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Leupeptin
Leupeptin ID: API-28954
CAS:103476-89-7
Supplier:APIchem

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SMILES:O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C=O)[C@@H](NC(=O)C)CC(C)C	ChemMol.com
FORMULA: C20H39N6O4+
MASS: 427.5615
EXACT MASS: 427.3032788
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    6.2450     3.6055     0.0000 
   O   4    1.0000     4.5826     7.2111     0.0000 
   N   5    1.7320     2.6458     4.5826     2.6457     0.0000 
   N   6    3.6056     1.7320     2.6457     4.5826     2.0000     0.0000 
   N   7    2.0000     5.1961     6.9999     1.7320     2.6457     4.5826 
   N   8    7.5498     4.0000     3.0000     8.5440     6.2450     4.3589 
   N   9    9.1652     5.5678     4.5826    10.1489     7.9373     6.0828 
   N  10    7.9372     4.3589     4.5826     8.8881     6.9282     5.2915 
   C  11    2.0000     1.7320     4.3589     3.0000     1.0001     1.7320 
   C  12    1.7321     2.0000     5.1961     2.6458     1.7321     2.6457 
   C  13    2.6458     1.7320     5.2915     3.4641     2.6458     3.0000 
   C  14    1.7320     4.3589     6.0000     2.0000     1.7320     3.6055 
   C  15    2.6457     4.5826     5.5677     3.0000     2.0000     3.4641 
   C  16    3.4641     5.5677     6.2449     3.6055     2.9999     4.3589 
   C  17    1.0000     3.4641     5.5677     1.7320     1.0000     3.0000 
   C  18    3.0000     1.0000     3.4641     4.0000     1.7321     1.0000 
   C  19    4.5826     2.0000     1.7320     5.5677     3.0000     1.0000 
   C  20    3.0000     2.6457     6.2450     3.6055     3.4641     4.0000 
   C  21    3.4641     1.0000     4.5826     4.3589     3.0000     2.6457 
   C  22    5.0000     1.7320     2.0000     6.0000     3.6055     1.7320 
   C  23    4.3589     6.0000     6.0827     4.5826     3.6055     4.5826 
   C  24    3.6056     6.2450     7.2111     3.4641     3.6055     5.1962 
   C  25    6.0000     2.6458     1.7321     7.0000     4.5826     2.6458 
   C  26    6.5575     3.0000     2.6458     7.5498     5.2915     3.4641 
   C  27    5.2915     3.0000     1.0000     6.2450     3.6056     1.7320 
   C  28    1.7320     5.2915     7.5498     1.0000     2.9999     5.0000 
   C  29    2.6458     6.2450     8.5440     1.7321     4.0000     6.0000 
   C  30    8.1853     4.5826     4.0000     9.1651     7.0000     5.1961 
   H  31    1.3800     2.2901     4.9340     2.3800     0.8743     2.2901 
   H  32    1.6278     2.5068     5.8077     2.3874     2.1829     3.2657 
   H  33    1.1267     2.5068     5.4394     2.0783     1.4155     2.8113 
   H  34    2.6009     1.2346     4.7100     3.5191     2.2146     2.3800 
   H  35    2.2901     4.9340     6.3328     2.3716     2.2901     4.0602 
   H  36    3.1512     4.6148     5.1817     3.5889     2.1943     3.3039 
   H  37    2.4059     3.9715     5.0467     2.9561     1.4331     2.8555 
   H  38    3.5191     5.2004     5.6519     3.8242     2.7430     3.8787 
   H  39    2.2901     2.8292     4.2029     3.1407     0.6200     1.7733 
   H  40    4.2029     1.3800     2.2901     5.2004     2.7431     0.8743 
   H  41    3.5505     2.5121     6.1022     4.2047     3.8121     4.0478 
   H  42    3.1995     0.5573     4.1339     4.1517     2.4825     2.0403 
   H  43    4.0130     0.8743     4.2029     4.9339     3.3533     2.6008 
   H  44    3.3533     3.2380     6.8428     3.8242     4.0131     4.6200 
   H  45    2.4825     2.9083     6.4445     3.0148     3.1995     4.0478 
   H  46    3.8121     1.5679     5.0675     4.6402     3.5505     3.2566 
   H  47    3.4849     2.2900     2.8291     4.4187     1.7733     0.6200 
   H  48    5.1441     1.6279     2.5068     6.1381     3.8982     2.1829 
   H  49    4.4225     1.1267     2.5068     5.4215     3.1102     1.4155 
   H  50    2.6200     5.7415     7.3297     2.2901     3.1408     5.0105 
   H  51    4.6402     6.5442     6.7008     4.7390     4.0750     5.1724 
   H  52    4.9340     6.3328     6.0633     5.1927     4.0600     4.8212 
   H  53    4.1517     5.4718     5.4650     4.5067     3.1879     4.0019 
