# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 00:15:26 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  72  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  OP    -1  -0.782  -35.9307  30.0950   7.3296
 1QD  C13   C  CH1    0   0.000  -34.7276  30.5090  10.3909
 1QD  C15   C  CH1    0  -0.052  -33.1392  29.6853  11.9451
 1QD  C16   C  CH1    0   0.157  -32.9422  31.1932  11.7333
 1QD  C19   C  CR15   0   0.101  -34.3711  32.5138  13.3746
 1QD  C01   C  CR15   0   0.204  -31.5771  32.6392   7.7962
 1QD  C02   C  CR15   0  -0.043  -31.8281  31.1374   7.9294
 1QD  C03   C  CR15   0  -0.045  -31.5417  30.7022   6.4845
 1QD  C04   C  CR15   0  -0.027  -32.1714  31.8503   5.7039
 1QD  C05   C  CH2    0  -0.198  -33.6193  31.5414   5.3598
 1QD  C12   C  CH2    0  -0.179  -36.1272  31.0410  10.1785
 1QD  C14   C  CH1    0   0.005  -34.6101  29.5251  11.5491
 1QD  C21   C  CR56   0   0.005  -32.9152  33.1000  14.7861
 1QD  C22   C  CR56   0   0.488  -32.2382  32.3633  13.8281
 1QD  C24   C  CR16   0   0.039  -30.3054  32.6622  14.8235
 1QD  C26   C  CR6    0   0.457  -32.1319  33.6457  15.8188
 1QD  C37   C  CR16   0   0.088  -33.5017  33.8132   8.7350
 1QD  C38   C  CR66   0  -0.015  -34.1132  34.6009   9.7181
 1QD  C39   C  CR66   0   0.327  -33.3611  34.9968  10.8560
 1QD  C40   C  CR16   0  -0.406  -32.0330  34.5212  10.9427
 1QD  C41   C  CR16   0   0.029  -31.5074  33.7659   9.9492
 1QD  C42   C  CR6    0  -0.296  -33.9900  35.8392  11.8010
 1QD  C43   C  CR16   0  -0.202  -35.2969  36.2188  11.6264
 1QD  C44   C  CR16   0  -0.249  -36.0325  35.7974  10.5024
 1QD  C45   C  CR16   0  -0.270  -35.4540  35.0058   9.5527
 1QD  I46   I  I      0   0.109  -32.9535  36.5813  13.4690
 1QD  N18   N  NR5    0  -0.531  -33.1904  31.9855  12.9255
 1QD  N20   N  N      0  -0.444  -34.2484  33.1825  14.4829
 1QD  N23   N  N      0  -0.457  -30.9315  32.1083  13.7992
 1QD  N25   N  N      0  -0.469  -30.8176  33.3965  15.8074
 1QD  N27   N  NH2    0  -0.815  -32.6464  34.3956  16.7945
 1QD  N36   N  NR6    1  -0.463  -32.2432  33.4416   8.8476
 1QD  O06   O  O2     0  -0.616  -34.2874  32.7313   5.0143
 1QD  O08   O  O2     0  -0.754  -36.0648  32.6405   6.8041
 1QD  O11   O  O2     0  -0.610  -36.1913  31.9395   9.0946
 1QD  O17   O  O2     0  -0.501  -33.8358  31.5746  10.7308
 1QD  O28   O  OH1    0  -0.659  -32.3372  28.9565  11.0459
 1QD  O29   O  OH1    0  -0.650  -35.0004  28.2515  11.1451
 1QD  O30   O  O      0  -0.773  -38.1764  31.3829   7.5582
 1QD  O31   O  OP    -1  -0.767  -36.2674  34.2360   4.8474
 1QD  O32   O  O      0  -0.791  -36.5761  31.6615   4.4836
 1QD  O33   O  O      0  -0.483  -32.0730  33.0032   6.5624
 1QD  O34   O  OH1    0  -0.659  -30.1634  30.6695   6.2327
 1QD  O35   O  OH1    0  -0.668  -31.0000  30.5624   8.8870
 1QD  P07   P  P      0   1.372  -35.9231  32.8209   5.1655
 1QD  P09   P  P      0   1.352  -36.6836  31.3575   7.6278
 1QD  H131  H  HCH1   0   0.251  -34.3891  30.0286   9.4659
 1QD  H151  H  HCH1   0   0.280  -32.9434  29.3905  12.9803
 1QD  H161  H  HCH1   0   0.271  -31.9103  31.4044  11.4391
 1QD  H2    H  HCR5   0   0.301  -35.2980  32.3885  12.8374
 1QD  H011  H  HCR5   0   0.281  -30.5103  32.8662   7.9002
