.872
 X00  C5   C4   aromatic  1.397  0.020  1.397
 X00  C5   C6   aromatic  1.391  0.020  1.391
 X00  C4   C3   aromatic  1.388  0.020  1.388
 X00  C6   C1   aromatic  1.397  0.020  1.397
 X00  S1   C16  single    1.801  0.020  1.801
 X00  O2   C33  double    1.224  0.020  1.224
 X00  C3   C33  single    1.499  0.020  1.499
 X00  C3   C2   aromatic  1.391  0.020  1.391
 X00  C1   C2   aromatic  1.390  0.020  1.390
 X00  C1   S    single    1.760  0.020  1.760
 X00  C33  N2   single    1.348  0.020  1.348
 X00  C    S    single    1.801  0.020  1.801
 X00  C34  N2   single    1.454  0.020  1.454
 X00  C34  C35  single    1.523  0.020  1.523
 X00  N2   C38  single    1.455  0.020  1.455
 X00  C38  C37  single    1.524  0.020  1.524
 X00  C35  C36  single    1.531  0.020  1.531
 X00  C37  C36  single    1.532  0.020  1.532
 X00  C36  C39  single    1.507  0.020  1.507
 X00  C39  C45  aromatic  1.393  0.020  1.393
 X00  C39  C40  aromatic  1.392  0.020  1.392
 X00  C45  C43  aromatic  1.391  0.020  1.391
 X00  C40  C41  aromatic  1.389  0.020  1.389
 X00  N3   C44  single    1.454  0.020  1.454
 X00  C43  C44  single    1.508  0.020  1.508
 X00  C43  C42  aromatic  1.393  0.020  1.393
 X00  C41  C42  aromatic  1.387  0.020  1.387
 X00  C38  H1   single    0.970  0.020  1.090
 X00  C38  H2   single    0.970  0.020  1.090
 X00  C37  H3   single    0.970  0.020  1.090
 X00  C37  H4   single    0.970  0.020  1.090
 X00  C36  H5   single    0.970  0.020  1.090
 X00  C45  H6   single    0.930  0.020  1.080
 X00  C44  H7   single    0.970  0.020  1.090
 X00  C44  H8   single    0.970  0.020  1.090
 X00  N3   H9   single    0.890  0.020  1.040
 X00  N3   H10  single    0.890  0.020  1.040
 X00  C42  H12  single    0.930  0.020  1.080
 X00  C41  H13  single    0.930  0.020  1.080
 X00  C40  H14  single    0.930  0.020  1.080
 X00  C35  H15  single    0.970  0.020  1.090
 X00  C35  H16  single    0.970  0.020  1.090
 X00  C34  H17  single    0.970  0.020  1.090
 X00  C34  H18  single    0.970  0.020  1.090
 X00  C2   H19  single    0.930  0.020  1.080
 X00  C4   H20  single    0.930  0.020  1.080
 X00  C6   H21  single    0.930  0.020  1.080
 X00  C    H22  single    0.970  0.020  1.090
 X00  C    H23  single    0.970  0.020  1.090
 X00  C    H24  single    0.970  0.020  1.090
 X00  C8   H25  single    0.970  0.020  1.090
 X00  C8   H26  single    0.970  0.020  1.090
 X00  C8   H27  single    0.970  0.020  1.090
 X00  C9   H28  single    0.970  0.020  1.090
 X00  C9   H29  single    0.970  0.020  1.090
 X00  C9   H30  single    0.970  0.020  1.090
 X00  C11  H31  single    0.970  0.020  1.090
 X00  C11  H32  single    0.970  0.020  1.090
 X00  C11  H33  single    0.970  0.020  1.090
 X00  C12  H34  single    0.970  0.020  1.090
 X00  C12  H35  single    0.970  0.020  1.090
 X00  C12  H36  single    0.970  0.020  1.090
 X00  C19  H37  single    0.930  0.020  1.080
 X00  C17  H38  single    0.930  0.020  1.080
