# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 18 00:54:25 2022
#   Inital geometry file: a 394 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=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
 Q4I  Q4I  '8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid'  ligand  159  97  .  2022-04-18  2022-04-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q4I
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
 Q4I  CCM  C  C      0   0.382    3.5811  -6.1298  73.0325
 Q4I  CBW  C  CH2    0  -0.335    2.8892  -4.7827  72.7497
 Q4I  OCK  O  O2     0  -0.443    1.5681  -4.7817  73.2677
 Q4I  CDH  C  CR6    0   0.489    0.8207  -3.6918  73.1461
 Q4I  CBL  C  CR16   0  -0.447    1.2096  -2.5212  72.5392
 Q4I  CCY  C  CR6    0   0.049    0.3060  -1.4443  72.4632
 Q4I  CCN  C  C      0   0.417    0.7666  -0.1170  71.8347
 Q4I  OAF  O  O      0  -0.574    1.9546  -0.0853  71.4623
 Q4I  OAO  O  OC    -1  -0.576   -0.0748   0.7933  71.7754
 Q4I  NBY  N  N      0  -0.488   -0.9155  -1.5174  72.9304
 Q4I  CDO  C  CR66   0   0.131   -1.3124  -2.6503  73.5415
 Q4I  CDL  C  CR66   0  -0.016   -0.4858  -3.7755  73.7109
 Q4I  CBH  C  CR16   0  -0.328   -0.9659  -4.9020  74.4128
 Q4I  CAU  C  CR16   0  -0.253   -2.2356  -4.8841  74.9256
 Q4I  CBB  C  CR16   0  -0.344   -3.0930  -3.7838  74.7380
 Q4I  CDE  C  CR6    0   0.338   -2.6543  -2.6875  74.0354
 Q4I  NCH  N  NH1    0  -0.756   -3.4049  -1.5727  73.7017
 Q4I  CCR  C  C      0   0.538   -4.6628  -1.2271  74.0316
 Q4I  OAJ  O  O      0  -0.447   -5.3811  -1.8082  74.8264
 Q4I  CDA  C  CR6    0   0.122   -5.1183   0.0157  73.3110
 Q4I  CBM  C  CR16   0  -0.434   -6.2878   0.6635  73.7274
 Q4I  CDG  C  CR6    0   0.499   -6.6534   1.8204  73.0749
 Q4I  OCJ  O  O2     0  -0.449   -7.7374   2.5328  73.3448
 Q4I  NCB  N  N      0  -0.524   -4.3725   0.4223  72.3176
 Q4I  CDQ  C  CR66   0   0.162   -4.7125   1.5462  71.6647
 Q4I  CDK  C  CR66   0  -0.018   -5.8327   2.3223  72.0218
 Q4I  CBG  C  CR16   0  -0.326   -6.0925   3.5279  71.3380
 Q4I  CAT  C  CR16   0  -0.238   -5.2489   3.9197  70.3338
 Q4I  CBC  C  CR16   0  -0.330   -4.1530   3.1345  69.9306
 Q4I  CDF  C  CR6    0   0.335   -3.8936   1.9397  70.5601
 Q4I  NCF  N  NH1    0  -0.746   -2.9130   1.0281  70.2107
 Q4I  CCQ  C  C      0   0.531   -1.9695   1.1005  69.2488
 Q4I  OAI  O  O      0  -0.450   -1.7457   2.0735  68.5503
 Q4I  CCZ  C  CR6    0   0.136   -1.1808  -0.1718  69.1030
 Q4I  CBK  C  CR16   0  -0.439    0.0579  -0.1294  68.4542
 Q4I  CCV  C  CR6    0   0.440    0.8178  -1.2745  68.4250
 Q4I  OAP  O  OH1    0  -0.595    2.0319  -1.3407  67.8844
 Q4I  NBZ  N  N      0  -0.522   -1.6975  -1.2591  69.6135
 Q4I  CDN  C  CR66   0   0.149   -0.9801  -2.3972  69.5721
 Q4I  CDJ  C  CR66   0   0.007    0.3095  -2.4687  69.0052
 Q4I  CBF  C  CR16   0  -0.312    1.0329  -3.6779  69.0524
 Q4I  CAR  C  CR16   0  -0.237    0.4676  -4.7702  69.6512
 Q4I  CBA  C  CR16   0  -0.322   -0.8255  -4.7294  70.2025
 Q4I  CDD  C  CR6    0   0.350   -1.5587  -3.5667  70.1571
 Q4I  NCG  N  NH1    0  -0.757   -2.8478  -3.4021  70.6350
 Q4I  CCS  C  C      0   0.533   -3.6687  -4.2974  71.2227
 Q4I  OAK  O  O      0  -0.444   -3.3863  -5.4512  71.4908
 Q4I  CDB  C  CR6    0   0.110   -5.0270  -3.7299  71.5339
 Q4I  CBN  C  CR16   0  -0.434   -5.8502  -4.4035  72.4469
 Q4I  CDI  C  CR6    0   0.498   -7.0719  -3.8470  72.7528
 Q4I  OCL  O  O2     0  -0.462   -7.9652  -4.3572  73.5913
 Q4I  CBX  C  CH2    0  -0.189   -7.7209  -5.5865  74.2722
 Q4I  CDR  C  CH1    0  -0.306   -6.8583  -5.4336  75.5172
 Q4I  CAA  C  CH3    0  -0.655   -6.6992  -6.8080  76.1599
 Q4I  CAB  C  CH3    0  -0.649   -7.4458  -4.4292  76.5011
 Q4I  NCA  N  N      0  -0.521   -5.3644  -2.6285  70.9172
 Q4I  CDP  C  CR6    0   0.142   -6.5661  -2.0798  71.1779
 Q4I  CDM  C  CR6    0  -0.016   -7.4597  -2.6264  72.1227
 Q4I  CBI  C  C1     0  -0.329   -8.6764  -1.9700  72.3957
 Q4I  CAS  C  C1     0  -0.239   -8.9742  -0.8196  71.7162
 Q4I  CAZ  C  C1     0  -0.329   -8.1190  -0.2821  70.7396
 Q4I  CDC  C  C      0   0.349   -6.9237  -0.9017  70.4453
 Q4I  NCE  N  NH1    0  -0.788   -6.0083  -0.5067  69.4897
 Q4I  CCO  C  C      0   0.743   -6.1480   0.4793  68.5406
 Q4I  OAG  O  O      0  -0.508   -7.1007   1.2433  68.4972
 Q4I  NCC  N  NH1    0  -0.692   -5.1411   0.5099  67.6335
 Q4I  CBS  C  CH2    0  -0.243   -5.0097   1.6045  66.6974
 Q4I  CBQ  C  CH2    0  -0.454   -4.0805   1.2486  65.5478
 Q4I  CBR  C  CH2    0  -0.471   -3.8466   2.4659  64.6630
 Q4I  CBU  C  CH2    0  -0.221   -2.9701   2.1974  63.4521
 Q4I  OCI  O  O2     0  -0.482   -3.5402   1.2849  62.5238
 Q4I  CCU  C  CR6    0   0.411   -4.4518   1.7188  61.6293
 Q4I  CBJ  C  CR16   0  -0.396   -4.8859   0.7759  60.6969
 Q4I  CAW  C  CR16   0  -0.387   -4.9568   3.0179  61.5711
 Q4I  CAQ  C  CR16   0  -0.227   -5.8873   3.3395  60.5927
 Q4I  CAV  C  CR16   0  -0.319   -6.3237   2.4006  59.6709
 Q4I  CCT  C  CR6    0   0.097   -5.8155   1.1064  59.7200
 Q4I  CBV  C  CH2    0  -0.332   -6.2617   0.0246  58.7590
 Q4I  NCD  N  NH1    0  -0.645   -7.0209   0.4922  57.6269
 Q4I  CCP  C  C      0   0.525   -6.4399   1.0710  56.5618
 Q4I  OAH  O  O      0  -0.462   -5.2342   1.2334  56.4649