   H  54    3.0148     5.8323     7.0878     2.8442     3.1879     4.9156 
   H  55    3.8242     6.7055     7.8143     3.5192     4.0601     5.7415 
   H  56    4.2047     6.6898     7.3846     4.0841     4.0750     5.5323 
   H  57    5.9239     2.8114     1.1266     6.9193     4.3998     2.4059 
   H  58    6.5861     3.2657     1.6278     7.5856     5.1246     3.1512 
   H  59    6.7706     3.1671     3.2657     7.7496     5.6193     3.8917 
   H  60    6.0149     2.4267     2.8113     7.0009     4.8264     3.1022 
   H  61    5.2100     3.3533     1.4157     6.1257     3.4849     1.8397 
   H  62    7.8169     4.3433     2.7431     8.8161     6.4222     4.4726 
   H  63    2.5121     6.1022     8.6289     1.5201     4.0477     6.0320 
   H  64    3.2380     6.8428     9.1610     2.2901     4.6200     6.6200 
   H  65    2.9083     6.4446     8.5036     2.1115     4.0478     6.0320 
   H  66    9.5825     5.9770     5.1928    10.5567     8.4158     6.6018 
   H  67    9.3864     5.8194     4.4187    10.3791     8.0775     6.1648 
   H  68    8.4158     4.8708     5.1928     9.3512     7.4716     5.8809 
   H  69    7.3542     3.7980     4.4187     8.2972     6.3988     4.8399 

              N   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    8.8881     0.0000 
   N   9   10.5830     1.7321     0.0000 
   N  10    9.5393     1.7320     1.7321     0.0000 
   C  11    3.4641     5.5677     7.2111     6.0827     0.0000 
   C  12    3.6055     6.0000     7.5498     6.2449     1.0000     0.0000 
   C  13    4.5826     5.5677     7.0000     5.5677     1.7320     1.0000 
   C  14    1.0000     7.9372     9.6437     8.6602     2.6458     3.0000 
   C  15    1.7320     7.8102     9.5394     8.7177     3.0000     3.6056 
   C  16    2.0000     8.6602    10.3923     9.6436     4.0000     4.5826 
   C  17    1.7320     7.2111     8.8882     7.8102     1.7321     2.0000 
   C  18    4.3589     4.5826     6.2450     5.1961     1.0000     1.7320 
   C  19    5.5677     3.4641     5.1962     4.5826     2.6457     3.4641 
   C  20    5.0000     6.2450     7.5499     6.0000     2.6457     1.7320 
   C  21    5.2915     4.5826     6.0000     4.5826     2.0000     1.7320 
   C  22    6.2449     2.6458     4.3590     3.6055     2.9999     3.6055 
   C  23    3.0000     8.7177    10.4403     9.8488     4.5826     5.2915 
   C  24    1.7321     9.5394    11.2695    10.4403     4.5826     5.0001 
   C  25    7.2111     1.7320     3.4641     2.9999     4.0000     4.5826 
   C  26    7.9372     1.0000     2.6458     2.0000     4.5826     5.0000 
   C  27    6.0000     3.6055     5.2915     5.0000     3.4641     4.3589 
   C  28    1.0000     9.1651    10.8166     9.6436     3.6055     3.4641 
   C  29    1.7321    10.1489    11.7899    10.5830     4.5826     4.3590 
   C  30    9.6436     1.0000     1.0001     1.0000     6.2449     6.5574 
   H  31    2.9435     6.1810     7.8144     6.6486     0.6201     0.8743 
   H  32    3.6166     6.4872     7.9887     6.6108     1.5967     0.6200 
   H  33    2.9898     6.4872     8.0746     6.8164     1.0812     0.6200 
   H  34    4.4186     5.2004     6.7115     5.3762     1.2346     0.8743 
   H  35    0.8743     8.4158    10.1334     9.2024     3.2380     3.6201 
   H  36    2.3451     7.5826     9.3147     8.5952     3.1671     3.8982 
   H  37    2.0295     7.2093     8.9364     8.0989     2.4267     3.1102 
   H  38    2.3716     8.1292     9.8603     9.1697     3.7289     4.4187 
   H  39    2.8291     6.1257     7.8438     6.9559     1.4158     2.2901 
   H  40    5.3762     3.5191     5.2331     4.4186     2.2145     2.9435 
   H  41    5.5456     5.8322     7.0617     5.4718     2.9083     2.1114 
   H  42    4.9080     4.5067     6.0320     4.7390     1.4955     1.5200 
   H  43    5.7744     3.9755     5.3801     3.9755     2.3715     2.2900 
   H  44    5.3371     6.7055     7.9350     6.3328     3.2380     2.2901 
   H  45    4.4738     6.6898     8.0562     6.5442     2.5121     1.5200 
   H  46    5.7166     4.7390     6.0320     4.5067     2.5557     2.1114 