 X00  C16  H39  single    0.970  0.020  1.090
 X00  C16  H40  single    0.970  0.020  1.090
 X00  C16  H41  single    0.970  0.020  1.090
 X00  C14  H42  single    0.930  0.020  1.080
 X00  C25  H43  single    0.970  0.020  1.090
 X00  C25  H44  single    0.970  0.020  1.090
 X00  C24  H45  single    0.970  0.020  1.090
 X00  C24  H46  single    0.970  0.020  1.090
 X00  C23  H47  single    0.970  0.020  1.090
 X00  C22  H48  single    0.970  0.020  1.090
 X00  C22  H49  single    0.970  0.020  1.090
 X00  C21  H50  single    0.970  0.020  1.090
 X00  C21  H51  single    0.970  0.020  1.090
 X00  C32  H52  single    0.930  0.020  1.080
 X00  C31  H53  single    0.970  0.020  1.090
 X00  C31  H54  single    0.970  0.020  1.090
 X00  N1   H55  single    0.890  0.020  1.040
 X00  N1   H56  single    0.890  0.020  1.040
 X00  C29  H58  single    0.930  0.020  1.080
 X00  C28  H59  single    0.930  0.020  1.080
 X00  C27  H60  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
 X00  C3   C33  N2   117.49  3.000
 X00  N2   C33  O2   123.46  3.000
 X00  C3   C33  O2   119.00  3.000
 X00  C34  N2   C38  113.10  3.000
 X00  C38  N2   C33  124.31  3.000
 X00  C34  N2   C33  120.27  3.000
 X00  H2   C38  H1   107.18  3.000
 X00  H2   C38  C37  109.98  3.000
 X00  H1   C38  C37  110.02  3.000
 X00  H2   C38  N2   108.67  3.000
 X00  H1   C38  N2   110.40  3.000
 X00  C37  C38  N2   110.52  3.000
 X00  H4   C37  H3   106.95  3.000
 X00  H4   C37  C36  110.11  3.000
 X00  H3   C37  C36  110.22  3.000
 X00  H4   C37  C38  109.01  3.000
 X00  H3   C37  C38  109.24  3.000
 X00  C36  C37  C38  111.20  3.000
 X00  H5   C36  C35  107.20  3.000
 X00  H5   C36  C39  107.47  3.000
 X00  C35  C36  C39  112.84  3.000
 X00  H5   C36  C37  107.14  3.000
 X00  C39  C36  C37  112.07  3.000
 X00  C35  C36  C37  109.81  3.000
 X00  C40  C39  C45  118.35  3.000
 X00  C40  C39  C36  121.48  3.000
 X00  C45  C39  C36  120.18  3.000
 X00  H6   C45  C43  119.11  3.000
 X00  H6   C45  C39  118.84  3.000
 X00  C43  C45  C39  122.05  3.000
 X00  C42  C43  C44  120.95  3.000
 X00  C42  C43  C45  118.57  3.000
 X00  C44  C43  C45  120.47  3.000
 X00  H8   C44  H7   105.83  3.000
 X00  H8   C44  N3   114.05  3.000
 X00  H7   C44  N3   107.67  3.000
 X00  H8   C44  C43  108.64  3.000
 X00  H7   C44  C43  108.67  3.000
 X00  N3   C44  C43  111.69  3.000
 X00  H10  N3   H9   106.04  3.000
 X00  H10  N3   C44  109.43  3.000
 X00  H9   N3   C44  109.31  3.000
 X00  H12  C42  C41  120.14  3.000
 X00  H12  C42  C43  119.69  3.000
 X00  C41  C42  C43  120.17  3.000
 X00  H13  C41  C40  119.73  3.000
 X00  H13  C41  C42  119.75  3.000
 X00  C40  C41  C42  120.52  3.000
 X00  H14  C40  C41  119.44  3.000
 X00  H14  C40  C39  120.23  3.000
 X00  C41  C40  C39  120.33  3.000
 X00  H16  C35  H15  106.99  3.000
 X00  H16  C35  C34  109.15  3.000
 X00  H15  C35  C34  109.02  3.000
 X00  H16  C35  C36  110.13  3.000
 X00  H15  C35  C36  110.70  3.000