 Q4I  CCW  C  CR6    0  -0.021   -7.3659   1.5224  55.4728
 Q4I  CAX  C  CR16   0  -0.273   -8.5302   0.8336  55.1515
 Q4I  CBD  C  CR16   0  -0.220   -9.3423   1.2694  54.1134
 Q4I  CCX  C  CR6    0  -0.204   -8.9794   2.4032  53.4059
 Q4I  SDS  S  S      0   1.363  -10.0109   2.9986  52.0897
 Q4I  OAL  O  OS     0  -0.642  -11.2749   2.2802  52.1539
 Q4I  OAM  O  OS     0  -0.657  -10.0345   4.4525  52.1224
 Q4I  NAD  N  NC2    0  -0.888   -9.0989   2.5910  50.7742
 Q4I  CBE  C  CR16   0  -0.206   -7.8191   3.1040  53.7115
 Q4I  CAY  C  CR16   0  -0.259   -7.0097   2.6517  54.7363
 Q4I  OAE  O  OC    -1  -0.611    4.7319  -6.1964  72.5608
 Q4I  OAN  O  O      0  -0.586    2.9597  -6.9851  73.6795
 Q4I  CBT  C  CH2    0  -0.209   -8.6726   2.0592  74.3131
 Q4I  CBP  C  CH2    0  -0.465   -9.8664   2.9850  74.3061
 Q4I  CBO  C  CH2    0  -0.279  -10.6141   3.0089  72.9788
 Q4I  NAC  N  NH2    0  -0.797  -11.8012   3.8432  73.0841
 Q4I  H1   H  HCH2   0   0.231    3.4747  -3.9748  73.2042
 Q4I  H2   H  HCH2   0   0.231    2.8705  -4.5991  71.6694
 Q4I  H3   H  HCR6   0   0.269    2.1904  -2.4015  72.1058
 Q4I  H5   H  HCR6   0   0.251   -0.3319  -5.7668  74.5522
 Q4I  H6   H  HCR6   0   0.253   -2.6046  -5.7387  75.4777
 Q4I  H7   H  HCR6   0   0.286   -4.0945  -3.8181  75.1358
 Q4I  H8   H  HNH1   0   0.424   -2.9164  -0.9378  73.0758
 Q4I  H9   H  HCR6   0   0.290   -6.8679   0.2462  74.5369
 Q4I  H10  H  HCR6   0   0.259   -6.9410   4.1403  71.6075
 Q4I  H11  H  HCR6   0   0.263   -5.4314   4.8514  69.8147
 Q4I  H12  H  HCR6   0   0.282   -3.5378   3.4763  69.1143
 Q4I  H13  H  HNH1   0   0.427   -2.9224   0.1717  70.7530
 Q4I  H14  H  HCR6   0   0.282    0.4269   0.7991  68.0376
 Q4I  H15  H  HOH1   0   0.487    2.3053  -0.4830  67.5349
 Q4I  H16  H  HCR6   0   0.260    2.0247  -3.7412  68.6277
 Q4I  H17  H  HCR6   0   0.262    1.0204  -5.6990  69.7031
 Q4I  H18  H  HCR6   0   0.281   -1.2285  -5.6175  70.6605
 Q4I  H19  H  HNH1   0   0.428   -3.2318  -2.4747  70.4897
 Q4I  H20  H  HCR6   0   0.291   -5.4965  -5.3175  72.8999
 Q4I  H21  H  HCH2   0   0.256   -8.7120  -5.9454  74.5561
 Q4I  H22  H  HCH2   0   0.245   -7.2914  -6.3221  73.5849
 Q4I  H23  H  HCH1   0   0.248   -5.8646  -5.0871  75.2181
 Q4I  H24  H  HCH3   0   0.237   -6.0607  -6.7488  77.0417
 Q4I  H25  H  HCH3   0   0.221   -7.6647  -7.2082  76.4773
 Q4I  H26  H  HCH3   0   0.232   -6.2487  -7.5256  75.4720
 Q4I  H27  H  HCH3   0   0.230   -6.8185  -4.3600  77.3905
 Q4I  H28  H  HCH3   0   0.234   -7.5200  -3.4292  76.0752
 Q4I  H29  H  HCH3   0   0.216   -8.4439  -4.7359  76.8226
 Q4I  H30  H  H      0   0.255   -9.3645  -2.3674  73.1277
 Q4I  H31  H  H      0   0.265   -9.9016  -0.3013  71.9250
 Q4I  H32  H  H      0   0.280   -8.4121   0.6172  70.2255
 Q4I  H33  H  HNH1   0   0.411   -5.1928  -1.1052  69.4496
 Q4I  H34  H  HNH1   0   0.395   -4.3216  -0.0550  67.7916
 Q4I  H35  H  HCH2   0   0.223   -4.6403   2.5043  67.2020
 Q4I  H36  H  HCH2   0   0.240   -5.9949   1.8497  66.3001
 Q4I  H37  H  HCH2   0   0.235   -4.5122   0.4264  64.9720
 Q4I  H38  H  HCH2   0   0.227   -3.1194   0.8962  65.9371
 Q4I  H39  H  HCH2   0   0.240   -3.3488   3.2446  65.2487
 Q4I  H40  H  HCH2   0   0.238   -4.8060   2.8905  64.3547
 Q4I  H41  H  HCH2   0   0.252   -2.0361   1.7311  63.7710
 Q4I  H42  H  HCH2   0   0.238   -2.7058   3.1356  62.9544
 Q4I  H43  H  HCR6   0   0.252   -4.4794  -0.2291  60.7408
 Q4I  H44  H  HCR6   0   0.274   -4.6476   3.7849  62.2671
 Q4I  H45  H  HCR6   0   0.254   -6.2785   4.3483  60.5553
 Q4I  H46  H  HCR6   0   0.240   -7.0527   2.6809  58.9221
 Q4I  H47  H  HCH2   0   0.280   -6.8881  -0.6928  59.2910
 Q4I  H48  H  HCH2   0   0.264   -5.3908  -0.5298  58.4059
 Q4I  H49  H  HNH1   0   0.413   -8.0246   0.5004  57.7105
 Q4I  H50  H  HCR6   0   0.277   -8.8135  -0.0639  55.6862
 Q4I  H51  H  HCR6   0   0.288  -10.2406   0.7209  53.8670
 Q4I  H52  H  HNC2   0   0.416   -9.1349   1.5994  50.5591
 Q4I  H53  H  HNC2   0   0.419   -9.3509   3.1420  49.9585
 Q4I  H54  H  HCR6   0   0.289   -7.5397   3.9901  53.1573
 Q4I  H55  H  HCR6   0   0.275   -6.1011   3.1878  54.9744
 Q4I  H57  H  HCH2   0   0.236   -8.9772   1.0377  74.0618
 Q4I  H58  H  HCH2   0   0.250   -8.2036   2.0384  75.3014
 Q4I  H59  H  HCH2   0   0.236   -9.5615   3.9975  74.5829
 Q4I  H60  H  HCH2   0   0.237  -10.5396   2.6359  75.0950
 Q4I  H61  H  HCH2   0   0.198  -10.8277   1.9729  72.6737
 Q4I  H62  H  HCH2   0   0.223   -9.9735   3.4321  72.2025
 Q4I  H63  H  HNH2   0   0.346  -12.2513   3.9070  72.1801
 Q4I  H64  H  HNH2   0   0.338  -12.4744   3.3948  73.6936

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
 Q4I  OAM  SDS  double    1.454  0.020  1.454
 Q4I  NAD  SDS  single    1.652  0.020  1.652
 Q4I  SDS  OAL  double    1.455  0.020  1.455
 Q4I  SDS  CCX  single    1.775  0.020  1.775
 Q4I  CCX  CBE  aromatic  1.390  0.020  1.390
 Q4I  CCX  CBD  aromatic  1.385  0.020  1.385
 Q4I  CBE  CAY  aromatic  1.382  0.020  1.382
 Q4I  CBD  CAX  aromatic  1.388  0.020  1.388
 Q4I  CAY  CCW  aromatic  1.394  0.020  1.394
 Q4I  CAX  CCW  aromatic  1.390  0.020  1.390
 Q4I  CCW  CCP  single    1.499  0.020  1.499
 Q4I  CCP  OAH  double    1.220  0.020  1.220
 Q4I  CCP  NCD  single    1.344  0.020  1.344