   H  47    4.2029     4.8707     6.6018     5.8808     1.8397     2.8292 
   H  48    6.5415     2.4059     4.0507     3.1101     3.1671     3.6167 
   H  49    5.7556     3.1512     4.8282     3.8981     2.4267     2.9898 
   H  50    0.6201     9.3512    11.0592    10.0650     4.0131     4.2101 
   H  51    3.0634     9.3339    11.0576    10.4497     5.0675     5.7166 
   H  52    3.6200     8.8104    10.5178    10.0241     5.0104     5.7745 
   H  53    3.0634     8.1021     9.8233     9.2504     4.1339     4.9080 
   H  54    1.1121     9.2744    10.9974    10.0929     4.1340     4.4739 
   H  55    1.8397    10.0957    11.8231    10.9510     5.0105     5.3371 
   H  56    2.3521     9.8364    11.5685    10.8121     5.0676     5.5456 
   H  57    6.9829     2.1829     3.8918     3.5889     3.9399     4.6339 
   H  58    7.7334     1.4156     3.1022     2.9561     4.5875     5.1957 
   H  59    8.2566     1.0812     2.4060     1.4332     4.8384     5.1440 
   H  60    7.4664     1.5967     3.1512     2.1943     4.0630     4.4225 
   H  61    5.7153     4.2100     5.8809     5.6199     3.5191     4.4726 
   H  62    9.0478     0.6200     1.8397     2.2901     5.8193     6.3328 
   H  63    2.1114    10.0616    11.6689    10.3966     4.5068     4.1518 
   H  64    2.2901    10.7603    12.3954    11.1707     5.1928     4.9340 
   H  65    1.5201    10.2729    11.9419    10.8018     4.7391     4.6403 
   H  66   11.0591     2.2901     0.6200     1.8397     7.6540     7.9350 
   H  67   10.7175     1.8397     0.6200     2.2901     7.4070     7.8169 
   H  68   10.0650     2.2901     1.8397     0.6201     6.6018     6.7055 
   H  69    8.9913     1.8397     2.2901     0.6200     5.5285     5.6519 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0000     0.0000 
   C  15    4.5826     1.0000     0.0000 
   C  16    5.5677     1.7320     1.0000     0.0000 
   C  17    3.0000     1.0000     1.7320     2.6457     0.0000 
   C  18    2.0000     3.4641     3.6055     4.5826     2.6458     0.0000 
   C  19    3.6055     4.5826     4.3589     5.1961     4.0000     1.7320 
   C  20    1.0000     4.5826     5.2915     6.2450     3.6056     3.0000 
   C  21    1.0000     4.5826     5.0000     6.0000     3.6055     1.7320 
   C  22    3.4641     5.2915     5.1961     6.0827     4.5826     2.0000 
   C  23    6.2450     2.6457     1.7320     1.0000     3.4641     5.0000 
   C  24    6.0000     2.0000     1.7321     1.0001     3.0000     5.2915 
   C  25    4.3589     6.2450     6.0828     6.9282     5.5678     3.0000 
   C  26    4.5826     7.0000     6.9282     7.8102     6.2450     3.6055 
   C  27    4.5826     5.0000     4.5826     5.2915     4.5826     2.6457 
   C  28    4.3589     1.7320     2.6457     3.0000     2.0000     4.5826 
   C  29    5.1962     2.6458     3.4641     3.6056     3.0000     5.5678 
   C  30    6.0000     8.7177     8.6602     9.5393     7.9372     5.2915 
   H  31    1.8397     2.2146     2.7430     3.7288     1.2347     1.6200 
   H  32    1.0813     3.1671     3.8981     4.8384     2.1943     2.3451 
   H  33    1.5968     2.4267     3.1102     4.0630     1.4332     2.0295 
   H  34    0.6200     3.7289     4.2029     5.2004     2.7431     1.3800 
   H  35    4.6201     0.6201     0.8743     1.2346     1.6200     4.0131 
   H  36    4.8385     1.5967     0.6200     1.0812     2.1829     3.6167 
   H  37    4.0630     1.0812     0.6200     1.5968     1.4155     2.9898 
   H  38    5.3763     1.8397     0.8743     0.6200     2.6008     4.2029 
   H  39    3.1408     1.8396     1.7732     2.7430     1.4158     1.8397 
   H  40    3.0074     4.4186     4.3318     5.2330     3.7289     1.2346 
   H  41    1.1766     5.0675     5.7166     6.6898     4.0751     3.0634 
   H  42    1.1766     4.1339     4.4738     5.4718     3.1879     1.1121 
   H  43    1.6199     5.0104     5.3370     6.3327     4.0601     1.8396 
   H  44    1.6200     5.0104     5.7745     6.7055     4.0601     3.6200 
   H  45    1.1766     4.1339     4.9080     5.8322     3.1879     3.0634 
   H  46    1.1766     5.0675     5.5456     6.5442     4.0750     2.3520 
