# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 21 23:00:57 2022
#   Inital geometry file: a 261 line input string
#   Ligand name: 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(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
 SHN  SHN  "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid"  ligand  108  62  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SHN
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
 SHN  C2A  C  CT    0  -0.185  21.1871   -6.5423  50.0075
 SHN  C2B  C  CR5   0  -0.221  23.6812   -7.1283  44.3334
 SHN  CMA  C  CH3   0  -0.692  20.8078   -7.2770  51.2879
 SHN  CMB  C  CH3   0  -0.652  23.9632   -8.6386  44.3344
 SHN  NB   N  NR15  0  -0.723  24.6566   -5.9958  46.1151
 SHN  ND   N  NR15  0  -0.770  25.3507   -4.7093  50.1281
 SHN  C1A  C  C     0   0.385  22.6132   -6.0078  49.9940
 SHN  C1B  C  CR5   0   0.526  23.5695   -6.7118  45.7889
 SHN  C1C  C  CR5   0   0.290  27.2989   -4.5449  46.3365
 SHN  C1D  C  CR5   0   0.364  26.4906   -4.0732  50.5397
 SHN  C2C  C  CR5   0   0.022  28.5943   -3.9012  46.3096
 SHN  C2D  C  CR5   0   0.033  26.3537   -3.8271  51.9227
 SHN  C3A  C  CH1   0  -0.322  21.1892   -7.3895  48.7167
 SHN  C3B  C  CR15  0  -0.311  24.8862   -6.2868  43.8130
 SHN  C3C  C  CR5   0   0.043  28.8594   -3.5283  47.5918
 SHN  C3D  C  CR5   0  -0.006  25.1118   -4.3147  52.3046
 SHN  C4A  C  C     0   0.347  22.3707   -6.8063  47.9797
 SHN  C4B  C  CR5   0   0.467  25.5087   -5.7449  45.0764
 SHN  C4C  C  CR5   0   0.273  27.7108   -3.9480  48.3653
 SHN  C4D  C  CR5   0   0.401  24.4973   -4.8668  51.1598
 SHN  CAA  C  CH2   0  -0.429  21.3461   -8.9083  48.8813
 SHN  CAB  C  CH2   0  -0.458  25.8918   -6.9843  42.8962
 SHN  CAC  C  CH2   0  -0.571  30.0990   -2.8755  48.1086
 SHN  CAD  C  CH2   0  -0.562  27.3483   -3.1192  52.7823
 SHN  CBA  C  CH2   0  -0.604  22.7131   -9.3703  49.3671
 SHN  CBB  C  CH2   0  -0.570  25.3408   -7.2357  41.4920
 SHN  CBC  C  CH2   0  -0.537  31.2499   -3.8735  48.3356
 SHN  CBD  C  CH2   0  -0.575  27.1097   -1.6115  52.7746
 SHN  CCA  C  C     0   0.556  22.7603  -10.8498  49.6376
 SHN  CCB  C  C     0   0.539  26.3107   -7.9426  40.5825
 SHN  CCC  C  C     0   0.527  30.8785   -4.9523  49.3143
 SHN  CCD  C  C     0   0.549  28.0984   -0.8505  53.6140
 SHN  CDA  C  CH2   0  -0.516  20.2715   -5.2989  49.8250
 SHN  CDC  C  CH2   0  -0.709  29.4415   -3.7085  45.0972
 SHN  CDD  C  CH2   0  -0.694  24.4987   -4.2879  53.6674
 SHN  CEA  C  C     0   0.533  18.8041   -5.6388  49.8532
 SHN  CEC  C  C     0   0.546  28.9225   -2.6871  44.1114
 SHN  CED  C  C     0   0.545  24.5682   -5.6140  54.3882
 SHN  CHA  C  C1    0  -0.516  23.2115   -5.4622  51.0827
 SHN  CHB  C  C1    0  -0.517  22.5507   -7.0957  46.6126
 SHN  CHC  C  C1    0  -0.528  26.6862   -5.0889  45.1667
 SHN  CHD  C  C1    0  -0.478  27.5648   -3.7299  49.7164
 SHN  NA   N  N     0  -0.515  23.1678   -6.0970  48.7426
 SHN  NC   N  N     0  -0.598  26.7845   -4.5655  47.5583
 SHN  O1A  O  OH1   0  -0.595  23.9615  -11.2347  50.0603
 SHN  O1B  O  O     0  -0.435  26.0440   -8.9108  39.9159
 SHN  O1C  O  OH1   0  -0.581  28.3200   -1.6664  44.7078
 SHN  O1D  O  O     0  -0.436  29.0352   -1.3385  54.1942
 SHN  O2A  O  O     0  -0.435  21.8389  -11.6135  49.4943
 SHN  O2B  O  OH1   0  -0.590  27.5106   -7.3691  40.5771
 SHN  O2C  O  O     0  -0.439  29.0645   -2.7677  42.9172
 SHN  O2D  O  OH1   0  -0.594  27.8225    0.4501  53.6416
 SHN  O3A  O  OH1   0  -0.585  18.2270   -5.2864  50.9975
 SHN  O3B  O  OH1   0  -0.584  22.3316   -4.6603  44.3827
 SHN  O3C  O  OH1   0  -0.591  30.8069   -4.4887  50.5609
 SHN  O3D  O  O     0  -0.434  23.6340   -6.1481  54.9302
 SHN  O4A  O  O     0  -0.432  18.2032   -6.1774  48.9558
 SHN  O4B  O  O     0  -0.438  21.0251   -5.1442  42.6455
