# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 13:47:04 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: 2-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-5-iodoisoquinolin-2-ium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc6c(I)cccc6c5)[C@@H](O)[C@H]3O
#
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
 1QD  1QD  "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"  ligand  74  46  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QD
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
 1QD  O10   O  OH1   0  -0.703  -36.6567  30.0057   6.8853
 1QD  C13   C  CH1   0   0.001  -34.4671  30.2486  10.2041
 1QD  C15   C  CH1   0  -0.052  -32.8871  29.7737  11.9043
 1QD  C16   C  CH1   0   0.109  -32.9752  31.2885  11.6672
 1QD  C19   C  CR15  0   0.100  -34.7620  32.4067  13.1077
 1QD  C01   C  CH1   0   0.226  -31.3870  32.6966   7.6977
 1QD  C02   C  CH1   0  -0.119  -31.5542  31.1962   7.9463
 1QD  C03   C  CH1   0   0.060  -31.4736  30.6780   6.5066
 1QD  C04   C  CH1   0  -0.092  -32.2515  31.7634   5.7676
 1QD  C05   C  CH2   0  -0.176  -33.7210  31.4096   5.6567
 1QD  C12   C  CH2   0  -0.242  -35.9152  30.5004   9.8665
 1QD  C14   C  CH1   0  -0.034  -34.2581  29.3139  11.3921
 1QD  C21   C  CR56  0  -0.048  -33.5804  33.0786  14.7252
 1QD  C22   C  CR56  0   0.574  -32.7046  32.4626  13.8467
 1QD  C24   C  CR16  0   0.047  -30.9696  32.8794  15.1212
 1QD  C26   C  CR6   0   0.337  -33.0087  33.6174  15.8930
 1QD  C37   C  CR16  0   0.073  -33.2207  33.7926   8.8801
 1QD  C38   C  CR66  0  -0.138  -33.7476  34.5015   9.9641
 1QD  C39   C  CR66  0   0.245  -32.8728  34.9361  10.9952
 1QD  C40   C  CR16  0  -0.315  -31.5093  34.5847  10.8709
 1QD  C41   C  CR16  0   0.032  -31.0738  33.8856   9.7955
 1QD  C42   C  CR6   0  -0.214  -33.4316  35.6725  12.0645
 1QD  C43   C  CR16  0  -0.239  -34.7823  35.9087  12.1091
 1QD  C44   C  CR16  0  -0.276  -35.6368  35.4468  11.0892
 1QD  C45   C  CR16  0  -0.191  -35.1328  34.7604  10.0234
 1QD  I46   I  I     0   0.147  -32.2279  36.4539  13.5933
 1QD  N18   N  NR5   0  -0.483  -33.4798  32.0266  12.8111
 1QD  N20   N  N     0  -0.442  -34.8614  33.0363  14.2413
 1QD  N23   N  N     0  -0.454  -31.3876  32.3352  13.9905
 1QD  N25   N  N     0  -0.414  -31.6874  33.4898  16.0595
 1QD  N27   N  NH2   0  -0.809  -33.7249  34.2440  16.8264
 1QD  N36   N  NR6   1  -0.491  -31.9364  33.5084   8.8073
 1QD  O06   O  O2    0  -0.560  -34.4180  32.5717   5.2055
 1QD  O08   O  O2    0  -0.679  -36.4389  32.5612   6.7238
 1QD  O11   O  O2    0  -0.561  -35.9548  31.4346   8.7807
 1QD  O17   O  O2    0  -0.428  -33.8345  31.4693  10.5780
 1QD  O28   O  OH1   0  -0.677  -31.8756  29.2127  11.1015
 1QD  O29   O  OH1   0  -0.652  -34.3472  27.9887  10.9800
 1QD  O30   O  O     0  -0.740  -38.4541  31.5470   7.9770
