# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Oct  3 22:30:14 2022
#   Inital geometry file: a 293 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)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
 93P  93P  "(3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)"  ligand  126  70  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_93P
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
 93P  C1   C  CR16  0  -0.244   6.3298   5.1922  11.1760
 93P  C3   C  CR6   0   0.111   7.4616   3.5238  12.5051
 93P  C4   C  CH2   0  -0.643   7.8411   2.0846  12.7504
 93P  C5   C  C     0   0.536   8.9841   1.7138  11.8272
 93P  C6   C  CH2   0  -0.395  11.3881   1.5248  11.5871
 93P  C7   C  C     0   0.527  11.6526   2.6310  10.5744
 93P  C9   C  CH2   0  -0.488  10.5623   6.1601  10.6169
 93P  C10  C  CH2   0  -0.424  10.5532   7.4191   9.7626
 93P  C15  C  C     0   0.531  12.7464   5.3056   9.7251
 93P  C16  C  CR16  0  -0.294   7.9331   4.5344  13.3389
 93P  C17  C  CR16  0  -0.245   7.5991   5.8617  13.1008
 93P  CAP  C  CH1   0  -0.016   6.3337  14.4102  17.2958
 93P  OAP  O  OH1   0  -0.658   5.7024  13.1530  17.2625
 93P  CBP  C  CT    0  -0.177   6.0053  15.1672  15.9821
 93P  CDP  C  CH3   0  -0.646   6.3352  16.6552  16.1185
 93P  CEP  C  CH3   0  -0.678   6.7675  14.5847  14.7885
 93P  P1A  P  P     0   1.488   0.1793  15.0128  14.7688
 93P  P2A  P  P     0   1.488   2.1983  15.0822  16.9206
 93P  P3B  P  P     0   1.444  -2.6001  11.3961  10.9333
 93P  S1P  S  S2    0  -0.038   8.6346  11.0836  10.2961
 93P  C2P  C  CH2   0  -0.553   9.7144  11.6325  11.6523
 93P  C3P  C  CH2   0  -0.292   8.9605  12.6527  12.4970
 93P  N4P  N  NH1   0  -0.624   9.6992  13.0638  13.6689
 93P  C5P  C  C     0   0.583   9.7292  12.3567  14.8070
 93P  O5P  O  O     0  -0.500   9.2102  11.2504  14.9214
 93P  C6P  C  CH2   0  -0.582  10.4380  13.0134  15.9727
 93P  C7P  C  CH2   0  -0.299   9.7335  12.7035  17.2901
 93P  N8P  N  NH1   0  -0.614   8.3291  13.0379  17.2676
 93P  C9P  C  C     0   0.491   7.8485  14.2677  17.4920
 93P  O9P  O  O     0  -0.488   8.5436  15.2173  17.8286
 93P  C1B  C  CR15  0   0.198   1.7299  10.8820  11.1889
 93P  N1A  N  N     0  -0.469   5.5904  10.6841  14.5746
 93P  O1A  O  OH1   0  -0.742  -0.2809  13.6466  15.4484
 93P  C2A  C  CR16  0   0.049   4.3480  11.1372  14.7075
 93P  C2B  C  CR15  0  -0.011   0.6190  10.7313  12.2416
 93P  O2A  O  O     0  -0.656  -0.6866  16.1853  14.9356
 93P  O2B  O  OH1   0  -0.672  -0.1282   9.5557  12.0744
 93P  C3B  C  CR15  0  -0.086  -0.2159  11.9836  11.9816
 93P  N3A  N  N     0  -0.467   3.3695  11.1112  13.8184
 93P  O3A  O  O2    0  -0.713   1.6644  15.1333  15.3831
 93P  O3B  O  O2    0  -0.598  -1.0368  11.7741  10.8376
 93P  C4A  C  CR56  0   0.511   3.7372  10.5203  12.6848
 93P  C4B  C  CR15  0  -0.013   0.8537  13.0032  11.6125
 93P  O4A  O  OH1   0  -0.728   2.2637  13.5317  17.2642
 93P  O4B  O  O     0  -0.479   1.8910  12.2620  10.9836
 93P  C5A  C  CR56  0   0.008   4.9833   9.9761  12.4172
 93P  C5B  C  CH2   0  -0.211   1.4456  13.7420  12.8053
 93P  O5A  O  O     0  -0.665   1.4377  15.9430  17.8354
 93P  O5B  O  O2    0  -0.571   0.4878  14.7123  13.2432
 93P  C6A  C  CR6   0   0.438   5.9542  10.1023  13.4266
 93P  N6A  N  NH2   0  -0.844   7.2120   9.6547  13.2868
 93P  O6A  O  O2    0  -0.575   3.7082  15.4834  16.7250
 93P  N7A  N  N     0  -0.453   5.0237   9.4439  11.1525
 93P  O7A  O  OH1   0  -0.738  -3.3251  12.5957  11.7010
 93P  C8A  C  CR15  0   0.122   3.8404   9.6678  10.6720
 93P  O8A  O  OH1   0  -0.766  -2.7105  10.2784  12.0538
 93P  N9A  N  NR5   0  -0.549   3.0005  10.3088  11.5479
 93P  O9A  O  O     0  -0.686  -3.1112  11.0937   9.5852
 93P  CCP  C  CH2   0  -0.141   4.5276  15.0027  15.6432
 93P  N    N  NH1   0  -0.638  10.2110   1.7312  12.3856
 93P  C    C  CR16  0  -0.269   6.7939   6.1931  12.0201
 93P  O    O  O     0  -0.469   8.8168   1.4802  10.6417
 93P  N1   N  NH1   0  -0.645  11.1494   3.8355  10.8760
 93P  O1   O  O     0  -0.486  12.3204   2.4280   9.5725
 93P  C2   C  CR16  0  -0.288   6.6614   3.8667  11.4172
