# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  1 01:20:57 2022
#   Inital geometry file: a 330 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@]3(CCCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O)OCc8ccccc8
#
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
 BJW  BJW  '4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid'  ligand  141  80  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BJW
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
 BJW  C1   C  CR5    0   0.487  -16.9736  31.8523   1.6136
 BJW  C2   C  CR5    0  -0.011  -18.2177  31.4803   1.1285
 BJW  C3   C  C      0   0.458  -19.1857  32.4985   1.0500
 BJW  C4   C  CR15   0   0.107  -17.0456  29.7248   1.1109
 BJW  N1   N  N      0  -0.472  -18.8340  33.7288   1.4409
 BJW  N2   N  N      0  -0.454  -16.6086  33.0708   2.0047
 BJW  C5   C  C1     0  -0.301   -3.4841  26.9316   1.1310
 BJW  C6   C  C1     0  -0.282   -2.6847  27.4358   2.1391
 BJW  C7   C  C1     0  -0.264   -2.1488  26.5997   3.1324
 BJW  C8   C  C1     0  -0.376   -2.4028  25.2419   3.1337
 BJW  C9   C  CR5    0   0.025   -3.2089  24.7015   2.1246
 BJW  C10  C  CR5    0   0.355   -3.7395  25.5610   1.1370
 BJW  N3   N  NR15   0  -0.689   -4.4793  24.7930   0.2858
 BJW  C11  C  CR15   0  -0.073   -4.4344  23.4909   0.6967
 BJW  C12  C  CR5    0   0.001   -3.6665  23.3777   1.8205
 BJW  C13  C  CH2    0  -0.528   -3.4233  22.1422   2.6172
 BJW  C14  C  CH1    0  -0.202   -4.1512  22.1725   3.9706
 BJW  C15  C  C      0   0.576   -5.6508  22.3739   3.7396
 BJW  O1   O  O      0  -0.496   -6.3244  21.4603   3.2820
 BJW  N4   N  NH1    0  -0.633   -6.1181  23.5843   4.0573
 BJW  C16  C  CH1    0  -0.077   -7.4907  24.0487   3.8733
 BJW  C17  C  CH3    0  -0.672   -8.4749  23.3019   4.7666
 BJW  C18  C  CH3    0  -0.675   -7.9175  24.0467   2.4093
 BJW  C19  C  C      0   0.536   -3.6095  20.8660   5.9847
 BJW  O2   O  O      0  -0.478   -3.3435  21.8324   6.6795
 BJW  C20  C  CH1    0  -0.155   -3.6430  19.4511   6.5661
 BJW  N6   N  NH1    0  -0.675   -2.4845  19.2131   7.3882
 BJW  C21  C  C      0   0.765   -1.2448  19.2728   6.8708
 BJW  O3   O  O      0  -0.513   -1.0010  19.5304   5.7091
 BJW  O4   O  O2     0  -0.478   -0.3170  19.0064   7.7943
 BJW  C22  C  CH2    0  -0.239    1.0503  19.0407   7.3665
 BJW  C23  C  C      0   0.075    1.8846  18.6237   8.5388
 BJW  C24  C  C1     0  -0.286    2.2892  19.5581   9.4880
 BJW  C25  C  C1     0  -0.240    3.0406  19.1666  10.5873
 BJW  C26  C  C1     0  -0.260    3.3939  17.8327  10.7479
 BJW  C27  C  C1     0  -0.240    2.9942  16.8940   9.8058
 BJW  C28  C  C1     0  -0.290    2.2413  17.2893   8.7085
 BJW  C29  C  CH2    0  -0.464   -4.9045  19.2768   7.4142
 BJW  C30  C  CH2    0  -0.443   -6.2024  19.4742   6.6420
 BJW  C31  C  CH2    0  -0.440   -7.4240  19.1975   7.5070
 BJW  C32  C  CH2    0  -0.256   -8.7274  19.3927   6.7475
 BJW  N7   N  NH1    0  -0.637   -9.8554  19.1368   7.6227
 BJW  C33  C  CT     0   0.268  -11.1586  19.4632   7.1978
 BJW  C34  C  CH2    0  -0.431  -12.2036  18.8810   8.1525
 BJW  C35  C  CH2    0  -0.425  -12.3024  17.3578   8.1497
 BJW  C36  C  CH2    0  -0.576  -13.4304  16.8645   9.0442
 BJW  C37  C  C      0   0.407  -14.8633  17.1756   8.5602
 BJW  O5   O  O      0  -0.605  -15.0241  17.4235   7.3466
 BJW  O6   O  OC    -1  -0.616  -15.7561  17.1149   9.4293
 BJW  O7   O  O2     0  -0.465  -11.3944  19.0792   5.8630
 BJW  S1   S  S2     0  -0.020  -11.3548  21.3221   7.1497
 BJW  C38  C  CH1    0  -0.099  -12.4328  21.2466   5.6919
 BJW  O8   O  O2     0  -0.475  -11.9286  21.9703   4.6030
 BJW  C39  C  CH1    0  -0.068  -12.4726  19.7546   5.2788
 BJW  C40  C  CH1    0   0.035  -12.2433  19.8501   3.7653
 BJW  O9   O  OH1    0  -0.655  -11.6347  18.7459   3.1702
 BJW  C41  C  CH1    0  -0.002  -11.3369  21.0743   3.6818
 BJW  C42  C  CH2    0  -0.179  -11.1862  21.7272   2.3299
 BJW  O10  O  O2     0  -0.629  -12.4471  22.0402   1.7845
 BJW  P1   P  P      0   1.356  -12.6314  23.1663   0.5972
