# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 11 12:29:16 2021
#
#   Ligand name: (2S)-2,3-bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Wed Aug 11 12:45:27 2021
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
SQD SQD '(2S)-2,3-bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside' ligand 131 54 . 
2013-09-13 2021-08-11
;
CIF prepared directly in eLBOW
;
#
data_comp_SQD
#
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
SQD         O6     O   O2    0     .          0.3419   -4.7865    1.1843
SQD         C44    C   CH2   0     .         -0.6818   -3.8406    0.7102
SQD         C45    C   CH1   0     .         -1.3644   -3.2460    1.8551
SQD         C46    C   CH2   0     .         -1.9049   -1.9278    1.4789
SQD         O47    O   O2    0     .         -2.3049   -4.0005    2.2288
SQD         C7     C   C     0     .         -1.8720   -5.2935    2.6690
SQD         O49    O   O     0     .         -1.3432   -6.0372    1.9032
SQD         C8     C   CH2   0     .         -2.0969   -5.7274    4.1449
SQD         C9     C   CH2   0     .         -1.9157   -4.5051    5.0750
SQD         C10    C   CH2   0     .         -0.4180   -4.3876    5.4920
SQD         C11    C   CH2   0     .         -0.0896   -2.9026    5.8437
SQD         C12    C   CH2   0     .          1.1491   -2.4353    5.0168
SQD         C13    C   CH2   0     .          0.9060   -0.9775    4.4909
SQD         C14    C   CH2   0     .          1.3520   -0.8818    2.9833
SQD         C15    C   CH2   0     .          0.7603    0.4272    2.3436
SQD         C16    C   CH2   0     .          0.5591    0.2123    0.7853
SQD         C17    C   CH2   0     .         -0.6544    1.1113    0.2788
SQD         C18    C   CH2   0     .         -1.2002    0.5419   -1.1002
SQD         C19    C   CH2   0     .         -2.7780    0.6632   -1.1326
SQD         C20    C   CH2   0     .         -3.2589    0.8564   -2.6156
SQD         C21    C   CH2   0     .         -4.7865    0.5633   -2.7100
SQD         C22    C   CH3   0     .         -5.3887    1.3453   -3.8953
SQD         O48    O   O2    0     .         -2.9624   -1.5523    2.4027
SQD         C23    C   C     0     .         -2.7721   -0.2208    3.0256
SQD         O10    O   O     0     .         -2.0017   -0.0905    3.9136
SQD         C24    C   CH2   0     .         -3.6981    1.0143    2.5833
SQD         C25    C   CH2   0     .         -3.0370    2.3744    3.0770
SQD         C26    C   CH2   0     .         -3.5457    3.5636    2.1798
SQD         C27    C   CH2   0     .         -2.5268    4.7509    2.2581
SQD         C28    C   CH2   0     .         -2.0243    5.0928    0.8370
SQD         C29    C   CH2   0     .         -1.6439    6.5832    0.7692
SQD         C30    C   CH2   0     .         -0.3665    6.7468   -0.0612
SQD         C31    C   CH2   0     .         -0.6537    6.3662   -1.5359
SQD         C32    C   CH2   0     .          0.2959    7.1688   -2.4704
SQD         C33    C   CH2   0     .          1.5058    6.2624   -2.8940
SQD         C34    C   CH2   0     .          1.4648    6.0277   -4.4383
SQD         C35    C   CH2   0     .          2.9194    5.7383   -4.9674
SQD         C36    C   CH2   0     .          2.9144    4.4168   -5.8110
SQD         C37    C   CH2   0     .          4.2966    4.2349   -6.5004
SQD         C38    C   CH3   0     .          4.2850    2.9394   -7.3430
SQD         C1     C   CH1   0     .          1.4423   -4.8291    0.4181
SQD         C2     C   CH1   0     .          2.5321   -5.2270    1.2063
SQD         O2     O   OH1   0     .          2.8167   -4.2200    2.1206
SQD         C3     C   CH1   0     .          3.6622   -5.4733    0.4475
SQD         O3     O   OH1   0     .          4.6660   -5.9780    1.2817
SQD         C4     C   CH1   0     .          3.4190   -6.3937   -0.5780
SQD         O4     O   OH1   0     .          4.5758   -6.5290   -1.3464