 93P  O4   O  OH1   0  -0.586  13.5010   5.2015  10.8096
 93P  C8   C  CH1   0  -0.128  11.2910   4.9652   9.9938
 93P  C11  C  CH2   0  -0.415   9.6530   8.4858  10.3758
 93P  C12  C  CH2   0  -0.564   9.6614   9.7748   9.5722
 93P  H1   H  HCR6  0   0.253   5.7023   5.4445  10.3306
 93P  H2   H  HCH2  0   0.288   6.9990   1.4268  12.5312
 93P  H3   H  HCH2  0   0.280   8.1124   1.9379  13.7969
 93P  H4   H  HCH2  0   0.277  11.3432   0.5805  11.0431
 93P  H5   H  HCH2  0   0.297  12.2475   1.4672  12.2567
 93P  H6   H  HCH2  0   0.264   9.5312   5.8431  10.8004
 93P  H7   H  HCH2  0   0.246  10.9987   6.3786  11.5961
 93P  H8   H  HCH2  0   0.232  11.5645   7.8218   9.6595
 93P  H9   H  HCH2  0   0.229  10.2071   7.1826   8.7520
 93P  H10  H  HCR6  0   0.251   8.5587   4.2806  14.1868
 93P  H11  H  HCR6  0   0.249   7.9635   6.6380  13.7617
 93P  H12  H  HCH1  0   0.256   5.9652  15.0096  18.1375
 93P  H13  H  HOH1  0   0.464   5.5782  12.8384  18.1634
 93P  H14  H  HCH3  0   0.244   7.4009  16.8143  16.2649
 93P  H15  H  HCH3  0   0.229   6.0439  17.1836  15.2092
 93P  H16  H  HCH3  0   0.234   5.8114  17.1161  16.9567
 93P  H17  H  HCH3  0   0.246   7.8350  14.7860  14.8667
 93P  H18  H  HCH3  0   0.241   6.6300  13.5065  14.6908
 93P  H19  H  HCH3  0   0.242   6.4265  15.0462  13.8595
 93P  H20  H  HCH2  0   0.271   9.9987  10.7754  12.2630
 93P  H21  H  HCH2  0   0.273  10.6224  12.0737  11.2384
 93P  H22  H  HCH2  0   0.268   8.7548  13.5469  11.9095
 93P  H23  H  HCH2  0   0.254   7.9956  12.2479  12.8047
 93P  H24  H  HNH1  0   0.408  10.1409  13.9686  13.6532
 93P  H25  H  HCH2  0   0.284  11.4624  12.6323  16.0194
 93P  H26  H  HCH2  0   0.262  10.5111  14.0928  15.8284
 93P  H27  H  HCH2  0   0.257   9.8180  11.6433  17.5210
 93P  H28  H  HCH2  0   0.260  10.2251  13.2463  18.0963
 93P  H29  H  HNH1  0   0.398   7.6785  12.3343  16.9553
 93P  H30  H  HCR5  0   0.277   1.4240  10.3863  10.2614
 93P  H31  H  HOH1  0   0.508  -1.2338  13.4768  15.4176
 93P  H32  H  HCR6  0   0.251   4.1132  11.5925  15.6624
 93P  H33  H  HCR5  0   0.295   1.0336  10.7960  13.2511
 93P  H34  H  HOH1  0   0.487   0.2463   8.8511  12.6147
 93P  H35  H  HCR5  0   0.305  -0.8012  12.2915  12.8518
 93P  H36  H  HCR5  0   0.285   0.4568  13.7333  10.9017
 93P  H37  H  HOH1  0   0.504   1.4859  13.1772  17.7178
 93P  H38  H  HCH2  0   0.256   1.7242  13.0474  13.6009
 93P  H39  H  HCH2  0   0.275   2.3481  14.2681  12.4902
 93P  H40  H  HNH2  0   0.411   7.9070  10.0332  13.9213
 93P  H41  H  HNH2  0   0.404   7.5422   9.4966  12.3457
 93P  H42  H  HOH1  0   0.497  -3.6213  13.3078  11.1173
 93P  H43  H  HCR5  0   0.303   3.5019   9.3893   9.6840
 93P  H44  H  HOH1  0   0.498  -1.8753   9.7672  12.1586
 93P  H45  H  HCH2  0   0.260   4.2963  13.9613  15.4203
 93P  H46  H  HCH2  0   0.255   4.3020  15.5964  14.7542
 93P  H47  H  HNH1  0   0.415  10.3129   1.9046  13.3723
 93P  H48  H  HCR6  0   0.257   6.5246   7.2245  11.8348
 93P  H49  H  HNH1  0   0.410  10.6312   3.9587  11.7324
 93P  H50  H  HCR6  0   0.249   6.2897   3.0900  10.7604
 93P  H51  H  HOH1  0   0.480  14.4110   5.4654  10.6045
 93P  H52  H  HCH1  0   0.281  10.8380   4.7457   9.0226
 93P  H53  H  HCH2  0   0.233   8.6276   8.1112  10.4388
 93P  H54  H  HCH2  0   0.231   9.9769   8.6809  11.4028
 93P  H55  H  HCH2  0   0.266  10.6760  10.1601   9.4467
 93P  H56  H  HCH2  0   0.276   9.2592   9.6042   8.5717
 93P  O3   O  O     0  -0.433  13.1534   5.6872   8.6576

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
 93P  O1   C7   double    1.221  0.020  1.221
 93P  C6   C7   single    1.523  0.020  1.523
 93P  C6   N    single    1.437  0.020  1.437
 93P  C7   N1   single    1.340  0.020  1.340
 93P  O9A  P3B  double    1.473  0.020  1.473
 93P  N    C5   single    1.348  0.020  1.348
 93P  O7A  P3B  single    1.598  0.020  1.598
 93P  N1   C8   single    1.440  0.020  1.440
 93P  C8   C15  single    1.519  0.020  1.519
 93P  C8   C9   single    1.532  0.020  1.532
 93P  P3B  O3B  single    1.611  0.020  1.611
 93P  P3B  O8A  single    1.586  0.020  1.586
 93P  C5   O    double    1.220  0.020  1.220