 Q4I  NCD  CBV  single    1.441  0.020  1.441
 Q4I  CBV  CCT  single    1.514  0.020  1.514
 Q4I  CAV  CCT  aromatic  1.391  0.020  1.391
 Q4I  CAV  CAQ  aromatic  1.386  0.020  1.386
 Q4I  CCT  CBJ  aromatic  1.388  0.020  1.388
 Q4I  CAQ  CAW  aromatic  1.388  0.020  1.388
 Q4I  CBJ  CCU  aromatic  1.395  0.020  1.395
 Q4I  CAW  CCU  aromatic  1.395  0.020  1.395
 Q4I  CCU  OCI  single    1.349  0.020  1.349
 Q4I  OCI  CBU  single    1.421  0.020  1.421
 Q4I  CBU  CBR  single    1.519  0.020  1.519
 Q4I  CBR  CBQ  single    1.523  0.020  1.523
 Q4I  CBQ  CBS  single    1.520  0.020  1.520
 Q4I  OAP  CCV  single    1.331  0.020  1.331
 Q4I  CBF  CAR  aromatic  1.368  0.020  1.368
 Q4I  CBF  CDJ  aromatic  1.410  0.020  1.410
 Q4I  CBS  NCC  single    1.446  0.020  1.446
 Q4I  CAR  CBA  aromatic  1.406  0.020  1.406
 Q4I  CCV  CDJ  aromatic  1.422  0.020  1.422
 Q4I  CCV  CBK  aromatic  1.375  0.020  1.375
 Q4I  CDJ  CDN  aromatic  1.411  0.020  1.411
 Q4I  NCC  CCO  single    1.356  0.020  1.356
 Q4I  CBA  CDD  aromatic  1.375  0.020  1.375
 Q4I  CBK  CCZ  aromatic  1.399  0.020  1.399
 Q4I  CDN  CDD  aromatic  1.430  0.020  1.430
 Q4I  CDN  NBZ  aromatic  1.346  0.020  1.346
 Q4I  CDD  NCG  single    1.385  0.020  1.385
 Q4I  OAI  CCQ  double    1.219  0.020  1.219
 Q4I  CCZ  NBZ  aromatic  1.308  0.020  1.308
 Q4I  CCZ  CCQ  single    1.504  0.020  1.504
 Q4I  CCO  OAG  double    1.222  0.020  1.222
 Q4I  CCO  NCE  single    1.376  0.020  1.376
 Q4I  NCG  CCS  single    1.349  0.020  1.349
 Q4I  CCQ  NCF  single    1.349  0.020  1.349
 Q4I  OAK  CCS  double    1.218  0.020  1.218
 Q4I  CCS  CDB  single    1.505  0.020  1.505
 Q4I  NCE  CDC  single    1.381  0.020  1.381
 Q4I  NCA  CDB  aromatic  1.307  0.020  1.307
 Q4I  NCA  CDP  aromatic  1.346  0.020  1.346
 Q4I  CDB  CBN  aromatic  1.402  0.020  1.402
 Q4I  CDC  CDP  aromatic  1.433  0.020  1.433
 Q4I  CDC  CAZ  aromatic  1.378  0.020  1.378
 Q4I  CBC  CDF  aromatic  1.375  0.020  1.375
 Q4I  CBC  CAT  aromatic  1.407  0.020  1.407
 Q4I  NCF  CDF  single    1.384  0.020  1.384
 Q4I  CDP  CDM  aromatic  1.411  0.020  1.411
 Q4I  CBW  CCM  single    1.541  0.020  1.541
 Q4I  CBW  OCK  single    1.419  0.020  1.419
 Q4I  CCM  OAN  deloc     1.239  0.020  1.239
 Q4I  CCM  OAE  deloc     1.246  0.020  1.246
 Q4I  CDF  CDQ  aromatic  1.430  0.020  1.430
 Q4I  OAF  CCN  deloc     1.245  0.020  1.245
 Q4I  CAT  CBG  aromatic  1.369  0.020  1.369
 Q4I  CAZ  CAS  aromatic  1.405  0.020  1.405
 Q4I  CBN  CDI  aromatic  1.377  0.020  1.377
 Q4I  CDM  CDI  aromatic  1.427  0.020  1.427
 Q4I  CDM  CBI  aromatic  1.409  0.020  1.409
 Q4I  CCN  CCY  single    1.539  0.020  1.539
 Q4I  CCN  OAO  deloc     1.241  0.020  1.241
 Q4I  CBL  CCY  aromatic  1.408  0.020  1.408
 Q4I  CBL  CDH  aromatic  1.375  0.020  1.375
 Q4I  OCK  CDH  single    1.327  0.020  1.327
 Q4I  CDI  OCL  single    1.327  0.020  1.327
 Q4I  CCY  NBY  aromatic  1.310  0.020  1.310
 Q4I  CDH  CDL  aromatic  1.426  0.020  1.426
 Q4I  CDQ  NCB  aromatic  1.344  0.020  1.344
 Q4I  CDQ  CDK  aromatic  1.409  0.020  1.409
 Q4I  CAS  CBI  aromatic  1.369  0.020  1.369
 Q4I  CBG  CDK  aromatic  1.410  0.020  1.410
 Q4I  NCB  CDA  aromatic  1.307  0.020  1.307
 Q4I  NBY  CDO  aromatic  1.347  0.020  1.347
 Q4I  CDK  CDG  aromatic  1.426  0.020  1.426
 Q4I  CDL  CDO  aromatic  1.406  0.020  1.406
 Q4I  CDL  CBH  aromatic  1.412  0.020  1.412
 Q4I  OCL  CBX  single    1.426  0.020  1.426
 Q4I  CDO  CDE  aromatic  1.430  0.020  1.430
 Q4I  CBX  CDR  single    1.522  0.020  1.522
 Q4I  CBH  CAU  aromatic  1.369  0.020  1.369
 Q4I  CDA  CCR  single    1.507  0.020  1.507
 Q4I  CDA  CBM  aromatic  1.400  0.020  1.400
 Q4I  CDE  NCH  single    1.385  0.020  1.385
 Q4I  CDE  CBB  aromatic  1.374  0.020  1.374
 Q4I  CAU  CBB  aromatic  1.407  0.020  1.407
 Q4I  CDG  CBM  aromatic  1.378  0.020  1.378
 Q4I  CDG  OCJ  single    1.325  0.020  1.325
 Q4I  NCH  CCR  single    1.346  0.020  1.346
 Q4I  NAC  CBO  single    1.455  0.020  1.455
 Q4I  CBO  CBP  single    1.524  0.020  1.524
 Q4I  CCR  OAJ  double    1.219  0.020  1.219
 Q4I  OCJ  CBT  single    1.427  0.020  1.427
 Q4I  CDR  CAA  single    1.526  0.020  1.526
 Q4I  CDR  CAB  single    1.524  0.020  1.524
 Q4I  CBT  CBP  single    1.511  0.020  1.511
 Q4I  CBW  H1   single    0.970  0.020  1.090
 Q4I  CBW  H2   single    0.970  0.020  1.090
 Q4I  CBL  H3   single    0.930  0.020  1.080
 Q4I  CBH  H5   single    0.930  0.020  1.080
 Q4I  CAU  H6   single    0.930  0.020  1.080
 Q4I  CBB  H7   single    0.930  0.020  1.080
 Q4I  NCH  H8   single    0.860  0.020  1.020
 Q4I  CBM  H9   single    0.930  0.020  1.080
 Q4I  CBG  H10  single    0.930  0.020  1.080
 Q4I  CAT  H11  single    0.930  0.020  1.080
 Q4I  CBC  H12  single    0.930  0.020  1.080
 Q4I  NCF  H13  single    0.860  0.020  1.020
 Q4I  CBK  H14  single    0.930  0.020  1.080
 Q4I  OAP  H15  single    0.850  0.020  0.980
 Q4I  CBF  H16  single    0.930  0.020  1.080
 Q4I  CAR  H17  single    0.930  0.020  1.080
 Q4I  CBA  H18  single    0.930  0.020  1.080
 Q4I  NCG  H19  single    0.860  0.020  1.020
 Q4I  CBN  H20  single    0.930  0.020  1.080
 Q4I  CBX  H21  single    0.970  0.020  1.090
 Q4I  CBX  H22  single    0.970  0.020  1.090