 BJW  O11  O  OP    -1  -0.778  -13.6720  22.6307  -0.3319
 BJW  O12  O  O      0  -0.799  -11.2964  23.6228   0.0987
 BJW  O13  O  O2     0  -0.744  -13.3914  24.3640   1.4389
 BJW  P2   P  P      0   1.363  -12.8147  25.4703   2.5065
 BJW  O14  O  OP    -1  -0.785  -13.9604  25.7932   3.4150
 BJW  O15  O  O      0  -0.767  -11.4730  25.0853   3.0389
 BJW  O16  O  O2     0  -0.621  -12.5245  26.7418   1.5031
 BJW  C44  C  CR15   0  -0.031  -13.1809  29.0279   1.5630
 BJW  O17  O  O      0  -0.497  -14.1141  29.9617   1.0066
 BJW  C45  C  CR15   0  -0.047  -13.2308  29.2351   3.0811
 BJW  O18  O  OH1    0  -0.669  -12.3828  30.2718   3.5062
 BJW  C46  C  CR15   0  -0.015  -14.6741  29.6999   3.2571
 BJW  O19  O  OH1    0  -0.652  -14.9702  30.4409   4.3980
 BJW  C47  C  CR15   0   0.210  -14.8563  30.5753   2.0199
 BJW  N8   N  NR5    0  -0.538  -16.2277  30.7089   1.5978
 BJW  N9   N  N      0  -0.447  -18.2398  30.1447   0.8173
 BJW  C48  C  C1     0   0.044  -17.5969  33.9395   1.8822
 BJW  N10  N  NH2    0  -0.816  -20.4249  32.2859   0.6044
 BJW  H1   H  HCR5   0   0.301  -16.6980  28.7095   0.9877
 BJW  H4   H  H      0   0.243   -1.5263  27.0299   3.9063
 BJW  H5   H  H      0   0.241   -1.9785  24.6079   3.9034
 BJW  H6   H  HNR5   0   0.407   -4.9744  25.1261  -0.5246
 BJW  H7   H  HCR5   0   0.281   -4.9670  22.7247   0.1546
 BJW  H10  H  HCH1   0   0.275   -3.7412  22.9789   4.5792
 BJW  H11  H  HNH1   0   0.401   -5.4592  24.2534   4.4202
 BJW  H12  H  HCH1   0   0.244   -7.4674  25.0876   4.2072
 BJW  H13  H  HCH3   0   0.229   -8.1590  23.3330   5.8099
 BJW  H14  H  HCH3   0   0.229   -9.4594  23.7641   4.6991
 BJW  H15  H  HCH3   0   0.233   -8.5762  22.2580   4.4725
 BJW  H16  H  HCH3   0   0.232   -7.2095  24.6061   1.7964
 BJW  H17  H  HCH3   0   0.228   -7.9905  23.0356   2.0119
 BJW  H18  H  HCH3   0   0.233   -8.8961  24.5172   2.3117
 BJW  H20  H  HCH1   0   0.266   -3.6720  18.7200   5.7503
 BJW  H21  H  HNH1   0   0.405   -2.6077  19.0248   8.3709
 BJW  H22  H  HCH2   0   0.248    1.2003  18.3601   6.5262
 BJW  H23  H  HCH2   0   0.246    1.3124  20.0492   7.0387
 BJW  H24  H  H      0   0.254    2.0203  20.6006   9.3636
 BJW  H25  H  H      0   0.256    3.3522  19.9025  11.3172
 BJW  H26  H  H      0   0.257    3.9830  17.5268  11.6029
 BJW  H27  H  H      0   0.256    3.2703  15.8541   9.9237
 BJW  H28  H  H      0   0.254    1.9342  16.5546   7.9734
 BJW  H29  H  HCH2   0   0.252   -4.8859  18.2684   7.8377
 BJW  H30  H  HCH2   0   0.239   -4.8670  19.9728   8.2581
 BJW  H31  H  HCH2   0   0.233   -6.2660  20.4977   6.2628
 BJW  H32  H  HCH2   0   0.224   -6.2124  18.8187   5.7654
 BJW  H33  H  HCH2   0   0.220   -7.3752  18.1728   7.8913
 BJW  H34  H  HCH2   0   0.221   -7.4156  19.8573   8.3795
 BJW  H35  H  HCH2   0   0.226   -8.7902  20.4246   6.3926
 BJW  H36  H  HCH2   0   0.205   -8.7254  18.7549   5.8543
 BJW  H37  H  HNH1   0   0.367   -9.8151  18.2049   8.0137
 BJW  H39  H  HCH2   0   0.237  -11.9732  19.2400   9.1594
 BJW  H40  H  HCH2   0   0.244  -13.1803  19.2970   7.9015
 BJW  H41  H  HCH2   0   0.217  -12.4623  16.9962   7.1329
 BJW  H42  H  HCH2   0   0.211  -11.3631  16.9138   8.4935
 BJW  H43  H  HCH2   0   0.230  -13.3539  15.7749   9.1417
 BJW  H44  H  HCH2   0   0.207  -13.3007  17.2532  10.0592
 BJW  H46  H  HCH1   0   0.277  -13.4170  21.6454   5.9389
 BJW  H47  H  HCH1   0   0.259  -13.4266  19.2888   5.5495
 BJW  H48  H  HCH1   0   0.232  -13.2069  20.0911   3.2987
 BJW  H49  H  HOH1   0   0.457  -12.2968  18.0630   3.0277
 BJW  H50  H  HCH1   0   0.225  -10.3234  20.7913   4.0075
 BJW  H51  H  HCH2   0   0.207  -10.6407  21.0288   1.6852
 BJW  H52  H  HCH2   0   0.239  -10.5619  22.6153   2.4402
 BJW  H57  H  HCR5   0   0.250  -12.1826  29.2649   1.1786
 BJW  H58  H  HCR5   0   0.253  -13.0371  28.3048   3.6247
 BJW  H59  H  HOH1   0   0.454  -11.4727  29.9991   3.3518
 BJW  H60  H  HCR5   0   0.244  -15.3199  28.8144   3.1721
 BJW  H61  H  HOH1   0   0.461  -15.0233  29.8456   5.1522