 93P  C5   C4   single    1.515  0.020  1.515
 93P  C10  C9   single    1.522  0.020  1.522
 93P  C10  C11  single    1.525  0.020  1.525
 93P  C12  C11  single    1.519  0.020  1.519
 93P  C12  S1P  single    1.814  0.020  1.814
 93P  O3B  C3B  single    1.424  0.020  1.424
 93P  C15  O3   double    1.204  0.020  1.204
 93P  C15  O4   single    1.325  0.020  1.325
 93P  C4   C3   single    1.508  0.020  1.508
 93P  S1P  C2P  single    1.818  0.020  1.818
 93P  O2A  P1A  double    1.467  0.020  1.467
 93P  C4B  C3B  single    1.523  0.020  1.523
 93P  C4B  O4B  single    1.422  0.020  1.422
 93P  C4B  C5B  single    1.523  0.020  1.523
 93P  C3B  C2B  single    1.527  0.020  1.527
 93P  O5B  C5B  single    1.432  0.020  1.432
 93P  O5B  P1A  single    1.585  0.020  1.585
 93P  C3   C2   aromatic  1.393  0.020  1.393
 93P  C3   C16  aromatic  1.392  0.020  1.392
 93P  C2   C1   aromatic  1.387  0.020  1.387
 93P  O4B  C1B  single    1.404  0.020  1.404
 93P  P1A  O3A  single    1.612  0.020  1.612
 93P  P1A  O1A  single    1.594  0.020  1.594
 93P  C1B  C2B  single    1.538  0.020  1.538
 93P  C1B  N9A  single    1.439  0.020  1.439
 93P  O2B  C2B  single    1.403  0.020  1.403
 93P  C2P  C3P  single    1.524  0.020  1.524
 93P  C16  C17  aromatic  1.389  0.020  1.389
 93P  O3A  P2A  single    1.628  0.020  1.628
 93P  C1   C    aromatic  1.389  0.020  1.389
 93P  C3P  N4P  single    1.445  0.020  1.445
 93P  N9A  C8A  aromatic  1.372  0.020  1.372
 93P  N9A  C4A  aromatic  1.371  0.020  1.371
 93P  C8A  N7A  aromatic  1.297  0.020  1.297
 93P  CCP  O6A  single    1.440  0.020  1.440
 93P  CCP  CBP  single    1.525  0.020  1.525
 93P  CDP  CBP  single    1.530  0.020  1.530
 93P  C17  C    aromatic  1.388  0.020  1.388
 93P  O6A  P2A  single    1.575  0.020  1.575
 93P  O5A  P2A  double    1.468  0.020  1.468
 93P  P2A  O4A  single    1.589  0.020  1.589
 93P  CEP  CBP  single    1.531  0.020  1.531
 93P  N4P  C5P  single    1.340  0.020  1.340
 93P  CBP  CAP  single    1.551  0.020  1.551
 93P  C4A  N3A  aromatic  1.330  0.020  1.330
 93P  C4A  C5A  aromatic  1.386  0.020  1.386
 93P  N7A  C5A  aromatic  1.373  0.020  1.373
 93P  N3A  C2A  aromatic  1.322  0.020  1.322
 93P  C5P  O5P  double    1.227  0.020  1.227
 93P  C5P  C6P  single    1.514  0.020  1.514
 93P  C5A  C6A  aromatic  1.406  0.020  1.406
 93P  CAP  OAP  single    1.407  0.020  1.407
 93P  CAP  C9P  single    1.534  0.020  1.534
 93P  C2A  N1A  aromatic  1.329  0.020  1.329
 93P  C9P  O9P  double    1.224  0.020  1.224
 93P  C9P  N8P  single    1.339  0.020  1.339
 93P  C6P  C7P  single    1.526  0.020  1.526
 93P  C6A  N1A  aromatic  1.337  0.020  1.337
 93P  C6A  N6A  single    1.342  0.020  1.342
 93P  N8P  C7P  single    1.444  0.020  1.444
 93P  C1   H1   single    0.930  0.020  1.080
 93P  C4   H2   single    0.970  0.020  1.090
 93P  C4   H3   single    0.970  0.020  1.090
 93P  C6   H4   single    0.970  0.020  1.090
 93P  C6   H5   single    0.970  0.020  1.090
 93P  C9   H6   single    0.970  0.020  1.090
 93P  C9   H7   single    0.970  0.020  1.090
 93P  C10  H8   single    0.970  0.020  1.090
 93P  C10  H9   single    0.970  0.020  1.090
 93P  C16  H10  single    0.930  0.020  1.080
 93P  C17  H11  single    0.930  0.020  1.080
 93P  CAP  H12  single    0.970  0.020  1.090
 93P  OAP  H13  single    0.850  0.020  0.980
 93P  CDP  H14  single    0.970  0.020  1.090
 93P  CDP  H15  single    0.970  0.020  1.090
 93P  CDP  H16  single    0.970  0.020  1.090
 93P  CEP  H17  single    0.970  0.020  1.090
 93P  CEP  H18  single    0.970  0.020  1.090
 93P  CEP  H19  single    0.970  0.020  1.090
 93P  C2P  H20  single    0.970  0.020  1.090
 93P  C2P  H21  single    0.970  0.020  1.090
 93P  C3P  H22  single    0.970  0.020  1.090
 93P  C3P  H23  single    0.970  0.020  1.090
 93P  N4P  H24  single    0.860  0.020  1.020
 93P  C6P  H25  single    0.970  0.020  1.090
 93P  C6P  H26  single    0.970  0.020  1.090
 93P  C7P  H27  single    0.970  0.020  1.090
 93P  C7P  H28  single    0.970  0.020  1.090
 93P  N8P  H29  single    0.860  0.020  1.020