 Q4I  CDR  H23  single    0.970  0.020  1.090
 Q4I  CAA  H24  single    0.970  0.020  1.090
 Q4I  CAA  H25  single    0.970  0.020  1.090
 Q4I  CAA  H26  single    0.970  0.020  1.090
 Q4I  CAB  H27  single    0.970  0.020  1.090
 Q4I  CAB  H28  single    0.970  0.020  1.090
 Q4I  CAB  H29  single    0.970  0.020  1.090
 Q4I  CBI  H30  single    0.930  0.020  1.080
 Q4I  CAS  H31  single    0.930  0.020  1.080
 Q4I  CAZ  H32  single    0.930  0.020  1.080
 Q4I  NCE  H33  single    0.860  0.020  1.020
 Q4I  NCC  H34  single    0.860  0.020  1.020
 Q4I  CBS  H35  single    0.970  0.020  1.090
 Q4I  CBS  H36  single    0.970  0.020  1.090
 Q4I  CBQ  H37  single    0.970  0.020  1.090
 Q4I  CBQ  H38  single    0.970  0.020  1.090
 Q4I  CBR  H39  single    0.970  0.020  1.090
 Q4I  CBR  H40  single    0.970  0.020  1.090
 Q4I  CBU  H41  single    0.970  0.020  1.090
 Q4I  CBU  H42  single    0.970  0.020  1.090
 Q4I  CBJ  H43  single    0.930  0.020  1.080
 Q4I  CAW  H44  single    0.930  0.020  1.080
 Q4I  CAQ  H45  single    0.930  0.020  1.080
 Q4I  CAV  H46  single    0.930  0.020  1.080
 Q4I  CBV  H47  single    0.970  0.020  1.090
 Q4I  CBV  H48  single    0.970  0.020  1.090
 Q4I  NCD  H49  single    0.860  0.020  1.020
 Q4I  CAX  H50  single    0.930  0.020  1.080
 Q4I  CBD  H51  single    0.930  0.020  1.080
 Q4I  NAD  H52  single    0.890  0.020  1.040
 Q4I  NAD  H53  single    0.890  0.020  1.040
 Q4I  CBE  H54  single    0.930  0.020  1.080
 Q4I  CAY  H55  single    0.930  0.020  1.080
 Q4I  CBT  H57  single    0.970  0.020  1.090
 Q4I  CBT  H58  single    0.970  0.020  1.090
 Q4I  CBP  H59  single    0.970  0.020  1.090
 Q4I  CBP  H60  single    0.970  0.020  1.090
 Q4I  CBO  H61  single    0.970  0.020  1.090
 Q4I  CBO  H62  single    0.970  0.020  1.090
 Q4I  NAC  H63  single    0.890  0.020  1.040
 Q4I  NAC  H64  single    0.890  0.020  1.040

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
 Q4I  OAN  CCM  OAE  128.61  3.000
 Q4I  OAE  CCM  CBW  113.09  3.000
 Q4I  OAN  CCM  CBW  118.30  3.000
 Q4I  H2   CBW  H1   107.11  3.000
 Q4I  H2   CBW  OCK  110.11  3.000
 Q4I  H1   CBW  OCK  110.21  3.000
 Q4I  H2   CBW  CCM  109.58  3.000
 Q4I  H1   CBW  CCM  109.17  3.000
 Q4I  OCK  CBW  CCM  110.59  3.000
 Q4I  CDH  OCK  CBW  119.44  3.000
 Q4I  CDL  CDH  CBL  118.95  3.000
 Q4I  CDL  CDH  OCK  115.57  3.000
 Q4I  CBL  CDH  OCK  125.48  3.000
 Q4I  H3   CBL  CCY  118.49  3.000
 Q4I  H3   CBL  CDH  121.93  3.000
 Q4I  CCY  CBL  CDH  119.58  3.000
 Q4I  NBY  CCY  CCN  118.22  3.000
 Q4I  NBY  CCY  CBL  122.45  3.000
 Q4I  CCN  CCY  CBL  119.32  3.000
 Q4I  OAO  CCN  OAF  127.86  3.000
 Q4I  OAO  CCN  CCY  116.70  3.000
 Q4I  OAF  CCN  CCY  115.44  3.000
 Q4I  CDO  NBY  CCY  118.92  3.000
 Q4I  CDE  CDO  CDL  119.28  3.000
 Q4I  CDE  CDO  NBY  117.06  3.000
 Q4I  CDL  CDO  NBY  123.66  3.000
 Q4I  CBH  CDL  CDO  119.90  3.000
 Q4I  CBH  CDL  CDH  123.75  3.000
 Q4I  CDO  CDL  CDH  116.36  3.000
 Q4I  H5   CBH  CAU  120.39  3.000
 Q4I  H5   CBH  CDL  120.19  3.000
 Q4I  CAU  CBH  CDL  119.42  3.000
 Q4I  H6   CAU  CBB  118.53  3.000
 Q4I  H6   CAU  CBH  119.79  3.000
 Q4I  CBB  CAU  CBH  121.68  3.000
 Q4I  H7   CBB  CDE  120.71  3.000
 Q4I  H7   CBB  CAU  119.46  3.000
 Q4I  CDE  CBB  CAU  119.83  3.000
 Q4I  NCH  CDE  CBB  126.33  3.000
 Q4I  CBB  CDE  CDO  119.79  3.000
 Q4I  NCH  CDE  CDO  113.85  3.000
 Q4I  H8   NCH  CCR  116.09  3.000
 Q4I  H8   NCH  CDE  113.00  3.000
 Q4I  CCR  NCH  CDE  130.88  3.000
 Q4I  CDA  CCR  OAJ  121.79  3.000
 Q4I  OAJ  CCR  NCH  126.04  3.000
 Q4I  CDA  CCR  NCH  112.16  3.000
 Q4I  NCB  CDA  CBM  123.96  3.000
 Q4I  CBM  CDA  CCR  119.46  3.000
 Q4I  NCB  CDA  CCR  116.58  3.000
 Q4I  H9   CBM  CDG  122.49  3.000
 Q4I  H9   CBM  CDA  119.53  3.000
 Q4I  CDG  CBM  CDA  117.99  3.000
 Q4I  CDK  CDG  OCJ  115.59  3.000
 Q4I  OCJ  CDG  CBM  124.90  3.000
 Q4I  CDK  CDG  CBM  119.51  3.000
 Q4I  CBT  OCJ  CDG  119.74  3.000
 Q4I  CDQ  NCB  CDA  119.02  3.000
 Q4I  CDF  CDQ  CDK  119.97  3.000
 Q4I  CDK  CDQ  NCB  122.61  3.000
 Q4I  CDF  CDQ  NCB  117.42  3.000
 Q4I  CBG  CDK  CDQ  119.63  3.000
 Q4I  CBG  CDK  CDG  123.57  3.000
 Q4I  CDQ  CDK  CDG  116.80  3.000
 Q4I  H10  CBG  CAT  120.32  3.000
 Q4I  H10  CBG  CDK  120.54  3.000
 Q4I  CAT  CBG  CDK  119.14  3.000
 Q4I  H11  CAT  CBC  118.32  3.000
 Q4I  H11  CAT  CBG  119.63  3.000
 Q4I  CBC  CAT  CBG  122.04  3.000
 Q4I  H12  CBC  CDF  120.97  3.000
 Q4I  H12  CBC  CAT  118.99  3.000
 Q4I  CDF  CBC  CAT  120.04  3.000
 Q4I  NCF  CDF  CBC  126.19  3.000
 Q4I  NCF  CDF  CDQ  114.81  3.000
 Q4I  CBC  CDF  CDQ  118.98  3.000
 Q4I  H13  NCF  CCQ  115.67  3.000
 Q4I  H13  NCF  CDF  114.51  3.000
 Q4I  CCQ  NCF  CDF  129.81  3.000
 Q4I  CCZ  CCQ  OAI  121.58  3.000
 Q4I  CCZ  CCQ  NCF  112.98  3.000
 Q4I  OAI  CCQ  NCF  125.44  3.000
 Q4I  NBZ  CCZ  CBK  123.79  3.000
 Q4I  NBZ  CCZ  CCQ  117.28  3.000
 Q4I  CBK  CCZ  CCQ  118.92  3.000
 Q4I  H14  CBK  CCV  121.19  3.000
 Q4I  H14  CBK  CCZ  120.42  3.000
 Q4I  CCV  CBK  CCZ  118.30  3.000
 Q4I  CDJ  CCV  OAP  116.76  3.000
 Q4I  CDJ  CCV  CBK  119.56  3.000
 Q4I  OAP  CCV  CBK  123.67  3.000
 Q4I  H15  OAP  CCV  111.17  3.000
 Q4I  CDN  NBZ  CCZ  118.72  3.000
 Q4I  CDD  CDN  CDJ  119.54  3.000