 X00  C34  C35  C36  110.75  3.000
 X00  H18  C34  H17  107.25  3.000
 X00  H18  C34  C35  111.11  3.000
 X00  H17  C34  C35  109.86  3.000
 X00  H18  C34  N2   109.60  3.000
 X00  H17  C34  N2   107.70  3.000
 X00  C35  C34  N2   111.19  3.000
 X00  C4   C3   C2   120.27  3.000
 X00  C2   C3   C33  118.62  3.000
 X00  C4   C3   C33  120.90  3.000
 X00  H19  C2   C1   120.89  3.000
 X00  H19  C2   C3   119.21  3.000
 X00  C1   C2   C3   119.90  3.000
 X00  H20  C4   C5   120.23  3.000
 X00  H20  C4   C3   119.06  3.000
 X00  C5   C4   C3   120.70  3.000
 X00  SI1  C5   C6   120.86  3.000
 X00  C6   C5   C4   118.39  3.000
 X00  SI1  C5   C4   120.55  3.000
 X00  H21  C6   C1   118.76  3.000
 X00  H21  C6   C5   119.80  3.000
 X00  C1   C6   C5   121.45  3.000
 X00  S    C1   C6   116.84  3.000
 X00  S    C1   C2   123.89  3.000
 X00  C6   C1   C2   119.27  3.000
 X00  C    S    C1   103.69  3.000
 X00  H24  C    H23  108.52  3.000
 X00  H24  C    H22  108.63  3.000
 X00  H23  C    H22  110.12  3.000
 X00  H24  C    S    105.84  3.000
 X00  H23  C    S    112.09  3.000
 X00  H22  C    S    111.45  3.000
 X00  O    SI1  C9   107.64  3.000
 X00  O    SI1  C8   109.85  3.000
 X00  C9   SI1  C8   111.37  3.000
 X00  O    SI1  C5   107.33  3.000
 X00  C9   SI1  C5   110.33  3.000
 X00  C8   SI1  C5   110.21  3.000
 X00  H27  C8   H26  107.62  3.000
 X00  H27  C8   H25  107.38  3.000
 X00  H26  C8   H25  107.50  3.000
 X00  H27  C8   SI1  110.41  3.000
 X00  H26  C8   SI1  110.87  3.000
 X00  H25  C8   SI1  112.84  3.000
 X00  H30  C9   H29  107.69  3.000
 X00  H30  C9   H28  107.46  3.000
 X00  H29  C9   H28  107.58  3.000
 X00  H30  C9   SI1  112.39  3.000
 X00  H29  C9   SI1  110.69  3.000
 X00  H28  C9   SI1  110.82  3.000
 X00  SI2  O    SI1  136.87  3.000
 X00  C13  SI2  C12  109.45  3.000
 X00  C13  SI2  C11  110.10  3.000
 X00  C12  SI2  C11  110.99  3.000
 X00  C11  SI2  O    110.82  3.000
 X00  C13  SI2  O    105.37  3.000
 X00  C12  SI2  O    109.95  3.000
 X00  H33  C11  H32  107.80  3.000
 X00  H33  C11  H31  107.62  3.000
 X00  H32  C11  H31  107.55  3.000
 X00  H33  C11  SI2  112.06  3.000
 X00  H32  C11  SI2  111.07  3.000
 X00  H31  C11  SI2  110.55  3.000
 X00  H36  C12  H35  107.40  3.000
 X00  H36  C12  H34  107.66  3.000
 X00  H35  C12  H34  107.60  3.000
 X00  H36  C12  SI2  111.80  3.000
 X00  H35  C12  SI2  110.37  3.000
 X00  H34  C12  SI2  111.80  3.000
 X00  C14  C13  C19  118.45  3.000
 X00  C14  C13  SI2  121.32  3.000
 X00  C19  C13  SI2  120.23  3.000
 X00  H37  C19  C18  119.05  3.000
 X00  H37  C19  C13  120.35  3.000
 X00  C18  C19  C13  120.59  3.000
 X00  C20  C18  C17  118.08  3.000
 X00  C17  C18  C19  120.34  3.000
 X00  C20  C18  C19  121.41  3.000
 X00  H38  C17  C15  120.97  3.000
 X00  H38  C17  C18  119.14  3.000
 X00  C15  C17  C18  119.88  3.000
 X00  C14  C15  S1   116.70  3.000
 X00  S1   C15  C17  124.04  3.000
 X00  C14  C15  C17  119.26  3.000