 BJW  H62  H  HCR5   0   0.257  -14.5020  31.5924   2.2238
 BJW  H63  H  H      0   0.249  -17.3761  34.9591   2.1805
 BJW  H64  H  HNH2   0   0.402  -21.0894  33.0399   0.5750
 BJW  H65  H  HNH2   0   0.410  -20.7250  31.3721   0.3140
 BJW  H8   H  HCH2   0   0.257   -2.3567  22.0047   2.8147
 BJW  H2   H  H      0   0.256   -3.8961  27.5776   0.3659
 BJW  C43  C  CH2    0  -0.176  -13.5505  27.6214   1.1063
 BJW  N5   N  NH1    0  -0.622   -3.9412  20.9394   4.6855
 BJW  H9   H  HCH2   0   0.252   -3.7570  21.2660   2.0556
 BJW  H3   H  H      0   0.246   -2.4669  28.4958   2.1639
 BJW  H19  H  HNH1   0   0.400   -4.1573  20.0848   4.1948
 BJW  H55  H  HCH2   0   0.214  -14.5254  27.3343   1.5128
 BJW  H56  H  HCH2   0   0.229  -13.6360  27.6117   0.0152

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
 BJW  C48  N1   aromatic  1.330  0.020  1.330
 BJW  C48  N2   aromatic  1.321  0.020  1.321
 BJW  N1   C3   aromatic  1.338  0.020  1.338
 BJW  N2   C1   aromatic  1.331  0.020  1.331
 BJW  C3   N10  single    1.334  0.020  1.334
 BJW  C3   C2   aromatic  1.407  0.020  1.407
 BJW  C1   C2   aromatic  1.386  0.020  1.386
 BJW  C1   N8   aromatic  1.365  0.020  1.365
 BJW  C2   N9   aromatic  1.372  0.020  1.372
 BJW  O18  C45  single    1.405  0.020  1.405
 BJW  O19  C46  single    1.392  0.020  1.392
 BJW  C47  N8   single    1.441  0.020  1.441
 BJW  C47  O17  single    1.398  0.020  1.398
 BJW  C47  C46  single    1.527  0.020  1.527
 BJW  N8   C4   aromatic  1.369  0.020  1.369
 BJW  O17  C44  single    1.433  0.020  1.433
 BJW  C46  C45  single    1.526  0.020  1.526
 BJW  C45  C44  single    1.533  0.020  1.533
 BJW  N9   C4   aromatic  1.300  0.020  1.300
 BJW  C44  C43  single    1.524  0.020  1.524
 BJW  O12  P1   deloc     1.496  0.020  1.496
 BJW  C43  O16  single    1.408  0.020  1.408
 BJW  O16  P2   single    1.646  0.020  1.646
 BJW  O11  P1   deloc     1.494  0.020  1.494
 BJW  P1   O13  single    1.649  0.020  1.649
 BJW  P1   O10  single    1.647  0.020  1.647
 BJW  C42  O10  single    1.409  0.020  1.409
 BJW  C42  C41  single    1.509  0.020  1.509
 BJW  O13  P2   single    1.642  0.020  1.642
 BJW  P2   O15  deloc     1.494  0.020  1.494
 BJW  P2   O14  deloc     1.497  0.020  1.497
 BJW  O1   C15  double    1.224  0.020  1.224
 BJW  O3   C21  double    1.215  0.020  1.215
 BJW  O9   C40  single    1.394  0.020  1.394
 BJW  C41  C40  single    1.525  0.020  1.525
 BJW  C41  O8   single    1.415  0.020  1.415
 BJW  C22  O4   single    1.433  0.020  1.433
 BJW  C22  C23  single    1.498  0.020  1.498
 BJW  C18  C16  single    1.525  0.020  1.525
 BJW  C21  O4   single    1.336  0.020  1.336
 BJW  C21  N6   single    1.345  0.020  1.345
 BJW  C17  C16  single    1.525  0.020  1.525
 BJW  C40  C39  single    1.534  0.020  1.534
 BJW  C28  C23  aromatic  1.392  0.020  1.392
 BJW  C28  C27  aromatic  1.388  0.020  1.388
 BJW  C15  C14  single    1.531  0.020  1.531
 BJW  C15  N4   single    1.336  0.020  1.336
 BJW  N5   C14  single    1.441  0.020  1.441
 BJW  N5   C19  single    1.343  0.020  1.343
 BJW  C20  N6   single    1.440  0.020  1.440
 BJW  C20  C19  single    1.530  0.020  1.530
 BJW  C20  C29  single    1.530  0.020  1.530
 BJW  C13  C14  single    1.537  0.020  1.537
 BJW  C13  C12  single    1.490  0.020  1.490
 BJW  C23  C24  aromatic  1.392  0.020  1.392
 BJW  C16  N4   single    1.461  0.020  1.461
 BJW  O8   C38  single    1.401  0.020  1.401
 BJW  C30  C29  single    1.523  0.020  1.523
 BJW  C30  C31  single    1.522  0.020  1.522
 BJW  C19  O2   double    1.220  0.020  1.220
 BJW  C11  C12  aromatic  1.366  0.020  1.366
 BJW  C11  N3   aromatic  1.366  0.020  1.366
 BJW  C27  C26  aromatic  1.389  0.020  1.389
 BJW  C12  C9   aromatic  1.433  0.020  1.433
 BJW  C39  O7   single    1.400  0.020  1.400
 BJW  C39  C38  single    1.549  0.020  1.549
 BJW  C32  C31  single    1.521  0.020  1.521
 BJW  C32  N7   single    1.450  0.020  1.450
 BJW  O7   C33  single    1.409  0.020  1.409