SQD         C5     C   CH1   0     .          2.3770   -5.9968   -1.4010
SQD         C6     C   CH2   0     .          2.1154   -7.0272   -2.3481
SQD         O5     O   O2    0     .          1.2109   -5.7290   -0.6857
SQD         S      S   S     0     .          1.8130   -6.2764   -4.0025
SQD         O7     O   OS    0     .          1.1683   -7.2649   -4.9444
SQD         O8     O   OS    -1    .          3.1059   -5.7343   -4.5746
SQD         O9     O   OS    0     .          0.7532   -5.2044   -3.9325
SQD        H441    H   HCH2  0     .         -1.3285   -4.3132    0.1568
SQD        H442    H   HCH2  0     .         -0.2573   -3.1382    0.1856
SQD         H45    H   HCH1  0     .         -0.7299   -3.1371    2.5858
SQD        H461    H   HCH2  0     .         -2.2642   -1.9708    0.5758
SQD        H462    H   HCH2  0     .         -1.1927   -1.2632    1.5136
SQD         H81    H   HCH2  0     .         -1.4500   -6.4153    4.3836
SQD         H82    H   HCH2  0     .         -2.9987   -6.0805    4.2451
SQD         H91    H   HCH2  0     .         -2.4652   -4.6185    5.8681
SQD         H92    H   HCH2  0     .         -2.1870   -3.6947    4.6046
SQD        H101    H   HCH2  0     .         -0.2528   -4.9491    6.2688
SQD        H102    H   HCH2  0     .          0.1473   -4.6785    4.7556
SQD        H111    H   HCH2  0     .          0.1084   -2.8302    6.7959
SQD        H112    H   HCH2  0     .         -0.8561   -2.3396    5.6265
SQD        H121    H   HCH2  0     .          1.2786   -3.0337    4.2627
SQD        H122    H   HCH2  0     .          1.9409   -2.4492    5.5818
SQD        H131    H   HCH2  0     .         -0.0414   -0.7601    4.5635
SQD        H132    H   HCH2  0     .          1.4254   -0.3483    5.0240
SQD        H141    H   HCH2  0     .          1.0211   -1.6592    2.4965
SQD        H142    H   HCH2  0     .          2.3220   -0.8569    2.9334
SQD        H151    H   HCH2  0     .          1.3734    1.1657    2.4916
SQD        H152    H   HCH2  0     .         -0.0963    0.6297    2.7557
SQD        H161    H   HCH2  0     .          0.3654   -0.7236    0.6097
SQD        H162    H   HCH2  0     .          1.3716    0.4695    0.3144
SQD        H171    H   HCH2  0     .         -0.3491    2.0260    0.1535
SQD        H172    H   HCH2  0     .         -1.3690    1.0956    0.9422
SQD        H181    H   HCH2  0     .         -0.9433   -0.3961   -1.1898
SQD        H182    H   HCH2  0     .         -0.8211    1.0530   -1.8355
SQD        H191    H   HCH2  0     .         -3.0545    1.4273   -0.6012
SQD        H192    H   HCH2  0     .         -3.1735   -0.1470   -0.7664
SQD        H201    H   HCH2  0     .         -2.7747    0.2440   -3.1960
SQD        H202    H   HCH2  0     .         -3.0868    1.7733   -2.8954
SQD        H211    H   HCH2  0     .         -5.2211    0.8402   -1.8845
SQD        H212    H   HCH2  0     .         -4.9269   -0.3934   -2.8470
SQD        H221    H   HCH3  0     .         -4.7848    1.2913   -4.6615
SQD        H222    H   HCH3  0     .         -6.2562    0.9576   -4.1351
SQD        H223    H   HCH3  0     .         -5.5090    2.2806   -3.6409
SQD        H241    H   HCH2  0     .         -3.7816    1.0275    1.6122
SQD        H242    H   HCH2  0     .         -4.5796    0.9184    2.9835
SQD        H251    H   HCH2  0     .         -2.0698    2.3078    3.0082
SQD        H252    H   HCH2  0     .         -3.2853    2.5381    4.0036
SQD        H261    H   HCH2  0     .         -4.4180    3.8626    2.5001
SQD        H262    H   HCH2  0     .         -3.6243    3.2642    1.2583
SQD        H271    H   HCH2  0     .         -2.9652    5.5294    2.6432
SQD        H272    H   HCH2  0     .         -1.7708    4.4941    2.8166
SQD        H281    H   HCH2  0     .         -1.2434    4.5489    0.6303
SQD        H282    H   HCH2  0     .         -2.7289    4.9081    0.1905
SQD        H291    H   HCH2  0     .         -1.4896    6.9209    1.6714