 93P  C1B  H30  single    0.970  0.020  1.090
 93P  O1A  H31  single    0.850  0.020  0.980
 93P  C2A  H32  single    0.930  0.020  1.080
 93P  C2B  H33  single    0.970  0.020  1.090
 93P  O2B  H34  single    0.850  0.020  0.980
 93P  C3B  H35  single    0.970  0.020  1.090
 93P  C4B  H36  single    0.970  0.020  1.090
 93P  O4A  H37  single    0.850  0.020  0.980
 93P  C5B  H38  single    0.970  0.020  1.090
 93P  C5B  H39  single    0.970  0.020  1.090
 93P  N6A  H40  single    0.890  0.020  1.040
 93P  N6A  H41  single    0.890  0.020  1.040
 93P  O7A  H42  single    0.850  0.020  0.980
 93P  C8A  H43  single    0.930  0.020  1.080
 93P  O8A  H44  single    0.850  0.020  0.980
 93P  CCP  H45  single    0.970  0.020  1.090
 93P  CCP  H46  single    0.970  0.020  1.090
 93P  N    H47  single    0.860  0.020  1.020
 93P  C    H48  single    0.930  0.020  1.080
 93P  N1   H49  single    0.860  0.020  1.020
 93P  C2   H50  single    0.930  0.020  1.080
 93P  O4   H51  single    0.850  0.020  0.980
 93P  C8   H52  single    0.970  0.020  1.090
 93P  C11  H53  single    0.970  0.020  1.090
 93P  C11  H54  single    0.970  0.020  1.090
 93P  C12  H55  single    0.970  0.020  1.090
 93P  C12  H56  single    0.970  0.020  1.090

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
 93P  H1   C1   C2   119.80  3.000
 93P  H1   C1   C    120.01  3.000
 93P  C2   C1   C    120.19  3.000
 93P  C2   C3   C16  118.91  3.000
 93P  C16  C3   C4   120.66  3.000
 93P  C2   C3   C4   120.42  3.000
 93P  H3   C4   H2   107.67  3.000
 93P  H3   C4   C5   111.34  3.000
 93P  H2   C4   C5   108.20  3.000
 93P  H3   C4   C3   110.29  3.000
 93P  H2   C4   C3   110.39  3.000
 93P  C5   C4   C3   108.92  3.000
 93P  O    C5   N    121.99  3.000
 93P  O    C5   C4   122.38  3.000
 93P  N    C5   C4   115.53  3.000
 93P  H5   C6   H4   107.02  3.000
 93P  H5   C6   N    108.17  3.000
 93P  H4   C6   N    111.57  3.000
 93P  H5   C6   C7   108.04  3.000
 93P  H4   C6   C7   107.72  3.000
 93P  N    C6   C7   114.04  3.000
 93P  O1   C7   N1   122.65  3.000
 93P  N1   C7   C6   115.99  3.000
 93P  O1   C7   C6   121.32  3.000
 93P  H7   C9   H6   106.48  3.000
 93P  H7   C9   C8   109.28  3.000
 93P  H6   C9   C8   106.89  3.000
 93P  H7   C9   C10  109.85  3.000
 93P  H6   C9   C10  109.16  3.000
 93P  C8   C9   C10  114.83  3.000
 93P  H9   C10  H8   106.56  3.000
 93P  H9   C10  C11  109.64  3.000
 93P  H8   C10  C11  109.05  3.000
 93P  H9   C10  C9   109.97  3.000
 93P  H8   C10  C9   110.62  3.000
 93P  C11  C10  C9   110.90  3.000
 93P  C8   C15  O4   112.54  3.000
 93P  O4   C15  O3   123.90  3.000
 93P  C8   C15  O3   123.48  3.000
 93P  H10  C16  C17  119.77  3.000
 93P  H10  C16  C3   119.60  3.000
 93P  C17  C16  C3   120.62  3.000
 93P  H11  C17  C    119.96  3.000
 93P  H11  C17  C16  119.97  3.000
 93P  C    C17  C16  120.07  3.000
 93P  H12  CAP  C9P  106.52  3.000
 93P  H12  CAP  CBP  108.18  3.000
 93P  C9P  CAP  CBP  111.26  3.000
 93P  H12  CAP  OAP  110.84  3.000
 93P  C9P  CAP  OAP  111.29  3.000
 93P  CBP  CAP  OAP  108.72  3.000
 93P  H13  OAP  CAP  109.13  3.000
 93P  CCP  CBP  CEP  105.55  3.000
 93P  CEP  CBP  CDP  109.40  3.000
 93P  CCP  CBP  CDP  109.49  3.000
 93P  CEP  CBP  CAP  111.66  3.000
 93P  CDP  CBP  CAP  110.69  3.000
 93P  CCP  CBP  CAP  109.91  3.000
 93P  H16  CDP  H15  107.92  3.000
 93P  H16  CDP  H14  107.79  3.000
 93P  H15  CDP  H14  107.63  3.000
 93P  H16  CDP  CBP  112.08  3.000
 93P  H15  CDP  CBP  109.81  3.000
 93P  H14  CDP  CBP  111.44  3.000
 93P  H19  CEP  H18  107.58  3.000
 93P  H19  CEP  H17  106.80  3.000
 93P  H18  CEP  H17  108.22  3.000
 93P  H19  CEP  CBP  110.30  3.000
 93P  H18  CEP  CBP  112.51  3.000
 93P  H17  CEP  CBP  111.19  3.000
 93P  O5B  P1A  O3A  101.63  3.000
 93P  O3A  P1A  O2A  116.15  3.000
 93P  O5B  P1A  O2A  112.07  3.000
 93P  O3A  P1A  O1A   99.65  3.000
 93P  O5B  P1A  O1A  107.70  3.000
 93P  O2A  P1A  O1A  117.79  3.000
 93P  O6A  P2A  O5A  115.13  3.000
 93P  O5A  P2A  O4A  117.29  3.000
 93P  O6A  P2A  O4A  103.65  3.000
 93P  O4A  P2A  O3A  104.37  3.000
 93P  O5A  P2A  O3A  113.58  3.000
