# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 20:56:04 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=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
 QO9  QO9  1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione  ligand  81  38  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QO9
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
 QO9  C1    C   CR6   0   0.565  -1.6113  -4.5985   1.3188
 QO9  N1    N   NR16  0  -0.736  -1.0360  -3.6507   2.1498
 QO9  O1    O   O     0  -0.442  -1.9414  -5.6835   1.7546
 QO9  S1    S   S     0   1.427  -0.1622   4.0968   0.6232
 QO9  C2    C   CR6   0  -0.179  -1.7658  -4.1705  -0.0586
 QO9  N2    N   NR6   0  -0.594  -0.7852  -2.0515   0.5058
 QO9  O2    O   O     0  -0.485  -0.1475  -1.6433   2.6652
 QO9  C3    C   CR16  0   0.053  -1.3431  -2.9405  -0.3867
 QO9  O3    O   O2    0  -0.460   0.9797  -0.5427   0.2697
 QO9  C4    C   CR6   0   0.768  -0.6183  -2.3910   1.8294
 QO9  O4    O   O     0  -0.584  -0.3607   2.6624  -0.1253
 QO9  C5    C   CH3   0  -0.706  -2.3748  -5.1128  -1.0433
 QO9  O5    O   O2    0  -0.600  -2.1962   0.8015  -0.1481
 QO9  C6    C   CH1   0   0.226  -0.3775  -0.7497   0.0306
 QO9  C7    C   CH1   0   0.016   1.2036   0.8215   0.0018
 QO9  O7    O   OS    0  -0.648   0.9711   4.7630   0.0061
 QO9  C8    C   CR5   0   0.147   0.0015   1.5473   0.6582
 QO9  O8    O   OS    0  -0.634  -1.4239   4.8085   0.5648
 QO9  C9    C   CH1   0   0.006  -1.1220   0.4556   0.6406
 QO9  C10   C   CH2   0  -0.180   2.5847   1.2433   0.4550
 QO9  C11   C   CR5   0   0.403   0.2753   2.0616   2.0572
 QO9  C12   C   CR15  0  -0.611   0.1929   3.4068   2.1483
 QO9  C13   C   CT    0  -0.313  -4.7396   1.7386  -0.9930
 QO9  C14   C   CH3   0  -1.009  -4.3996  -0.6508   1.0105
 QO9  C15   C   CH3   0  -1.026  -3.6805   2.1993   1.9220
 QO9  C16   C   CH3   0  -0.669  -6.1716   2.0311  -0.5312
 QO9  C17   C   CH3   0  -0.662  -4.7784   0.7240  -2.1404
 QO9  C18   C   CH3   0  -0.657  -4.0941   3.0397  -1.4802
 QO9  C19   C   CT    0  -0.305   5.6150  -1.0625  -1.3111
 QO9  C20   C   CH3   0  -1.008   5.8140   0.3668   1.4605
 QO9  C21   C   CH3   0  -0.995   3.8200  -1.9240   1.0889
 QO9  C22   C   CH3   0  -0.669   6.7539  -1.9976  -0.8876
 QO9  C23   C   CH3   0  -0.658   6.2097   0.1392  -2.0525
 QO9  C24   C   CH3   0  -0.662   4.6678  -1.8195  -2.2476
 QO9  SI1   SI  SI    0   1.185  -3.7614   1.0289   0.4579
 QO9  SI2   SI  SI    0   1.186   4.6762  -0.4889   0.2299
 QO9  HN1   H   HNR6  0   0.432  -0.9165  -3.9098   3.1224
 QO9  H3    H   HCR6  0   0.324  -1.4231  -2.5767  -1.4017
 QO9  H5    H   HCH3  0   0.251  -1.7833  -6.0241  -1.1372
 QO9  H5A   H   HCH3  0   0.251  -3.3791  -5.4077  -0.7372
 QO9  H5B   H   HCH3  0   0.250  -2.4446  -4.6544  -2.0280
 QO9  H6    H   HCH1  0   0.280  -0.5868  -0.7387  -1.0466