 BJW  C38  S1   single    1.815  0.020  1.815
 BJW  C24  C25  aromatic  1.388  0.020  1.388
 BJW  N3   C10  aromatic  1.364  0.020  1.364
 BJW  C26  C25  aromatic  1.389  0.020  1.389
 BJW  N7   C33  single    1.409  0.020  1.409
 BJW  C9   C10  aromatic  1.413  0.020  1.413
 BJW  C9   C8   aromatic  1.400  0.020  1.400
 BJW  C33  S1   single    1.870  0.020  1.870
 BJW  C33  C34  single    1.531  0.020  1.531
 BJW  C10  C5   aromatic  1.394  0.020  1.394
 BJW  C35  C34  single    1.526  0.020  1.526
 BJW  C35  C36  single    1.522  0.020  1.522
 BJW  C8   C7   aromatic  1.381  0.020  1.381
 BJW  O5   C37  deloc     1.249  0.020  1.249
 BJW  C5   C6   aromatic  1.382  0.020  1.382
 BJW  C36  C37  single    1.544  0.020  1.544
 BJW  C37  O6   deloc     1.247  0.020  1.247
 BJW  C7   C6   aromatic  1.405  0.020  1.405
 BJW  C4   H1   single    0.930  0.020  1.080
 BJW  C5   H2   single    0.930  0.020  1.080
 BJW  C6   H3   single    0.930  0.020  1.080
 BJW  C7   H4   single    0.930  0.020  1.080
 BJW  C8   H5   single    0.930  0.020  1.080
 BJW  N3   H6   single    0.860  0.020  1.020
 BJW  C11  H7   single    0.930  0.020  1.080
 BJW  C13  H8   single    0.970  0.020  1.090
 BJW  C13  H9   single    0.970  0.020  1.090
 BJW  C14  H10  single    0.970  0.020  1.090
 BJW  N4   H11  single    0.860  0.020  1.020
 BJW  C16  H12  single    0.970  0.020  1.090
 BJW  C17  H13  single    0.970  0.020  1.090
 BJW  C17  H14  single    0.970  0.020  1.090
 BJW  C17  H15  single    0.970  0.020  1.090
 BJW  C18  H16  single    0.970  0.020  1.090
 BJW  C18  H17  single    0.970  0.020  1.090
 BJW  C18  H18  single    0.970  0.020  1.090
 BJW  N5   H19  single    0.860  0.020  1.020
 BJW  C20  H20  single    0.970  0.020  1.090
 BJW  N6   H21  single    0.860  0.020  1.020
 BJW  C22  H22  single    0.970  0.020  1.090
 BJW  C22  H23  single    0.970  0.020  1.090
 BJW  C24  H24  single    0.930  0.020  1.080
 BJW  C25  H25  single    0.930  0.020  1.080
 BJW  C26  H26  single    0.930  0.020  1.080
 BJW  C27  H27  single    0.930  0.020  1.080
 BJW  C28  H28  single    0.930  0.020  1.080
 BJW  C29  H29  single    0.970  0.020  1.090
 BJW  C29  H30  single    0.970  0.020  1.090
 BJW  C30  H31  single    0.970  0.020  1.090
 BJW  C30  H32  single    0.970  0.020  1.090
 BJW  C31  H33  single    0.970  0.020  1.090
 BJW  C31  H34  single    0.970  0.020  1.090
 BJW  C32  H35  single    0.970  0.020  1.090
 BJW  C32  H36  single    0.970  0.020  1.090
 BJW  N7   H37  single    0.890  0.020  1.040
 BJW  C34  H39  single    0.970  0.020  1.090
 BJW  C34  H40  single    0.970  0.020  1.090
 BJW  C35  H41  single    0.970  0.020  1.090
 BJW  C35  H42  single    0.970  0.020  1.090
 BJW  C36  H43  single    0.970  0.020  1.090
 BJW  C36  H44  single    0.970  0.020  1.090
 BJW  C38  H46  single    0.970  0.020  1.090
 BJW  C39  H47  single    0.970  0.020  1.090
 BJW  C40  H48  single    0.970  0.020  1.090
 BJW  O9   H49  single    0.850  0.020  0.980
 BJW  C41  H50  single    0.970  0.020  1.090
 BJW  C42  H51  single    0.970  0.020  1.090
 BJW  C42  H52  single    0.970  0.020  1.090
 BJW  C43  H55  single    0.970  0.020  1.090
 BJW  C43  H56  single    0.970  0.020  1.090
 BJW  C44  H57  single    0.970  0.020  1.090
 BJW  C45  H58  single    0.970  0.020  1.090
 BJW  O18  H59  single    0.850  0.020  0.980
 BJW  C46  H60  single    0.970  0.020  1.090
 BJW  O19  H61  single    0.850  0.020  0.980
 BJW  C47  H62  single    0.970  0.020  1.090
 BJW  C48  H63  single    0.930  0.020  1.080
 BJW  N10  H64  single    0.860  0.020  1.020
 BJW  N10  H65  single    0.860  0.020  1.020

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
 BJW  N8   C1   N2   128.34  3.000
 BJW  N8   C1   C2   105.16  3.000
 BJW  N2   C1   C2   126.50  3.000
 BJW  N9   C2   C3   132.91  3.000
 BJW  N9   C2   C1   110.81  3.000
 BJW  C3   C2   C1   116.28  3.000
 BJW  N10  C3   N1   119.23  3.000
 BJW  N10  C3   C2   122.85  3.000
 BJW  N1   C3   C2   117.92  3.000