 X00  C16  S1   C15  103.82  3.000
 X00  H41  C16  H40  108.52  3.000
 X00  H41  C16  H39  108.54  3.000
 X00  H40  C16  H39  110.07  3.000
 X00  H41  C16  S1   105.85  3.000
 X00  H40  C16  S1   112.15  3.000
 X00  H39  C16  S1   111.53  3.000
 X00  H42  C14  C15  118.74  3.000
 X00  H42  C14  C13  119.81  3.000
 X00  C15  C14  C13  121.45  3.000
 X00  N    C20  O1   123.45  3.000
 X00  O1   C20  C18  118.96  3.000
 X00  N    C20  C18  117.58  3.000
 X00  C21  N    C25  112.65  3.000
 X00  C25  N    C20  124.05  3.000
 X00  C21  N    C20  119.76  3.000
 X00  H44  C25  H43  107.10  3.000
 X00  H44  C25  C24  110.17  3.000
 X00  H43  C25  C24  110.42  3.000
 X00  H44  C25  N    108.19  3.000
 X00  H43  C25  N    110.64  3.000
 X00  C24  C25  N    110.26  3.000
 X00  H46  C24  H45  107.01  3.000
 X00  H46  C24  C23  110.07  3.000
 X00  H45  C24  C23  110.30  3.000
 X00  H46  C24  C25  109.24  3.000
 X00  H45  C24  C25  108.85  3.000
 X00  C23  C24  C25  111.26  3.000
 X00  H47  C23  C26  107.66  3.000
 X00  H47  C23  C22  107.37  3.000
 X00  C26  C23  C22  111.84  3.000
 X00  H47  C23  C24  107.21  3.000
 X00  C22  C23  C24  110.17  3.000
 X00  C26  C23  C24  112.32  3.000
 X00  H49  C22  H48  107.09  3.000
 X00  H49  C22  C21  109.36  3.000
 X00  H48  C22  C21  109.10  3.000
 X00  H49  C22  C23  109.95  3.000
 X00  H48  C22  C23  110.24  3.000
 X00  C21  C22  C23  111.01  3.000
 X00  H51  C21  H50  107.43  3.000
 X00  H51  C21  C22  111.17  3.000
 X00  H50  C21  C22  110.08  3.000
 X00  H51  C21  N    109.73  3.000
 X00  H50  C21  N    107.72  3.000
 X00  C22  C21  N    110.60  3.000
 X00  C27  C26  C32  118.29  3.000
 X00  C32  C26  C23  120.47  3.000
 X00  C27  C26  C23  121.23  3.000
 X00  H52  C32  C30  119.04  3.000
 X00  H52  C32  C26  118.88  3.000
 X00  C30  C32  C26  122.09  3.000
 X00  C29  C30  C31  121.65  3.000
 X00  C31  C30  C32  119.75  3.000
 X00  C29  C30  C32  118.58  3.000
 X00  H54  C31  H53  105.57  3.000
 X00  H54  C31  N1   113.86  3.000
 X00  H53  C31  N1   107.79  3.000
 X00  H54  C31  C30  108.52  3.000
 X00  H53  C31  C30  108.27  3.000
 X00  N1   C31  C30  112.46  3.000
 X00  H56  N1   H55  106.12  3.000
 X00  H56  N1   C31  109.62  3.000
 X00  H55  N1   C31  109.39  3.000
 X00  H58  C29  C28  120.27  3.000
 X00  H58  C29  C30  119.63  3.000
 X00  C28  C29  C30  120.10  3.000
 X00  H59  C28  C27  119.66  3.000
 X00  H59  C28  C29  119.75  3.000
 X00  C27  C28  C29  120.60  3.000
 X00  H60  C27  C28  119.33  3.000
 X00  H60  C27  C26  120.33  3.000
 X00  C28  C27  C26  120.34  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
 X00  CONST_01  C42  C43  C45  C39     0.00   0.0  0
 X00  CONST_02  C42  C41  C40  C39     0.00   0.0  0
 X00  CONST_03  C41  C40  C39  C45     0.00   0.0  0
 X00  CONST_04  C41  C42  C43  C45     0.00   0.0  0
 X00  CONST_05  C40  C39  C45  C43     0.00   0.0  0
 X00  CONST_06  C40  C41  C42  C43     0.00   0.0  0