 1QD  O31   O  OH1   0  -0.607  -36.1676  34.1647   4.8324
 1QD  O32   O  O     0  -0.761  -36.7102  31.6424   4.3263
 1QD  O33   O  O2    0  -0.501  -32.0803  32.9673   6.5345
 1QD  O34   O  OH1   0  -0.564  -30.1556  30.6733   6.0370
 1QD  O35   O  OH1   0  -0.680  -30.5982  30.6983   8.8191
 1QD  P07   P  P     0   1.427  -36.0042  32.6271   5.1581
 1QD  P09   P  P     0   1.477  -37.0401  31.3610   7.6250
 1QD  H1    H  HOH1  0   0.526  -37.3512  29.6277   6.3265
 1QD  H131  H  HCH1  0   0.264  -33.9672  29.8297   9.3208
 1QD  H151  H  HCH1  0   0.287  -32.7316  29.5356  12.9600
 1QD  H161  H  HCH1  0   0.244  -31.9836  31.6959  11.4510
 1QD  H2    H  HCR5  0   0.325  -35.5892  32.2047  12.4463
 1QD  H011  H  HCH1  0   0.320  -30.3311  32.9776   7.6237
 1QD  H021  H  HCH1  0   0.314  -32.5715  31.0220   8.3114
 1QD  H031  H  HCH1  0   0.171  -31.9521  29.6949   6.4076
 1QD  H041  H  HCH1  0   0.302  -31.8386  31.9386   4.7710
 1QD  H3    H  HCH2  0   0.308  -33.8389  30.5908   4.9434
 1QD  H4    H  HCH2  0   0.249  -34.1097  31.0779   6.6220
 1QD  H5    H  HCH2  0   0.237  -36.4594  30.9207  10.7141
 1QD  H6    H  HCH2  0   0.291  -36.3812  29.5482   9.6015
 1QD  H141  H  HCH1  0   0.315  -34.9981  29.5466  12.1714
 1QD  H7    H  HCR6  0   0.270  -29.9037  32.8198  15.3142
 1QD  H8    H  HCR6  0   0.368  -33.8576  33.4666   8.0710
 1QD  H9    H  HCR6  0   0.321  -30.7818  34.8620  11.6192
 1QD  H10   H  HCR6  0   0.356  -30.0389  33.6076   9.6670
 1QD  H11   H  HCR6  0   0.302  -35.2154  36.4607  12.9322
 1QD  H12   H  HCR6  0   0.286  -36.6960  35.6511  11.1612
 1QD  H13   H  HCR6  0   0.297  -35.7750  34.4099   9.2265
 1QD  H14   H  HNH2  0   0.375  -33.2730  34.6310  17.6369
 1QD  H15   H  HNH2  0   0.384  -34.7164  34.3718  16.7245
 1QD  H16   H  HOH1  0   0.453  -31.0658  29.1613  11.6212
 1QD  H17   H  HOH1  0   0.447  -34.4217  27.4237  11.7558
 1QD  H18   H  HOH1  0   0.534  -36.9982  34.3958   4.3916
 1QD  H19   H  HOH1  0   0.478  -29.6277  30.1159   6.6205
 1QD  H20   H  HOH1  0   0.459  -31.0305  30.1449   9.4869

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
 1QD  O34  C03   single    1.399  0.020  1.399
 1QD  C03  C04   single    1.526  0.020  1.526
 1QD  C03  C02   single    1.532  0.020  1.532
 1QD  C04  C05   single    1.515  0.020  1.515
 1QD  C04  O33   single    1.438  0.020  1.438
 1QD  O32  P07   double    1.470  0.020  1.470
 1QD  C05  O06   single    1.428  0.020  1.428
 1QD  O35  C02   single    1.387  0.020  1.387
 1QD  O33  C01   single    1.381  0.020  1.381
 1QD  O06  P07   single    1.588  0.020  1.588
 1QD  O31  P07   single    1.580  0.020  1.580
 1QD  C02  C01   single    1.530  0.020  1.530
 1QD  P07  O08   single    1.626  0.020  1.626
 1QD  C01  N36   single    1.481  0.020  1.481
 1QD  O08  P09   single    1.617  0.020  1.617