 BJW  H1   C4   N9   125.00  3.000
 BJW  H1   C4   N8   121.60  3.000
 BJW  N9   C4   N8   113.40  3.000
 BJW  C48  N1   C3   119.14  3.000
 BJW  C48  N2   C1   111.69  3.000
 BJW  H2   C5   C10  121.33  3.000
 BJW  H2   C5   C6   121.19  3.000
 BJW  C10  C5   C6   117.48  3.000
 BJW  H3   C6   C7   119.34  3.000
 BJW  H3   C6   C5   119.37  3.000
 BJW  C7   C6   C5   121.29  3.000
 BJW  H4   C7   C8   119.72  3.000
 BJW  H4   C7   C6   119.24  3.000
 BJW  C8   C7   C6   121.04  3.000
 BJW  H5   C8   C9   120.77  3.000
 BJW  H5   C8   C7   120.24  3.000
 BJW  C9   C8   C7   118.99  3.000
 BJW  C12  C9   C10  107.08  3.000
 BJW  C10  C9   C8   119.03  3.000
 BJW  C12  C9   C8   133.89  3.000
 BJW  N3   C10  C9   107.30  3.000
 BJW  C9   C10  C5   122.17  3.000
 BJW  N3   C10  C5   130.54  3.000
 BJW  H6   N3   C11  125.02  3.000
 BJW  H6   N3   C10  125.65  3.000
 BJW  C11  N3   C10  109.33  3.000
 BJW  H7   C11  C12  129.20  3.000
 BJW  H7   C11  N3   120.62  3.000
 BJW  C12  C11  N3   110.18  3.000
 BJW  C13  C12  C11  126.90  3.000
 BJW  C11  C12  C9   106.12  3.000
 BJW  C13  C12  C9   126.88  3.000
 BJW  H9   C13  H8   106.85  3.000
 BJW  H9   C13  C14  108.88  3.000
 BJW  H8   C13  C14  107.78  3.000
 BJW  H9   C13  C12  109.88  3.000
 BJW  H8   C13  C12  111.11  3.000
 BJW  C14  C13  C12  112.16  3.000
 BJW  H10  C14  N5   107.53  3.000
 BJW  H10  C14  C15  110.82  3.000
 BJW  N5   C14  C15  109.29  3.000
 BJW  H10  C14  C13  109.15  3.000
 BJW  N5   C14  C13  110.55  3.000
 BJW  C15  C14  C13  109.49  3.000
 BJW  N4   C15  O1   124.94  3.000
 BJW  N4   C15  C14  115.22  3.000
 BJW  O1   C15  C14  119.83  3.000
 BJW  H11  N4   C16  116.69  3.000
 BJW  H11  N4   C15  117.32  3.000
 BJW  C16  N4   C15  125.93  3.000
 BJW  H12  C16  C18  107.51  3.000
 BJW  H12  C16  C17  107.50  3.000
 BJW  C18  C16  C17  112.41  3.000
 BJW  H12  C16  N4   104.13  3.000
 BJW  C17  C16  N4   112.15  3.000
 BJW  C18  C16  N4   112.55  3.000
 BJW  H15  C17  H14  107.80  3.000
 BJW  H15  C17  H13  108.22  3.000
 BJW  H14  C17  H13  107.99  3.000
 BJW  H15  C17  C16  111.79  3.000
 BJW  H14  C17  C16  109.83  3.000
 BJW  H13  C17  C16  111.07  3.000
 BJW  H18  C18  H17  107.93  3.000
 BJW  H18  C18  H16  108.12  3.000
 BJW  H17  C18  H16  108.34  3.000
 BJW  H18  C18  C16  109.67  3.000
 BJW  H17  C18  C16  111.74  3.000
 BJW  H16  C18  C16  110.93  3.000
 BJW  C20  C19  O2   121.40  3.000
 BJW  O2   C19  N5   124.18  3.000
 BJW  C20  C19  N5   114.38  3.000
 BJW  H20  C20  C29  108.35  3.000
 BJW  H20  C20  N6   109.63  3.000
 BJW  C29  C20  N6   109.15  3.000
 BJW  H20  C20  C19  109.55  3.000
 BJW  C29  C20  C19  109.51  3.000
 BJW  N6   C20  C19  110.61  3.000
 BJW  H21  N6   C21  119.73  3.000
 BJW  H21  N6   C20  119.27  3.000
 BJW  C21  N6   C20  120.97  3.000
 BJW  O4   C21  O3   124.33  3.000
 BJW  O4   C21  N6   111.44  3.000
 BJW  O3   C21  N6   124.23  3.000
 BJW  C22  O4   C21  116.85  3.000
 BJW  H23  C22  H22  108.15  3.000
 BJW  H23  C22  C23  110.99  3.000
 BJW  H22  C22  C23  110.63  3.000
 BJW  H23  C22  O4   109.91  3.000
 BJW  H22  C22  O4   110.24  3.000
 BJW  C23  C22  O4   106.93  3.000
 BJW  C28  C23  C24  119.08  3.000
 BJW  C24  C23  C22  120.57  3.000
 BJW  C28  C23  C22  120.34  3.000
 BJW  H24  C24  C25  119.78  3.000
 BJW  H24  C24  C23  119.68  3.000
 BJW  C25  C24  C23  120.54  3.000
 BJW  H25  C25  C26  120.11  3.000
 BJW  H25  C25  C24  119.89  3.000
 BJW  C26  C25  C24  120.01  3.000
 BJW  H26  C26  C27  120.10  3.000
 BJW  H26  C26  C25  120.07  3.000
 BJW  C27  C26  C25  119.83  3.000
 BJW  H27  C27  C28  119.87  3.000
 BJW  H27  C27  C26  120.14  3.000
 BJW  C28  C27  C26  119.99  3.000
 BJW  H28  C28  C27  119.79  3.000
 BJW  H28  C28  C23  119.65  3.000
 BJW  C27  C28  C23  120.56  3.000
 BJW  H30  C29  H29  106.68  3.000
 BJW  H30  C29  C30  109.73  3.000
 BJW  H29  C29  C30  109.29  3.000
 BJW  H30  C29  C20  109.07  3.000
 BJW  H29  C29  C20  107.79  3.000
 BJW  C30  C29  C20  114.01  3.000