   H  47    3.3533     3.2070     2.9436     3.7980     2.7431     1.4158 
   H  48    3.3039     5.6193     5.6148     6.5338     4.8385     2.1944 
   H  49    2.8556     4.8263     4.8210     5.7469     4.0630     1.4332 
   H  50    5.1928     1.4158     1.8397     1.7733     2.2901     4.8708 
   H  51    6.6898     2.9083     2.1114     1.1766     3.8121     5.5456 
   H  52    6.7055     3.2380     2.2901     1.6200     4.0130     5.3371 
   H  53    5.8322     2.5121     1.5200     1.1766     3.1995     4.4738 
   H  54    5.4719     1.4956     1.5201     1.1766     2.4825     4.9081 
   H  55    6.3328     2.3716     2.2901     1.6200     3.3533     5.7745 
   H  56    6.5443     2.5558     2.1115     1.1767     3.5505     5.7167 
   H  57    4.5430     5.9981     5.7469     6.5469     5.3984     2.9561 
   H  58    4.9780     6.7558     6.5339     7.3421     6.1177     3.5889 
   H  59    4.6147     7.3455     7.3421     8.2505     6.5415     3.8981 
   H  60    3.9717     6.5508     6.5469     7.4597     5.7557     3.1102 
   H  61    4.8212     4.7206     4.2029     4.8399     4.4187     2.8292 
   H  62    5.9770     8.0774     7.8743     8.6824     7.4070     4.8212 
   H  63    4.9156     2.9083     3.8121     4.0750     3.0634     5.5055 
   H  64    5.7415     3.2380     4.0130     4.0601     3.6200     6.1810 
   H  65    5.5323     2.5121     3.1995     3.1880     3.0634     5.6973 
   H  66    7.3297    10.1333    10.0650    10.9336     9.3512     6.7055 
   H  67    7.3297     9.7593     9.5919    10.4108     9.0479     6.4222 
   H  68    5.9770     9.2024     9.2900    10.2247     8.3334     5.7415 
   H  69    4.9562     8.1292     8.2283     9.1697     7.2598     4.6695 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.5826     0.0000 
   C  21    3.0000     1.7320     0.0000 
   C  22    1.0000     4.3589     2.6457     0.0000 
   C  23    5.2915     7.0000     6.5574     6.2449     0.0000 
   C  24    6.0828     6.5575     6.5575     6.9282     1.7321     0.0000 
   C  25    1.7321     5.1962     3.4641     1.0001     7.0000     7.8103 
   C  26    2.6458     5.2915     3.6056     1.7321     7.9372     8.6603 
   C  27    1.0000     5.5678     4.0000     1.7320     5.1961     6.2450 
   C  28    6.0000     4.5826     5.1961     6.5574     4.0000     2.6458 
   C  29    7.0000     5.2915     6.0828     7.5498     4.5826     3.0000 
   C  30    4.3589     6.5574     5.0000     3.4641     9.6436    10.3923 
   H  31    3.2380     2.6009     2.3716     3.6200     4.4186     4.2029 
   H  32    4.0761     1.4156     2.0295     4.1712     5.6192     5.1440 
   H  33    3.7220     2.1829     2.3451     4.0023     4.8262     4.4225 
   H  34    3.0074     1.6200     0.8743     2.9435     5.8141     5.7153 
   H  35    5.0105     5.1928     5.1928     5.7745     2.2146     1.3800 
   H  36    4.1189     5.6193     5.1440     5.0180     1.4155     2.0295 
   H  37    3.7688     4.8262     4.4224     4.5868     2.1829     2.3452 
   H  38    4.6695     6.1257     5.7153     5.5843     0.8743     1.6200 
   H  39    2.7431     4.0131     3.3533     3.4849     3.2069     3.4849 
   H  40    0.6200     3.9755     2.3800     0.8743     5.4428     6.0634 
   H  41    4.5067     0.6200     1.5200     4.1517     7.3996     7.0589 
   H  42    2.4825     2.1114     0.6200     2.2884     5.9889     6.0780 
   H  43    2.7431     2.2900     0.6200     2.2146     6.8179     6.9530 
   H  44    5.1927     0.6200     2.2901     4.9340     7.4969     6.9530 
   H  45    4.7390     0.6200     2.1114     4.6402     6.6344     6.0780 
   H  46    3.5505     1.5200     0.6200     3.0874     7.1345     7.0589 
   H  47    1.4157     4.3433     3.1407     2.2900     3.9755     4.6696 
   H  48    1.5968     4.1190     2.3875     0.6200     6.7558     7.3422 
   H  49    1.0812     3.7689     2.0784     0.6199     5.9980     6.5469 
   H  50    5.9770     5.6200     5.8809     6.7055     2.7431     1.2347 
   H  51    5.9014     7.3996     7.0588     6.8484     0.6200     1.5201 
   H  52    5.4428     7.4969     6.9530     6.4221     0.6200     2.2901 