 Q4I  CDD  CDN  NBZ  117.60  3.000
 Q4I  CDJ  CDN  NBZ  122.85  3.000
 Q4I  CBF  CDJ  CDN  119.94  3.000
 Q4I  CDN  CDJ  CCV  116.64  3.000
 Q4I  CBF  CDJ  CCV  123.41  3.000
 Q4I  H16  CBF  CAR  120.30  3.000
 Q4I  H16  CBF  CDJ  120.52  3.000
 Q4I  CAR  CBF  CDJ  119.18  3.000
 Q4I  H17  CAR  CBA  118.42  3.000
 Q4I  H17  CAR  CBF  119.68  3.000
 Q4I  CBA  CAR  CBF  121.90  3.000
 Q4I  H18  CBA  CDD  120.76  3.000
 Q4I  H18  CBA  CAR  119.12  3.000
 Q4I  CDD  CBA  CAR  120.12  3.000
 Q4I  NCG  CDD  CBA  125.84  3.000
 Q4I  NCG  CDD  CDN  114.88  3.000
 Q4I  CBA  CDD  CDN  119.29  3.000
 Q4I  H19  NCG  CCS  116.02  3.000
 Q4I  H19  NCG  CDD  114.32  3.000
 Q4I  CCS  NCG  CDD  129.63  3.000
 Q4I  CDB  CCS  OAK  121.41  3.000
 Q4I  CDB  CCS  NCG  112.90  3.000
 Q4I  OAK  CCS  NCG  125.69  3.000
 Q4I  NCA  CDB  CBN  124.11  3.000
 Q4I  CBN  CDB  CCS  118.92  3.000
 Q4I  NCA  CDB  CCS  116.97  3.000
 Q4I  H20  CBN  CDI  122.66  3.000
 Q4I  H20  CBN  CDB  119.18  3.000
 Q4I  CDI  CBN  CDB  118.14  3.000
 Q4I  CDM  CDI  OCL  115.13  3.000
 Q4I  OCL  CDI  CBN  125.61  3.000
 Q4I  CDM  CDI  CBN  119.25  3.000
 Q4I  CBX  OCL  CDI  121.17  3.000
 Q4I  H22  CBX  H21  107.38  3.000
 Q4I  H22  CBX  CDR  111.02  3.000
 Q4I  H21  CBX  CDR  109.56  3.000
 Q4I  H22  CBX  OCL  110.28  3.000
 Q4I  H21  CBX  OCL  104.59  3.000
 Q4I  CDR  CBX  OCL  113.63  3.000
 Q4I  H23  CDR  CAB  108.54  3.000
 Q4I  H23  CDR  CAA  107.80  3.000
 Q4I  CAB  CDR  CAA  111.23  3.000
 Q4I  H23  CDR  CBX  108.83  3.000
 Q4I  CAB  CDR  CBX  112.08  3.000
 Q4I  CAA  CDR  CBX  108.25  3.000
 Q4I  H26  CAA  H25  107.88  3.000
 Q4I  H26  CAA  H24  107.68  3.000
 Q4I  H25  CAA  H24  107.61  3.000
 Q4I  H26  CAA  CDR  111.71  3.000
 Q4I  H25  CAA  CDR  111.12  3.000
 Q4I  H24  CAA  CDR  110.66  3.000
 Q4I  H29  CAB  H28  108.09  3.000
 Q4I  H29  CAB  H27  107.66  3.000
 Q4I  H28  CAB  H27  107.44  3.000
 Q4I  H29  CAB  CDR  110.93  3.000
 Q4I  H28  CAB  CDR  112.26  3.000
 Q4I  H27  CAB  CDR  110.28  3.000
 Q4I  CDP  NCA  CDB  118.85  3.000
 Q4I  CDC  CDP  CDM  120.20  3.000
 Q4I  CDM  CDP  NCA  122.49  3.000
 Q4I  CDC  CDP  NCA  117.31  3.000
 Q4I  CBI  CDM  CDP  119.75  3.000
 Q4I  CBI  CDM  CDI  123.19  3.000
 Q4I  CDP  CDM  CDI  117.06  3.000
 Q4I  H30  CBI  CAS  120.46  3.000
 Q4I  H30  CBI  CDM  120.65  3.000
 Q4I  CAS  CBI  CDM  118.88  3.000
 Q4I  H31  CAS  CAZ  118.18  3.000
 Q4I  H31  CAS  CBI  119.53  3.000
 Q4I  CAZ  CAS  CBI  122.29  3.000
 Q4I  H32  CAZ  CDC  120.65  3.000
 Q4I  H32  CAZ  CAS  119.06  3.000
 Q4I  CDC  CAZ  CAS  120.29  3.000
 Q4I  NCE  CDC  CAZ  126.45  3.000
 Q4I  CAZ  CDC  CDP  118.49  3.000
 Q4I  NCE  CDC  CDP  115.06  3.000
 Q4I  H33  NCE  CCO  118.57  3.000
 Q4I  H33  NCE  CDC  113.10  3.000
 Q4I  CCO  NCE  CDC  127.95  3.000
 Q4I  NCC  CCO  OAG  122.76  3.000
 Q4I  OAG  CCO  NCE  123.50  3.000
 Q4I  NCC  CCO  NCE  113.73  3.000
 Q4I  H34  NCC  CBS  116.86  3.000
 Q4I  H34  NCC  CCO  119.10  3.000
 Q4I  CBS  NCC  CCO  121.18  3.000
 Q4I  H36  CBS  H35  106.72  3.000
 Q4I  H36  CBS  CBQ  109.22  3.000
 Q4I  H35  CBS  CBQ  109.54  3.000
 Q4I  H36  CBS  NCC  108.90  3.000
 Q4I  H35  CBS  NCC  110.74  3.000
 Q4I  CBQ  CBS  NCC  111.58  3.000
 Q4I  H38  CBQ  H37  106.98  3.000
 Q4I  H38  CBQ  CBR  109.20  3.000
 Q4I  H37  CBQ  CBR  110.86  3.000
 Q4I  H38  CBQ  CBS  110.05  3.000
 Q4I  H37  CBQ  CBS  109.46  3.000
 Q4I  CBR  CBQ  CBS  110.24  3.000
 Q4I  H40  CBR  H39  105.89  3.000
 Q4I  H40  CBR  CBU  110.50  3.000
 Q4I  H39  CBR  CBU  106.86  3.000
 Q4I  H40  CBR  CBQ  109.84  3.000
 Q4I  H39  CBR  CBQ  109.14  3.000
 Q4I  CBU  CBR  CBQ  114.23  3.000
 Q4I  H42  CBU  H41  107.00  3.000
 Q4I  H42  CBU  OCI  110.50  3.000
 Q4I  H41  CBU  OCI  105.06  3.000
 Q4I  H42  CBU  CBR  110.51  3.000
 Q4I  H41  CBU  CBR  109.66  3.000
 Q4I  OCI  CBU  CBR  113.76  3.000
 Q4I  CCU  OCI  CBU  119.86  3.000
 Q4I  CAW  CCU  CBJ  119.26  3.000
 Q4I  CAW  CCU  OCI  124.88  3.000
 Q4I  CBJ  CCU  OCI  115.86  3.000
 Q4I  H43  CBJ  CCT  119.99  3.000
 Q4I  H43  CBJ  CCU  118.83  3.000
 Q4I  CCT  CBJ  CCU  121.17  3.000
 Q4I  H44  CAW  CAQ  118.77  3.000
 Q4I  H44  CAW  CCU  122.03  3.000
 Q4I  CAQ  CAW  CCU  119.20  3.000
 Q4I  H45  CAQ  CAV  119.63  3.000
 Q4I  H45  CAQ  CAW  118.85  3.000
 Q4I  CAV  CAQ  CAW  121.52  3.000
 Q4I  H46  CAV  CCT  120.76  3.000
 Q4I  H46  CAV  CAQ  119.79  3.000
 Q4I  CCT  CAV  CAQ  119.44  3.000
 Q4I  CBV  CCT  CAV  122.31  3.000
 Q4I  CAV  CCT  CBJ  119.40  3.000
 Q4I  CBV  CCT  CBJ  118.28  3.000
 Q4I  H48  CBV  H47  106.38  3.000
 Q4I  H48  CBV  NCD  109.33  3.000
 Q4I  H47  CBV  NCD  107.10  3.000
 Q4I  H48  CBV  CCT  109.47  3.000
 Q4I  H47  CBV  CCT  109.24  3.000
 Q4I  NCD  CBV  CCT  114.96  3.000
 Q4I  H49  NCD  CCP  119.54  3.000
 Q4I  H49  NCD  CBV  117.54  3.000
 Q4I  CCP  NCD  CBV  122.31  3.000
 Q4I  CCW  CCP  OAH  120.83  3.000
 Q4I  OAH  CCP  NCD  123.18  3.000
 Q4I  CCW  CCP  NCD  115.99  3.000
 Q4I  CAY  CCW  CAX  119.54  3.000
 Q4I  CAX  CCW  CCP  122.41  3.000
 Q4I  CAY  CCW  CCP  118.02  3.000
 Q4I  H50  CAX  CBD  118.47  3.000
 Q4I  H50  CAX  CCW  121.04  3.000
 Q4I  CBD  CAX  CCW  120.47  3.000
 Q4I  H51  CBD  CCX  121.11  3.000
 Q4I  H51  CBD  CAX  119.82  3.000
 Q4I  CCX  CBD  CAX  119.07  3.000
 Q4I  CBE  CCX  SDS  118.63  3.000