 1QD  N36  C37   aromatic  1.317  0.020  1.317
 1QD  N36  C41   aromatic  1.365  0.020  1.365
 1QD  C37  C38   aromatic  1.398  0.020  1.398
 1QD  O30  P09   double    1.469  0.020  1.469
 1QD  P09  O10   single    1.591  0.020  1.591
 1QD  P09  O11   single    1.587  0.020  1.587
 1QD  C41  C40   aromatic  1.355  0.020  1.355
 1QD  C38  C45   aromatic  1.410  0.020  1.410
 1QD  C38  C39   aromatic  1.420  0.020  1.420
 1QD  O11  C12   single    1.433  0.020  1.433
 1QD  C40  C39   aromatic  1.414  0.020  1.414
 1QD  C45  C44   aromatic  1.364  0.020  1.364
 1QD  C39  C42   aromatic  1.413  0.020  1.413
 1QD  C12  C13   single    1.508  0.020  1.508
 1QD  C44  C43   aromatic  1.408  0.020  1.408
 1QD  C13  O17   single    1.425  0.020  1.425
 1QD  C13  C14   single    1.526  0.020  1.526
 1QD  C42  C43   aromatic  1.372  0.020  1.372
 1QD  C42  I46   single    2.097  0.020  2.097
 1QD  O29  C14   single    1.391  0.020  1.391
 1QD  O17  C16   single    1.399  0.020  1.399
 1QD  C14  C15   single    1.534  0.020  1.534
 1QD  C16  C15   single    1.536  0.020  1.536
 1QD  C16  N18   single    1.452  0.020  1.452
 1QD  C15  O28   single    1.408  0.020  1.408
 1QD  N18  C19   aromatic  1.370  0.020  1.370
 1QD  N18  C22   aromatic  1.365  0.020  1.365
 1QD  C19  N20   aromatic  1.301  0.020  1.301
 1QD  C22  N23   aromatic  1.331  0.020  1.331
 1QD  C22  C21   aromatic  1.385  0.020  1.385
 1QD  N23  C24   aromatic  1.323  0.020  1.323
 1QD  N20  C21   aromatic  1.370  0.020  1.370
 1QD  C21  C26   aromatic  1.407  0.020  1.407
 1QD  C24  N25   aromatic  1.330  0.020  1.330
 1QD  C26  N25   aromatic  1.338  0.020  1.338
 1QD  C26  N27   single    1.333  0.020  1.333
 1QD  O10  H1    single    0.850  0.020  0.980
 1QD  C13  H131  single    0.970  0.020  1.090
 1QD  C15  H151  single    0.970  0.020  1.090
 1QD  C16  H161  single    0.970  0.020  1.090
 1QD  C19  H2    single    0.930  0.020  1.080
 1QD  C01  H011  single    0.970  0.020  1.090
 1QD  C02  H021  single    0.970  0.020  1.090
 1QD  C03  H031  single    0.970  0.020  1.090
 1QD  C04  H041  single    0.970  0.020  1.090
 1QD  C05  H3    single    0.970  0.020  1.090
 1QD  C05  H4    single    0.970  0.020  1.090
 1QD  C12  H5    single    0.970  0.020  1.090
 1QD  C12  H6    single    0.970  0.020  1.090
 1QD  C14  H141  single    0.970  0.020  1.090
 1QD  C24  H7    single    0.930  0.020  1.080
 1QD  C37  H8    single    0.930  0.020  1.080
 1QD  C40  H9    single    0.930  0.020  1.080
 1QD  C41  H10   single    0.930  0.020  1.080
 1QD  C43  H11   single    0.930  0.020  1.080
 1QD  C44  H12   single    0.930  0.020  1.080
 1QD  C45  H13   single    0.930  0.020  1.080
 1QD  N27  H14   single    0.860  0.020  1.020
 1QD  N27  H15   single    0.860  0.020  1.020
 1QD  O28  H16   single    0.850  0.020  0.980
 1QD  O29  H17   single    0.850  0.020  0.980