 X00  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 X00  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 X00  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 X00  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 X00  CONST_11  C1   C6   C5   C4      0.00   0.0  0
 X00  CONST_12  C1   C2   C3   C4      0.00   0.0  0
 X00  CONST_13  C17  C18  C19  C13     0.00   0.0  0
 X00  CONST_14  C17  C15  C14  C13     0.00   0.0  0
 X00  CONST_15  C15  C17  C18  C19     0.00   0.0  0
 X00  CONST_16  C15  C14  C13  C19     0.00   0.0  0
 X00  CONST_17  C14  C13  C19  C18     0.00   0.0  0
 X00  CONST_18  C14  C15  C17  C18     0.00   0.0  0
 X00  CONST_19  C29  C28  C27  C26     0.00   0.0  0
 X00  CONST_20  C29  C30  C32  C26     0.00   0.0  0
 X00  CONST_21  C28  C29  C30  C32     0.00   0.0  0
 X00  CONST_22  C28  C27  C26  C32     0.00   0.0  0
 X00  CONST_23  C27  C28  C29  C30     0.00   0.0  0
 X00  CONST_24  C27  C26  C32  C30     0.00   0.0  0
 X00  CONST_25  C43  C45  C39  C36   180.00   0.0  0
 X00  CONST_26  C41  C40  C39  C36   180.00   0.0  0
 X00  CONST_27  C28  C27  C26  C23   180.00   0.0  0
 X00  CONST_28  C30  C32  C26  C23   180.00   0.0  0
 X00  CONST_29  C5   C4   C3   C33   180.00   0.0  0
 X00  CONST_30  C1   C2   C3   C33   180.00   0.0  0
 X00  CONST_31  C44  C43  C45  C39   180.00   0.0  0
 X00  CONST_32  C41  C42  C43  C44   180.00   0.0  0
 X00  CONST_33  SI1  C5   C4   C3    180.00   0.0  0
 X00  CONST_34  S    C1   C2   C3    180.00   0.0  0
 X00  CONST_35  S    C1   C6   C5    180.00   0.0  0
 X00  CONST_36  SI1  C5   C6   C1    180.00   0.0  0
 X00  CONST_37  C18  C19  C13  SI2   180.00   0.0  0
 X00  CONST_38  C15  C14  C13  SI2   180.00   0.0  0
 X00  CONST_39  C20  C18  C19  C13   180.00   0.0  0
 X00  CONST_40  S1   C15  C14  C13   180.00   0.0  0
 X00  CONST_41  S1   C15  C17  C18   180.00   0.0  0
 X00  CONST_42  C20  C18  C17  C15   180.00   0.0  0
 X00  CONST_43  C31  C30  C32  C26   180.00   0.0  0
 X00  CONST_44  C28  C29  C30  C31   180.00   0.0  0
 X00  CONST_46  C3   C33  N2   C34   180.00   0.0  0
 X00  CONST_47  C21  N    C20  C18   180.00   0.0  0
 X00  CONST_49  H6   C45  C39  C36     0.00   0.0  0
 X00  CONST_50  H14  C40  C39  C36     0.00   0.0  0
 X00  CONST_51  H13  C41  C40  C39   180.00   0.0  0
 X00  CONST_52  H12  C42  C43  C45   180.00   0.0  0
 X00  CONST_53  H20  C4   C3   C2    180.00   0.0  0
 X00  CONST_54  H21  C6   C1   C2    180.00   0.0  0
 X00  CONST_55  H19  C2   C3   C4    180.00   0.0  0
 X00  CONST_56  H38  C17  C18  C19   180.00   0.0  0
 X00  CONST_57  H42  C14  C13  C19   180.00   0.0  0
 X00  CONST_58  H37  C19  C18  C17   180.00   0.0  0
 X00  CONST_59  H60  C27  C26  C23     0.00   0.0  0
 X00  CONST_60  H52  C32  C26  C23     0.00   0.0  0
 X00  CONST_61  H59  C28  C27  C26   180.00   0.0  0
 X00  CONST_62  H58  C29  C30  C32   180.00   0.0  0
 X00  CONST_63  C34  N2   C33  O2      0.00   0.0  0
 X00  CONST_65  C21  N    C20  O1      0.00   0.0  0