 QO9  H7    H   HCH1  0   0.269   1.1231   1.0086  -1.0797
 QO9  H9    H   HCH1  0   0.264  -1.4184   0.2351   1.6718
 QO9  H10   H   HCH2  0   0.214   2.7115   1.0201   1.5200
 QO9  H10A  H   HCH2  0   0.236   2.6538   2.3321   0.3475
 QO9  H14   H   HCH3  0   0.248  -4.3264  -1.3974   0.2180
 QO9  H14A  H   HCH3  0   0.243  -3.8327  -1.0215   1.8677
 QO9  H14B  H   HCH3  0   0.254  -5.4444  -0.6002   1.3226
 QO9  H15   H   HCH3  0   0.253  -4.6785   2.3934   2.3199
 QO9  H15A  H   HCH3  0   0.246  -3.0899   1.7843   2.7419
 QO9  H15B  H   HCH3  0   0.258  -3.2379   3.1566   1.6462
 QO9  H16   H   HCH3  0   0.229  -6.2037   2.7698   0.2728
 QO9  H16A  H   HCH3  0   0.230  -6.7611   2.4322  -1.3619
 QO9  H16B  H   HCH3  0   0.227  -6.6853   1.1344  -0.1769
 QO9  H17   H   HCH3  0   0.225  -5.2713  -0.2054  -1.8470
 QO9  H17A  H   HCH3  0   0.225  -5.3364   1.1316  -2.9896
 QO9  H17B  H   HCH3  0   0.229  -3.7798   0.4676  -2.4988
 QO9  H18   H   HCH3  0   0.230  -3.0709   2.8874  -1.8265
 QO9  H18A  H   HCH3  0   0.220  -4.6702   3.4514  -2.3153
 QO9  H18B  H   HCH3  0   0.226  -4.0598   3.8010  -0.6982
 QO9  H20   H   HCH3  0   0.245   6.4134   1.1490   0.9918
 QO9  H20A  H   HCH3  0   0.244   5.2432   0.8293   2.2690
 QO9  H20B  H   HCH3  0   0.245   6.5007  -0.3446   1.9238
 QO9  H21   H   HCH3  0   0.238   4.5598  -2.6571   1.4175
 QO9  H21A  H   HCH3  0   0.242   3.2727  -1.5981   1.9751
 QO9  H21B  H   HCH3  0   0.248   3.1086  -2.4292   0.4359
 QO9  H22   H   HCH3  0   0.225   6.3939  -2.8729  -0.3412
 QO9  H22A  H   HCH3  0   0.227   7.2869  -2.3674  -1.7699
 QO9  H22B  H   HCH3  0   0.227   7.4874  -1.4933  -0.2542
 QO9  H23   H   HCH3  0   0.222   6.8894   0.7169  -1.4217
 QO9  H23A  H   HCH3  0   0.221   6.7838  -0.1998  -2.9212
 QO9  H23B  H   HCH3  0   0.226   5.4383   0.8191  -2.4175
 QO9  H24   H   HCH3  0   0.227   3.8043  -1.2180  -2.5386
 QO9  H24A  H   HCH3  0   0.222   5.1917  -2.1071  -3.1649
 QO9  H24B  H   HCH3  0   0.224   4.2905  -2.7367  -1.7906
 QO9  N3    N   NH2   0  -0.849   0.5803   1.1983   3.0213
 QO9  HN3   H   HNH2  0   0.433   0.5025   0.1984   2.8856
 QO9  H42   H   HNH2  0   0.413   0.7220   1.5224   3.9632
 QO9  H12   H   HCR5  0   0.323   0.3490   4.0356   3.0115
 QO9  O6    O   O2    0  -0.606   3.5580   0.6308  -0.3450

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
 QO9  C1   O1    double  1.215  0.020  1.215
 QO9  N1   C1    single  1.386  0.020  1.386
 QO9  N1   HN1   single  0.860  0.020  1.020
 QO9  S1   O7    double  1.452  0.020  1.452
 QO9  S1   O4    single  1.630  0.020  1.630
 QO9  C2   C1    single  1.451  0.020  1.451
 QO9  C2   C5    single  1.493  0.020  1.493
 QO9  N2   C3    single  1.378  0.020  1.378
 QO9  N2   C4    single  1.377  0.020  1.377
 QO9  O2   C4    double  1.216  0.020  1.216