 93P  O6A  P2A  O3A  100.90  3.000
 93P  O9A  P3B  O8A  118.53  3.000
 93P  O8A  P3B  O7A   99.09  3.000
 93P  O9A  P3B  O7A  115.87  3.000
 93P  O8A  P3B  O3B  105.94  3.000
 93P  O7A  P3B  O3B  107.01  3.000
 93P  O9A  P3B  O3B  109.30  3.000
 93P  C12  S1P  C2P  100.33  3.000
 93P  H21  C2P  H20  108.26  3.000
 93P  H21  C2P  C3P  110.56  3.000
 93P  H20  C2P  C3P  110.17  3.000
 93P  H21  C2P  S1P  109.47  3.000
 93P  H20  C2P  S1P  109.59  3.000
 93P  C3P  C2P  S1P  108.77  3.000
 93P  H23  C3P  H22  106.84  3.000
 93P  H23  C3P  N4P  109.21  3.000
 93P  H22  C3P  N4P  107.48  3.000
 93P  H23  C3P  C2P  110.21  3.000
 93P  H22  C3P  C2P  110.12  3.000
 93P  N4P  C3P  C2P  112.78  3.000
 93P  H24  N4P  C5P  118.52  3.000
 93P  H24  N4P  C3P  117.85  3.000
 93P  C5P  N4P  C3P  123.37  3.000
 93P  C6P  C5P  O5P  121.14  3.000
 93P  C6P  C5P  N4P  115.82  3.000
 93P  O5P  C5P  N4P  123.04  3.000
 93P  H26  C6P  H25  106.70  3.000
 93P  H26  C6P  C7P  110.24  3.000
 93P  H25  C6P  C7P  108.95  3.000
 93P  H26  C6P  C5P  111.01  3.000
 93P  H25  C6P  C5P  108.67  3.000
 93P  C7P  C6P  C5P  111.14  3.000
 93P  H28  C7P  H27  107.06  3.000
 93P  H28  C7P  N8P  109.58  3.000
 93P  H27  C7P  N8P  107.72  3.000
 93P  H28  C7P  C6P  109.24  3.000
 93P  H27  C7P  C6P  110.20  3.000
 93P  N8P  C7P  C6P  112.87  3.000
 93P  H29  N8P  C9P  117.47  3.000
 93P  H29  N8P  C7P  118.10  3.000
 93P  C9P  N8P  C7P  123.99  3.000
 93P  O9P  C9P  N8P  123.69  3.000
 93P  N8P  C9P  CAP  114.72  3.000
 93P  O9P  C9P  CAP  121.60  3.000
 93P  H30  C1B  N9A  106.11  3.000
 93P  H30  C1B  O4B  110.67  3.000
 93P  N9A  C1B  O4B  109.06  3.000
 93P  H30  C1B  C2B  109.49  3.000
 93P  N9A  C1B  C2B  115.33  3.000
 93P  O4B  C1B  C2B  106.22  3.000
 93P  C6A  N1A  C2A  119.24  3.000
 93P  H31  O1A  P1A  114.89  3.000
 93P  H32  C2A  N3A  116.13  3.000
 93P  H32  C2A  N1A  115.71  3.000
 93P  N3A  C2A  N1A  128.15  3.000
 93P  H33  C2B  C3B  108.42  3.000
 93P  H33  C2B  O2B  111.20  3.000
 93P  C3B  C2B  O2B  112.06  3.000
 93P  H33  C2B  C1B  110.63  3.000
 93P  O2B  C2B  C1B  112.66  3.000
 93P  C3B  C2B  C1B  101.42  3.000
 93P  H34  O2B  C2B  109.81  3.000
 93P  H35  C3B  C4B  112.36  3.000
 93P  H35  C3B  O3B  111.86  3.000
 93P  C4B  C3B  O3B  107.98  3.000
 93P  H35  C3B  C2B  112.84  3.000
 93P  C4B  C3B  C2B  101.90  3.000
 93P  O3B  C3B  C2B  109.35  3.000
 93P  C4A  N3A  C2A  112.16  3.000
 93P  P2A  O3A  P1A  131.27  3.000
 93P  C3B  O3B  P3B  123.12  3.000
 93P  N9A  C4A  C5A  105.22  3.000
 93P  C5A  C4A  N3A  125.98  3.000
 93P  N9A  C4A  N3A  128.80  3.000
 93P  H36  C4B  C5B  109.05  3.000
 93P  H36  C4B  O4B  108.99  3.000
 93P  C5B  C4B  O4B  108.42  3.000
 93P  H36  C4B  C3B  110.46  3.000
 93P  C5B  C4B  C3B  114.07  3.000
 93P  O4B  C4B  C3B  105.70  3.000
 93P  H37  O4A  P2A  115.19  3.000
 93P  C4B  O4B  C1B  111.34  3.000
 93P  N7A  C5A  C6A  132.52  3.000
 93P  C6A  C5A  C4A  116.55  3.000
 93P  N7A  C5A  C4A  110.89  3.000
 93P  H39  C5B  H38  107.82  3.000
 93P  H39  C5B  O5B  108.35  3.000
 93P  H38  C5B  O5B  112.26  3.000
 93P  H39  C5B  C4B  109.22  3.000
 93P  H38  C5B  C4B  111.17  3.000
 93P  O5B  C5B  C4B  107.95  3.000
 93P  C5B  O5B  P1A  123.56  3.000
 93P  N6A  C6A  C5A  122.83  3.000
 93P  N6A  C6A  N1A  119.30  3.000
 93P  C5A  C6A  N1A  117.86  3.000
 93P  H41  N6A  H40  114.66  3.000
 93P  H41  N6A  C6A  117.11  3.000
 93P  H40  N6A  C6A  116.90  3.000
 93P  CCP  O6A  P2A  123.65  3.000
 93P  C8A  N7A  C5A  104.34  3.000
 93P  H42  O7A  P3B  113.69  3.000
 93P  H43  C8A  N9A  120.80  3.000
 93P  H43  C8A  N7A  125.46  3.000
 93P  N9A  C8A  N7A  113.74  3.000
 93P  H44  O8A  P3B  112.45  3.000
 93P  C8A  N9A  C4A  105.80  3.000
 93P  C4A  N9A  C1B  128.29  3.000
 93P  C8A  N9A  C1B  124.54  3.000
 93P  H46  CCP  H45  108.00  3.000
 93P  H46  CCP  O6A  108.20  3.000
 93P  H45  CCP  O6A  110.61  3.000
 93P  H46  CCP  CBP  108.80  3.000
 93P  H45  CCP  CBP  110.75  3.000
 93P  O6A  CCP  CBP  110.40  3.000
 93P  H47  N    C6   119.09  3.000
 93P  H47  N    C5   120.01  3.000
 93P  C6   N    C5   120.89  3.000
 93P  H48  C    C17  120.36  3.000