 Q4I  CBE  CCX  CBD  121.29  3.000
 Q4I  SDS  CCX  CBD  120.08  3.000
 Q4I  NAD  SDS  OAM  105.87  3.000
 Q4I  NAD  SDS  OAL  113.13  3.000
 Q4I  OAM  SDS  OAL  118.58  3.000
 Q4I  OAL  SDS  CCX  107.84  3.000
 Q4I  NAD  SDS  CCX  100.77  3.000
 Q4I  OAM  SDS  CCX  109.16  3.000
 Q4I  H53  NAD  H52  110.53  3.000
 Q4I  H53  NAD  SDS  111.63  3.000
 Q4I  H52  NAD  SDS  112.96  3.000
 Q4I  H54  CBE  CAY  119.78  3.000
 Q4I  H54  CBE  CCX  121.07  3.000
 Q4I  CAY  CBE  CCX  119.15  3.000
 Q4I  H55  CAY  CBE  119.54  3.000
 Q4I  H55  CAY  CCW  119.99  3.000
 Q4I  CBE  CAY  CCW  120.47  3.000
 Q4I  H58  CBT  H57  107.99  3.000
 Q4I  H58  CBT  CBP  110.77  3.000
 Q4I  H57  CBT  CBP  110.54  3.000
 Q4I  H58  CBT  OCJ  109.77  3.000
 Q4I  H57  CBT  OCJ  109.64  3.000
 Q4I  CBP  CBT  OCJ  108.14  3.000
 Q4I  H60  CBP  H59  106.54  3.000
 Q4I  H60  CBP  CBO  109.34  3.000
 Q4I  H59  CBP  CBO  110.06  3.000
 Q4I  H60  CBP  CBT  106.69  3.000
 Q4I  H59  CBP  CBT  110.25  3.000
 Q4I  CBO  CBP  CBT  113.67  3.000
 Q4I  H62  CBO  H61  106.35  3.000
 Q4I  H62  CBO  NAC  107.94  3.000
 Q4I  H61  CBO  NAC  113.67  3.000
 Q4I  H62  CBO  CBP  109.73  3.000
 Q4I  H61  CBO  CBP  108.78  3.000
 Q4I  NAC  CBO  CBP  110.27  3.000
 Q4I  H64  NAC  H63  105.66  3.000
 Q4I  H64  NAC  CBO  109.39  3.000
 Q4I  H63  NAC  CBO  109.54  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
 Q4I  CONST_01   NBY  CCY  CBL  CDH     0.00   0.0  0
 Q4I  CONST_02   NBY  CDO  CDL  CDH     0.00   0.0  0
 Q4I  CONST_03   CDE  CDO  CDL  CDH   180.00   0.0  0
 Q4I  CONST_04   CAU  CBH  CDL  CDH   180.00   0.0  0
 Q4I  CONST_05   CDO  NBY  CCY  CBL     0.00   0.0  0
 Q4I  CONST_06   CDO  CDL  CDH  CBL     0.00   0.0  0
 Q4I  CONST_07   CBH  CDL  CDH  CBL   180.00   0.0  0
 Q4I  CONST_08   CDL  CDH  CBL  CCY     0.00   0.0  0
 Q4I  CONST_09   CDL  CDO  NBY  CCY     0.00   0.0  0
 Q4I  CONST_10   CDE  CDO  NBY  CCY   180.00   0.0  0
 Q4I  CONST_11   CBH  CDL  CDO  NBY   180.00   0.0  0
 Q4I  CONST_12   CBB  CDE  CDO  NBY   180.00   0.0  0
 Q4I  CONST_13   CAU  CBH  CDL  CDO     0.00   0.0  0
 Q4I  CONST_14   CAU  CBB  CDE  CDO     0.00   0.0  0
 Q4I  CONST_15   CBB  CDE  CDO  CDL     0.00   0.0  0
 Q4I  CONST_16   CBB  CAU  CBH  CDL     0.00   0.0  0
 Q4I  CONST_17   CDE  CDO  CDL  CBH     0.00   0.0  0
 Q4I  CONST_18   CDE  CBB  CAU  CBH     0.00   0.0  0
 Q4I  CONST_19   CDF  CDQ  NCB  CDA   180.00   0.0  0
 Q4I  CONST_20   CDK  CDQ  NCB  CDA     0.00   0.0  0
 Q4I  CONST_21   CDK  CDG  CBM  CDA     0.00   0.0  0
 Q4I  CONST_22   CDQ  NCB  CDA  CBM     0.00   0.0  0
 Q4I  CONST_23   CDQ  CDK  CDG  CBM     0.00   0.0  0
 Q4I  CONST_24   CBG  CDK  CDG  CBM   180.00   0.0  0
 Q4I  CONST_25   CDF  CDQ  CDK  CDG   180.00   0.0  0
 Q4I  CONST_26   NCB  CDQ  CDK  CDG     0.00   0.0  0
 Q4I  CONST_27   CAT  CBG  CDK  CDG   180.00   0.0  0
 Q4I  CONST_28   NCB  CDA  CBM  CDG     0.00   0.0  0
 Q4I  CONST_29   CBC  CDF  CDQ  NCB   180.00   0.0  0
 Q4I  CONST_30   CBG  CDK  CDQ  NCB   180.00   0.0  0
 Q4I  CONST_31   CAT  CBC  CDF  CDQ     0.00   0.0  0
 Q4I  CONST_32   CAT  CBG  CDK  CDQ     0.00   0.0  0
 Q4I  CONST_33   CBC  CDF  CDQ  CDK     0.00   0.0  0
 Q4I  CONST_34   CBC  CAT  CBG  CDK     0.00   0.0  0
 Q4I  CONST_35   CDF  CBC  CAT  CBG     0.00   0.0  0
 Q4I  CONST_36   CDF  CDQ  CDK  CBG     0.00   0.0  0
 Q4I  CONST_37   CDJ  CCV  CBK  CCZ     0.00   0.0  0
 Q4I  CONST_38   CDJ  CDN  NBZ  CCZ     0.00   0.0  0
 Q4I  CONST_39   CDD  CDN  NBZ  CCZ   180.00   0.0  0
 Q4I  CONST_40   CBF  CDJ  CCV  CBK   180.00   0.0  0
 Q4I  CONST_41   CDN  CDJ  CCV  CBK     0.00   0.0  0
 Q4I  CONST_42   CDN  NBZ  CCZ  CBK     0.00   0.0  0
 Q4I  CONST_43   CAR  CBF  CDJ  CCV   180.00   0.0  0
 Q4I  CONST_44   CDD  CDN  CDJ  CCV   180.00   0.0  0
 Q4I  CONST_45   NBZ  CDN  CDJ  CCV     0.00   0.0  0
 Q4I  CONST_46   NBZ  CCZ  CBK  CCV     0.00   0.0  0
 Q4I  CONST_47   CBF  CDJ  CDN  NBZ   180.00   0.0  0
 Q4I  CONST_48   CBA  CDD  CDN  NBZ   180.00   0.0  0
 Q4I  CONST_49   CAR  CBF  CDJ  CDN     0.00   0.0  0
 Q4I  CONST_50   CAR  CBA  CDD  CDN     0.00   0.0  0
 Q4I  CONST_51   CBA  CAR  CBF  CDJ     0.00   0.0  0
 Q4I  CONST_52   CBA  CDD  CDN  CDJ     0.00   0.0  0
 Q4I  CONST_53   CDD  CBA  CAR  CBF     0.00   0.0  0
 Q4I  CONST_54   CDD  CDN  CDJ  CBF     0.00   0.0  0
 Q4I  CONST_55   CDC  CDP  NCA  CDB   180.00   0.0  0
 Q4I  CONST_56   CDM  CDP  NCA  CDB     0.00   0.0  0
 Q4I  CONST_57   CDM  CDI  CBN  CDB     0.00   0.0  0
 Q4I  CONST_58   CDP  NCA  CDB  CBN     0.00   0.0  0
 Q4I  CONST_59   CDP  CDM  CDI  CBN     0.00   0.0  0
 Q4I  CONST_60   CBI  CDM  CDI  CBN   180.00   0.0  0
 Q4I  CONST_61   NCA  CDB  CBN  CDI     0.00   0.0  0
 Q4I  CONST_62   NCA  CDP  CDM  CDI     0.00   0.0  0
 Q4I  CONST_63   CDC  CDP  CDM  CDI   180.00   0.0  0
 Q4I  CONST_64   CAS  CBI  CDM  CDI   180.00   0.0  0
 Q4I  CONST_65   CAZ  CDC  CDP  NCA   180.00   0.0  0
 Q4I  CONST_66   CBI  CDM  CDP  NCA   180.00   0.0  0
 Q4I  CONST_67   CAS  CAZ  CDC  CDP     0.00   0.0  0
 Q4I  CONST_68   CAS  CBI  CDM  CDP     0.00   0.0  0
 Q4I  CONST_69   CAZ  CDC  CDP  CDM     0.00   0.0  0
 Q4I  CONST_70   CAZ  CAS  CBI  CDM     0.00   0.0  0
 Q4I  CONST_71   CDC  CDP  CDM  CBI     0.00   0.0  0