 1QD  H021  H  HCR5   0   0.268  -32.8896  30.9749   8.1448
 1QD  H031  H  HCR5   0   0.260  -32.0240  29.7437   6.2510
 1QD  H041  H  HCR5   0   0.266  -31.6056  32.0747   4.7960
 1QD  H3    H  HCH2   0   0.226  -33.6135  30.8320   4.5237
 1QD  H4    H  HCH2   0   0.235  -34.1050  31.0334   6.1975
 1QD  H5    H  HCH2   0   0.236  -36.4640  31.5738  11.0730
 1QD  H6    H  HCH2   0   0.224  -36.7988  30.1833  10.0565
 1QD  H141  H  HCH1   0   0.235  -35.2195  29.8857  12.3915
 1QD  H7    H  HCR6   0   0.250  -29.2337  32.5008  14.8722
 1QD  H8    H  HCR6   0   0.364  -34.0407  33.5153   7.8464
 1QD  H9    H  HCR6   0   0.308  -31.3994  34.7577  11.7850
 1QD  H10   H  HCR6   0   0.352  -30.4887  33.4099   9.9731
 1QD  H11   H  HCR6   0   0.301  -35.7827  36.8602  12.3494
 1QD  H12   H  HCR6   0   0.288  -37.0594  36.1194  10.3990
 1QD  H13   H  HCR6   0   0.283  -36.0011  34.6867   8.6772
 1QD  H14   H  HNH2   0   0.402  -32.0456  34.8103  17.4859
 1QD  H15   H  HNH2   0   0.410  -33.6194  34.6468  16.7966
 1QD  H16   H  HOH1   0   0.474  -31.4971  28.7600  11.4745
 1QD  H17   H  HOH1   0   0.460  -35.0780  27.6890  11.9222
 1QD  H19   H  HOH1   0   0.452  -29.7544  30.0846   6.8812
 1QD  H20   H  HOH1   0   0.463  -31.5083  29.9498   9.4375

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    1.402  0.020  1.402
 1QD  C03  C04   single    1.524  0.020  1.524
 1QD  C03  C02   single    1.536  0.020  1.536
 1QD  C04  C05   single    1.520  0.020  1.520
 1QD  C04  O33   single    1.441  0.020  1.441
 1QD  O32  P07   deloc     1.495  0.020  1.495
 1QD  C05  O06   single    1.408  0.020  1.408
 1QD  O35  C02   single    1.390  0.020  1.390
 1QD  O33  C01   single    1.379  0.020  1.379
 1QD  O06  P07   single    1.645  0.020  1.645
 1QD  O31  P07   deloc     1.491  0.020  1.491
 1QD  C02  C01   single    1.528  0.020  1.528
 1QD  P07  O08   single    1.655  0.020  1.655
 1QD  C01  N36   single    1.481  0.020  1.481
 1QD  O08  P09   single    1.645  0.020  1.645
 1QD  N36  C37   aromatic  1.317  0.020  1.317
 1QD  N36  C41   aromatic  1.364  0.020  1.364
 1QD  C37  C38   aromatic  1.400  0.020  1.400
 1QD  O30  P09   deloc     1.495  0.020  1.495
 1QD  P09  O10   deloc     1.500  0.020  1.500
 1QD  P09  O11   single    1.653  0.020  1.653
 1QD  C41  C40   aromatic  1.354  0.020  1.354
 1QD  C38  C45   aromatic  1.410  0.020  1.410
 1QD  C38  C39   aromatic  1.420  0.020  1.420
 1QD  O11  C12   single    1.409  0.020  1.409
 1QD  C40  C39   aromatic  1.413  0.020  1.413
 1QD  C45  C44   aromatic  1.365  0.020  1.365
 1QD  C39  C42   aromatic  1.414  0.020  1.414
 1QD  C12  C13   single    1.512  0.020  1.512
 1QD  C44  C43   aromatic  1.408  0.020  1.408
 1QD  C13  O17   single    1.431  0.020  1.431
 1QD  C13  C14   single    1.524  0.020  1.524
 1QD  C42  C43   aromatic  1.372  0.020  1.372
 1QD  C42  I46   single    2.099  0.020  2.099
 1QD  O29  C14   single    1.392  0.020  1.392
 1QD  O17  C16   single    1.396  0.020  1.396
 1QD  C14  C15   single    1.532  0.020  1.532
 1QD  C16  C15   single    1.535  0.020  1.535
 1QD  C16  N18   single    1.453  0.020  1.453
 1QD  C15  O28   single    1.408  0.020  1.408
 1QD  N18  C19   aromatic  1.369  0.020  1.369
 1QD  N18  C22   aromatic  1.365  0.020  1.365