 QO9  C3   C2    double  1.341  0.020  1.341
 QO9  C3   H3    single  0.930  0.020  1.080
 QO9  C4   N1    single  1.365  0.020  1.365
 QO9  C5   H5    single  0.970  0.020  1.090
 QO9  C5   H5A   single  0.970  0.020  1.090
 QO9  C5   H5B   single  0.970  0.020  1.090
 QO9  O5   C9    single  1.377  0.020  1.377
 QO9  C6   N2    single  1.445  0.020  1.445
 QO9  C6   O3    single  1.394  0.020  1.394
 QO9  C6   H6    single  0.970  0.020  1.090
 QO9  C7   O3    single  1.408  0.020  1.408
 QO9  C7   H7    single  0.970  0.020  1.090
 QO9  C8   O4    single  1.410  0.020  1.410
 QO9  C8   C7    single  1.550  0.020  1.550
 QO9  C8   C9    single  1.567  0.020  1.567
 QO9  O8   S1    double  1.450  0.020  1.450
 QO9  C9   C6    single  1.542  0.020  1.542
 QO9  C9   H9    single  0.970  0.020  1.090
 QO9  C10  O6    single  1.401  0.020  1.401
 QO9  C10  C7    single  1.514  0.020  1.514
 QO9  C10  H10   single  0.970  0.020  1.090
 QO9  C10  H10A  single  0.970  0.020  1.090
 QO9  C11  C8    single  1.515  0.020  1.515
 QO9  C12  S1    single  1.711  0.020  1.711
 QO9  C12  C11   double  1.351  0.020  1.351
 QO9  C13  SI1   single  1.888  0.020  1.888
 QO9  C13  C18   single  1.532  0.020  1.532
 QO9  C14  H14   single  0.970  0.020  1.090
 QO9  C14  H14A  single  0.970  0.020  1.090
 QO9  C14  H14B  single  0.970  0.020  1.090
 QO9  C15  SI1   single  1.876  0.020  1.876
 QO9  C15  H15   single  0.970  0.020  1.090
 QO9  C15  H15A  single  0.970  0.020  1.090
 QO9  C15  H15B  single  0.970  0.020  1.090
 QO9  C16  C13   single  1.533  0.020  1.533
 QO9  C16  H16   single  0.970  0.020  1.090
 QO9  C16  H16A  single  0.970  0.020  1.090
 QO9  C16  H16B  single  0.970  0.020  1.090
 QO9  C17  C13   single  1.532  0.020  1.532
 QO9  C17  H17   single  0.970  0.020  1.090
 QO9  C17  H17A  single  0.970  0.020  1.090
 QO9  C17  H17B  single  0.970  0.020  1.090
 QO9  C18  H18   single  0.970  0.020  1.090
 QO9  C18  H18A  single  0.970  0.020  1.090
 QO9  C18  H18B  single  0.970  0.020  1.090
 QO9  C19  SI2   single  1.893  0.020  1.893
 QO9  C19  C22   single  1.533  0.020  1.533
 QO9  C19  C23   single  1.532  0.020  1.532
 QO9  C20  SI2   single  1.882  0.020  1.882
 QO9  C20  H20   single  0.970  0.020  1.090
 QO9  C20  H20A  single  0.970  0.020  1.090
 QO9  C20  H20B  single  0.970  0.020  1.090
 QO9  C21  H21   single  0.970  0.020  1.090
 QO9  C21  H21A  single  0.970  0.020  1.090
 QO9  C21  H21B  single  0.970  0.020  1.090
 QO9  C22  H22   single  0.970  0.020  1.090
 QO9  C22  H22A  single  0.970  0.020  1.090
 QO9  C22  H22B  single  0.970  0.020  1.090
 QO9  C23  H23   single  0.970  0.020  1.090
 QO9  C23  H23A  single  0.970  0.020  1.090
 QO9  C23  H23B  single  0.970  0.020  1.090
 QO9  C24  C19   single  1.532  0.020  1.532