 Q4I  CONST_72   CDC  CAZ  CAS  CBI     0.00   0.0  0
 Q4I  CONST_73   CAV  CCT  CBJ  CCU     0.00   0.0  0
 Q4I  CONST_74   CAV  CAQ  CAW  CCU     0.00   0.0  0
 Q4I  CONST_75   CAQ  CAV  CCT  CBJ     0.00   0.0  0
 Q4I  CONST_76   CAQ  CAW  CCU  CBJ     0.00   0.0  0
 Q4I  CONST_77   CCT  CAV  CAQ  CAW     0.00   0.0  0
 Q4I  CONST_78   CCT  CBJ  CCU  CAW     0.00   0.0  0
 Q4I  CONST_79   CCX  CBE  CAY  CCW     0.00   0.0  0
 Q4I  CONST_80   CCX  CBD  CAX  CCW     0.00   0.0  0
 Q4I  CONST_81   CBE  CCX  CBD  CAX     0.00   0.0  0
 Q4I  CONST_82   CBE  CAY  CCW  CAX     0.00   0.0  0
 Q4I  CONST_83   CAY  CBE  CCX  CBD     0.00   0.0  0
 Q4I  CONST_84   CAY  CCW  CAX  CBD     0.00   0.0  0
 Q4I  CONST_85   CCY  CBL  CDH  OCK   180.00   0.0  0
 Q4I  CONST_86   CDO  CDL  CDH  OCK   180.00   0.0  0
 Q4I  CONST_87   CBH  CDL  CDH  OCK     0.00   0.0  0
 Q4I  CONST_88   CCN  CCY  CBL  CDH   180.00   0.0  0
 Q4I  CONST_89   CDO  NBY  CCY  CCN   180.00   0.0  0
 Q4I  CONST_90   NCH  CDE  CDO  NBY     0.00   0.0  0
 Q4I  CONST_91   NCH  CDE  CDO  CDL   180.00   0.0  0
 Q4I  CONST_92   NCH  CDE  CBB  CAU   180.00   0.0  0
 Q4I  CONST_93   CDQ  NCB  CDA  CCR   180.00   0.0  0
 Q4I  CONST_94   CDG  CBM  CDA  CCR   180.00   0.0  0
 Q4I  CONST_95   OCJ  CDG  CBM  CDA   180.00   0.0  0
 Q4I  CONST_96   CDQ  CDK  CDG  OCJ   180.00   0.0  0
 Q4I  CONST_97   CBG  CDK  CDG  OCJ     0.00   0.0  0
 Q4I  CONST_98   NCF  CDF  CDQ  NCB     0.00   0.0  0
 Q4I  CONST_99   NCF  CDF  CDQ  CDK   180.00   0.0  0
 Q4I  CONST_100  NCF  CDF  CBC  CAT   180.00   0.0  0
 Q4I  CONST_101  CCV  CBK  CCZ  CCQ   180.00   0.0  0
 Q4I  CONST_102  CDN  NBZ  CCZ  CCQ   180.00   0.0  0
 Q4I  CONST_103  OAP  CCV  CBK  CCZ   180.00   0.0  0
 Q4I  CONST_104  CBF  CDJ  CCV  OAP     0.00   0.0  0
 Q4I  CONST_105  CDN  CDJ  CCV  OAP   180.00   0.0  0
 Q4I  CONST_106  NCG  CDD  CDN  NBZ     0.00   0.0  0
 Q4I  CONST_107  NCG  CDD  CDN  CDJ   180.00   0.0  0
 Q4I  CONST_108  NCG  CDD  CBA  CAR   180.00   0.0  0
 Q4I  CONST_109  CDP  NCA  CDB  CCS   180.00   0.0  0
 Q4I  CONST_110  CDI  CBN  CDB  CCS   180.00   0.0  0
 Q4I  CONST_111  OCL  CDI  CBN  CDB   180.00   0.0  0
 Q4I  CONST_112  CDP  CDM  CDI  OCL   180.00   0.0  0
 Q4I  CONST_113  CBI  CDM  CDI  OCL     0.00   0.0  0
 Q4I  CONST_114  NCE  CDC  CDP  NCA     0.00   0.0  0
 Q4I  CONST_115  NCE  CDC  CDP  CDM   180.00   0.0  0
 Q4I  CONST_116  NCE  CDC  CAZ  CAS   180.00   0.0  0
 Q4I  CONST_117  CCT  CBJ  CCU  OCI   180.00   0.0  0
 Q4I  CONST_118  CAQ  CAW  CCU  OCI   180.00   0.0  0
 Q4I  CONST_119  CBV  CCT  CBJ  CCU   180.00   0.0  0
 Q4I  CONST_120  CBV  CCT  CAV  CAQ   180.00   0.0  0
 Q4I  CONST_121  CBE  CAY  CCW  CCP   180.00   0.0  0
 Q4I  CONST_122  CBD  CAX  CCW  CCP   180.00   0.0  0
 Q4I  CONST_123  SDS  CCX  CBD  CAX   180.00   0.0  0
 Q4I  CONST_124  CAY  CBE  CCX  SDS   180.00   0.0  0
 Q4I  CONST_125  H5   CBH  CDL  CDH     0.00   0.0  0
 Q4I  CONST_126  H3   CBL  CCY  NBY   180.00   0.0  0
 Q4I  CONST_127  H7   CBB  CDE  CDO   180.00   0.0  0
 Q4I  CONST_128  H6   CAU  CBH  CDL   180.00   0.0  0
 Q4I  CONST_129  H10  CBG  CDK  CDG     0.00   0.0  0
 Q4I  CONST_130  H9   CBM  CDA  NCB   180.00   0.0  0
 Q4I  CONST_131  H12  CBC  CDF  CDQ   180.00   0.0  0
 Q4I  CONST_132  H11  CAT  CBG  CDK   180.00   0.0  0
 Q4I  CONST_133  H16  CBF  CDJ  CCV     0.00   0.0  0
 Q4I  CONST_134  H14  CBK  CCZ  NBZ   180.00   0.0  0
 Q4I  CONST_135  H18  CBA  CDD  CDN   180.00   0.0  0
 Q4I  CONST_136  H17  CAR  CBF  CDJ   180.00   0.0  0
 Q4I  CONST_137  H30  CBI  CDM  CDI     0.00   0.0  0
 Q4I  CONST_138  H20  CBN  CDB  NCA   180.00   0.0  0
 Q4I  CONST_139  H32  CAZ  CDC  CDP   180.00   0.0  0
 Q4I  CONST_140  H31  CAS  CBI  CDM   180.00   0.0  0
 Q4I  CONST_141  H45  CAQ  CAW  CCU   180.00   0.0  0
 Q4I  CONST_142  H46  CAV  CCT  CBJ   180.00   0.0  0
 Q4I  CONST_143  H44  CAW  CCU  CBJ   180.00   0.0  0
 Q4I  CONST_144  H43  CBJ  CCU  CAW   180.00   0.0  0
 Q4I  CONST_145  H54  CBE  CAY  CCW   180.00   0.0  0
 Q4I  CONST_146  H51  CBD  CAX  CCW   180.00   0.0  0
 Q4I  CONST_147  H55  CAY  CCW  CAX   180.00   0.0  0
 Q4I  CONST_148  H50  CAX  CBD  CCX   180.00   0.0  0
 Q4I  CONST_149  CDA  CCR  NCH  CDE   180.00   0.0  0
 Q4I  CONST_150  CCZ  CCQ  NCF  CDF   180.00   0.0  0
 Q4I  CONST_151  CDB  CCS  NCG  CDD   180.00   0.0  0
 Q4I  CONST_152  CCR  NCH  CDE  CDO   180.00   0.0  0
 Q4I  CONST_153  CCR  NCH  CDE  CBB     0.00   0.0  0
 Q4I  CONST_154  CCQ  NCF  CDF  CDQ   180.00   0.0  0
 Q4I  CONST_155  CCQ  NCF  CDF  CBC     0.00   0.0  0
 Q4I  CONST_156  CCS  NCG  CDD  CDN   180.00   0.0  0
 Q4I  CONST_157  CCS  NCG  CDD  CBA     0.00   0.0  0
 Q4I  CONST_158  CCO  NCE  CDC  CDP   180.00   0.0  0
 Q4I  CONST_159  CCO  NCE  CDC  CAZ     0.00   0.0  0
 Q4I  CONST_160  H8   NCH  CDE  CDO     0.00   0.0  0
 Q4I  CONST_161  H13  NCF  CDF  CDQ     0.00   0.0  0
 Q4I  CONST_162  H19  NCG  CDD  CDN     0.00   0.0  0
 Q4I  CONST_163  H33  NCE  CDC  CDP     0.00   0.0  0
 Q4I  CONST_164  OAJ  CCR  NCH  CDE     0.00   0.0  0
 Q4I  CONST_165  OAI  CCQ  NCF  CDF     0.00   0.0  0
 Q4I  CONST_166  OAK  CCS  NCG  CDD     0.00   0.0  0
 Q4I  CONST_167  OAG  CCO  NCE  CDC     0.00   0.0  0
 Q4I  CONST_168  CCW  CCP  NCD  CBV   180.00   0.0  0