 SHN  O4C  O  O     0  -0.432  30.6510   -6.1002  49.0270
 SHN  O4D  O  OH1   0  -0.583  25.7940   -6.1232  54.3756
 SHN  H1   H  HCH3  0   0.251  20.7399   -6.5867  52.1292
 SHN  H2   H  HCH3  0   0.250  19.8391   -7.7704  51.1963
 SHN  H3   H  HCH3  0   0.251  21.5375   -8.0394  51.5536
 SHN  H4   H  HCH3  0   0.254  24.8602   -8.8815  44.9046
 SHN  H5   H  HCH3  0   0.258  23.1276   -9.1773  44.7811
 SHN  H6   H  HCH3  0   0.252  24.0910   -9.0211  43.3221
 SHN  H7   H  HCH2  0   0.257  21.1424   -9.3704  47.9127
 SHN  H8   H  HCH2  0   0.257  20.5624   -9.2662  49.5508
 SHN  H9   H  HCH2  0   0.258  26.2383   -7.9147  43.3486
 SHN  H10  H  HCH2  0   0.271  26.7677   -6.3424  42.8091
 SHN  H11  H  HCH2  0   0.272  30.4499   -2.1275  47.3949
 SHN  H12  H  HCH2  0   0.266  29.8988   -2.3297  49.0315
 SHN  H13  H  HCH2  0   0.262  27.2866   -3.4984  53.8036
 SHN  H14  H  HCH2  0   0.261  28.3623   -3.3363  52.4409
 SHN  H15  H  HCH2  0   0.280  23.0264   -8.8517  50.2775
 SHN  H16  H  HCH2  0   0.287  23.4878   -9.1446  48.6275
 SHN  H17  H  HCH2  0   0.283  25.0822   -6.2765  41.0308
 SHN  H18  H  HCH2  0   0.268  24.4292   -7.8309  41.5095
 SHN  H19  H  HCH2  0   0.266  31.5219   -4.3460  47.3925
 SHN  H20  H  HCH2  0   0.277  32.1233   -3.3304  48.7034
 SHN  H21  H  HCH2  0   0.289  27.1576   -1.2239  51.7524
 SHN  H22  H  HCH2  0   0.288  26.1004   -1.3820  53.1283
 SHN  H23  H  HCH2  0   0.283  20.4939   -4.8228  48.8673
 SHN  H24  H  HCH2  0   0.278  20.4984   -4.5811  50.6134
 SHN  H25  H  HCH2  0   0.303  21.5885   -7.5079  43.9388
 SHN  H26  H  HCH2  0   0.301  22.5314   -7.2321  42.5141
 SHN  H27  H  HCH2  0   0.289  29.5918   -4.6442  44.5557
 SHN  H28  H  HCH2  0   0.307  30.4420   -3.3715  45.3885
 SHN  H29  H  HCH2  0   0.305  25.0085   -3.5488  54.2929
 SHN  H30  H  HCH2  0   0.289  23.4532   -3.9808  53.6271
 SHN  H31  H  H     0   0.255  22.6478   -5.4661  52.0072
 SHN  H32  H  H     0   0.264  21.7742   -7.6998  46.1600
 SHN  H33  H  H     0   0.253  27.2318   -4.9710  44.2399
 SHN  H34  H  H     0   0.263  28.3740   -3.2159  50.2191
 SHN  H37  H  HOH1  0   0.476  23.9621  -12.1899  50.2243
 SHN  H38  H  HOH1  0   0.477  28.0320   -1.0223  44.0428
 SHN  H39  H  HOH1  0   0.479  28.1028   -7.8452  39.9751
 SHN  H40  H  HOH1  0   0.476  28.4786    0.9154  54.1821
 SHN  H41  H  HOH1  0   0.476  17.2900   -5.5362  50.9848
 SHN  H42  H  HOH1  0   0.483  21.9352   -3.7798  44.2889
 SHN  H43  H  HOH1  0   0.477  30.5255   -5.1960  51.1612
 SHN  H44  H  HOH1  0   0.478  25.8089   -6.9628  54.8600
 SHN  H45  H  HNR5  0   0.440  24.8503   -5.6641  47.0542
 SHN  H46  H  HNR5  0   0.432  25.1704   -5.0021  49.1783
 SHN  H47  H  HCH1  0   0.284  20.2751   -7.2375  48.1405
 SHN  H48  H  HCR5  0   0.289  24.5070   -5.4217  43.2576
 SHN  CDB  C  CH2   0  -0.565  22.3953   -6.8840  43.5398
 SHN  CEB  C  C     0   0.549  21.8477   -5.4804  43.4592

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
 SHN  O1B  CCB  double    1.205  0.020  1.205
 SHN  O2B  CCB  single    1.330  0.020  1.330
 SHN  CCB  CBB  single    1.506  0.020  1.506
 SHN  CBB  CAB  single    1.529  0.020  1.529
 SHN  O4B  CEB  double    1.205  0.020  1.205
 SHN  CAB  C3B  single    1.529  0.020  1.529
 SHN  O2C  CEC  double    1.205  0.020  1.205
 SHN  CEB  CDB  single    1.509  0.020  1.509
 SHN  CEB  O3B  single    1.326  0.020  1.326
 SHN  CDB  C2B  single    1.531  0.020  1.531
 SHN  C3B  C2B  single    1.559  0.020  1.559
 SHN  C3B  C4B  single    1.509  0.020  1.509
 SHN  CMB  C2B  single    1.536  0.020  1.536
 SHN  O1C  CEC  single    1.327  0.020  1.327
 SHN  CEC  CDC  single    1.511  0.020  1.511
 SHN  C2B  C1B  single    1.518  0.020  1.518
 SHN  C4B  CHC  aromatic  1.351  0.020  1.351