 QO9  C24  H24   single  0.970  0.020  1.090
 QO9  C24  H24A  single  0.970  0.020  1.090
 QO9  C24  H24B  single  0.970  0.020  1.090
 QO9  SI1  O5    single  1.694  0.020  1.694
 QO9  SI1  C14   single  1.880  0.020  1.880
 QO9  SI2  O6    single  1.684  0.020  1.684
 QO9  SI2  C21   single  1.879  0.020  1.879
 QO9  C11  N3    single  1.330  0.020  1.330
 QO9  N3   HN3   single  0.860  0.020  1.020
 QO9  N3   H42   single  0.860  0.020  1.020
 QO9  C12  H12   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
 QO9  C2    C1   O1    125.11  3.000
 QO9  C2    C1   N1    114.33  3.000
 QO9  O1    C1   N1    120.57  3.000
 QO9  HN1   N1   C4    115.15  3.000
 QO9  C4    N1   C1    128.12  3.000
 QO9  HN1   N1   C1    116.72  3.000
 QO9  C12   S1   O8    114.48  3.000
 QO9  C12   S1   O7    113.69  3.000
 QO9  O8    S1   O7    115.90  3.000
 QO9  C12   S1   O4     94.57  3.000
 QO9  O8    S1   O4    107.91  3.000
 QO9  O7    S1   O4    107.67  3.000
 QO9  C5    C2   C3    123.10  3.000
 QO9  C3    C2   C1    117.98  3.000
 QO9  C5    C2   C1    118.92  3.000
 QO9  C6    N2   C4    120.29  3.000
 QO9  C6    N2   C3    118.86  3.000
 QO9  C4    N2   C3    120.85  3.000
 QO9  H3    C3   N2    114.90  3.000
 QO9  H3    C3   C2    120.99  3.000
 QO9  N2    C3   C2    124.12  3.000
 QO9  C7    O3   C6    105.43  3.000
 QO9  O2    C4   N2    123.78  3.000
 QO9  O2    C4   N1    121.62  3.000
 QO9  N2    C4   N1    114.59  3.000
 QO9  C8    O4   S1    114.17  3.000
 QO9  H5B   C5   H5A   107.99  3.000
 QO9  H5B   C5   H5    107.99  3.000
 QO9  H5A   C5   H5    107.32  3.000
 QO9  H5B   C5   C2    110.92  3.000
 QO9  H5A   C5   C2    111.18  3.000
 QO9  H5    C5   C2    111.29  3.000
 QO9  SI1   O5   C9    123.35  3.000
 QO9  H6    C6   C9    106.76  3.000
 QO9  C9    C6   O3    106.63  3.000
 QO9  H6    C6   O3    110.65  3.000
 QO9  C9    C6   N2    115.97  3.000
 QO9  H6    C6   N2    106.15  3.000
 QO9  O3    C6   N2    110.63  3.000
 QO9  H7    C7   C10   108.28  3.000
 QO9  C10   C7   C8    116.76  3.000
 QO9  H7    C7   C8    106.25  3.000
 QO9  C10   C7   O3    110.98  3.000
 QO9  C8    C7   O3    104.46  3.000
 QO9  H7    C7   O3    109.88  3.000
 QO9  C11   C8   C9    112.11  3.000
 QO9  C11   C8   C7    114.19  3.000
 QO9  C9    C8   C7    103.01  3.000
 QO9  C11   C8   O4    106.91  3.000
 QO9  C9    C8   O4    111.14  3.000
 QO9  C7    C8   O4    109.52  3.000
 QO9  H9    C9   C8    108.89  3.000
 QO9  H9    C9   C6    110.22  3.000
 QO9  C8    C9   C6    101.71  3.000
 QO9  H9    C9   O5    112.25  3.000
 QO9  C6    C9   O5    110.26  3.000
 QO9  C8    C9   O5    113.01  3.000
 QO9  H10A  C10  H10   106.88  3.000
 QO9  H10A  C10  C7    107.75  3.000
 QO9  H10   C10  C7    109.87  3.000
 QO9  H10A  C10  O6    109.54  3.000
 QO9  H10   C10  O6    112.69  3.000
 QO9  C7    C10  O6    109.94  3.000