 X00  Var_01    C36  C35  C34  N2     55.41  30.0  1
 X00  Var_02    C36  C37  C38  N2    -55.64  30.0  1
 X00  Var_03    C35  C34  N2   C38   -58.31  30.0  1
 X00  Var_04    C34  N2   C38  C37    58.11  30.0  1
 X00  Var_05    C23  C22  C21  N      55.62  30.0  1
 X00  Var_06    C23  C24  C25  N     -55.73  30.0  1
 X00  Var_07    C22  C21  N    C25   -59.94  30.0  1
 X00  Var_08    C21  N    C25  C24    59.81  30.0  1
 X00  Var_09    C4   C3   C33  N2    -58.57  30.0  1
 X00  Var_10    N    C20  C18  C19   -61.18  30.0  2
 X00  Var_11    N3   C44  C43  C45   135.28  30.0  2
 X00  Var_12    C8   SI1  C5   C4   -157.32  30.0  1
 X00  Var_13    C19  C13  SI2  O     -66.19  30.0  1
 X00  Var_14    C14  C15  S1   C16   173.99  30.0  2
 X00  Var_15    N1   C31  C30  C32   152.47  30.0  2
 X00  Var_16    C13  SI2  O    SI1   169.03  30.0  3
 X00  Var_17    H9   N3   C44  C43   174.59  30.0  3
 X00  Var_18    H25  C8   SI1  C5    -56.56  30.0  3
 X00  Var_19    H28  C9   SI1  C5    178.51  30.0  3
 X00  Var_20    H22  C    S    C1    -58.58  30.0  3
 X00  Var_21    H34  C12  SI2  C13   -57.79  30.0  3
 X00  Var_22    H31  C11  SI2  C13   177.11  30.0  3
 X00  Var_23    H39  C16  S1   C15   -58.44  30.0  3
 X00  Var_24    H55  N1   C31  C30   172.69  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 X00  chir_01  C36  C35  C37  C39  positiv
 X00  chir_02  C23  C26  C22  C24  positiv

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
 X00  plan-1  C36  0.020
 X00  plan-1  C39  0.020
 X00  plan-1  C45  0.020
 X00  plan-1  C43  0.020
 X00  plan-1  C44  0.020
 X00  plan-1  C42  0.020
 X00  plan-1  C41  0.020
 X00  plan-1  C40  0.020
 X00  plan-1  H6   0.020
 X00  plan-1  H12  0.020
 X00  plan-1  H13  0.020
 X00  plan-1  H14  0.020
 X00  plan-2  C33  0.020
 X00  plan-2  C3   0.020
 X00  plan-2  C2   0.020
 X00  plan-2  C4   0.020
 X00  plan-2  C5   0.020
 X00  plan-2  C6   0.020
 X00  plan-2  C1   0.020
 X00  plan-2  S    0.020
 X00  plan-2  SI1  0.020
 X00  plan-2  H19  0.020
 X00  plan-2  H20  0.020
 X00  plan-2  H21  0.020
 X00  plan-3  SI2  0.020
 X00  plan-3  C13  0.020
 X00  plan-3  C19  0.020
 X00  plan-3  C18  0.020
 X00  plan-3  C17  0.020
 X00  plan-3  C15  0.020
 X00  plan-3  S1   0.020
 X00  plan-3  C14  0.020
 X00  plan-3  C20  0.020
 X00  plan-3  H37  0.020
 X00  plan-3  H38  0.020
 X00  plan-3  H42  0.020
 X00  plan-4  O2   0.020
 X00  plan-4  C33  0.020
 X00  plan-4  N2   0.020
 X00  plan-4  C38  0.020
 X00  plan-4  C34  0.020
 X00  plan-4  C3   0.020
 X00  plan-5  C23  0.020
 X00  plan-5  C26  0.020
 X00  plan-5  C32  0.020
 X00  plan-5  C30  0.020
 X00  plan-5  C31  0.020
 X00  plan-5  C29  0.020
 X00  plan-5  C28  0.020
 X00  plan-5  C27  0.020
 X00  plan-5  H52  0.020
 X00  plan-5  H58  0.020
 X00  plan-5  H59  0.020
 X00  plan-5  H60  0.020
 X00  plan-6  C18  0.020
 X00  plan-6  C20  0.020
 X00  plan-6  O1   0.020
 X00  plan-6  N    0.020
 X00  plan-6  C25  0.020
 X00  plan-6  C21  0.020