 SHN  C4B  NB   aromatic  1.367  0.020  1.367
 SHN  CHC  C1C  aromatic  1.428  0.020  1.428
 SHN  CDC  C2C  single    1.492  0.020  1.492
 SHN  C1B  NB   aromatic  1.342  0.020  1.342
 SHN  C1B  CHB  aromatic  1.365  0.020  1.365
 SHN  C1C  C2C  aromatic  1.447  0.020  1.447
 SHN  C1C  NC   aromatic  1.326  0.020  1.326
 SHN  C2C  C3C  aromatic  1.361  0.020  1.361
 SHN  CHB  C4A  aromatic  1.409  0.020  1.409
 SHN  NC   C4C  aromatic  1.375  0.020  1.375
 SHN  C3C  C4C  aromatic  1.447  0.020  1.447
 SHN  C3C  CAC  single    1.493  0.020  1.493
 SHN  C4A  NA   aromatic  1.312  0.020  1.312
 SHN  C4A  C3A  single    1.510  0.020  1.510
 SHN  C4C  CHD  aromatic  1.376  0.020  1.376
 SHN  O4A  CEA  double    1.207  0.020  1.207
 SHN  O2A  CCA  double    1.205  0.020  1.205
 SHN  CAC  CBC  single    1.540  0.020  1.540
 SHN  NA   C1A  aromatic  1.372  0.020  1.372
 SHN  CCA  CBA  single    1.505  0.020  1.505
 SHN  CCA  O1A  single    1.330  0.020  1.330
 SHN  CBA  CAA  single    1.522  0.020  1.522
 SHN  CBC  CCC  single    1.503  0.020  1.503
 SHN  C3A  CAA  single    1.536  0.020  1.536
 SHN  C3A  C2A  single    1.544  0.020  1.544
 SHN  CHD  C1D  aromatic  1.396  0.020  1.396
 SHN  CEA  CDA  single    1.506  0.020  1.506
 SHN  CEA  O3A  single    1.329  0.020  1.329
 SHN  ND   C1D  aromatic  1.369  0.020  1.369
 SHN  ND   C4D  aromatic  1.348  0.020  1.348
 SHN  CDA  C2A  single    1.555  0.020  1.555
 SHN  C1A  C2A  single    1.523  0.020  1.523
 SHN  C1A  CHA  aromatic  1.357  0.020  1.357
 SHN  C2A  CMA  single    1.524  0.020  1.524
 SHN  CCC  O4C  double    1.205  0.020  1.205
 SHN  CCC  O3C  single    1.332  0.020  1.332
 SHN  C1D  C2D  aromatic  1.411  0.020  1.411
 SHN  C4D  CHA  aromatic  1.419  0.020  1.419
 SHN  C4D  C3D  aromatic  1.412  0.020  1.412
 SHN  C2D  C3D  aromatic  1.388  0.020  1.388
 SHN  C2D  CAD  single    1.493  0.020  1.493
 SHN  C3D  CDD  single    1.495  0.020  1.495
 SHN  CBD  CAD  single    1.526  0.020  1.526
 SHN  CBD  CCD  single    1.504  0.020  1.504
 SHN  O1D  CCD  double    1.205  0.020  1.205
 SHN  CCD  O2D  single    1.330  0.020  1.330
 SHN  CDD  CED  single    1.511  0.020  1.511
 SHN  O3D  CED  double    1.205  0.020  1.205
 SHN  CED  O4D  single    1.327  0.020  1.327
 SHN  CMA  H1   single    0.970  0.020  1.090
 SHN  CMA  H2   single    0.970  0.020  1.090
 SHN  CMA  H3   single    0.970  0.020  1.090
 SHN  CMB  H4   single    0.970  0.020  1.090
 SHN  CMB  H5   single    0.970  0.020  1.090
 SHN  CMB  H6   single    0.970  0.020  1.090
 SHN  CAA  H7   single    0.970  0.020  1.090
 SHN  CAA  H8   single    0.970  0.020  1.090
 SHN  CAB  H9   single    0.970  0.020  1.090
 SHN  CAB  H10  single    0.970  0.020  1.090
 SHN  CAC  H11  single    0.970  0.020  1.090
 SHN  CAC  H12  single    0.970  0.020  1.090
 SHN  CAD  H13  single    0.970  0.020  1.090
 SHN  CAD  H14  single    0.970  0.020  1.090
 SHN  CBA  H15  single    0.970  0.020  1.090
 SHN  CBA  H16  single    0.970  0.020  1.090
 SHN  CBB  H17  single    0.970  0.020  1.090
 SHN  CBB  H18  single    0.970  0.020  1.090
 SHN  CBC  H19  single    0.970  0.020  1.090
 SHN  CBC  H20  single    0.970  0.020  1.090
 SHN  CBD  H21  single    0.970  0.020  1.090
 SHN  CBD  H22  single    0.970  0.020  1.090
 SHN  CDA  H23  single    0.970  0.020  1.090
 SHN  CDA  H24  single    0.970  0.020  1.090
 SHN  CDB  H25  single    0.970  0.020  1.090
 SHN  CDB  H26  single    0.970  0.020  1.090
 SHN  CDC  H27  single    0.970  0.020  1.090
 SHN  CDC  H28  single    0.970  0.020  1.090
 SHN  CDD  H29  single    0.970  0.020  1.090
 SHN  CDD  H30  single    0.970  0.020  1.090
 SHN  CHA  H31  single    0.930  0.020  1.080
 SHN  CHB  H32  single    0.930  0.020  1.080
 SHN  CHC  H33  single    0.930  0.020  1.080
 SHN  CHD  H34  single    0.930  0.020  1.080