SQD        H292    H   HCH2  0     .         -2.3678    7.0844    0.3543
SQD        H301    H   HCH2  0     .         -0.0692    7.6715   -0.0179
SQD        H302    H   HCH2  0     .          0.3282    6.1658    0.2948
SQD        H311    H   HCH2  0     .         -1.5824    6.5810   -1.7524
SQD        H312    H   HCH2  0     .         -0.5040    5.4128   -1.6611
SQD        H321    H   HCH2  0     .         -0.1929    7.4513   -3.2654
SQD        H322    H   HCH2  0     .          0.6276    7.9515   -1.9987
SQD        H331    H   HCH2  0     .          2.3405    6.7034   -2.6543
SQD        H332    H   HCH2  0     .          1.4474    5.4076   -2.4339
SQD        H341    H   HCH2  0     .          0.8913    5.2663   -4.6356
SQD        H342    H   HCH2  0     .          1.1114    6.8231   -4.8772
SQD        H351    H   HCH2  0     .          3.2157    6.4809   -5.5282
SQD        H352    H   HCH2  0     .          3.5265    5.6393   -4.2122
SQD        H361    H   HCH2  0     .          2.7417    3.6591   -5.2256
SQD        H362    H   HCH2  0     .          2.2199    4.4672   -6.4876
SQD        H371    H   HCH2  0     .          4.4729    4.9953   -7.0787
SQD        H372    H   HCH2  0     .          4.9933    4.1749   -5.8208
SQD        H381    H   HCH3  0     .          3.9010    2.2094   -6.8141
SQD        H382    H   HCH3  0     .          5.2010    2.7089   -7.6007
SQD        H383    H   HCH3  0     .          3.7466    3.0780   -8.1450
SQD         H1     H   HCH1  0     .          1.6208   -3.9336    0.0626
SQD         H2     H   HCH1  0     .          2.2914   -6.0440    1.6907
SQD         HO2    H   HOH1  0     .          3.6247   -3.9637    2.0196
SQD         H3     H   HCH1  0     .          3.9667   -4.6320    0.0510
SQD         HO3    H   HOH1  0     .          4.6477   -6.8305    1.2667
SQD         H4     H   HCH1  0     .          3.1940   -7.2583   -0.1795
SQD         HO4    H   HOH1  0     .          4.7820   -7.3541   -1.4081
SQD         H5     H   HCH1  0     .          2.6446   -5.1877   -1.8771
SQD         H61    H   HCH2  0     .          1.3269   -7.5324   -2.0705
SQD         H62    H   HCH2  0     .          2.8860   -7.6271   -2.3986
#
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
SQD   O6      C44   single        1.454 0.02   1.454
SQD   O6      C1    single        1.391 0.02   1.391
SQD   C44     C45   single        1.557 0.02   1.557
SQD   C44    H441   single        0.970 0.02   1.09
SQD   C44    H442   single        0.970 0.02   1.09
SQD   C45     C46   single        1.559 0.02   1.559
SQD   C45     O47   single        1.375 0.02   1.375
SQD   C45     H45   single        0.970 0.02   1.09
SQD   C46     O48   single        1.439 0.02   1.439
SQD   C46    H461   single        0.970 0.02   1.09
SQD   C46    H462   single        0.970 0.02   1.09
SQD   O47     C7    single        1.431 0.02   1.431
SQD   C7      O49   double        1.190 0.02   1.19
SQD   C7      C8    single        1.561 0.02   1.561
SQD   C8      C9    single        1.552 0.02   1.552
SQD   C8      H81   single        0.970 0.02   1.09
SQD   C8      H82   single        0.970 0.02   1.09
SQD   C9      C10   single        1.561 0.02   1.561
SQD   C9      H91   single        0.970 0.02   1.09
SQD   C9      H92   single        0.970 0.02   1.09
SQD   C10     C11   single        1.567 0.02   1.567
SQD   C10    H101   single        0.970 0.02   1.09
SQD   C10    H102   single        0.970 0.02   1.09
SQD   C11     C12   single        1.566 0.02   1.566
SQD   C11    H111   single        0.970 0.02   1.09
SQD   C11    H112   single        0.970 0.02   1.09
SQD   C12     C13   single        1.576 0.02   1.576
SQD   C12    H121   single        0.970 0.02   1.09
SQD   C12    H122   single        0.970 0.02   1.09
SQD   C13     C14   single        1.567 0.02   1.567
SQD   C13    H131   single        0.970 0.02   1.09
SQD   C13    H132   single        0.970 0.02   1.09