   H  53    4.6841     6.6344     6.0779     5.6450     0.6200     2.1115 
   H  54    5.8449     5.9890     6.0780     6.6399     2.1114     0.6200 
   H  55    6.6486     6.8180     6.9530     7.4715     2.2901     0.6200 
   H  56    6.3723     7.1345     7.0589     7.2581     1.5201     0.6200 
   H  57    1.4156     5.4395     3.7221     1.0813     6.5507     7.4597 
   H  58    2.1829     5.8078     4.0762     1.5968     7.3455     8.2506 
   H  59    3.1512     5.2293     3.6167     2.1829     8.4274     9.0712 
   H  60    2.4060     4.6716     2.9899     1.4156     7.6548     8.2754 
   H  61    1.4158     5.8193     4.3433     2.2900     4.6695     5.8142 
   H  62    3.5191     6.7055     5.0104     2.8292     8.6685     9.5919 
   H  63    7.0274     4.9081     5.8449     7.5040     5.0675     3.5505 
   H  64    7.6200     5.7745     6.6486     8.1660     5.0104     3.3533 
   H  65    7.0274     5.7167     6.3723     7.6458     4.1339     2.4825 
   H  66    5.7415     7.8169     6.3328     4.8708    11.0074    11.7968 
   H  67    5.2331     7.9350     6.3328     4.4727    10.3992    11.3140 
   H  68    5.1928     6.3328     5.0105     4.2101    10.4482    11.0075 
   H  69    4.2029     5.3800     3.9755     3.2070     9.4183     9.9421 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    2.0000     3.0000     0.0000 
   C  28    7.5498     8.1853     6.5574     0.0000 
   C  29    8.5441     9.1652     7.5499     1.0001     0.0000 
   C  30    2.6457     1.7320     4.5826     9.8488    10.8166     0.0000 
   H  31    4.6201     5.1928     4.0130     3.0073     3.9755     6.8428 
   H  32    5.1332     5.4894     4.9779     3.3038     4.1189     6.9906 
   H  33    4.9969     5.4894     4.5429     2.8555     3.7689     7.0886 
   H  34    3.8787     4.2029     3.9755     4.3318     5.2331     5.7152 
   H  35    6.7056     7.4970     5.3371     1.8397     2.6008     9.2230 
   H  36    5.8508     6.7414     4.2190     3.2657     4.0761     8.4683 
   H  37    5.4854     6.3185     4.0521     2.8113     3.7220     8.0503 
   H  38    6.3988     7.3024     4.7100     3.3533     4.0601     9.0257 
   H  39    4.4187     5.2101     3.2069     3.3532     4.3433     6.9386 
   H  40    1.8397     2.6009     1.6200     5.7152     6.7115     4.3318 
   H  41    4.9156     4.9080     5.5055     5.1724     5.9015     6.0779 
   H  42    3.1995     3.5087     3.4769     4.9155     5.8449     5.0383 
   H  43    2.9436     3.0074     3.7289     5.7414     6.6486     4.3800 
   H  44    5.7415     5.7745     6.1810     4.8212     5.4429     6.9530 
   H  45    5.5323     5.7166     5.6972     4.0019     4.6842     7.0588 
   H  46    3.8121     3.8024     4.5475     5.5322     6.3723     5.0383 
   H  47    3.1408     4.0130     1.8396     4.7206     5.7153     5.7414 
   H  48    1.0812     1.4155     2.3451     6.7706     7.7497     3.1021 
   H  49    1.5968     2.1829     2.0295     6.0148     7.0009     3.8917 
   H  50    7.6541     8.4158     6.3328     1.4158     1.8397    10.1333 
   H  51    7.6142     8.5469     5.8161     4.0478     4.5067    10.2565 
   H  52    7.1151     8.0774     5.2330     4.6200     5.1927     9.7592 
   H  53    6.3870     7.3293     4.5761     4.0478     4.7390     9.0316 
   H  54    7.5558     8.3675     6.1022     2.0403     2.4825    10.0966 
   H  55    8.3705     9.2024     6.8428     2.6009     2.7431    10.9336 
   H  56    8.1044     8.9864     6.4446     3.2567     3.5505    10.7158 
   H  57    0.6201     1.5968     1.4331     7.3967     8.3962     3.1512 
   H  58    0.6200     1.0813     2.1943     8.1090     9.1062     2.4059 
   H  59    1.5967     0.6199     3.5888     8.4393     9.4041     1.4155 
   H  60    1.0812     0.6199     2.9561     7.6679     8.6391     2.1828 
   H  61    2.6200     3.6200     0.6200     6.3470     7.3256     5.1927 
   H  62    1.8396     1.4158     3.4849     9.3863    10.3791     1.4158 
   H  63    8.5036     9.0685     7.6458     1.1766     0.6200    10.6847 
   H  64    9.1611     9.7747     8.1660     1.6200     0.6200    11.4194 
   H  65    8.6290     9.3023     7.5041     1.1767     0.6200    10.9821 