 1QD  O31  H18   single    0.850  0.020  0.980
 1QD  O34  H19   single    0.850  0.020  0.980
 1QD  O35  H20   single    0.850  0.020  0.980

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
 1QD  H1    O10  P09  115.35  3.000
 1QD  H131  C13  O17  109.63  3.000
 1QD  H131  C13  C14  109.28  3.000
 1QD  O17   C13  C14  105.05  3.000
 1QD  H131  C13  C12  108.71  3.000
 1QD  C14   C13  C12  114.08  3.000
 1QD  O17   C13  C12  110.00  3.000
 1QD  H151  C15  O28  111.20  3.000
 1QD  H151  C15  C14  112.59  3.000
 1QD  O28   C15  C14  109.40  3.000
 1QD  H151  C15  C16  111.84  3.000
 1QD  O28   C15  C16  110.25  3.000
 1QD  C14   C15  C16  101.12  3.000
 1QD  H161  C16  O17  110.78  3.000
 1QD  H161  C16  N18  106.35  3.000
 1QD  O17   C16  N18  109.53  3.000
 1QD  H161  C16  C15  110.24  3.000
 1QD  N18   C16  C15  113.56  3.000
 1QD  O17   C16  C15  106.43  3.000
 1QD  H2    C19  N20  124.53  3.000
 1QD  H2    C19  N18  122.23  3.000
 1QD  N20   C19  N18  113.24  3.000
 1QD  H011  C01  O33  112.14  3.000
 1QD  H011  C01  N36  105.53  3.000
 1QD  O33   C01  N36  109.72  3.000
 1QD  H011  C01  C02  111.59  3.000
 1QD  N36   C01  C02  112.05  3.000
 1QD  O33   C01  C02  105.92  3.000
 1QD  H021  C02  O35  111.93  3.000
 1QD  H021  C02  C03  107.97  3.000
 1QD  O35   C02  C03  115.70  3.000
 1QD  H021  C02  C01  108.16  3.000
 1QD  O35   C02  C01  112.26  3.000
 1QD  C03   C02  C01   99.97  3.000
 1QD  H031  C03  O34  112.16  3.000
 1QD  H031  C03  C04  111.78  3.000
 1QD  O34   C03  C04  108.67  3.000
 1QD  H031  C03  C02  111.38  3.000
 1QD  C04   C03  C02  100.82  3.000
 1QD  O34   C03  C02  111.47  3.000
 1QD  H041  C04  O33  107.89  3.000
 1QD  H041  C04  C05  109.69  3.000
 1QD  O33   C04  C05  110.49  3.000
 1QD  H041  C04  C03  111.28  3.000
 1QD  O33   C04  C03  106.05  3.000
 1QD  C05   C04  C03  111.32  3.000
 1QD  H4    C05  H3   108.12  3.000
 1QD  H4    C05  O06  110.65  3.000
 1QD  H3    C05  O06  110.55  3.000
 1QD  H4    C05  C04  110.57  3.000
 1QD  H3    C05  C04  109.12  3.000
 1QD  O06   C05  C04  107.84  3.000
 1QD  H6    C12  H5   108.14  3.000
 1QD  H6    C12  O11  111.87  3.000
 1QD  H5    C12  O11  108.88  3.000
 1QD  H6    C12  C13  108.57  3.000
 1QD  H5    C12  C13  111.67  3.000
 1QD  O11   C12  C13  107.76  3.000
 1QD  H141  C14  O29  111.63  3.000
 1QD  H141  C14  C15  107.54  3.000
 1QD  O29   C14  C15  116.22  3.000
 1QD  H141  C14  C13  109.26  3.000
 1QD  C15   C14  C13  101.46  3.000
 1QD  O29   C14  C13  110.13  3.000
 1QD  N20   C21  C26  133.21  3.000
 1QD  C26   C21  C22  116.08  3.000
 1QD  N20   C21  C22  110.70  3.000
 1QD  N23   C22  N18  127.83  3.000
 1QD  N23   C22  C21  126.85  3.000
 1QD  N18   C22  C21  105.32  3.000
 1QD  H7    C24  N25  115.47  3.000
 1QD  H7    C24  N23  116.10  3.000
 1QD  N25   C24  N23  128.43  3.000