SQD   C14     C15   single        1.578 0.02   1.578
SQD   C14    H141   single        0.970 0.02   1.09
SQD   C14    H142   single        0.970 0.02   1.09
SQD   C15     C16   single        1.578 0.02   1.578
SQD   C15    H151   single        0.970 0.02   1.09
SQD   C15    H152   single        0.970 0.02   1.09
SQD   C16     C17   single        1.587 0.02   1.587
SQD   C16    H161   single        0.970 0.02   1.09
SQD   C16    H162   single        0.970 0.02   1.09
SQD   C17     C18   single        1.582 0.02   1.582
SQD   C17    H171   single        0.970 0.02   1.09
SQD   C17    H172   single        0.970 0.02   1.09
SQD   C18     C19   single        1.575 0.02   1.575
SQD   C18    H181   single        0.970 0.02   1.09
SQD   C18    H182   single        0.970 0.02   1.09
SQD   C19     C20   single        1.571 0.02   1.571
SQD   C19    H191   single        0.970 0.02   1.09
SQD   C19    H192   single        0.970 0.02   1.09
SQD   C20     C21   single        1.552 0.02   1.552
SQD   C20    H201   single        0.970 0.02   1.09
SQD   C20    H202   single        0.970 0.02   1.09
SQD   C21     C22   single        1.542 0.02   1.542
SQD   C21    H211   single        0.970 0.02   1.09
SQD   C21    H212   single        0.970 0.02   1.09
SQD   C22    H221   single        0.970 0.02   1.09
SQD   C22    H222   single        0.970 0.02   1.09
SQD   C22    H223   single        0.970 0.02   1.09
SQD   O48     C23   single        1.466 0.02   1.466
SQD   C23     O10   double        1.184 0.02   1.184
SQD   C23     C24   single        1.592 0.02   1.592
SQD   C24     C25   single        1.581 0.02   1.581
SQD   C24    H241   single        0.970 0.02   1.09
SQD   C24    H242   single        0.970 0.02   1.09
SQD   C25     C26   single        1.567 0.02   1.567
SQD   C25    H251   single        0.970 0.02   1.09
SQD   C25    H252   single        0.970 0.02   1.09
SQD   C26     C27   single        1.563 0.02   1.563
SQD   C26    H261   single        0.970 0.02   1.09
SQD   C26    H262   single        0.970 0.02   1.09
SQD   C27     C28   single        1.542 0.02   1.542
SQD   C27    H271   single        0.970 0.02   1.09
SQD   C27    H272   single        0.970 0.02   1.09
SQD   C28     C29   single        1.539 0.02   1.539
SQD   C28    H281   single        0.970 0.02   1.09
SQD   C28    H282   single        0.970 0.02   1.09
SQD   C29     C30   single        1.535 0.02   1.535
SQD   C29    H291   single        0.970 0.02   1.09
SQD   C29    H292   single        0.970 0.02   1.09
SQD   C30     C31   single        1.540 0.02   1.54
SQD   C30    H301   single        0.970 0.02   1.09
SQD   C30    H302   single        0.970 0.02   1.09
SQD   C31     C32   single        1.547 0.02   1.547
SQD   C31    H311   single        0.970 0.02   1.09
SQD   C31    H312   single        0.970 0.02   1.09
SQD   C32     C33   single        1.554 0.02   1.554
SQD   C32    H321   single        0.970 0.02   1.09
SQD   C32    H322   single        0.970 0.02   1.09
SQD   C33     C34   single        1.559 0.02   1.559
SQD   C33    H331   single        0.970 0.02   1.09
SQD   C33    H332   single        0.970 0.02   1.09
SQD   C34     C35   single        1.561 0.02   1.561
SQD   C34    H341   single        0.970 0.02   1.09
SQD   C34    H342   single        0.970 0.02   1.09
SQD   C35     C36   single        1.558 0.02   1.558
SQD   C35    H351   single        0.970 0.02   1.09
SQD   C35    H352   single        0.970 0.02   1.09
SQD   C36     C37   single        1.554 0.02   1.554
SQD   C36    H361   single        0.970 0.02   1.09
SQD   C36    H362   single        0.970 0.02   1.09
SQD   C37     C38   single        1.544 0.02   1.544
SQD   C37    H371   single        0.970 0.02   1.09
SQD   C37    H372   single        0.970 0.02   1.09
SQD   C38    H381   single        0.970 0.02   1.09
SQD   C38    H382   single        0.970 0.02   1.09
SQD   C38    H383   single        0.970 0.02   1.09