 SHN  O1A  H37  single    0.850  0.020  0.980
 SHN  O1C  H38  single    0.850  0.020  0.980
 SHN  O2B  H39  single    0.850  0.020  0.980
 SHN  O2D  H40  single    0.850  0.020  0.980
 SHN  O3A  H41  single    0.850  0.020  0.980
 SHN  O3B  H42  single    0.850  0.020  0.980
 SHN  O3C  H43  single    0.850  0.020  0.980
 SHN  O4D  H44  single    0.850  0.020  0.980
 SHN  NB   H45  single    0.860  0.020  1.020
 SHN  ND   H46  single    0.860  0.020  1.020
 SHN  C3A  H47  single    0.970  0.020  1.090
 SHN  C3B  H48  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
 SHN  CDA  C2A  C3A  109.97  3.000
 SHN  CDA  C2A  C1A  105.65  3.000
 SHN  C3A  C2A  C1A  100.59  3.000
 SHN  C1A  C2A  CMA  114.18  3.000
 SHN  CDA  C2A  CMA  109.73  3.000
 SHN  C3A  C2A  CMA  115.99  3.000
 SHN  CDB  C2B  C3B  112.96  3.000
 SHN  C3B  C2B  C1B  103.22  3.000
 SHN  CDB  C2B  C1B  113.05  3.000
 SHN  C1B  C2B  CMB  106.42  3.000
 SHN  C3B  C2B  CMB  112.89  3.000
 SHN  CDB  C2B  CMB  108.15  3.000
 SHN  H3   CMA  H2   107.40  3.000
 SHN  H3   CMA  H1   107.28  3.000
 SHN  H2   CMA  H1   107.20  3.000
 SHN  H3   CMA  C2A  112.08  3.000
 SHN  H2   CMA  C2A  111.62  3.000
 SHN  H1   CMA  C2A  111.00  3.000
 SHN  H6   CMB  H5   107.29  3.000
 SHN  H6   CMB  H4   108.13  3.000
 SHN  H5   CMB  H4   107.83  3.000
 SHN  H6   CMB  C2B  111.47  3.000
 SHN  H5   CMB  C2B  110.21  3.000
 SHN  H4   CMB  C2B  111.73  3.000
 SHN  H45  NB   C4B  121.63  3.000
 SHN  H45  NB   C1B  123.65  3.000
 SHN  C4B  NB   C1B  114.72  3.000
 SHN  H46  ND   C4D  124.94  3.000
 SHN  H46  ND   C1D  124.48  3.000
 SHN  C4D  ND   C1D  110.57  3.000
 SHN  NA   C1A  CHA  125.44  3.000
 SHN  CHA  C1A  C2A  123.16  3.000
 SHN  NA   C1A  C2A  111.34  3.000
 SHN  CHB  C1B  NB   127.44  3.000
 SHN  CHB  C1B  C2B  123.79  3.000
 SHN  NB   C1B  C2B  108.66  3.000
 SHN  NC   C1C  CHC  125.63  3.000
 SHN  NC   C1C  C2C  111.80  3.000
 SHN  CHC  C1C  C2C  122.57  3.000
 SHN  CHD  C1D  C2D  127.55  3.000
 SHN  C2D  C1D  ND   107.15  3.000
 SHN  CHD  C1D  ND   125.29  3.000
 SHN  CDC  C2C  C3C  128.28  3.000
 SHN  C3C  C2C  C1C  106.19  3.000
 SHN  CDC  C2C  C1C  125.53  3.000
 SHN  CAD  C2D  C3D  127.18  3.000
 SHN  CAD  C2D  C1D  125.61  3.000
 SHN  C3D  C2D  C1D  107.16  3.000
 SHN  H47  C3A  CAA  106.25  3.000
 SHN  H47  C3A  C4A  110.12  3.000
 SHN  CAA  C3A  C4A  110.76  3.000
 SHN  H47  C3A  C2A  111.34  3.000
 SHN  CAA  C3A  C2A  116.94  3.000
 SHN  C4A  C3A  C2A  101.38  3.000
 SHN  H48  C3B  CAB  106.49  3.000
 SHN  H48  C3B  C4B  106.47  3.000
 SHN  CAB  C3B  C4B  113.23  3.000
 SHN  H48  C3B  C2B  109.14  3.000
 SHN  C4B  C3B  C2B  103.49  3.000
 SHN  CAB  C3B  C2B  117.53  3.000
 SHN  CAC  C3C  C4C  126.93  3.000
 SHN  CAC  C3C  C2C  127.40  3.000
 SHN  C4C  C3C  C2C  105.63  3.000
 SHN  CDD  C3D  C4D  124.60  3.000
 SHN  CDD  C3D  C2D  127.71  3.000
 SHN  C4D  C3D  C2D  107.69  3.000
 SHN  NA   C4A  CHB  126.71  3.000
 SHN  NA   C4A  C3A  113.61  3.000
 SHN  CHB  C4A  C3A  119.63  3.000
 SHN  CHC  C4B  C3B  126.15  3.000
 SHN  CHC  C4B  NB   125.57  3.000
 SHN  C3B  C4B  NB   108.25  3.000
 SHN  NC   C4C  CHD  125.16  3.000
 SHN  CHD  C4C  C3C  124.26  3.000
 SHN  NC   C4C  C3C  110.57  3.000
 SHN  CHA  C4D  C3D  127.05  3.000
 SHN  C3D  C4D  ND   107.42  3.000
 SHN  CHA  C4D  ND   125.52  3.000
 SHN  H8   CAA  H7   105.75  3.000
 SHN  H8   CAA  CBA  110.46  3.000
 SHN  H7   CAA  CBA  108.78  3.000
 SHN  H8   CAA  C3A  108.47  3.000
 SHN  H7   CAA  C3A  107.71  3.000
 SHN  CBA  CAA  C3A  115.22  3.000
 SHN  H10  CAB  H9   106.27  3.000
 SHN  H10  CAB  CBB  108.25  3.000
 SHN  H9   CAB  CBB  110.79  3.000
 SHN  H10  CAB  C3B  107.94  3.000
 SHN  H9   CAB  C3B  110.44  3.000
 SHN  CBB  CAB  C3B  112.87  3.000
 SHN  H12  CAC  H11  105.62  3.000