 1QD  N27   C26  N25  119.24  3.000
 1QD  N27   C26  C21  122.87  3.000
 1QD  N25   C26  C21  117.90  3.000
 1QD  H8    C37  N36  117.93  3.000
 1QD  H8    C37  C38  120.76  3.000
 1QD  N36   C37  C38  121.31  3.000
 1QD  C45   C38  C39  121.22  3.000
 1QD  C39   C38  C37  119.06  3.000
 1QD  C45   C38  C37  119.72  3.000
 1QD  C42   C39  C40  125.26  3.000
 1QD  C42   C39  C38  117.72  3.000
 1QD  C40   C39  C38  117.02  3.000
 1QD  H9    C40  C41  117.77  3.000
 1QD  H9    C40  C39  121.68  3.000
 1QD  C41   C40  C39  120.55  3.000
 1QD  H10   C41  N36  116.66  3.000
 1QD  H10   C41  C40  122.40  3.000
 1QD  N36   C41  C40  120.94  3.000
 1QD  I46   C42  C43  118.51  3.000
 1QD  I46   C42  C39  121.25  3.000
 1QD  C43   C42  C39  120.23  3.000
 1QD  H11   C43  C44  118.39  3.000
 1QD  H11   C43  C42  120.45  3.000
 1QD  C44   C43  C42  121.15  3.000
 1QD  H12   C44  C45  120.60  3.000
 1QD  H12   C44  C43  118.96  3.000
 1QD  C45   C44  C43  120.44  3.000
 1QD  H13   C45  C44  121.27  3.000
 1QD  H13   C45  C38  119.52  3.000
 1QD  C44   C45  C38  119.21  3.000
 1QD  C22   N18  C19  106.18  3.000
 1QD  C22   N18  C16  124.25  3.000
 1QD  C19   N18  C16  129.57  3.000
 1QD  C21   N20  C19  104.56  3.000
 1QD  C24   N23  C22  111.45  3.000
 1QD  C26   N25  C24  119.28  3.000
 1QD  H15   N27  H14  118.45  3.000
 1QD  H15   N27  C26  121.26  3.000
 1QD  H14   N27  C26  120.25  3.000
 1QD  C41   N36  C37  121.09  3.000
 1QD  C41   N36  C01  117.36  3.000
 1QD  C37   N36  C01  121.43  3.000
 1QD  P07   O06  C05  121.69  3.000
 1QD  P09   O08  P07  131.77  3.000
 1QD  P09   O11  C12  122.71  3.000
 1QD  C16   O17  C13  111.49  3.000
 1QD  H16   O28  C15  108.51  3.000
 1QD  H17   O29  C14  108.99  3.000
 1QD  H18   O31  P07  114.50  3.000
 1QD  C04   O33  C01  110.18  3.000
 1QD  H19   O34  C03  108.34  3.000
 1QD  H20   O35  C02  109.34  3.000
 1QD  O32   P07  O31  119.05  3.000
 1QD  O31   P07  O08  102.14  3.000
 1QD  O32   P07  O08  112.91  3.000
 1QD  O08   P07  O06  103.71  3.000
 1QD  O31   P07  O06   98.24  3.000
 1QD  O32   P07  O06  118.25  3.000
 1QD  O30   P09  O11  118.54  3.000
 1QD  O11   P09  O08   96.73  3.000
 1QD  O30   P09  O08  113.42  3.000
 1QD  O11   P09  O10  102.32  3.000
 1QD  O30   P09  O10  116.82  3.000
 1QD  O08   P09  O10  106.48  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
 1QD  CONST_01  N23  C22  N18  C19   180.00   0.0  0
 1QD  CONST_02  C21  C22  N18  C19     0.00   0.0  0
 1QD  CONST_03  C22  C21  N20  C19     0.00   0.0  0
 1QD  CONST_04  C26  C21  N20  C19   180.00   0.0  0
 1QD  CONST_05  C24  N23  C22  C21     0.00   0.0  0
 1QD  CONST_06  N18  C19  N20  C21     0.00   0.0  0
 1QD  CONST_07  C24  N25  C26  C21     0.00   0.0  0
 1QD  CONST_08  N20  C19  N18  C22     0.00   0.0  0
 1QD  CONST_09  N25  C24  N23  C22     0.00   0.0  0