   H  66    4.0130     3.1408     5.8809    11.2554    12.2191     1.4158 
   H  67    3.5191     2.8292     5.2101    11.0047    11.9886     1.4158 
   H  68    3.6200     2.6200     5.6200    10.1333    11.0592     1.4158 
   H  69    2.7430     1.7732     4.7206     9.0677     9.9993     1.4158 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.3134     0.0000 
   H  33    0.5869     0.7971     0.0000 
   H  34    1.5144     1.2868     1.4767     0.0000 
   H  35    2.8292     3.7774     3.0448     4.3434     0.0000 
   H  36    3.0239     4.2615     3.4645     4.3992     1.4767     0.0000 
   H  37    2.2365     3.4644     2.6674     3.6477     1.2869     0.7971 
   H  38    3.5465     4.7460     3.9524     4.9563     1.5143     0.5869 
   H  39    1.4674     2.7806     2.0285     2.6458     2.2901     1.7992 
   H  40    2.8292     3.5435     3.2636     2.4202     4.9004     4.1776 
   H  41    2.9814     1.9301     2.6421     1.7346     5.6842     5.9994 
   H  42    1.9650     1.9808     2.0774     0.6949     4.7316     4.5806 
   H  43    2.8315     2.6367     2.8866     1.4157     5.6083     5.4181 
   H  44    3.1408     1.8777     2.6726     2.2400     5.6084     6.1354 
   H  45    2.3258     1.0254     1.8217     1.7346     4.7316     5.2847 
   H  46    2.8560     2.2546     2.7298     1.3470     5.6842     5.7192 
   H  47    2.2901     3.4355     2.8610     2.7431     3.6056     2.7288 
   H  48    3.7774     4.1347     4.0851     2.8581     6.1355     5.4856 
   H  49    3.0448     3.5519     3.4019     2.3254     5.3389     4.7060 
   H  50    3.5191     4.2354     3.5974     5.0105     1.0000     2.3980 
   H  51    4.8516     5.9994     5.2168     6.2895     2.3868     1.9300 
   H  52    4.9003     6.1354     5.3388     6.2450     2.8292     1.8777 
   H  53    4.0347     5.2847     4.4876     5.3684     2.2092     1.0254 
   H  54    3.7086     4.5806     3.8817     5.2223     0.8982     1.9808 
   H  55    4.5826     5.4181     4.7385     6.0954     1.7732     2.6367 
   H  56    4.7270     5.7192     4.9818     6.2311     1.9418     2.2546 
   H  57    4.5535     5.2160     4.9852     4.0117     6.4203     5.4657 
   H  58    5.2070     5.7504     5.5989     4.4984     7.1931     6.2610 
   H  59    5.4322     5.5866     5.6730     4.3069     7.8666     7.1929 
   H  60    4.6638     4.8960     4.9303     3.6093     7.0700     6.4056 
   H  61    4.0131     5.0909     4.5738     4.2029     5.0001     3.7857 
   H  62    6.4384     6.8491     6.7863     5.5677     8.5255     7.6012 
   H  63    3.8878     3.8351     3.5966     5.0213     2.9813     4.4318 
   H  64    4.5826     4.6606     4.3543     5.8080     3.1407     4.6160 
   H  65    4.1549     4.4712     4.0302     5.5068     2.3258     3.7891 
   H  66    8.2482     8.3456     8.4785     7.0819    10.6367     9.8590 
   H  67    8.0196     8.2853     8.3168     7.0000    10.2248     9.3298 
   H  68    7.1536     7.0381     7.2905     5.8321     9.7539     9.1824 
   H  69    6.0828     6.0049     6.2305     4.7805     8.6825     8.1345 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.3135     0.0000 
   H  39    1.1540     2.3800     0.0000 
   H  40    3.7195     4.7511     2.6111     0.0000 
   H  41    5.2168     6.5278     4.3170     3.8878     0.0000 
   H  42    3.8816     5.1581     2.7824     1.8690     2.0379     0.0000 
   H  43    4.7385     6.0000     3.6200     2.1385     1.9721     0.8768 
   H  44    5.3388     6.6237     4.5801     4.5826     0.8768     2.7145 
   H  45    4.4876     5.7624     3.7870     4.1548     1.2400     2.3520 
   H  46    4.9817     6.2842     3.9391     2.9333     1.1121     1.2399 
   H  47    2.3540     3.2945     1.3801     1.4673     4.4626     2.5222 
   H  48    4.9976     6.0615     3.8639     1.3135     3.8351     2.1666 
   H  49    4.2031     5.2853     3.0671     0.5869     3.5966     1.6791 
   H  50    2.2860     2.2701     3.2380     5.8321     6.1648     5.4779 
   H  51    2.6421     1.3470     3.7269     6.0375     7.8279     6.5046 