SQD   C1      C2    single        1.518 0.02   1.518
SQD   C1      O5    single        1.500 0.02   1.5
SQD   C1      H1    single        0.970 0.02   1.09
SQD   C2      O2    single        1.438 0.02   1.438
SQD   C2      C3    single        1.492 0.02   1.492
SQD   C2      H2    single        0.970 0.02   1.09
SQD   O2      HO2   single        0.850 0.02   0.98
SQD   C3      O3    single        1.451 0.02   1.451
SQD   C3      C4    single        1.497 0.02   1.497
SQD   C3      H3    single        0.970 0.02   1.09
SQD   O3      HO3   single        0.850 0.02   0.98
SQD   C4      O4    single        1.441 0.02   1.441
SQD   C4      C5    single        1.523 0.02   1.523
SQD   C4      H4    single        0.970 0.02   1.09
SQD   O4      HO4   single        0.850 0.02   0.98
SQD   C5      C6    single        1.501 0.02   1.501
SQD   C5      O5    single        1.483 0.02   1.483
SQD   C5      H5    single        0.970 0.02   1.09
SQD   C6      S     single        1.840 0.02   1.84
SQD   C6      H61   single        0.970 0.02   1.09
SQD   C6      H62   single        0.970 0.02   1.09
SQD   S       O7    deloc         1.509 0.02   1.509
SQD   S       O8    deloc         1.514 0.02   1.514
SQD   S       O9    deloc         1.511 0.02   1.511
#
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
SQD   C1      O6      C44         113.99 3.0
SQD  H442     C44    H441         109.45 3.0
SQD  H442     C44     C45         109.40 3.0
SQD  H441     C44     C45         109.49 3.0
SQD  H442     C44     O6          109.48 3.0
SQD  H441     C44     O6          109.47 3.0
SQD   C45     C44     O6          109.54 3.0
SQD   H45     C45     O47         109.42 3.0
SQD   H45     C45     C46         109.46 3.0
SQD   O47     C45     C46         109.52 3.0
SQD   H45     C45     C44         109.40 3.0
SQD   O47     C45     C44         109.60 3.0
SQD   C46     C45     C44         109.43 3.0
SQD  H462     C46    H461         109.45 3.0
SQD  H462     C46     O48         109.46 3.0
SQD  H461     C46     O48         109.43 3.0
SQD  H462     C46     C45         109.46 3.0
SQD  H461     C46     C45         109.43 3.0
SQD   O48     C46     C45         109.59 3.0
SQD   C7      O47     C45         113.95 3.0
SQD   C8      C7      O49         120.00 3.0
SQD   C8      C7      O47         119.99 3.0
SQD   O49     C7      O47         119.99 3.0
SQD   H82     C8      H81         109.48 3.0
SQD   H82     C8      C9          109.45 3.0
SQD   H81     C8      C9          109.44 3.0
SQD   H82     C8      C7          109.45 3.0
SQD   H81     C8      C7          109.47 3.0
SQD   C9      C8      C7          109.53 3.0
SQD   H92     C9      H91         109.47 3.0
SQD   H92     C9      C10         109.47 3.0
SQD   H91     C9      C10         109.51 3.0
SQD   H92     C9      C8          109.51 3.0
SQD   H91     C9      C8          109.42 3.0
SQD   C10     C9      C8          109.45 3.0
SQD  H102     C10    H101         109.45 3.0
SQD  H102     C10     C11         109.43 3.0
SQD  H101     C10     C11         109.48 3.0
SQD  H102     C10     C9          109.44 3.0
SQD  H101     C10     C9          109.47 3.0
SQD   C11     C10     C9          109.55 3.0
SQD  H112     C11    H111         109.49 3.0
SQD  H112     C11     C12         109.43 3.0
SQD  H111     C11     C12         109.50 3.0
SQD  H112     C11     C10         109.48 3.0
SQD  H111     C11     C10         109.46 3.0
SQD   C12     C11     C10         109.46 3.0
SQD  H122     C12    H121         109.48 3.0
SQD  H122     C12     C13         109.51 3.0
SQD  H121     C12     C13         109.45 3.0
SQD  H122     C12     C11         109.50 3.0
SQD  H121     C12     C11         109.42 3.0
SQD   C13     C12     C11         109.47 3.0
SQD  H132     C13    H131         109.46 3.0
SQD  H132     C13     C14         109.47 3.0
SQD  H131     C13     C14         109.44 3.0
SQD  H132     C13     C12         109.50 3.0
SQD  H131     C13     C12         109.44 3.0