 1QD  CONST_10  N25  C26  C21  C22     0.00   0.0  0
 1QD  CONST_11  N18  C22  N23  C24   180.00   0.0  0
 1QD  CONST_12  N18  C22  C21  C26   180.00   0.0  0
 1QD  CONST_13  N23  C22  C21  C26     0.00   0.0  0
 1QD  CONST_14  N23  C24  N25  C26     0.00   0.0  0
 1QD  CONST_15  C40  C41  N36  C37     0.00   0.0  0
 1QD  CONST_16  C44  C45  C38  C37   180.00   0.0  0
 1QD  CONST_17  C40  C39  C38  C37     0.00   0.0  0
 1QD  CONST_18  C42  C39  C38  C37   180.00   0.0  0
 1QD  CONST_19  C41  N36  C37  C38     0.00   0.0  0
 1QD  CONST_20  C43  C44  C45  C38     0.00   0.0  0
 1QD  CONST_21  C41  C40  C39  C38     0.00   0.0  0
 1QD  CONST_22  C43  C42  C39  C38     0.00   0.0  0
 1QD  CONST_23  N36  C37  C38  C39     0.00   0.0  0
 1QD  CONST_24  C44  C45  C38  C39     0.00   0.0  0
 1QD  CONST_25  N36  C41  C40  C39     0.00   0.0  0
 1QD  CONST_26  C44  C43  C42  C39     0.00   0.0  0
 1QD  CONST_27  C45  C38  C39  C40   180.00   0.0  0
 1QD  CONST_28  C43  C42  C39  C40   180.00   0.0  0
 1QD  CONST_29  C42  C39  C40  C41   180.00   0.0  0
 1QD  CONST_30  C45  C38  C39  C42     0.00   0.0  0
 1QD  CONST_31  C45  C44  C43  C42     0.00   0.0  0
 1QD  CONST_32  N36  C37  C38  C45   180.00   0.0  0
 1QD  CONST_33  N20  C21  C22  N18     0.00   0.0  0
 1QD  CONST_34  N23  C22  C21  N20   180.00   0.0  0
 1QD  CONST_35  N25  C26  C21  N20   180.00   0.0  0
 1QD  CONST_36  N20  C19  N18  C16   180.00   0.0  0
 1QD  CONST_37  N23  C22  N18  C16     0.00   0.0  0
 1QD  CONST_38  C21  C22  N18  C16   180.00   0.0  0
 1QD  CONST_39  C38  C37  N36  C01   180.00   0.0  0
 1QD  CONST_40  C40  C41  N36  C01   180.00   0.0  0
 1QD  CONST_41  N27  C26  C21  C22   180.00   0.0  0
 1QD  CONST_42  N27  C26  N25  C24   180.00   0.0  0
 1QD  CONST_43  I46  C42  C39  C38   180.00   0.0  0
 1QD  CONST_44  I46  C42  C39  C40     0.00   0.0  0
 1QD  CONST_45  I46  C42  C43  C44   180.00   0.0  0
 1QD  CONST_46  N27  C26  C21  N20     0.00   0.0  0
 1QD  CONST_47  H2   C19  N18  C16     0.00   0.0  0
 1QD  CONST_48  H8   C37  N36  C01     0.00   0.0  0
 1QD  CONST_49  H10  C41  N36  C01     0.00   0.0  0
 1QD  CONST_50  H2   C19  N20  C21   180.00   0.0  0
 1QD  CONST_51  H2   C19  N18  C22   180.00   0.0  0
 1QD  CONST_52  H7   C24  N23  C22   180.00   0.0  0
 1QD  CONST_53  H7   C24  N25  C26   180.00   0.0  0
 1QD  CONST_54  H10  C41  N36  C37   180.00   0.0  0
 1QD  CONST_55  H13  C45  C38  C37     0.00   0.0  0
 1QD  CONST_56  H12  C44  C45  C38   180.00   0.0  0
 1QD  CONST_57  H9   C40  C39  C38   180.00   0.0  0
 1QD  CONST_58  H8   C37  C38  C39   180.00   0.0  0
 1QD  CONST_59  H13  C45  C38  C39   180.00   0.0  0
 1QD  CONST_60  H10  C41  C40  C39   180.00   0.0  0
 1QD  CONST_61  H11  C43  C42  C39   180.00   0.0  0
 1QD  CONST_62  H8   C37  N36  C41   180.00   0.0  0
 1QD  CONST_63  H9   C40  C39  C42     0.00   0.0  0