 SHN  H12  CAC  CBC  109.67  3.000
 SHN  H11  CAC  CBC  107.46  3.000
 SHN  H12  CAC  C3C  111.05  3.000
 SHN  H11  CAC  C3C  109.89  3.000
 SHN  CBC  CAC  C3C  112.83  3.000
 SHN  H14  CAD  H13  106.03  3.000
 SHN  H14  CAD  CBD  109.87  3.000
 SHN  H13  CAD  CBD  109.82  3.000
 SHN  H14  CAD  C2D  110.15  3.000
 SHN  H13  CAD  C2D  109.66  3.000
 SHN  CBD  CAD  C2D  111.18  3.000
 SHN  H16  CBA  H15  105.18  3.000
 SHN  H16  CBA  CCA  107.58  3.000
 SHN  H15  CBA  CCA  107.91  3.000
 SHN  H16  CBA  CAA  110.94  3.000
 SHN  H15  CBA  CAA  112.27  3.000
 SHN  CCA  CBA  CAA  112.58  3.000
 SHN  H18  CBB  H17  106.72  3.000
 SHN  H18  CBB  CCB  107.00  3.000
 SHN  H17  CBB  CCB  107.99  3.000
 SHN  H18  CBB  CAB  112.13  3.000
 SHN  H17  CBB  CAB  109.13  3.000
 SHN  CCB  CBB  CAB  113.56  3.000
 SHN  H20  CBC  H19  107.91  3.000
 SHN  H20  CBC  CCC  109.58  3.000
 SHN  H19  CBC  CCC  108.30  3.000
 SHN  H20  CBC  CAC  108.97  3.000
 SHN  H19  CBC  CAC  109.88  3.000
 SHN  CCC  CBC  CAC  112.11  3.000
 SHN  H22  CBD  H21  105.56  3.000
 SHN  H22  CBD  CCD  108.66  3.000
 SHN  H21  CBD  CCD  108.26  3.000
 SHN  H22  CBD  CAD  110.48  3.000
 SHN  H21  CBD  CAD  110.35  3.000
 SHN  CCD  CBD  CAD  113.22  3.000
 SHN  O2A  CCA  O1A  123.00  3.000
 SHN  O1A  CCA  CBA  111.71  3.000
 SHN  O2A  CCA  CBA  125.28  3.000
 SHN  O2B  CCB  O1B  122.94  3.000
 SHN  O2B  CCB  CBB  112.40  3.000
 SHN  O1B  CCB  CBB  124.65  3.000
 SHN  O4C  CCC  O3C  122.99  3.000
 SHN  O3C  CCC  CBC  111.89  3.000
 SHN  O4C  CCC  CBC  125.11  3.000
 SHN  O2D  CCD  O1D  123.18  3.000
 SHN  O2D  CCD  CBD  111.72  3.000
 SHN  O1D  CCD  CBD  125.09  3.000
 SHN  H24  CDA  H23  107.74  3.000
 SHN  H24  CDA  CEA  109.74  3.000
 SHN  H23  CDA  CEA  108.25  3.000
 SHN  H24  CDA  C2A  108.60  3.000
 SHN  H23  CDA  C2A  109.36  3.000
 SHN  CEA  CDA  C2A  113.02  3.000
 SHN  H28  CDC  H27  105.66  3.000
 SHN  H28  CDC  CEC  106.21  3.000
 SHN  H27  CDC  CEC  107.64  3.000
 SHN  H28  CDC  C2C  110.03  3.000
 SHN  H27  CDC  C2C  111.76  3.000
 SHN  CEC  CDC  C2C  114.99  3.000
 SHN  H30  CDD  H29  106.12  3.000
 SHN  H30  CDD  CED  107.99  3.000
 SHN  H29  CDD  CED  107.37  3.000
 SHN  H30  CDD  C3D  111.39  3.000
 SHN  H29  CDD  C3D  110.01  3.000
 SHN  CED  CDD  C3D  113.60  3.000
 SHN  O4A  CEA  O3A  122.84  3.000
 SHN  O3A  CEA  CDA  112.29  3.000
 SHN  O4A  CEA  CDA  124.87  3.000
 SHN  O2C  CEC  O1C  123.38  3.000
 SHN  O1C  CEC  CDC  112.50  3.000
 SHN  O2C  CEC  CDC  124.10  3.000
 SHN  O4D  CED  O3D  123.38  3.000
 SHN  O4D  CED  CDD  112.00  3.000
 SHN  O3D  CED  CDD  124.61  3.000
 SHN  H31  CHA  C4D  115.26  3.000
 SHN  H31  CHA  C1A  117.01  3.000
 SHN  C4D  CHA  C1A  127.73  3.000
 SHN  H32  CHB  C4A  115.37  3.000
 SHN  H32  CHB  C1B  116.10  3.000
 SHN  C4A  CHB  C1B  128.54  3.000
 SHN  H33  CHC  C4B  115.80  3.000
 SHN  H33  CHC  C1C  116.34  3.000
 SHN  C4B  CHC  C1C  127.85  3.000
 SHN  H34  CHD  C4C  116.87  3.000
 SHN  H34  CHD  C1D  114.71  3.000
 SHN  C4C  CHD  C1D  128.42  3.000
 SHN  C4A  NA   C1A  108.67  3.000
 SHN  C4C  NC   C1C  105.81  3.000
 SHN  H37  O1A  CCA  109.85  3.000
 SHN  H38  O1C  CEC  109.73  3.000
 SHN  H39  O2B  CCB  109.99  3.000
 SHN  H40  O2D  CCD  109.92  3.000
 SHN  H41  O3A  CEA  109.87  3.000
 SHN  H42  O3B  CEB  110.17  3.000
 SHN  H43  O3C  CCC  109.95  3.000
 SHN  H44  O4D  CED  109.97  3.000
 SHN  H26  CDB  H25  104.62  3.000
 SHN  H26  CDB  CEB  106.96  3.000
 SHN  H25  CDB  CEB  106.38  3.000
 SHN  H26  CDB  C2B  109.36  3.000
 SHN  H25  CDB  C2B  109.82  3.000
 SHN  CEB  CDB  C2B  118.76  3.000
 SHN  O4B  CEB  O3B  123.14  3.000
 SHN  O3B  CEB  CDB  113.93  3.000
 SHN  O4B  CEB  CDB  122.92  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
 SHN  CONST_01  C1C  CHC  C4B  NB      0.00   0.0  0