   H  52    2.6726     1.4158     3.6055     5.6584     7.8713     6.3675 
   H  53    1.8217     0.6950     2.7289     4.8544     7.0000     5.4948 
   H  54    2.0775     1.7346     3.1580     5.7673     6.5047     5.6260 
   H  55    2.8867     2.2400     4.0016     6.6018     7.3470     6.5027 
   H  56    2.7299     1.7346     3.8839     6.4060     7.6232     6.5575 
   H  57    5.1677     5.9950     4.1585     1.7255     5.2197     3.3665 
   H  58    5.9494     6.7918     4.9190     2.3955     5.5135     3.8195 
   H  59    6.7261     7.7629     5.5955     3.0175     4.7897     3.6261 
   H  60    5.9305     6.9781     4.7986     2.2280     4.2904     2.9177 
   H  61    3.7157     4.2419     3.0074     2.0033     5.8173     3.7799 
   H  62    7.2878     8.1292     6.2450     3.6793     6.3229     4.8733 
   H  63    3.9864     4.4822     4.4626     6.6905     5.5256     5.6652 
   H  64    4.3066     4.5539     4.9591     7.3297     6.3905     6.4317 
   H  65    3.5475     3.6943     4.3108     6.7893     6.3160     6.0828 
   H  66    9.4573    10.4108     8.3507     5.7415     7.3011     6.4152 
   H  67    8.9998     9.8603     7.9373     5.3421     7.4721     6.3106 
   H  68    8.6704     9.7593     7.5229     5.0105     5.7775     5.2181 
   H  69    7.6083     8.7142     6.4586     3.9755     4.8530     4.1549 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 
   H  45    2.7144     0.8768     0.0000 
   H  46    0.8768     1.9721     2.0379     0.0000 
   H  47    3.1643     4.9591     4.3108     3.7598     0.0000 
   H  48    1.8631     4.6606     4.4713     2.7341     2.7806     0.0000 
   H  49    1.7165     4.3543     4.0302     2.5668     2.0284     0.7971 
   H  50    6.3492     5.9543     5.0925     6.3190     4.5826     7.0341 
   H  51    7.3469     7.8713     7.0000     7.6232     4.5708     7.3510 
   H  52    7.1724     8.0111     7.1568     7.5439     4.2029     6.9623 
   H  53    6.3055     7.1568     6.3086     6.6676     3.3890     6.1655 
   H  54    6.5027     6.3676     5.4949     6.5575     4.4310     7.0171 
   H  55    7.3795     7.1725     6.3055     7.4278     5.2331     7.8654 
   H  56    7.4278     7.5440     6.6677     7.5779     4.9745     7.7035 
   H  57    3.2637     6.0118     5.7184     4.1404     2.8160     1.4515 
   H  58    3.5436     6.3469     6.1506     4.4057     3.5955     1.6888 
   H  59    2.9986     5.6658     5.7026     3.7124     4.4690     1.7320 
   H  60    2.3888     5.1556     5.1000     3.1835     3.6870     0.9350 
   H  61    4.1416     6.4384     5.8870     4.9203     1.7320     2.9097 
   H  62    4.4187     7.1901     7.1216     5.2181     4.9339     2.7169 
   H  63    6.4317     5.0048     4.2913     6.0828     5.8065     7.6558 
   H  64    7.2234     5.8809     5.1594     6.9145     6.3328     8.3592 
   H  65    6.9145     5.9136     5.1222     6.7068     5.6907     7.8914 
   H  66    5.7153     8.1660     8.3469     6.3105     7.1370     4.5177 
   H  67    5.7153     8.3485     8.4182     6.4152     6.6486     4.2428 
   H  68    4.4187     6.6200     6.8991     4.8733     6.4759     3.6980 
   H  69    3.3731     5.7153     5.9250     3.8878     5.4428     2.6629 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    6.2417     0.0000 
   H  51    6.5866     2.6913     0.0000 
   H  52    6.2298     3.3533     0.8768     0.0000 
   H  53    5.4165     2.9283     1.2400     0.8768     0.0000 
   H  54    6.2200     0.6534     2.0379     2.7145     2.3521     0.0000 
   H  55    7.0685     1.2346     1.9721     2.8059     2.7145     0.8768 
   H  56    6.9141     1.8414     1.1121     1.9722     2.0380     1.2399 
   H  57    1.6888     7.3908     7.1688     6.6292     5.9329     7.2452 
   H  58    2.2064     8.1563     7.9640     7.4156     6.7272     8.0265 
   H  59    2.5291     8.7589     9.0313     8.5938     7.8260     8.7490 
   H  60    1.7321     7.9649     8.2554     7.8377     7.0576     7.9520 
   H  61    2.4959     6.0000     5.2883     4.6695     4.0511     5.7190 
   H  62    3.3946     9.4829     9.2880     8.7177     8.0492     9.3641 