 1QD  C19  N20   aromatic  1.300  0.020  1.300
 1QD  C22  N23   aromatic  1.332  0.020  1.332
 1QD  C22  C21   aromatic  1.385  0.020  1.385
 1QD  N23  C24   aromatic  1.322  0.020  1.322
 1QD  N20  C21   aromatic  1.370  0.020  1.370
 1QD  C21  C26   aromatic  1.406  0.020  1.406
 1QD  C24  N25   aromatic  1.330  0.020  1.330
 1QD  C26  N25   aromatic  1.338  0.020  1.338
 1QD  C26  N27   single    1.334  0.020  1.334
 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  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  H131  C13  O17  109.54  3.000
 1QD  H131  C13  C14  109.55  3.000
 1QD  O17   C13  C14  104.61  3.000
 1QD  H131  C13  C12  108.76  3.000
 1QD  C14   C13  C12  113.90  3.000
 1QD  O17   C13  C12  110.38  3.000
 1QD  H151  C15  O28  111.28  3.000
 1QD  H151  C15  C14  112.86  3.000
 1QD  O28   C15  C14  109.13  3.000
 1QD  H151  C15  C16  111.85  3.000
 1QD  O28   C15  C16  110.31  3.000
 1QD  C14   C15  C16  100.97  3.000
 1QD  H161  C16  O17  110.98  3.000
 1QD  H161  C16  N18  106.06  3.000
 1QD  O17   C16  N18  109.33  3.000
 1QD  H161  C16  C15  110.35  3.000
 1QD  N18   C16  C15  113.61  3.000
 1QD  O17   C16  C15  106.57  3.000
 1QD  H2    C19  N20  124.43  3.000
 1QD  H2    C19  N18  122.19  3.000
 1QD  N20   C19  N18  113.37  3.000
 1QD  H011  C01  O33  112.37  3.000
 1QD  H011  C01  N36  104.97  3.000
 1QD  O33   C01  N36  109.30  3.000
 1QD  H011  C01  C02  110.80  3.000
 1QD  N36   C01  C02  113.37  3.000
 1QD  O33   C01  C02  106.16  3.000
 1QD  H021  C02  O35  112.36  3.000
 1QD  H021  C02  C03  108.89  3.000
 1QD  O35   C02  C03  114.81  3.000
 1QD  H021  C02  C01  108.79  3.000
 1QD  O35   C02  C01  111.62  3.000
 1QD  C03   C02  C01   99.54  3.000
 1QD  H031  C03  O34  111.92  3.000
 1QD  H031  C03  C04  111.54  3.000
 1QD  O34   C03  C04  109.38  3.000
 1QD  H031  C03  C02  111.44  3.000
 1QD  C04   C03  C02  101.03  3.000
 1QD  O34   C03  C02  111.04  3.000
 1QD  H041  C04  O33  107.18  3.000
 1QD  H041  C04  C05  110.28  3.000
 1QD  O33   C04  C05  111.26  3.000
 1QD  H041  C04  C03  111.48  3.000
 1QD  O33   C04  C03  105.63  3.000
 1QD  C05   C04  C03  110.88  3.000
 1QD  H4    C05  H3   106.61  3.000
 1QD  H4    C05  O06  111.71  3.000
 1QD  H3    C05  O06  111.24  3.000
 1QD  H4    C05  C04  110.12  3.000
 1QD  H3    C05  C04  107.40  3.000
 1QD  O06   C05  C04  109.63  3.000
 1QD  H6    C12  H5   106.46  3.000
 1QD  H6    C12  O11  112.67  3.000
 1QD  H5    C12  O11  107.72  3.000
 1QD  H6    C12  C13  107.90  3.000
 1QD  H5    C12  C13  109.96  3.000
 1QD  O11   C12  C13  111.99  3.000
 1QD  H141  C14  O29  111.51  3.000
 1QD  H141  C14  C15  107.43  3.000
 1QD  O29   C14  C15  116.10  3.000
 1QD  H141  C14  C13  109.11  3.000
 1QD  C15   C14  C13  101.71  3.000
 1QD  O29   C14  C13  110.39  3.000
 1QD  N20   C21  C26  132.94  3.000
 1QD  C26   C21  C22  116.23  3.000
 1QD  N20   C21  C22  110.77  3.000
 1QD  N23   C22  N18  128.10  3.000
 1QD  N23   C22  C21  126.61  3.000
 1QD  N18   C22  C21  105.28  3.000
 1QD  H7    C24  N25  115.42  3.000
 1QD  H7    C24  N23  116.12  3.000
 1QD  N25   C24  N23  128.46  3.000
 1QD  N27   C26  N25  119.34  3.000
 1QD  N27   C26  C21  122.72  3.000
 1QD  N25   C26  C21  117.95  3.000