 93P  H48  C    C1   119.97  3.000
 93P  C17  C    C1   119.67  3.000
 93P  H49  N1   C8   118.34  3.000
 93P  H49  N1   C7   119.60  3.000
 93P  C8   N1   C7   122.03  3.000
 93P  H50  C2   C3   119.61  3.000
 93P  H50  C2   C1   119.85  3.000
 93P  C3   C2   C1   120.54  3.000
 93P  H51  O4   C15  109.88  3.000
 93P  H52  C8   N1   110.22  3.000
 93P  H52  C8   C15  106.55  3.000
 93P  N1   C8   C15  112.23  3.000
 93P  H52  C8   C9   108.70  3.000
 93P  C15  C8   C9   110.66  3.000
 93P  N1   C8   C9   108.42  3.000
 93P  H54  C11  H53  106.54  3.000
 93P  H54  C11  C12  110.09  3.000
 93P  H53  C11  C12  109.05  3.000
 93P  H54  C11  C10  109.11  3.000
 93P  H53  C11  C10  109.70  3.000
 93P  C12  C11  C10  112.19  3.000
 93P  H56  C12  H55  106.97  3.000
 93P  H56  C12  C11  110.50  3.000
 93P  H55  C12  C11  111.42  3.000
 93P  H56  C12  S1P  105.66  3.000
 93P  H55  C12  S1P  108.48  3.000
 93P  C11  C12  S1P  113.45  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
 93P  CONST_01  C16  C3   C2   C1      0.00   0.0  0
 93P  CONST_02  C16  C17  C    C1      0.00   0.0  0
 93P  CONST_03  C    C1   C2   C3      0.00   0.0  0
 93P  CONST_04  C    C17  C16  C3      0.00   0.0  0
 93P  CONST_05  C2   C3   C16  C17     0.00   0.0  0
 93P  CONST_06  C2   C1   C    C17     0.00   0.0  0
 93P  CONST_07  C4A  N3A  C2A  N1A     0.00   0.0  0
 93P  CONST_08  C4A  C5A  C6A  N1A     0.00   0.0  0
 93P  CONST_09  N7A  C5A  C6A  N1A   180.00   0.0  0
 93P  CONST_10  N9A  C4A  N3A  C2A   180.00   0.0  0
 93P  CONST_11  C5A  C4A  N3A  C2A     0.00   0.0  0
 93P  CONST_12  C5A  C6A  N1A  C2A     0.00   0.0  0
 93P  CONST_13  C8A  N9A  C4A  N3A   180.00   0.0  0
 93P  CONST_14  N7A  C5A  C4A  N3A   180.00   0.0  0
 93P  CONST_15  C6A  C5A  C4A  N3A     0.00   0.0  0
 93P  CONST_16  C6A  N1A  C2A  N3A     0.00   0.0  0
 93P  CONST_17  N7A  C8A  N9A  C4A     0.00   0.0  0
 93P  CONST_18  C8A  N7A  C5A  C4A     0.00   0.0  0
 93P  CONST_19  C8A  N9A  C4A  C5A     0.00   0.0  0
 93P  CONST_20  N9A  C8A  N7A  C5A     0.00   0.0  0
 93P  CONST_21  N9A  C4A  C5A  C6A   180.00   0.0  0
 93P  CONST_22  C8A  N7A  C5A  C6A   180.00   0.0  0
 93P  CONST_23  N9A  C4A  C5A  N7A     0.00   0.0  0
 93P  CONST_24  N7A  C8A  N9A  C1B   180.00   0.0  0
 93P  CONST_25  N3A  C4A  N9A  C1B     0.00   0.0  0
 93P  CONST_26  C5A  C4A  N9A  C1B   180.00   0.0  0
 93P  CONST_27  C4   C3   C2   C1    180.00   0.0  0
 93P  CONST_28  C17  C16  C3   C4    180.00   0.0  0
 93P  CONST_29  N6A  C6A  N1A  C2A   180.00   0.0  0
 93P  CONST_30  N6A  C6A  C5A  C4A   180.00   0.0  0
 93P  CONST_31  N7A  C5A  C6A  N6A     0.00   0.0  0
 93P  CONST_32  H11  C17  C    C1    180.00   0.0  0
 93P  CONST_33  H1   C1   C2   C3    180.00   0.0  0
 93P  CONST_34  H11  C17  C16  C3    180.00   0.0  0
 93P  CONST_35  H50  C2   C3   C16   180.00   0.0  0
 93P  CONST_36  H48  C    C17  C16   180.00   0.0  0
 93P  CONST_37  H1   C1   C    C17   180.00   0.0  0
 93P  CONST_38  H43  C8A  N9A  C1B     0.00   0.0  0
 93P  CONST_39  H43  C8A  N9A  C4A   180.00   0.0  0
 93P  CONST_40  H32  C2A  N3A  C4A   180.00   0.0  0
 93P  CONST_41  H43  C8A  N7A  C5A   180.00   0.0  0
 93P  CONST_42  H32  C2A  N1A  C6A   180.00   0.0  0
 93P  CONST_43  H50  C2   C1   C     180.00   0.0  0
 93P  CONST_44  H10  C16  C17  C     180.00   0.0  0
 93P  CONST_45  H10  C16  C3   C2    180.00   0.0  0
 93P  CONST_46  H48  C    C1   C2    180.00   0.0  0
 93P  CONST_51  C6   N    C5   C4    180.00   0.0  0
 93P  CONST_52  C8   N1   C7   C6    180.00   0.0  0
 93P  CONST_53  O    C5   N    C6      0.00   0.0  0
 93P  CONST_54  C7P  N8P  C9P  CAP   180.00   0.0  0
 93P  CONST_55  O5P  C5P  N4P  C3P     0.00   0.0  0
 93P  CONST_56  C6P  C5P  N4P  C3P   180.00   0.0  0
 93P  CONST_57  O9P  C9P  N8P  C7P     0.00   0.0  0
 93P  CONST_58  C8   N1   C7   O1      0.00   0.0  0
 93P  CONST_59  H47  N    C5   C4      0.00   0.0  0
 93P  CONST_60  H49  N1   C7   C6      0.00   0.0  0
 93P  CONST_61  H29  N8P  C9P  CAP     0.00   0.0  0
 93P  CONST_62  H24  N4P  C5P  O5P   180.00   0.0  0
 93P  CONST_63  H24  N4P  C5P  C6P     0.00   0.0  0