 SHN  CONST_02  C4A  CHB  C1B  NB      0.00   0.0  0
 SHN  CONST_03  C4C  CHD  C1D  ND      0.00   0.0  0
 SHN  CONST_04  C3D  C2D  C1D  ND      0.00   0.0  0
 SHN  CONST_05  C1A  CHA  C4D  ND      0.00   0.0  0
 SHN  CONST_06  C2D  C3D  C4D  ND      0.00   0.0  0
 SHN  CONST_07  CHB  C4A  NA   C1A   180.00   0.0  0
 SHN  CONST_08  C3D  C4D  CHA  C1A   180.00   0.0  0
 SHN  CONST_09  CHC  C4B  NB   C1B   180.00   0.0  0
 SHN  CONST_10  NA   C4A  CHB  C1B     0.00   0.0  0
 SHN  CONST_11  C4C  C3C  C2C  C1C     0.00   0.0  0
 SHN  CONST_12  C3C  C4C  NC   C1C     0.00   0.0  0
 SHN  CONST_13  CHD  C4C  NC   C1C   180.00   0.0  0
 SHN  CONST_14  NC   C4C  CHD  C1D     0.00   0.0  0
 SHN  CONST_15  C3C  C4C  CHD  C1D   180.00   0.0  0
 SHN  CONST_16  CHA  C4D  ND   C1D   180.00   0.0  0
 SHN  CONST_17  C3D  C4D  ND   C1D     0.00   0.0  0
 SHN  CONST_18  C4D  C3D  C2D  C1D     0.00   0.0  0
 SHN  CONST_19  C4B  CHC  C1C  C2C   180.00   0.0  0
 SHN  CONST_20  C4C  NC   C1C  C2C     0.00   0.0  0
 SHN  CONST_21  NC   C4C  C3C  C2C     0.00   0.0  0
 SHN  CONST_22  CHD  C4C  C3C  C2C   180.00   0.0  0
 SHN  CONST_23  C4C  CHD  C1D  C2D   180.00   0.0  0
 SHN  CONST_24  C4D  ND   C1D  C2D     0.00   0.0  0
 SHN  CONST_25  CHA  C4D  C3D  C2D   180.00   0.0  0
 SHN  CONST_26  CHC  C1C  C2C  C3C   180.00   0.0  0
 SHN  CONST_27  NC   C1C  C2C  C3C     0.00   0.0  0
 SHN  CONST_28  CHD  C1D  C2D  C3D   180.00   0.0  0
 SHN  CONST_29  CHA  C1A  NA   C4A   180.00   0.0  0
 SHN  CONST_30  NC   C1C  CHC  C4B     0.00   0.0  0
 SHN  CONST_31  CHB  C1B  NB   C4B   180.00   0.0  0
 SHN  CONST_32  CHC  C1C  NC   C4C   180.00   0.0  0
 SHN  CONST_33  CHD  C1D  ND   C4D   180.00   0.0  0
 SHN  CONST_34  NA   C1A  CHA  C4D     0.00   0.0  0
 SHN  CONST_35  CAD  C2D  C1D  ND    180.00   0.0  0
 SHN  CONST_36  CDD  C3D  C4D  ND    180.00   0.0  0
 SHN  CONST_37  CAC  C3C  C2C  C1C   180.00   0.0  0
 SHN  CONST_38  CDD  C3D  C2D  C1D   180.00   0.0  0
 SHN  CONST_39  CDC  C2C  C3C  C4C   180.00   0.0  0
 SHN  CONST_40  CAD  C2D  C3D  C4D   180.00   0.0  0
 SHN  CONST_41  NC   C4C  C3C  CAC   180.00   0.0  0
 SHN  CONST_42  CHD  C4C  C3C  CAC     0.00   0.0  0
 SHN  CONST_43  CHD  C1D  C2D  CAD     0.00   0.0  0
 SHN  CONST_44  CHC  C1C  C2C  CDC     0.00   0.0  0
 SHN  CONST_45  NC   C1C  C2C  CDC   180.00   0.0  0
 SHN  CONST_46  CHA  C4D  C3D  CDD     0.00   0.0  0
 SHN  CONST_47  H31  CHA  C1A  C2A     0.00   0.0  0
 SHN  CONST_48  H45  NB   C1B  C2B   180.00   0.0  0
 SHN  CONST_49  H32  CHB  C1B  C2B     0.00   0.0  0
 SHN  CONST_50  H33  CHC  C4B  NB    180.00   0.0  0
 SHN  CONST_51  H32  CHB  C1B  NB    180.00   0.0  0
 SHN  CONST_52  H34  CHD  C1D  ND    180.00   0.0  0
 SHN  CONST_53  H31  CHA  C4D  ND    180.00   0.0  0
 SHN  CONST_54  H33  CHC  C1C  C2C     0.00   0.0  0
 SHN  CONST_55  H34  CHD  C1D  C2D     0.00   0.0  0
 SHN  CONST_56  H46  ND   C1D  C2D   180.00   0.0  0
 SHN  CONST_57  H32  CHB  C4A  C3A     0.00   0.0  0
 SHN  CONST_58  H33  CHC  C4B  C3B     0.00   0.0  0
 SHN  CONST_59  H45  NB   C4B  C3B   180.00   0.0  0
 SHN  CONST_60  H34  CHD  C4C  C3C     0.00   0.0  0
 SHN  CONST_61  H46  ND   C4D  C3D   180.00   0.0  0
 SHN  CONST_62  H31  CHA  C4D  C3D     0.00   0.0  0
 SHN  CONST_63  H46  ND   C4D  CHA     0.00   0.0  0
 SHN  CONST_64  H45  NB   C1B  CHB     0.00   0.0  0
 SHN  CONST_65  H45  NB   C4B  CHC     0.00   0.0  0
 SHN  CONST_66  H46  ND   C1D  CHD     0.00   0.0  0
 SHN  CONST_67  H32  CHB  C4A  NA    180.00   0.0  0
 SHN  CONST_68  H31  CHA  C1A  NA    180.00   0.0  0
 SHN  CONST_69  H33  CHC  C1C  NC    180.00   0.0  0
 SHN  CONST_70  H34  CHD  C4C  NC    180.00   0.0  0
 SHN  CONST_71  H37  O1A  CCA  CBA   180.00   0.0  0
 SHN  CONST_72  H39  O2B  CCB  CBB   180.00   0.0  0
 SHN  CONST_73  H43  O3C  CCC  CBC   180.00   0.0  0