 Q4I  CONST_169  NCC  CCO  NCE  CDC   180.00   0.0  0
 Q4I  CONST_170  H49  NCD  CCP  CCW     0.00   0.0  0
 Q4I  CONST_171  CBS  NCC  CCO  OAG     0.00   0.0  0
 Q4I  CONST_172  OAH  CCP  NCD  CBV     0.00   0.0  0
 Q4I  CONST_173  CBS  NCC  CCO  NCE   180.00   0.0  0
 Q4I  CONST_174  H34  NCC  CCO  OAG   180.00   0.0  0
 Q4I  Var_01     CBL  CDH  OCK  CBW     0.40  30.0  2
 Q4I  Var_02     OAF  CCN  CCY  CBL    -1.94  30.0  2
 Q4I  Var_03     NCB  CDA  CCR  NCH    12.51  30.0  2
 Q4I  Var_04     CBK  CCZ  CCQ  NCF  -161.14  30.0  2
 Q4I  Var_05     NCA  CDB  CCS  NCG    17.25  30.0  2
 Q4I  Var_06     CDM  CDI  OCL  CBX   178.82  30.0  3
 Q4I  Var_07     CBJ  CCU  OCI  CBU   175.61  30.0  1
 Q4I  Var_08     NCD  CBV  CCT  CBJ  -168.65  30.0  1
 Q4I  Var_09     CAY  CCW  CCP  NCD   147.83  30.0  2
 Q4I  Var_10     OAM  SDS  CCX  CBD   141.33  30.0  2
 Q4I  Var_11     CBP  CBT  OCJ  CDG  -174.00  30.0  3
 Q4I  Var_12     CDR  CBX  OCL  CDI    81.87  30.0  3
 Q4I  Var_13     CCP  NCD  CBV  CCT    78.13  30.0  2
 Q4I  Var_14     H1   CBW  OCK  CDH    57.75  30.0  1
 Q4I  Var_15     H41  CBU  OCI  CCU  -158.66  30.0  3
 Q4I  Var_16     H52  NAD  SDS  CCX    75.73  30.0  3
 Q4I  Var_17     OAN  CCM  CBW  OCK    -2.35  30.0  3
 Q4I  Var_18     CBO  CBP  CBT  OCJ    62.66  30.0  3
 Q4I  Var_19     CAA  CDR  CBX  OCL   178.88  30.0  3
 Q4I  Var_20     CBQ  CBS  NCC  CCO  -163.85  30.0  3
 Q4I  Var_21     CBR  CBQ  CBS  NCC  -173.99  30.0  2
 Q4I  Var_22     CBU  CBR  CBQ  CBS  -177.78  30.0  1
 Q4I  Var_23     OCI  CBU  CBR  CBQ    64.39  30.0  2
 Q4I  Var_24     NAC  CBO  CBP  CBT   175.80  30.0  1
 Q4I  Var_25     H24  CAA  CDR  CBX   178.28  30.0  3
 Q4I  Var_26     H27  CAB  CDR  CBX   178.67  30.0  3
 Q4I  Var_27     H63  NAC  CBO  CBP   175.83  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
 Q4I  plan-1   OCI  0.020
 Q4I  plan-1   CCU  0.020
 Q4I  plan-1   CBJ  0.020
 Q4I  plan-1   CAW  0.020
 Q4I  plan-1   CAQ  0.020
 Q4I  plan-1   CAV  0.020
 Q4I  plan-1   CCT  0.020
 Q4I  plan-1   CBV  0.020
 Q4I  plan-1   H43  0.020
 Q4I  plan-1   H44  0.020
 Q4I  plan-1   H45  0.020
 Q4I  plan-1   H46  0.020
 Q4I  plan-2   CDC  0.020
 Q4I  plan-2   NCE  0.020
 Q4I  plan-2   CCO  0.020
 Q4I  plan-2   OAG  0.020
 Q4I  plan-2   NCC  0.020
 Q4I  plan-2   CBS  0.020
 Q4I  plan-2   H33  0.020
 Q4I  plan-2   H34  0.020
 Q4I  plan-3   CBV  0.020
 Q4I  plan-3   NCD  0.020
 Q4I  plan-3   CCP  0.020
 Q4I  plan-3   OAH  0.020
 Q4I  plan-3   CCW  0.020
 Q4I  plan-3   H49  0.020
 Q4I  plan-4   CCP  0.020
 Q4I  plan-4   CCW  0.020
 Q4I  plan-4   CAX  0.020
 Q4I  plan-4   CBD  0.020
 Q4I  plan-4   CCX  0.020
 Q4I  plan-4   SDS  0.020
 Q4I  plan-4   CBE  0.020
 Q4I  plan-4   CAY  0.020
 Q4I  plan-4   H50  0.020
 Q4I  plan-4   H51  0.020
 Q4I  plan-4   H54  0.020
 Q4I  plan-4   H55  0.020
 Q4I  plan-5   CCM  0.020
 Q4I  plan-5   CBW  0.020
 Q4I  plan-5   OAE  0.020
 Q4I  plan-5   OAN  0.020
 Q4I  plan-6   CCY  0.020
 Q4I  plan-6   CCN  0.020
 Q4I  plan-6   OAF  0.020
 Q4I  plan-6   OAO  0.020
 Q4I  plan-7   OCK  0.020
 Q4I  plan-7   CDH  0.020
 Q4I  plan-7   CBL  0.020
 Q4I  plan-7   CCY  0.020
 Q4I  plan-7   CCN  0.020
 Q4I  plan-7   NBY  0.020
 Q4I  plan-7   CDO  0.020
 Q4I  plan-7   CDL  0.020
 Q4I  plan-7   CBH  0.020
 Q4I  plan-7   CAU  0.020
 Q4I  plan-7   CBB  0.020
 Q4I  plan-7   CDE  0.020
 Q4I  plan-7   NCH  0.020
 Q4I  plan-7   H3   0.020
 Q4I  plan-7   H5   0.020
 Q4I  plan-7   H6   0.020
 Q4I  plan-7   H7   0.020
 Q4I  plan-8   CCR  0.020
 Q4I  plan-8   CDA  0.020
 Q4I  plan-8   CBM  0.020
 Q4I  plan-8   CDG  0.020
 Q4I  plan-8   OCJ  0.020
 Q4I  plan-8   NCB  0.020
 Q4I  plan-8   CDQ  0.020
 Q4I  plan-8   CDK  0.020
 Q4I  plan-8   CBG  0.020
 Q4I  plan-8   CAT  0.020
 Q4I  plan-8   CBC  0.020
 Q4I  plan-8   CDF  0.020
 Q4I  plan-8   NCF  0.020
 Q4I  plan-8   H9   0.020
 Q4I  plan-8   H10  0.020
 Q4I  plan-8   H11  0.020
 Q4I  plan-8   H12  0.020
 Q4I  plan-9   CCQ  0.020
 Q4I  plan-9   CCZ  0.020
 Q4I  plan-9   CBK  0.020
 Q4I  plan-9   CCV  0.020
 Q4I  plan-9   OAP  0.020
 Q4I  plan-9   NBZ  0.020
 Q4I  plan-9   CDN  0.020
 Q4I  plan-9   CDJ  0.020
 Q4I  plan-9   CBF  0.020
 Q4I  plan-9   CAR  0.020
 Q4I  plan-9   CBA  0.020
 Q4I  plan-9   CDD  0.020
 Q4I  plan-9   NCG  0.020
 Q4I  plan-9   H14  0.020
 Q4I  plan-9   H16  0.020
 Q4I  plan-9   H17  0.020
 Q4I  plan-9   H18  0.020
 Q4I  plan-10  CCS  0.020
 Q4I  plan-10  CDB  0.020
 Q4I  plan-10  CBN  0.020
 Q4I  plan-10  CDI  0.020
 Q4I  plan-10  OCL  0.020
 Q4I  plan-10  NCA  0.020
 Q4I  plan-10  CDP  0.020
 Q4I  plan-10  CDM  0.020
 Q4I  plan-10  CBI  0.020
 Q4I  plan-10  CAS  0.020
 Q4I  plan-10  CAZ  0.020
 Q4I  plan-10  CDC  0.020
 Q4I  plan-10  NCE  0.020
 Q4I  plan-10  H20  0.020
 Q4I  plan-10  H30  0.020
 Q4I  plan-10  H31  0.020
 Q4I  plan-10  H32  0.020
 Q4I  plan-11  CDE  0.020
 Q4I  plan-11  NCH  0.020
 Q4I  plan-11  CCR  0.020
 Q4I  plan-11  OAJ  0.020
 Q4I  plan-11  CDA  0.020
 Q4I  plan-11  H8   0.020
 Q4I  plan-12  CDF  0.020
 Q4I  plan-12  NCF  0.020
 Q4I  plan-12  CCQ  0.020
 Q4I  plan-12  OAI  0.020
 Q4I  plan-12  CCZ  0.020
 Q4I  plan-12  H13  0.020
 Q4I  plan-13  CDD  0.020
 Q4I  plan-13  NCG  0.020
 Q4I  plan-13  CCS  0.020
 Q4I  plan-13  OAK  0.020
 Q4I  plan-13  CDB  0.020
 Q4I  plan-13  H19  0.020