 BJW  H32  C30  H31  106.39  3.000
 BJW  H32  C30  C31  109.81  3.000
 BJW  H31  C30  C31  108.70  3.000
 BJW  H32  C30  C29  109.64  3.000
 BJW  H31  C30  C29  110.29  3.000
 BJW  C31  C30  C29  111.85  3.000
 BJW  H34  C31  H33  106.50  3.000
 BJW  H34  C31  C32  109.11  3.000
 BJW  H33  C31  C32  109.48  3.000
 BJW  H34  C31  C30  109.71  3.000
 BJW  H33  C31  C30  109.49  3.000
 BJW  C32  C31  C30  112.37  3.000
 BJW  H36  C32  H35  106.52  3.000
 BJW  H36  C32  N7   112.95  3.000
 BJW  H35  C32  N7   108.53  3.000
 BJW  H36  C32  C31  109.28  3.000
 BJW  H35  C32  C31  109.42  3.000
 BJW  N7   C32  C31  110.03  3.000
 BJW  H37  N7   C33  111.52  3.000
 BJW  H37  N7   C32  111.40  3.000
 BJW  C33  N7   C32  119.77  3.000
 BJW  S1   C33  O7   103.24  3.000
 BJW  S1   C33  C34  108.82  3.000
 BJW  O7   C33  C34  111.91  3.000
 BJW  C34  C33  N7   110.81  3.000
 BJW  S1   C33  N7   109.58  3.000
 BJW  O7   C33  N7   112.17  3.000
 BJW  H40  C34  H39  105.98  3.000
 BJW  H40  C34  C35  108.79  3.000
 BJW  H39  C34  C35  110.06  3.000
 BJW  H40  C34  C33  108.83  3.000
 BJW  H39  C34  C33  107.80  3.000
 BJW  C35  C34  C33  115.00  3.000
 BJW  H42  C35  H41  106.51  3.000
 BJW  H42  C35  C36  108.66  3.000
 BJW  H41  C35  C36  109.38  3.000
 BJW  H42  C35  C34  110.41  3.000
 BJW  H41  C35  C34  109.99  3.000
 BJW  C36  C35  C34  111.74  3.000
 BJW  H44  C36  H43  105.20  3.000
 BJW  H44  C36  C37  109.21  3.000
 BJW  H43  C36  C37  107.03  3.000
 BJW  H44  C36  C35  110.01  3.000
 BJW  H43  C36  C35  108.82  3.000
 BJW  C37  C36  C35  115.99  3.000
 BJW  O6   C37  O5   126.48  3.000
 BJW  O6   C37  C36  115.84  3.000
 BJW  O5   C37  C36  117.65  3.000
 BJW  C39  O7   C33  113.12  3.000
 BJW  C38  S1   C33   92.39  3.000
 BJW  H46  C38  C39  112.93  3.000
 BJW  H46  C38  O8   108.18  3.000
 BJW  C39  C38  O8   107.43  3.000
 BJW  H46  C38  S1   109.82  3.000
 BJW  C39  C38  S1   105.64  3.000
 BJW  O8   C38  S1   112.89  3.000
 BJW  C41  O8   C38  109.23  3.000
 BJW  H47  C39  C40  113.61  3.000
 BJW  H47  C39  C38  111.47  3.000
 BJW  C40  C39  C38  101.50  3.000
 BJW  H47  C39  O7   111.25  3.000
 BJW  C38  C39  O7   109.49  3.000
 BJW  C40  C39  O7   109.06  3.000
 BJW  H48  C40  C41  108.80  3.000
 BJW  H48  C40  O9   112.07  3.000
 BJW  C41  C40  O9   110.66  3.000
 BJW  H48  C40  C39  107.57  3.000
 BJW  C41  C40  C39  101.12  3.000
 BJW  O9   C40  C39  115.92  3.000
 BJW  H49  O9   C40  108.97  3.000
 BJW  H50  C41  C42  106.51  3.000
 BJW  H50  C41  C40  108.92  3.000
 BJW  C42  C41  C40  117.11  3.000
 BJW  H50  C41  O8   110.79  3.000
 BJW  C40  C41  O8   102.95  3.000
 BJW  C42  C41  O8   110.56  3.000
 BJW  H52  C42  H51  107.06  3.000
 BJW  H52  C42  O10  111.73  3.000
 BJW  H51  C42  O10  111.06  3.000
 BJW  H52  C42  C41  108.59  3.000
 BJW  H51  C42  C41  107.52  3.000
 BJW  O10  C42  C41  110.70  3.000
 BJW  P1   O10  C42  122.08  3.000
 BJW  O13  P1   O12  111.07  3.000
 BJW  O13  P1   O11  104.87  3.000
 BJW  O12  P1   O11  121.56  3.000
 BJW  O13  P1   O10  100.38  3.000
 BJW  O11  P1   O10  106.33  3.000
 BJW  O12  P1   O10  110.43  3.000
 BJW  P2   O13  P1   131.24  3.000
 BJW  O16  P2   O15  104.95  3.000
 BJW  O15  P2   O14  121.77  3.000
 BJW  O16  P2   O14  109.77  3.000
 BJW  O14  P2   O13  105.73  3.000
 BJW  O15  P2   O13  111.93  3.000
 BJW  O16  P2   O13  100.73  3.000
 BJW  C43  O16  P2   121.73  3.000
 BJW  H57  C44  C45  110.35  3.000
 BJW  H57  C44  O17  108.44  3.000
 BJW  C45  C44  O17  105.98  3.000
 BJW  H57  C44  C43  108.39  3.000
 BJW  C45  C44  C43  114.43  3.000
 BJW  O17  C44  C43  109.10  3.000
 BJW  C47  O17  C44  110.51  3.000
 BJW  H58  C45  C46  111.64  3.000
 BJW  H58  C45  O18  111.71  3.000
 BJW  C46  C45  O18  108.13  3.000
 BJW  H58  C45  C44  111.78  3.000
 BJW  C46  C45  C44  100.73  3.000
 BJW  O18  C45  C44  112.32  3.000
 BJW  H59  O18  C45  108.25  3.000
 BJW  H60  C46  C47  109.22  3.000
 BJW  H60  C46  O19  111.54  3.000
 BJW  C47  C46  O19  109.48  3.000
 BJW  H60  C46  C45  107.54  3.000