 1QD  CONST_64  H12  C44  C43  C42   180.00   0.0  0
 1QD  CONST_65  H13  C45  C44  C43   180.00   0.0  0
 1QD  CONST_66  H8   C37  C38  C45     0.00   0.0  0
 1QD  CONST_67  H11  C43  C44  C45   180.00   0.0  0
 1QD  CONST_68  H9   C40  C41  N36   180.00   0.0  0
 1QD  CONST_69  H14  N27  C26  C21   180.00   0.0  0
 1QD  CONST_70  H15  N27  C26  C21     0.00   0.0  0
 1QD  CONST_71  H14  N27  C26  N25     0.00   0.0  0
 1QD  CONST_72  H15  N27  C26  N25   180.00   0.0  0
 1QD  Var_01    P09  O11  C12  C13   143.85  30.0  2
 1QD  Var_02    P07  O06  C05  C04  -171.79  30.0  3
 1QD  Var_03    P07  O08  P09  O10    21.28  30.0  1
 1QD  Var_04    C12  O11  P09  O10   -66.71  30.0  3
 1QD  Var_05    O32  P07  O06  C05   -59.49  30.0  3
 1QD  Var_06    O31  P07  O06  C05   171.10  30.0  3
 1QD  Var_07    O08  P07  O06  C05    66.39  30.0  3
 1QD  Var_08    O08  P09  O11  C12  -175.25  30.0  1
 1QD  Var_09    O30  P09  O11  C12    63.43  30.0  1
 1QD  Var_10    P09  O08  P07  O06  -103.66  30.0  3
 1QD  Var_11    P07  O08  P09  O11   126.28  30.0  1
 1QD  Var_12    P07  O08  P09  O30  -108.58  30.0  1
 1QD  Var_13    P09  O08  P07  O31   154.60  30.0  3
 1QD  Var_14    P09  O08  P07  O32    25.54  30.0  3
 1QD  Var_15    H3   C05  O06  P07    69.00  30.0  1
 1QD  Var_16    H4   C05  O06  P07   -50.74  30.0  1
 1QD  Var_17    H5   C12  O11  P09   -94.87  30.0  3
 1QD  Var_18    H6   C12  O11  P09    24.59  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
 1QD  chir_01  C13  C12  O17  C14  negativ
 1QD  chir_02  C15  O28  C14  C16  positiv
 1QD  chir_03  C16  O17  N18  C15  negativ
 1QD  chir_04  C01  O33  C02  N36  positiv
 1QD  chir_05  C02  O35  C01  C03  negativ
 1QD  chir_06  C03  O34  C04  C02  positiv
 1QD  chir_07  C04  O33  C03  C05  negativ
 1QD  chir_08  C14  C13  O29  C15  negativ
 1QD  chir_09  P07  O06  O31  O08  both
 1QD  chir_10  P09  O30  O10  O11  both

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
 1QD  plan-1  C26  0.020
 1QD  plan-1  N27  0.020
 1QD  plan-1  H14  0.020
 1QD  plan-1  H15  0.020
 1QD  plan-2  C16  0.020
 1QD  plan-2  C19  0.020
 1QD  plan-2  C21  0.020
 1QD  plan-2  C22  0.020
 1QD  plan-2  C24  0.020
 1QD  plan-2  C26  0.020
 1QD  plan-2  N18  0.020
 1QD  plan-2  N20  0.020
 1QD  plan-2  N23  0.020
 1QD  plan-2  N25  0.020
 1QD  plan-2  N27  0.020
 1QD  plan-2  H2   0.020
 1QD  plan-2  H7   0.020
 1QD  plan-3  C01  0.020
 1QD  plan-3  C37  0.020
 1QD  plan-3  C38  0.020
 1QD  plan-3  C39  0.020
 1QD  plan-3  C40  0.020
 1QD  plan-3  C41  0.020
 1QD  plan-3  C42  0.020
 1QD  plan-3  C43  0.020
 1QD  plan-3  C44  0.020
 1QD  plan-3  C45  0.020
 1QD  plan-3  I46  0.020
 1QD  plan-3  N36  0.020
 1QD  plan-3  H8   0.020
 1QD  plan-3  H9   0.020
 1QD  plan-3  H10  0.020
 1QD  plan-3  H11  0.020
 1QD  plan-3  H12  0.020
 1QD  plan-3  H13  0.020