 93P  CONST_64  H29  N8P  C9P  O9P   180.00   0.0  0
 93P  CONST_65  H47  N    C5   O     180.00   0.0  0
 93P  CONST_66  H49  N1   C7   O1    180.00   0.0  0
 93P  CONST_67  H51  O4   C15  O3      0.00   0.0  0
 93P  CONST_68  H51  O4   C15  C8    180.00   0.0  0
 93P  Var_01    C2   C3   C4   C5     79.67  30.0  2
 93P  Var_02    C16  C3   C4   C5    -98.60  30.0  2
 93P  Var_03    H2   C4   C3   C16   142.73  30.0  2
 93P  Var_04    H3   C4   C3   C16    23.87  30.0  2
 93P  Var_05    H2   C4   C3   C2    -39.00  30.0  2
 93P  Var_06    H3   C4   C3   C2   -157.86  30.0  2
 93P  Var_07    N    C5   C4   C3     99.73  30.0  1
 93P  Var_08    O    C5   C4   C3    -76.73  30.0  1
 93P  Var_09    C4B  C5B  O5B  P1A   139.17  30.0  3
 93P  Var_10    O9A  P3B  O3B  C3B  -173.33  30.0  3
 93P  Var_11    O7A  P3B  O3B  C3B    60.47  30.0  3
 93P  Var_12    O8A  P3B  O3B  C3B   -44.56  30.0  3
 93P  Var_13    C7   C6   N    C5     66.13  30.0  1
 93P  Var_14    C12  C11  C10  C9    177.94  30.0  3
 93P  Var_15    S1P  C12  C11  C10  -178.48  30.0  2
 93P  Var_16    O6A  CCP  CBP  CAP    57.65  30.0  2
 93P  Var_17    P2A  O6A  CCP  CBP  -160.61  30.0  3
 93P  Var_18    O6A  CCP  CBP  CDP   -64.15  30.0  2
 93P  Var_19    O6A  CCP  CBP  CEP   178.20  30.0  2
 93P  Var_20    O6A  P2A  O3A  P1A  -171.89  30.0  3
 93P  Var_21    O5A  P2A  O3A  P1A   -48.12  30.0  3
 93P  Var_22    O4A  P2A  O3A  P1A    80.80  30.0  3
 93P  Var_23    O2A  P1A  O3A  P2A    74.57  30.0  2
 93P  Var_24    O5B  P1A  O3A  P2A  -163.53  30.0  2
 93P  Var_25    O1A  P1A  O3A  P2A   -53.04  30.0  2
 93P  Var_26    N4P  C3P  C2P  S1P   175.06  30.0  3
 93P  Var_27    C11  C12  S1P  C2P    76.78  30.0  2
 93P  Var_28    C5P  N4P  C3P  C2P   -82.05  30.0  3
 93P  Var_29    C12  S1P  C2P  C3P  -173.99  30.0  1
 93P  Var_30    C7P  C6P  C5P  N4P   143.28  30.0  3
 93P  Var_31    N8P  C7P  C6P  C5P   -53.85  30.0  3
 93P  Var_32    C7P  C6P  C5P  O5P   -36.07  30.0  3
 93P  Var_33    C9P  N8P  C7P  C6P   -82.97  30.0  2
 93P  Var_34    C5B  O5B  P1A  O1A   -57.59  30.0  3
 93P  Var_35    C5B  O5B  P1A  O2A   171.30  30.0  3
 93P  Var_36    C5B  O5B  P1A  O3A    46.61  30.0  3
 93P  Var_37    CCP  O6A  P2A  O3A   -40.98  30.0  1
 93P  Var_38    CCP  O6A  P2A  O4A    66.90  30.0  1
 93P  Var_39    CCP  O6A  P2A  O5A  -163.68  30.0  1
 93P  Var_40    O1   C7   C6   N    -156.57  30.0  3
 93P  Var_41    N1   C7   C6   N      25.62  30.0  3
 93P  Var_42    C11  C10  C9   C8    172.39  30.0  1
 93P  Var_43    H4   C6   N    C5    -56.20  30.0  1
 93P  Var_44    H5   C6   N    C5   -173.66  30.0  1
 93P  Var_45    H47  N    C6   C7   -112.93  30.0  3
 93P  Var_46    H53  C11  C10  C9    -60.70  30.0  3
 93P  Var_47    H54  C11  C10  C9     55.66  30.0  3
 93P  Var_48    H55  C12  C11  C10   -55.70  30.0  2
 93P  Var_49    H56  C12  C11  C10    63.08  30.0  2
 93P  Var_50    H45  CCP  CBP  CAP   -65.20  30.0  2
 93P  Var_51    H46  CCP  CBP  CAP   176.24  30.0  2
 93P  Var_52    H14  CDP  CBP  CAP    64.19  30.0  3
 93P  Var_53    H15  CDP  CBP  CAP  -176.65  30.0  3
 93P  Var_54    H16  CDP  CBP  CAP   -56.71  30.0  3
 93P  Var_55    H17  CEP  CBP  CAP   -68.93  30.0  3
 93P  Var_56    H18  CEP  CBP  CAP    52.64  30.0  3
 93P  Var_57    H19  CEP  CBP  CAP   172.77  30.0  3
 93P  Var_58    H45  CCP  CBP  CDP   173.01  30.0  2
 93P  Var_59    H46  CCP  CBP  CDP    54.45  30.0  2
 93P  Var_60    H17  CEP  CBP  CDP    53.95  30.0  3
 93P  Var_61    H18  CEP  CBP  CDP   175.53  30.0  3
 93P  Var_62    H19  CEP  CBP  CDP   -64.34  30.0  3
 93P  Var_63    H45  CCP  CBP  CEP    55.35  30.0  2
 93P  Var_64    H46  CCP  CBP  CEP   -63.21  30.0  2
 93P  Var_65    H14  CDP  CBP  CEP   -59.27  30.0  3
 93P  Var_66    H15  CDP  CBP  CEP    59.90  30.0  3
 93P  Var_67    H16  CDP  CBP  CEP   179.83  30.0  3
 93P  Var_68    H38  C5B  O5B  P1A    16.28  30.0  3
 93P  Var_69    H39  C5B  O5B  P1A  -102.67  30.0  3
 93P  Var_70    H45  CCP  O6A  P2A   -37.69  30.0  1
 93P  Var_71    H46  CCP  O6A  P2A    80.43  30.0  1
 93P  Var_72    H53  C11  C12  S1P    59.78  30.0  3
 93P  Var_73    H54  C11  C12  S1P   -56.77  30.0  3