 QO9  N3    C11  C12   127.71  3.000
 QO9  N3    C11  C8    119.37  3.000
 QO9  C12   C11  C8    112.91  3.000
 QO9  H12   C12  C11   128.70  3.000
 QO9  H12   C12  S1    120.53  3.000
 QO9  C11   C12  S1    110.74  3.000
 QO9  SI1   C13  C18   110.20  3.000
 QO9  C18   C13  C17   109.57  3.000
 QO9  SI1   C13  C17   109.86  3.000
 QO9  C17   C13  C16   109.17  3.000
 QO9  C18   C13  C16   109.11  3.000
 QO9  SI1   C13  C16   108.91  3.000
 QO9  H14B  C14  H14A  106.74  3.000
 QO9  H14B  C14  H14   107.67  3.000
 QO9  H14A  C14  H14   107.63  3.000
 QO9  H14B  C14  SI1   111.56  3.000
 QO9  H14A  C14  SI1   110.95  3.000
 QO9  H14   C14  SI1   112.03  3.000
 QO9  H15B  C15  H15A  107.70  3.000
 QO9  H15B  C15  H15   107.89  3.000
 QO9  H15A  C15  H15   106.75  3.000
 QO9  H15B  C15  SI1   111.59  3.000
 QO9  H15A  C15  SI1   111.84  3.000
 QO9  H15   C15  SI1   110.85  3.000
 QO9  H16B  C16  H16A  107.07  3.000
 QO9  H16B  C16  H16   107.61  3.000
 QO9  H16A  C16  H16   107.15  3.000
 QO9  H16B  C16  C13   112.36  3.000
 QO9  H16A  C16  C13   110.15  3.000
 QO9  H16   C16  C13   112.23  3.000
 QO9  H17B  C17  H17A  107.40  3.000
 QO9  H17B  C17  H17   107.53  3.000
 QO9  H17A  C17  H17   107.17  3.000
 QO9  H17B  C17  C13   112.22  3.000
 QO9  H17A  C17  C13   110.32  3.000
 QO9  H17   C17  C13   111.95  3.000
 QO9  H18B  C18  H18A  107.49  3.000
 QO9  H18B  C18  H18   107.17  3.000
 QO9  H18A  C18  H18   107.69  3.000
 QO9  H18B  C18  C13   112.19  3.000
 QO9  H18A  C18  C13   109.89  3.000
 QO9  H18   C18  C13   112.19  3.000
 QO9  SI2   C19  C24   109.91  3.000
 QO9  C24   C19  C23   109.37  3.000
 QO9  SI2   C19  C23   110.41  3.000
 QO9  C24   C19  C22   109.07  3.000
 QO9  C23   C19  C22   108.89  3.000
 QO9  SI2   C19  C22   109.16  3.000
 QO9  H20B  C20  H20A  106.88  3.000
 QO9  H20B  C20  H20   107.69  3.000
 QO9  H20A  C20  H20   107.54  3.000
 QO9  H20B  C20  SI2   111.19  3.000
 QO9  H20A  C20  SI2   111.13  3.000
 QO9  H20   C20  SI2   112.16  3.000
 QO9  H21B  C21  H21A  107.31  3.000
 QO9  H21B  C21  H21   108.14  3.000
 QO9  H21A  C21  H21   107.21  3.000
 QO9  H21B  C21  SI2   112.19  3.000
 QO9  H21A  C21  SI2   111.82  3.000
 QO9  H21   C21  SI2   109.97  3.000
 QO9  H22B  C22  H22A  107.23  3.000
 QO9  H22B  C22  H22   107.52  3.000
 QO9  H22A  C22  H22   107.01  3.000
 QO9  H22B  C22  C19   112.17  3.000
 QO9  H22A  C22  C19   110.18  3.000
 QO9  H22   C22  C19   112.45  3.000
 QO9  H23B  C23  H23A  107.35  3.000
 QO9  H23B  C23  H23   107.67  3.000
 QO9  H23A  C23  H23   107.19  3.000
 QO9  H23B  C23  C19   112.10  3.000
 QO9  H23A  C23  C19   110.15  3.000
 QO9  H23   C23  C19   112.14  3.000
 QO9  H24B  C24  H24A  107.18  3.000
 QO9  H24B  C24  H24   107.52  3.000
 QO9  H24A  C24  H24   107.45  3.000
 QO9  H24B  C24  C19   111.89  3.000