SQD   C14     C13     C12         109.52 3.0
SQD  H142     C14    H141         109.48 3.0
SQD  H142     C14     C15         109.47 3.0
SQD  H141     C14     C15         109.45 3.0
SQD  H142     C14     C13         109.46 3.0
SQD  H141     C14     C13         109.48 3.0
SQD   C15     C14     C13         109.49 3.0
SQD  H152     C15    H151         109.47 3.0
SQD  H152     C15     C16         109.46 3.0
SQD  H151     C15     C16         109.46 3.0
SQD  H152     C15     C14         109.45 3.0
SQD  H151     C15     C14         109.47 3.0
SQD   C16     C15     C14         109.52 3.0
SQD  H162     C16    H161         109.47 3.0
SQD  H162     C16     C17         109.44 3.0
SQD  H161     C16     C17         109.51 3.0
SQD  H162     C16     C15         109.48 3.0
SQD  H161     C16     C15         109.46 3.0
SQD   C17     C16     C15         109.47 3.0
SQD  H172     C17    H171         109.45 3.0
SQD  H172     C17     C18         109.47 3.0
SQD  H171     C17     C18         109.47 3.0
SQD  H172     C17     C16         109.45 3.0
SQD  H171     C17     C16         109.44 3.0
SQD   C18     C17     C16         109.55 3.0
SQD  H182     C18    H181         109.44 3.0
SQD  H182     C18     C19         109.43 3.0
SQD  H181     C18     C19         109.50 3.0
SQD  H182     C18     C17         109.51 3.0
SQD  H181     C18     C17         109.47 3.0
SQD   C19     C18     C17         109.49 3.0
SQD  H192     C19    H191         109.48 3.0
SQD  H192     C19     C20         109.46 3.0
SQD  H191     C19     C20         109.45 3.0
SQD  H192     C19     C18         109.49 3.0
SQD  H191     C19     C18         109.47 3.0
SQD   C20     C19     C18         109.49 3.0
SQD  H202     C20    H201         109.46 3.0
SQD  H202     C20     C21         109.45 3.0
SQD  H201     C20     C21         109.49 3.0
SQD  H202     C20     C19         109.46 3.0
SQD  H201     C20     C19         109.49 3.0
SQD   C21     C20     C19         109.48 3.0
SQD  H212     C21    H211         109.47 3.0
SQD  H212     C21     C22         109.45 3.0
SQD  H211     C21     C22         109.47 3.0
SQD  H212     C21     C20         109.51 3.0
SQD  H211     C21     C20         109.44 3.0
SQD   C22     C21     C20         109.48 3.0
SQD  H223     C22    H222         109.48 3.0
SQD  H223     C22    H221         109.46 3.0
SQD  H222     C22    H221         109.47 3.0
SQD  H223     C22     C21         109.48 3.0
SQD  H222     C22     C21         109.47 3.0
SQD  H221     C22     C21         109.46 3.0
SQD   C23     O48     C46         113.92 3.0
SQD   C24     C23     O10         119.93 3.0
SQD   C24     C23     O48         120.09 3.0
SQD   O10     C23     O48         119.95 3.0
SQD  H242     C24    H241         109.48 3.0
SQD  H242     C24     C25         109.46 3.0
SQD  H241     C24     C25         109.48 3.0
SQD  H242     C24     C23         109.47 3.0
SQD  H241     C24     C23         109.51 3.0
SQD   C25     C24     C23         109.43 3.0
SQD  H252     C25    H251         109.45 3.0
SQD  H252     C25     C26         109.45 3.0
SQD  H251     C25     C26         109.45 3.0
SQD  H252     C25     C24         109.45 3.0
SQD  H251     C25     C24         109.46 3.0
SQD   C26     C25     C24         109.56 3.0
SQD  H262     C26    H261         109.46 3.0
SQD  H262     C26     C27         109.47 3.0
SQD  H261     C26     C27         109.43 3.0
SQD  H262     C26     C25         109.50 3.0
SQD  H261     C26     C25         109.47 3.0
SQD   C27     C26     C25         109.50 3.0
SQD  H272     C27    H271         109.48 3.0
SQD  H272     C27     C28         109.45 3.0
SQD  H271     C27     C28         109.48 3.0
SQD  H272     C27     C26         109.48 3.0
SQD  H271     C27     C26         109.45 3.0
SQD   C28     C27     C26         109.49 3.0
SQD  H282     C28    H281         109.48 3.0
SQD  H282     C28     C29         109.47 3.0
SQD  H281     C28     C29         109.47 3.0
SQD  H282     C28     C27         109.47 3.0