 1QD  H8    C37  N36  117.97  3.000
 1QD  H8    C37  C38  120.95  3.000
 1QD  N36   C37  C38  121.06  3.000
 1QD  C45   C38  C39  121.15  3.000
 1QD  C39   C38  C37  119.21  3.000
 1QD  C45   C38  C37  119.63  3.000
 1QD  C42   C39  C40  125.28  3.000
 1QD  C42   C39  C38  117.78  3.000
 1QD  C40   C39  C38  116.94  3.000
 1QD  H9    C40  C41  117.81  3.000
 1QD  H9    C40  C39  121.69  3.000
 1QD  C41   C40  C39  120.49  3.000
 1QD  H10   C41  N36  116.65  3.000
 1QD  H10   C41  C40  122.28  3.000
 1QD  N36   C41  C40  121.05  3.000
 1QD  I46   C42  C43  118.26  3.000
 1QD  I46   C42  C39  121.48  3.000
 1QD  C43   C42  C39  120.24  3.000
 1QD  H11   C43  C44  118.45  3.000
 1QD  H11   C43  C42  120.45  3.000
 1QD  C44   C43  C42  121.09  3.000
 1QD  H12   C44  C45  120.58  3.000
 1QD  H12   C44  C43  118.91  3.000
 1QD  C45   C44  C43  120.50  3.000
 1QD  H13   C45  C44  121.35  3.000
 1QD  H13   C45  C38  119.44  3.000
 1QD  C44   C45  C38  119.20  3.000
 1QD  C22   N18  C19  106.13  3.000
 1QD  C22   N18  C16  125.05  3.000
 1QD  C19   N18  C16  128.82  3.000
 1QD  C21   N20  C19  104.45  3.000
 1QD  C24   N23  C22  111.57  3.000
 1QD  C26   N25  C24  119.17  3.000
 1QD  H15   N27  H14  118.29  3.000
 1QD  H15   N27  C26  121.04  3.000
 1QD  H14   N27  C26  120.30  3.000
 1QD  C41   N36  C37  121.16  3.000
 1QD  C41   N36  C01  117.36  3.000
 1QD  C37   N36  C01  121.47  3.000
 1QD  P07   O06  C05  119.69  3.000
 1QD  P09   O08  P07  127.81  3.000
 1QD  P09   O11  C12  118.14  3.000
 1QD  C16   O17  C13  111.48  3.000
 1QD  H16   O28  C15  108.54  3.000
 1QD  H17   O29  C14  108.84  3.000
 1QD  C04   O33  C01  110.28  3.000
 1QD  H19   O34  C03  108.09  3.000
 1QD  H20   O35  C02  109.92  3.000
 1QD  O32   P07  O31  122.54  3.000
 1QD  O31   P07  O08  107.16  3.000
 1QD  O32   P07  O08  109.25  3.000
 1QD  O08   P07  O06   99.81  3.000
 1QD  O31   P07  O06  105.17  3.000
 1QD  O32   P07  O06  110.49  3.000
 1QD  O30   P09  O11  109.44  3.000
 1QD  O11   P09  O08   93.31  3.000
 1QD  O30   P09  O08  109.82  3.000
 1QD  O11   P09  O10  108.86  3.000
 1QD  O30   P09  O10  120.43  3.000
 1QD  O08   P09  O10  111.59  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    97.01  30.0  2
 1QD  Var_02    P07  O06  C05  C04  -156.24  30.0  3
 1QD  Var_03    P07  O08  P09  O10    59.43  30.0  2
 1QD  Var_04    C12  O11  P09  O10   -47.95  30.0  3
 1QD  Var_05    O32  P07  O06  C05   -51.22  30.0  3
 1QD  Var_06    O31  P07  O06  C05   174.65  30.0  3
 1QD  Var_07    O08  P07  O06  C05    63.72  30.0  3
 1QD  Var_08    O08  P09  O11  C12  -162.11  30.0  1
 1QD  Var_09    O30  P09  O11  C12    85.52  30.0  1
 1QD  Var_10    P09  O08  P07  O06  -110.54  30.0  3
 1QD  Var_11    P07  O08  P09  O11   171.21  30.0  2
 1QD  Var_12    P07  O08  P09  O30   -76.76  30.0  2
 1QD  Var_13    P09  O08  P07  O31   140.11  30.0  3
 1QD  Var_14    P09  O08  P07  O32     5.35  30.0  3
 1QD  Var_15    H3   C05  O06  P07    85.12  30.0  1
 1QD  Var_16    H4   C05  O06  P07   -33.89  30.0  1
 1QD  Var_17    H5   C12  O11  P09  -141.96  30.0  3
 1QD  Var_18    H6   C12  O11  P09   -24.84  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

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