 BJW  C47  C46  C45  101.18  3.000
 BJW  O19  C46  C45  117.24  3.000
 BJW  H61  O19  C46  108.95  3.000
 BJW  H62  C47  N8   106.02  3.000
 BJW  H62  C47  C46  110.05  3.000
 BJW  N8   C47  C46  113.83  3.000
 BJW  H62  C47  O17  111.75  3.000
 BJW  C46  C47  O17  105.81  3.000
 BJW  N8   C47  O17  109.49  3.000
 BJW  C47  N8   C4   127.30  3.000
 BJW  C4   N8   C1   106.24  3.000
 BJW  C47  N8   C1   126.45  3.000
 BJW  C4   N9   C2   104.39  3.000
 BJW  H63  C48  N2   116.11  3.000
 BJW  H63  C48  N1   115.42  3.000
 BJW  N2   C48  N1   128.47  3.000
 BJW  H65  N10  H64  118.44  3.000
 BJW  H65  N10  C3   121.26  3.000
 BJW  H64  N10  C3   120.28  3.000
 BJW  H56  C43  H55  107.35  3.000
 BJW  H56  C43  C44  109.02  3.000
 BJW  H55  C43  C44  110.29  3.000
 BJW  H56  C43  O16  109.40  3.000
 BJW  H55  C43  O16  112.36  3.000
 BJW  C44  C43  O16  108.37  3.000
 BJW  H19  N5   C19  118.50  3.000
 BJW  H19  N5   C14  116.90  3.000
 BJW  C19  N5   C14  124.25  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
 BJW  CONST_01  N1   C48  N2   C1      0.00   0.0  0
 BJW  CONST_02  N1   C3   C2   C1      0.00   0.0  0
 BJW  CONST_03  C4   N9   C2   C1      0.00   0.0  0
 BJW  CONST_04  N9   C4   N8   C1      0.00   0.0  0
 BJW  CONST_05  C48  N1   C3   C2      0.00   0.0  0
 BJW  CONST_06  C48  N2   C1   C2      0.00   0.0  0
 BJW  CONST_07  C4   N8   C1   C2      0.00   0.0  0
 BJW  CONST_08  N8   C4   N9   C2      0.00   0.0  0
 BJW  CONST_09  N2   C48  N1   C3      0.00   0.0  0
 BJW  CONST_10  N2   C1   C2   C3      0.00   0.0  0
 BJW  CONST_11  N8   C1   C2   C3    180.00   0.0  0
 BJW  CONST_12  C4   N9   C2   C3    180.00   0.0  0
 BJW  CONST_13  N2   C1   N8   C4    180.00   0.0  0
 BJW  CONST_14  N9   C2   C3   N1    180.00   0.0  0
 BJW  CONST_15  N9   C2   C1   N2    180.00   0.0  0
 BJW  CONST_16  C11  N3   C10  C5    180.00   0.0  0
 BJW  CONST_17  C12  C9   C10  C5    180.00   0.0  0
 BJW  CONST_18  C8   C9   C10  C5      0.00   0.0  0
 BJW  CONST_19  C8   C7   C6   C5      0.00   0.0  0
 BJW  CONST_20  N3   C10  C5   C6    180.00   0.0  0
 BJW  CONST_21  C9   C10  C5   C6      0.00   0.0  0
 BJW  CONST_22  C9   C8   C7   C6      0.00   0.0  0
 BJW  CONST_23  C12  C9   C8   C7    180.00   0.0  0
 BJW  CONST_24  C10  C9   C8   C7      0.00   0.0  0
 BJW  CONST_25  C10  C5   C6   C7      0.00   0.0  0
 BJW  CONST_26  C11  C12  C9   C8    180.00   0.0  0
 BJW  CONST_27  N3   C10  C9   C8    180.00   0.0  0
 BJW  CONST_28  N3   C11  C12  C9      0.00   0.0  0
 BJW  CONST_29  C11  N3   C10  C9      0.00   0.0  0
 BJW  CONST_30  C12  C11  N3   C10     0.00   0.0  0
 BJW  CONST_31  C11  C12  C9   C10     0.00   0.0  0
 BJW  CONST_32  C12  C9   C10  N3      0.00   0.0  0
 BJW  CONST_33  C26  C27  C28  C23     0.00   0.0  0
 BJW  CONST_34  C26  C25  C24  C23     0.00   0.0  0
 BJW  CONST_35  C27  C28  C23  C24     0.00   0.0  0
 BJW  CONST_36  C27  C26  C25  C24     0.00   0.0  0
 BJW  CONST_37  C28  C23  C24  C25     0.00   0.0  0
 BJW  CONST_38  C28  C27  C26  C25     0.00   0.0  0
 BJW  CONST_39  C48  N2   C1   N8    180.00   0.0  0
 BJW  CONST_40  N9   C2   C1   N8      0.00   0.0  0
 BJW  CONST_41  C47  N8   C1   C2    180.00   0.0  0
 BJW  CONST_42  C47  N8   C1   N2      0.00   0.0  0
 BJW  CONST_43  N9   C4   N8   C47   180.00   0.0  0
 BJW  CONST_44  N10  C3   C2   C1    180.00   0.0  0
 BJW  CONST_45  C13  C12  C9   C8      0.00   0.0  0
 BJW  CONST_46  C13  C12  C9   C10   180.00   0.0  0
 BJW  CONST_47  C13  C12  C11  N3    180.00   0.0  0
 BJW  CONST_48  C27  C28  C23  C22   180.00   0.0  0
 BJW  CONST_49  C25  C24  C23  C22   180.00   0.0  0
 BJW  CONST_50  N10  C3   C2   N9      0.00   0.0  0
 BJW  CONST_51  N10  C3   N1   C48   180.00   0.0  0
 BJW  CONST_52  H63  C48  N2   C1    180.00   0.0  0
 BJW  CONST_53  H1   C4   N8   C1    180.00   0.0  0
 BJW  CONST_54  H6   N3   C10  C5      0.00   0.0  0
 BJW  CONST_55  H4   C7   C6   C5    180.00   0.0  0
 BJW  CONST_56  H5   C8   C7   C6    180.00   0.0  0