 93P  Var_74    H22  C3P  C2P  S1P   -64.90  30.0  3
 93P  Var_75    H23  C3P  C2P  S1P    52.72  30.0  3
 93P  Var_76    H55  C12  S1P  C2P   -47.61  30.0  2
 93P  Var_77    H56  C12  S1P  C2P  -162.02  30.0  2
 93P  Var_78    H24  N4P  C3P  C2P   103.84  30.0  3
 93P  Var_79    H20  C2P  C3P  N4P    54.92  30.0  1
 93P  Var_80    H21  C2P  C3P  N4P   -64.71  30.0  1
 93P  Var_81    H25  C6P  C5P  N4P   -96.85  30.0  3
 93P  Var_82    H26  C6P  C5P  N4P    20.20  30.0  3
 93P  Var_83    H22  C3P  N4P  C5P   156.40  30.0  1
 93P  Var_84    H23  C3P  N4P  C5P    40.85  30.0  1
 93P  Var_85    H27  C7P  C6P  C5P    66.62  30.0  3
 93P  Var_86    H28  C7P  C6P  C5P  -176.02  30.0  3
 93P  Var_87    H25  C6P  C5P  O5P    83.81  30.0  3
 93P  Var_88    H26  C6P  C5P  O5P  -159.15  30.0  3
 93P  Var_89    H29  N8P  C7P  C6P    89.24  30.0  2
 93P  Var_90    H25  C6P  C7P  N8P  -173.56  30.0  1
 93P  Var_91    H26  C6P  C7P  N8P    69.67  30.0  1
 93P  Var_92    H27  C7P  N8P  C9P   155.15  30.0  3
 93P  Var_93    H28  C7P  N8P  C9P    39.01  30.0  3
 93P  Var_94    H14  CDP  CBP  CCP  -174.48  30.0  3
 93P  Var_95    H15  CDP  CBP  CCP   -55.32  30.0  3
 93P  Var_96    H16  CDP  CBP  CCP    64.62  30.0  3
 93P  Var_97    H17  CEP  CBP  CCP   171.67  30.0  3
 93P  Var_98    H18  CEP  CBP  CCP   -66.76  30.0  3
 93P  Var_99    H19  CEP  CBP  CCP    53.37  30.0  3
 93P  Var_100   H2   C4   C5   N    -140.24  30.0  3
 93P  Var_101   H3   C4   C5   N     -22.11  30.0  3
 93P  Var_102   H2   C4   C5   O      43.30  30.0  3
 93P  Var_103   H3   C4   C5   O     161.44  30.0  3
 93P  Var_104   H4   C6   C7   N1    150.04  30.0  1
 93P  Var_105   H5   C6   C7   N1    -94.66  30.0  1
 93P  Var_106   H4   C6   C7   O1    -32.16  30.0  1
 93P  Var_107   H5   C6   C7   O1     83.14  30.0  1
 93P  Var_108   H8   C10  C9   C8    -66.49  30.0  1
 93P  Var_109   H9   C10  C9   C8     50.95  30.0  1
 93P  Var_110   H6   C9   C10  C11    52.42  30.0  3
 93P  Var_111   H7   C9   C10  C11   -63.99  30.0  3
 93P  Var_112   H8   C10  C11  C12    55.89  30.0  2
 93P  Var_113   H9   C10  C11  C12   -60.43  30.0  2
 93P  Var_114   H20  C2P  S1P  C12   -53.49  30.0  3
 93P  Var_115   H21  C2P  S1P  C12    65.10  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
 93P  chir_01  CAP  CBP  OAP  C9P  negativ
 93P  chir_04  C1B  O4B  C2B  N9A  positiv
 93P  chir_05  C2B  O2B  C1B  C3B  negativ
 93P  chir_06  C3B  O3B  C2B  C4B  negativ
 93P  chir_07  C4B  O4B  C3B  C5B  negativ
 93P  chir_08  C8   N1   C15  C9   positiv
 93P  chir_09  P1A  O5B  O3A  O1A  both
 93P  chir_10  P2A  O6A  O5A  O4A  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 93P  plan-1  C15  0.020
 93P  plan-1  O4   0.020
 93P  plan-1  C8   0.020
 93P  plan-1  H51  0.020
 93P  plan-1  O3   0.020
 93P  plan-2  C1   0.020
 93P  plan-2  C3   0.020
 93P  plan-2  C4   0.020
 93P  plan-2  C16  0.020
 93P  plan-2  C17  0.020
 93P  plan-2  C    0.020
 93P  plan-2  C2   0.020
 93P  plan-2  H1   0.020
 93P  plan-2  H10  0.020
 93P  plan-2  H11  0.020
 93P  plan-2  H48  0.020
 93P  plan-2  H50  0.020
 93P  plan-3  C1B  0.020
 93P  plan-3  N1A  0.020
 93P  plan-3  C2A  0.020
 93P  plan-3  N3A  0.020
 93P  plan-3  C4A  0.020
 93P  plan-3  C5A  0.020
 93P  plan-3  C6A  0.020
 93P  plan-3  N6A  0.020
 93P  plan-3  N7A  0.020
 93P  plan-3  C8A  0.020
 93P  plan-3  N9A  0.020
 93P  plan-3  H32  0.020
 93P  plan-3  H43  0.020
 93P  plan-4  C6   0.020
 93P  plan-4  C7   0.020
 93P  plan-4  N1   0.020
 93P  plan-4  O1   0.020
 93P  plan-4  C8   0.020
 93P  plan-4  H49  0.020
 93P  plan-5  C3P  0.020
 93P  plan-5  N4P  0.020
 93P  plan-5  C5P  0.020
 93P  plan-5  O5P  0.020
 93P  plan-5  C6P  0.020
 93P  plan-5  H24  0.020
 93P  plan-6  CAP  0.020
 93P  plan-6  C7P  0.020
 93P  plan-6  N8P  0.020
 93P  plan-6  C9P  0.020
 93P  plan-6  O9P  0.020
 93P  plan-6  H29  0.020
 93P  plan-7  C6A  0.020
 93P  plan-7  N6A  0.020
 93P  plan-7  H40  0.020
 93P  plan-7  H41  0.020
 93P  plan-8  C4   0.020
 93P  plan-8  C5   0.020
 93P  plan-8  C6   0.020
 93P  plan-8  N    0.020
 93P  plan-8  O    0.020
 93P  plan-8  H47  0.020