SQD  H281     C28     C27         109.42 3.0
SQD   C29     C28     C27         109.52 3.0
SQD  H292     C29    H291         109.47 3.0
SQD  H292     C29     C30         109.51 3.0
SQD  H291     C29     C30         109.40 3.0
SQD  H292     C29     C28         109.48 3.0
SQD  H291     C29     C28         109.47 3.0
SQD   C30     C29     C28         109.50 3.0
SQD  H302     C30    H301         109.47 3.0
SQD  H302     C30     C31         109.49 3.0
SQD  H301     C30     C31         109.43 3.0
SQD  H302     C30     C29         109.45 3.0
SQD  H301     C30     C29         109.42 3.0
SQD   C31     C30     C29         109.56 3.0
SQD  H312     C31    H311         109.45 3.0
SQD  H312     C31     C32         109.53 3.0
SQD  H311     C31     C32         109.48 3.0
SQD  H312     C31     C30         109.53 3.0
SQD  H311     C31     C30         109.45 3.0
SQD   C32     C31     C30         109.39 3.0
SQD  H322     C32    H321         109.47 3.0
SQD  H322     C32     C33         109.44 3.0
SQD  H321     C32     C33         109.47 3.0
SQD  H322     C32     C31         109.41 3.0
SQD  H321     C32     C31         109.46 3.0
SQD   C33     C32     C31         109.59 3.0
SQD  H332     C33    H331         109.46 3.0
SQD  H332     C33     C34         109.52 3.0
SQD  H331     C33     C34         109.51 3.0
SQD  H332     C33     C32         109.51 3.0
SQD  H331     C33     C32         109.43 3.0
SQD   C34     C33     C32         109.40 3.0
SQD  H342     C34    H341         109.46 3.0
SQD  H342     C34     C35         109.50 3.0
SQD  H341     C34     C35         109.41 3.0
SQD  H342     C34     C33         109.39 3.0
SQD  H341     C34     C33         109.47 3.0
SQD   C35     C34     C33         109.60 3.0
SQD  H352     C35    H351         109.47 3.0
SQD  H352     C35     C36         109.49 3.0
SQD  H351     C35     C36         109.45 3.0
SQD  H352     C35     C34         109.51 3.0
SQD  H351     C35     C34         109.48 3.0
SQD   C36     C35     C34         109.43 3.0
SQD  H362     C36    H361         109.43 3.0
SQD  H362     C36     C37         109.46 3.0
SQD  H361     C36     C37         109.49 3.0
SQD  H362     C36     C35         109.48 3.0
SQD  H361     C36     C35         109.48 3.0
SQD   C37     C36     C35         109.48 3.0
SQD  H372     C37    H371         109.47 3.0
SQD  H372     C37     C38         109.50 3.0
SQD  H371     C37     C38         109.45 3.0
SQD  H372     C37     C36         109.47 3.0
SQD  H371     C37     C36         109.48 3.0
SQD   C38     C37     C36         109.46 3.0
SQD  H383     C38    H382         109.47 3.0
SQD  H383     C38    H381         109.46 3.0
SQD  H382     C38    H381         109.46 3.0
SQD  H383     C38     C37         109.47 3.0
SQD  H382     C38     C37         109.51 3.0
SQD  H381     C38     C37         109.46 3.0
SQD   H1      C1      O5          108.83 3.0
SQD   H1      C1      C2          108.83 3.0
SQD   O5      C1      C2          112.10 3.0
SQD   H1      C1      O6          109.20 3.0
SQD   O5      C1      O6          108.95 3.0
SQD   C2      C1      O6          108.89 3.0
SQD   H2      C2      C3          108.93 3.0
SQD   H2      C2      O2          109.29 3.0
SQD   C3      C2      O2          108.78 3.0
SQD   H2      C2      C1          108.93 3.0
SQD   C3      C2      C1          112.06 3.0
SQD   O2      C2      C1          108.82 3.0
SQD   HO2     O2      C2          109.48 3.0
SQD   H3      C3      C4          108.91 3.0
SQD   H3      C3      O3          109.26 3.0
SQD   C4      C3      O3          108.86 3.0
SQD   H3      C3      C2          108.94 3.0
SQD   C4      C3      C2          112.03 3.0
SQD   O3      C3      C2          108.81 3.0
SQD   HO3     O3      C3          109.53 3.0
SQD   H4      C4      C5          108.87 3.0
SQD   H4      C4      O4          109.30 3.0
SQD   C5      C4      O4          108.86 3.0
SQD   H4      C4      C3          108.90 3.0
SQD   C5      C4      C3          112.06 3.0