 BJW  CONST_57  H2   C5   C6   C7    180.00   0.0  0
 BJW  CONST_58  H3   C6   C7   C8    180.00   0.0  0
 BJW  CONST_59  H7   C11  C12  C9    180.00   0.0  0
 BJW  CONST_60  H27  C27  C28  C23   180.00   0.0  0
 BJW  CONST_61  H25  C25  C24  C23   180.00   0.0  0
 BJW  CONST_62  H28  C28  C23  C24   180.00   0.0  0
 BJW  CONST_63  H26  C26  C25  C24   180.00   0.0  0
 BJW  CONST_64  H24  C24  C25  C26   180.00   0.0  0
 BJW  CONST_65  H64  N10  C3   C2    180.00   0.0  0
 BJW  CONST_66  H65  N10  C3   C2      0.00   0.0  0
 BJW  CONST_67  C16  N4   C15  C14   180.00   0.0  0
 BJW  CONST_68  C20  C19  N5   C14   180.00   0.0  0
 BJW  CONST_69  O2   C19  N5   C14     0.00   0.0  0
 BJW  CONST_70  C16  N4   C15  O1      0.00   0.0  0
 BJW  CONST_71  H11  N4   C15  C14     0.00   0.0  0
 BJW  CONST_72  H19  N5   C19  O2    180.00   0.0  0
 BJW  Var_01    C14  C13  C12  C9     67.77  30.0  2
 BJW  Var_02    C28  C23  C22  O4     92.64  30.0  2
 BJW  Var_03    C23  C22  O4   C21  -176.27  30.0  2
 BJW  Var_04    C33  N7   C32  C31   169.84  30.0  3
 BJW  Var_05    C36  C35  C34  C33  -175.75  30.0  1
 BJW  Var_06    C44  C43  O16  P2    120.31  30.0  1
 BJW  Var_07    C18  C16  N4   C15   -61.51  30.0  1
 BJW  Var_08    O3   C21  N6   C20     0.41  30.0  2
 BJW  Var_09    C31  C30  C29  C20   176.13  30.0  1
 BJW  Var_10    C32  C31  C30  C29   179.94  30.0  3
 BJW  Var_11    N7   C32  C31  C30  -179.12  30.0  1
 BJW  Var_12    C37  C36  C35  C34    68.74  30.0  3
 BJW  Var_13    O5   C37  C36  C35    20.99  30.0  3
 BJW  Var_14    O12  P1   O10  C42     7.61  30.0  2
 BJW  Var_15    O16  P2   O13  P1     93.57  30.0  3
 BJW  Var_16    H16  C18  C16  N4    -53.50  30.0  3
 BJW  Var_17    H13  C17  C16  N4     53.07  30.0  3
 BJW  Var_18    H51  C42  O10  P1    -81.01  30.0  2

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
 BJW  chir_01  C14  C15  N5   C13  negativ
 BJW  chir_02  C20  N6   C19  C29  positiv
 BJW  chir_03  C33  O7   S1   C34  negativ
 BJW  chir_04  C38  S1   O8   C39  negativ
 BJW  chir_05  C39  O7   C40  C38  positiv
 BJW  chir_06  C40  O9   C39  C41  negativ
 BJW  chir_07  C41  O8   C40  C42  negativ
 BJW  chir_10  C44  O17  C45  C43  negativ
 BJW  chir_11  C45  O18  C44  C46  positiv
 BJW  chir_12  C46  O19  C45  C47  positiv
 BJW  chir_13  C47  O17  N8   C46  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
 BJW  plan-1  C36  0.020
 BJW  plan-1  C37  0.020
 BJW  plan-1  O5   0.020
 BJW  plan-1  O6   0.020
 BJW  plan-2  N6   0.020
 BJW  plan-2  C21  0.020
 BJW  plan-2  O3   0.020
 BJW  plan-2  O4   0.020
 BJW  plan-3  C22  0.020
 BJW  plan-3  C23  0.020
 BJW  plan-3  C24  0.020
 BJW  plan-3  C25  0.020
 BJW  plan-3  C26  0.020
 BJW  plan-3  C27  0.020
 BJW  plan-3  C28  0.020
 BJW  plan-3  H24  0.020
 BJW  plan-3  H25  0.020
 BJW  plan-3  H26  0.020
 BJW  plan-3  H27  0.020
 BJW  plan-3  H28  0.020
 BJW  plan-4  C1   0.020
 BJW  plan-4  C2   0.020
 BJW  plan-4  C3   0.020
 BJW  plan-4  C4   0.020
 BJW  plan-4  N1   0.020
 BJW  plan-4  N2   0.020
 BJW  plan-4  C47  0.020
 BJW  plan-4  N8   0.020
 BJW  plan-4  N9   0.020
 BJW  plan-4  C48  0.020
 BJW  plan-4  N10  0.020
 BJW  plan-4  H1   0.020
 BJW  plan-4  H63  0.020
 BJW  plan-5  C5   0.020
 BJW  plan-5  C6   0.020
 BJW  plan-5  C7   0.020
 BJW  plan-5  C8   0.020
 BJW  plan-5  C9   0.020
 BJW  plan-5  C10  0.020
 BJW  plan-5  N3   0.020
 BJW  plan-5  C11  0.020
 BJW  plan-5  C12  0.020
 BJW  plan-5  C13  0.020
 BJW  plan-5  H4   0.020
 BJW  plan-5  H5   0.020
 BJW  plan-5  H6   0.020
 BJW  plan-5  H7   0.020
 BJW  plan-5  H2   0.020
 BJW  plan-5  H3   0.020
 BJW  plan-6  C14  0.020
 BJW  plan-6  C19  0.020
 BJW  plan-6  O2   0.020
 BJW  plan-6  C20  0.020
 BJW  plan-6  N5   0.020
 BJW  plan-6  H19  0.020
 BJW  plan-7  C3   0.020
 BJW  plan-7  N10  0.020
 BJW  plan-7  H64  0.020
 BJW  plan-7  H65  0.020
 BJW  plan-8  C14  0.020
 BJW  plan-8  C15  0.020
 BJW  plan-8  O1   0.020
 BJW  plan-8  N4   0.020
 BJW  plan-8  C16  0.020
 BJW  plan-8  H11  0.020