 SHN  CONST_74  H40  O2D  CCD  CBD   180.00   0.0  0
 SHN  CONST_75  H41  O3A  CEA  CDA   180.00   0.0  0
 SHN  CONST_76  H42  O3B  CEB  CDB   180.00   0.0  0
 SHN  CONST_77  H38  O1C  CEC  CDC   180.00   0.0  0
 SHN  CONST_78  H44  O4D  CED  CDD   180.00   0.0  0
 SHN  CONST_79  H39  O2B  CCB  O1B     0.00   0.0  0
 SHN  CONST_80  H40  O2D  CCD  O1D     0.00   0.0  0
 SHN  CONST_81  H37  O1A  CCA  O2A     0.00   0.0  0
 SHN  CONST_82  H38  O1C  CEC  O2C     0.00   0.0  0
 SHN  CONST_83  H44  O4D  CED  O3D     0.00   0.0  0
 SHN  CONST_84  H41  O3A  CEA  O4A     0.00   0.0  0
 SHN  CONST_85  H42  O3B  CEB  O4B     0.00   0.0  0
 SHN  CONST_86  H43  O3C  CCC  O4C     0.00   0.0  0
 SHN  Var_01    C4A  NA   C1A  C2A    -9.60  30.0  1
 SHN  Var_02    C4D  CHA  C1A  C2A  -175.97  30.0  1
 SHN  Var_03    C4B  NB   C1B  C2B     4.49  30.0  1
 SHN  Var_04    C4A  CHB  C1B  C2B   177.77  30.0  1
 SHN  Var_05    C3A  C4A  NA   C1A    -4.92  30.0  1
 SHN  Var_06    C3B  C4B  NB   C1B     4.26  30.0  1
 SHN  Var_07    C3A  C4A  CHB  C1B  -177.32  30.0  1
 SHN  Var_08    C3B  C4B  CHC  C1C   179.01  30.0  1
 SHN  Var_09    CEC  CDC  C2C  C1C    71.00  30.0  2
 SHN  Var_10    CBD  CAD  C2D  C1D    87.89  30.0  2
 SHN  Var_11    CBC  CAC  C3C  C2C   -79.87  30.0  2
 SHN  Var_12    CED  CDD  C3D  C2D  -102.23  30.0  2
 SHN  Var_13    CEC  CDC  C2C  C3C  -109.23  30.0  2
 SHN  Var_14    CBD  CAD  C2D  C3D   -89.25  30.0  2
 SHN  Var_15    CBC  CAC  C3C  C4C    97.28  30.0  2
 SHN  Var_16    CED  CDD  C3D  C4D    77.47  30.0  2
 SHN  Var_17    CDC  C2C  C3C  CAC    -2.56  30.0  1
 SHN  Var_18    H27  CDC  C2C  C1C   -52.10  30.0  2
 SHN  Var_19    H28  CDC  C2C  C1C  -169.15  30.0  2
 SHN  Var_20    H13  CAD  C2D  C1D  -150.46  30.0  2
 SHN  Var_21    H14  CAD  C2D  C1D   -34.15  30.0  2
 SHN  Var_22    H11  CAC  C3C  C2C    40.04  30.0  2
 SHN  Var_23    H12  CAC  C3C  C2C   156.53  30.0  2
 SHN  Var_24    H29  CDD  C3D  C2D    18.16  30.0  2
 SHN  Var_25    H30  CDD  C3D  C2D   135.55  30.0  2
 SHN  Var_26    H27  CDC  C2C  C3C   127.68  30.0  2
 SHN  Var_27    H28  CDC  C2C  C3C    10.62  30.0  2
 SHN  Var_28    H13  CAD  C2D  C3D    32.39  30.0  2
 SHN  Var_29    H14  CAD  C2D  C3D   148.71  30.0  2
 SHN  Var_30    H11  CAC  C3C  C4C  -142.82  30.0  2
 SHN  Var_31    H12  CAC  C3C  C4C   -26.33  30.0  2
 SHN  Var_32    H29  CDD  C3D  C4D  -162.14  30.0  2
 SHN  Var_33    H30  CDD  C3D  C4D   -44.75  30.0  2
 SHN  Var_34    O4A  CEA  CDA  C2A   -74.65  30.0  2
 SHN  Var_35    O3A  CEA  CDA  C2A   104.86  30.0  2
 SHN  Var_36    O4B  CEB  CDB  C2B   163.81  30.0  2
 SHN  Var_37    O3B  CEB  CDB  C2B   -17.61  30.0  2
 SHN  Var_38    O2C  CEC  CDC  C2C  -146.62  30.0  2
 SHN  Var_39    O1C  CEC  CDC  C2C    35.05  30.0  2
 SHN  Var_40    CCD  CBD  CAD  C2D  -179.29  30.0  1
 SHN  Var_41    CCA  CBA  CAA  C3A   174.33  30.0  2
 SHN  Var_42    CCB  CBB  CAB  C3B  -179.05  30.0  1
 SHN  Var_43    CCC  CBC  CAC  C3C   -59.01  30.0  3
 SHN  Var_44    O3D  CED  CDD  C3D  -130.81  30.0  3
 SHN  Var_45    O4D  CED  CDD  C3D    50.15  30.0  3
 SHN  Var_46    H21  CBD  CAD  C2D   -57.77  30.0  1
 SHN  Var_47    H22  CBD  CAD  C2D    58.58  30.0  1
 SHN  Var_48    H15  CBA  CAA  C3A    52.31  30.0  2
 SHN  Var_49    H16  CBA  CAA  C3A   -65.06  30.0  2
 SHN  Var_50    H17  CBB  CAB  C3B    60.43  30.0  1
 SHN  Var_51    H18  CBB  CAB  C3B   -57.60  30.0  1
 SHN  Var_52    H19  CBC  CAC  C3C    61.47  30.0  3
 SHN  Var_53    H20  CBC  CAC  C3C   179.51  30.0  3
 SHN  Var_54    O2A  CCA  CBA  CAA     0.13  30.0  2
 SHN  Var_55    O1A  CCA  CBA  CAA   179.97  30.0  2
 SHN  Var_56    O1B  CCB  CBB  CAB   130.76  30.0  3
 SHN  Var_57    O2B  CCB  CBB  CAB   -50.01  30.0  3
 SHN  Var_58    O4C  CCC  CBC  CAC   107.24  30.0  3