 QO9  H24A  C24  C19   110.25  3.000
 QO9  H24   C24  C19   112.31  3.000
 QO9  C15   SI1  C14   110.04  3.000
 QO9  C14   SI1  C13   112.69  3.000
 QO9  C15   SI1  C13   112.80  3.000
 QO9  C14   SI1  O5    107.39  3.000
 QO9  C15   SI1  O5    108.85  3.000
 QO9  C13   SI1  O5    104.73  3.000
 QO9  C21   SI2  C20   108.90  3.000
 QO9  C21   SI2  C19   111.51  3.000
 QO9  C20   SI2  C19   111.72  3.000
 QO9  C21   SI2  O6    111.19  3.000
 QO9  C20   SI2  O6    108.81  3.000
 QO9  C19   SI2  O6    104.64  3.000
 QO9  H42   N3   HN3   117.03  3.000
 QO9  H42   N3   C11   120.13  3.000
 QO9  HN3   N3   C11   121.78  3.000
 QO9  SI2   O6   C10   123.86  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
 QO9  CONST_01  N2   C4   N1   C1      0.00   0.0  0
 QO9  CONST_02  C3   N2   C4   N1      0.00   0.0  0
 QO9  CONST_03  C6   N2   C4   N1    180.00   0.0  0
 QO9  CONST_04  C4   N1   C1   C2      0.00   0.0  0
 QO9  CONST_05  O2   C4   N1   C1    180.00   0.0  0
 QO9  CONST_06  C4   N1   C1   O1    180.00   0.0  0
 QO9  CONST_07  C3   N2   C4   O2    180.00   0.0  0
 QO9  CONST_08  C6   N2   C4   O2      0.00   0.0  0
 QO9  CONST_09  HN1  N1   C1   C2    180.00   0.0  0
 QO9  Var_01    C8   C11  C12  S1     -1.36  30.0  1
 QO9  Var_02    C11  C12  S1   O4      5.42  30.0  1
 QO9  Var_03    C12  S1   O4   C8     -8.27  30.0  1
 QO9  Var_04    H5   C5   C2   C1    -60.79  30.0  3
 QO9  Var_05    HN3  N3   C11  C8     -9.21  30.0  2
 QO9  Var_06    C13  SI1  O5   C9    171.49  30.0  2
 QO9  Var_07    C18  C13  SI1  O5    -58.30  30.0  3
 QO9  Var_08    C22  C19  SI2  O6    174.88  30.0  3
 QO9  Var_09    C19  SI2  O6   C10   175.42  30.0  2
 QO9  Var_10    H15  C15  SI1  O5    178.25  30.0  3
 QO9  Var_11    H14  C14  SI1  O5    -53.53  30.0  3
 QO9  Var_12    H20  C20  SI2  O6    -64.29  30.0  3
 QO9  Var_13    H21  C21  SI2  O6    177.70  30.0  3
 QO9  Var_14    H18  C18  C13  C16  -179.72  30.0  3
 QO9  Var_15    H17  C17  C13  C16   -58.11  30.0  3
 QO9  Var_16    H16  C16  C13  C17  -178.62  30.0  3
 QO9  Var_17    H23  C23  C19  C22   -61.28  30.0  3
 QO9  Var_18    H24  C24  C19  C22   176.83  30.0  3
 QO9  Var_19    H22  C22  C19  C23   179.35  30.0  3
 QO9  Var_20    H10  C10  O6   SI2     7.69  30.0  1

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
 QO9  chir_01  C6  N2  O3  C9   positiv
 QO9  chir_02  C7  O3  C8  C10  negativ
 QO9  chir_03  C8  C7  C9  C11  negativ
 QO9  chir_04  C9  O5  C8  C6   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
 QO9  plan-1  C1   0.020
 QO9  plan-1  N1   0.020
 QO9  plan-1  O1   0.020
 QO9  plan-1  C2   0.020
 QO9  plan-1  N2   0.020
 QO9  plan-1  O2   0.020
 QO9  plan-1  C3   0.020
 QO9  plan-1  C4   0.020
 QO9  plan-1  C5   0.020
 QO9  plan-1  C6   0.020
 QO9  plan-1  HN1  0.020
 QO9  plan-1  H3   0.020