SQD   O4      C4      C3          108.82 3.0
SQD   HO4     O4      C4          109.51 3.0
SQD   H5      C5      O5          108.81 3.0
SQD   H5      C5      C6          109.14 3.0
SQD   O5      C5      C6          108.99 3.0
SQD   H5      C5      C4          108.84 3.0
SQD   O5      C5      C4          112.11 3.0
SQD   C6      C5      C4          108.91 3.0
SQD   H62     C6      H61         109.49 3.0
SQD   H62     C6      S           109.46 3.0
SQD   H61     C6      S           109.49 3.0
SQD   H62     C6      C5          109.48 3.0
SQD   H61     C6      C5          109.49 3.0
SQD   S       C6      C5          109.43 3.0
SQD   C5      O5      C1          112.16 3.0
SQD   O9      S       O8          111.28 3.0
SQD   O9      S       O7          101.19 3.0
SQD   O8      S       O7          111.30 3.0
SQD   O9      S       C6          111.28 3.0
SQD   O8      S       C6          110.20 3.0
SQD   O7      S       C6          111.32 3.0
#
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
SQD   Var_01   O7      S       C6      C5         -164.52  30.0 3
SQD   Var_02  H441     C44     O6      C1           94.98  30.0 3
SQD   Var_03   O49     C7      O47     C45         -63.70  30.0 3
SQD   Var_04   O10     C23     O48     C46         -77.78  30.0 3
SQD   Var_05   C9      C8      C7      O47         -36.46  30.0 3
SQD   Var_06   C10     C9      C8      C7          -89.29  30.0 3
SQD   Var_07   C11     C10     C9      C8          154.71  30.0 3
SQD   Var_08   C12     C11     C10     C9         -127.18  30.0 3
SQD   Var_09   C13     C12     C11     C10         138.80  30.0 3
SQD   Var_10   C14     C13     C12     C11        -136.40  30.0 3
SQD   Var_11   C15     C14     C13     C12         164.88  30.0 3
SQD   Var_12   C16     C15     C14     C13        -152.10  30.0 3
SQD   Var_13   C17     C16     C15     C14         150.82  30.0 3
SQD   Var_14   C18     C17     C16     C15        -159.62  30.0 3
SQD   Var_15   C19     C18     C17     C16         141.81  30.0 3
SQD   Var_16   C20     C19     C18     C17         150.24  30.0 3
SQD   Var_17   C21     C20     C19     C18         163.80  30.0 3
SQD   Var_18   C22     C21     C20     C19         153.88  30.0 3
SQD   Var_19   C25     C24     C23     O48        -164.34  30.0 3
SQD   Var_20   C26     C25     C24     C23         156.09  30.0 3
SQD   Var_21   C27     C26     C25     C24        -158.04  30.0 3
SQD   Var_22   C28     C27     C26     C25         122.50  30.0 3
SQD   Var_23   C29     C28     C27     C26         151.42  30.0 3
SQD   Var_24   C30     C29     C28     C27         140.23  30.0 3
SQD   Var_25   C31     C30     C29     C28          66.72  30.0 3
SQD   Var_26   C32     C31     C30     C29         150.75  30.0 3
SQD   Var_27   C33     C32     C31     C30          99.63  30.0 3
SQD   Var_28   C34     C33     C32     C31         115.89  30.0 3
SQD   Var_29   C35     C34     C33     C32         153.68  30.0 3
SQD   Var_30   C36     C35     C34     C33         128.03  30.0 3
SQD   Var_31   C37     C36     C35     C34         172.00  30.0 3
SQD   Var_32   C38     C37     C36     C35        -179.55  30.0 3
SQD   Var_33  H221     C22     C21     C20          42.21  30.0 3
SQD   Var_34  H461     C46     O48     C23        -113.35  30.0 1
SQD   Var_35  H381     C38     C37     C36         -46.57  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
SQD plan-1    O47 0.020
SQD plan-1    C7  0.020
SQD plan-1    O49 0.020
SQD plan-1    C8  0.020
SQD plan-2    O48 0.020
SQD plan-2    C23 0.020
SQD plan-2    O10 0.020
SQD plan-2    C24 0.020
#
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
SQD chir_01   C45     C44     C46     O47   negativ
SQD chir_02   C1      O6      O5      C2    positiv
SQD chir_03   C2      O2      C1      C3    negativ
SQD chir_04   C3      O3      C2      C4    positiv
SQD chir_05   C4      O4      C5      C3    positiv
SQD chir_06   C5      O5      C4      C6    negativ
#