 SHN  Var_59    O3C  CCC  CBC  CAC   -71.83  30.0  3
 SHN  Var_60    O1D  CCD  CBD  CAD     3.50  30.0  3
 SHN  Var_61    O2D  CCD  CBD  CAD  -176.78  30.0  3
 SHN  Var_62    H7   CAA  CBA  CCA   -64.65  30.0  3
 SHN  Var_63    H8   CAA  CBA  CCA    50.99  30.0  3
 SHN  Var_64    H9   CAB  CBB  CCB   -54.60  30.0  3
 SHN  Var_65    H10  CAB  CBB  CCB    61.55  30.0  3
 SHN  Var_66    H11  CAC  CBC  CCC   179.70  30.0  1
 SHN  Var_67    H12  CAC  CBC  CCC    65.35  30.0  1
 SHN  Var_68    H13  CAD  CBD  CCD    59.16  30.0  3
 SHN  Var_69    H14  CAD  CBD  CCD   -57.09  30.0  3
 SHN  Var_70    H15  CBA  CCA  O1A   -55.57  30.0  3
 SHN  Var_71    H16  CBA  CCA  O1A    57.45  30.0  3
 SHN  Var_72    H17  CBB  CCB  O1B  -108.07  30.0  3
 SHN  Var_73    H18  CBB  CCB  O1B     6.48  30.0  3
 SHN  Var_74    H27  CDC  CEC  O1C   160.32  30.0  3
 SHN  Var_75    H28  CDC  CEC  O1C   -86.89  30.0  3
 SHN  Var_76    H21  CBD  CCD  O1D  -119.19  30.0  1
 SHN  Var_77    H22  CBD  CCD  O1D   126.64  30.0  1
 SHN  Var_78    H15  CBA  CCA  O2A   124.58  30.0  3
 SHN  Var_79    H16  CBA  CCA  O2A  -122.40  30.0  3
 SHN  Var_80    H17  CBB  CCB  O2B    71.16  30.0  3
 SHN  Var_81    H18  CBB  CCB  O2B  -174.28  30.0  3
 SHN  Var_82    H27  CDC  CEC  O2C   -21.36  30.0  3
 SHN  Var_83    H28  CDC  CEC  O2C    91.44  30.0  3
 SHN  Var_84    H21  CBD  CCD  O2D    60.53  30.0  1
 SHN  Var_85    H22  CBD  CCD  O2D   -53.64  30.0  1
 SHN  Var_86    H23  CDA  CEA  O3A  -133.85  30.0  3
 SHN  Var_87    H24  CDA  CEA  O3A   -16.52  30.0  3
 SHN  Var_88    H25  CDB  CEB  O3B   106.76  30.0  3
 SHN  Var_89    H26  CDB  CEB  O3B  -141.84  30.0  3
 SHN  Var_90    H19  CBC  CCC  O3C   166.77  30.0  1
 SHN  Var_91    H20  CBC  CCC  O3C    49.29  30.0  1
 SHN  Var_92    H29  CDD  CED  O3D   107.32  30.0  2
 SHN  Var_93    H30  CDD  CED  O3D    -6.72  30.0  2
 SHN  Var_94    H23  CDA  CEA  O4A    46.64  30.0  3
 SHN  Var_95    H24  CDA  CEA  O4A   163.97  30.0  3
 SHN  Var_96    H25  CDB  CEB  O4B   -71.83  30.0  3
 SHN  Var_97    H26  CDB  CEB  O4B    39.57  30.0  3
 SHN  Var_98    H19  CBC  CCC  O4C   -14.15  30.0  1
 SHN  Var_99    H20  CBC  CCC  O4C  -131.64  30.0  1
 SHN  Var_100   H29  CDD  CED  O4D   -71.72  30.0  2
 SHN  Var_101   H30  CDD  CED  O4D   174.23  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
 SHN  chir_01  C2A  C3A  C1A  CMA  positiv
 SHN  chir_02  C2B  C3B  CMB  C1B  negativ
 SHN  chir_03  C3A  C4A  CAA  C2A  negativ
 SHN  chir_04  C3B  CAB  C2B  C4B  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
 SHN  plan-1  ND   0.020
 SHN  plan-1  C1D  0.020
 SHN  plan-1  C2D  0.020
 SHN  plan-1  C3D  0.020
 SHN  plan-1  C4D  0.020
 SHN  plan-1  CAD  0.020
 SHN  plan-1  CDD  0.020
 SHN  plan-1  CHA  0.020
 SHN  plan-1  CHD  0.020
 SHN  plan-1  H46  0.020
 SHN  plan-2  CBA  0.020
 SHN  plan-2  CCA  0.020
 SHN  plan-2  O1A  0.020
 SHN  plan-2  O2A  0.020
 SHN  plan-2  H37  0.020
 SHN  plan-3  CBB  0.020
 SHN  plan-3  CCB  0.020
 SHN  plan-3  O1B  0.020
 SHN  plan-3  O2B  0.020
 SHN  plan-3  H39  0.020
 SHN  plan-4  CBC  0.020
 SHN  plan-4  CCC  0.020
 SHN  plan-4  O3C  0.020
 SHN  plan-4  O4C  0.020
 SHN  plan-4  H43  0.020
 SHN  plan-5  CBD  0.020
 SHN  plan-5  CCD  0.020
 SHN  plan-5  O1D  0.020
 SHN  plan-5  O2D  0.020
 SHN  plan-5  H40  0.020
 SHN  plan-6  CDA  0.020
 SHN  plan-6  CEA  0.020
 SHN  plan-6  O3A  0.020
 SHN  plan-6  O4A  0.020
 SHN  plan-6  H41  0.020
 SHN  plan-7  CDC  0.020
 SHN  plan-7  CEC  0.020
 SHN  plan-7  O1C  0.020
 SHN  plan-7  O2C  0.020
 SHN  plan-7  H38  0.020
 SHN  plan-8  CDD  0.020
 SHN  plan-8  CED  0.020
 SHN  plan-8  O3D  0.020
 SHN  plan-8  O4D  0.020
 SHN  plan-8  H44  0.020
 SHN  plan-9  O3B  0.020
 SHN  plan-9  O4B  0.020
 SHN  plan-9  H42  0.020
 SHN  plan-9  CDB  0.020
 SHN  plan-9  CEB  0.020