   H  63    6.9326     2.3470     5.0373     5.6842     5.1724     3.0000 
   H  64    7.6141     2.2901     4.8733     5.6083     5.2181     2.8995 
   H  65    7.1228     1.4245     4.0019     4.7316     4.3511     2.0235 
   H  66    5.3074    11.5489    11.6233    11.0983    10.3921    11.5083 
   H  67    4.9904    11.1708    11.0189    10.4403     9.7797    11.0731 
   H  68    4.4782    10.6009    11.0466    10.6317     9.8524    10.6474 
   H  69    3.4289     9.5271    10.0117     9.6215     8.8284     9.5767 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    8.0360     7.7181     0.0000 
   H  58    8.8238     8.5141     0.7971     0.0000 
   H  59    9.5971     9.4233     2.2064     1.6888     0.0000 
   H  60    8.8002     8.6313     1.6889     1.4515     0.7970     0.0000 
   H  61    6.4222     5.9726     2.0483     2.7951     4.2079     3.5650 
   H  62   10.1643     9.8536     2.1355     1.3414     1.6620     2.0354 
   H  63    3.3362     4.1207     8.4003     9.0827     9.2692     8.5210 
   H  64    3.0000     3.8536     9.0160     9.7247    10.0058     9.2442 
   H  65    2.1650     3.0000     8.4379     9.1716     9.5774     8.7994 
   H  66   12.3423    12.1103     4.4691     3.6870     2.8161     3.5955 
   H  67   11.8817    11.5831     3.8654     3.0690     2.7170     3.3946 
   H  68   11.5097    11.3900     4.2080     3.5651     2.0485     2.7952 
   H  69   10.4403    10.3318     3.3573     2.8259     1.1541     1.7992 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    4.0601     0.0000 
   H  63    7.4692    10.3260     0.0000 
   H  64    7.9350    10.9951     0.8768     0.0000 
   H  65    7.2326    10.4686     1.2399     0.8768     0.0000 
   H  66    6.4759     2.4522    12.0748    12.8192    12.3926     0.0000 
   H  67    5.7745     1.7321    11.8977    12.5998    12.1106     1.0739 
   H  68    6.2400     2.8059    10.8503    11.6393    11.2983     1.7320 
   H  69    5.3371     2.4522     9.8017    10.5830    10.2306     2.4522 

              H  67      H  68      H  69
              ---------------------------------
   H  67    0.0000 
   H  68    2.4522     0.0000 
   H  69    2.8059     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2737624586
   O   2   -0.2737632736
   O   3   -0.2990664526
   O   4   -0.2761043473
   N   5   -0.3024652581
   N   6   -0.3044229826
   N   7   -0.3042142606
   N   8   -0.2787326199
   N   9   -0.2918587975
   N  10   -0.2918587975
   C  11    0.0996484611
   C  12   -0.0236295600
   C  13   -0.0445908275
   C  14    0.0995822852
   C  15   -0.0236304814
   C  16   -0.0445908313
   C  17    0.2339534764
   C  18    0.2338961350
   C  19    0.0785559862
   C  20   -0.0625950872
   C  21   -0.0625950872
   C  22   -0.0250186058
   C  23   -0.0625950872
   C  24   -0.0625950872
   C  25   -0.0201701334
   C  26    0.0646140608
   C  27    0.1403911204
   C  28    0.2105090125
   C  29    0.0121649963
   C  30    0.3409872101
   H  31    0.0594492259
   H  32    0.0290281644
   H  33    0.0290281644
   H  34    0.0296175464
   H  35    0.0594483378
   H  36    0.0290281608
   H  37    0.0290281608
   H  38    0.0296175464
   H  39    0.1495068705
   H  40    0.0574280576
   H  41    0.0232340981
   H  42    0.0232340981
   H  43    0.0232340981
   H  44    0.0232340981
   H  45    0.0232340981
   H  46    0.0232340981
   H  47    0.1494322519
   H  48    0.0288130189
   H  49    0.0288130189
   H  50    0.1494401663
   H  51    0.0232340981
   H  52    0.0232340981
   H  53    0.0232340981
   H  54    0.0232340981
   H  55    0.0232340981
   H  56    0.0232340981
   H  57    0.0296281743
   H  58    0.0296281743
   H  59    0.0654690282
   H  60    0.0654690282
   H  61    0.1045897293
   H  62    0.2577588340
   H  63    0.0322465309
   H  64    0.0322465309
   H  65    0.0322465309
   H  66    0.2545467159
   H  67    0.2545467159
   H  68    0.2545467159
   H  69    0.2545467159


BOND ANGLES
  11    5   17   C3  Nam   C2    120.001
  11    5   39   C3  Nam   HC    119.998
  17    5   39   C2  Nam   HC    120.001
  18    6   19   C2  Nam   C3    120.001
  18    6   47   C2  Nam   HC    120.002
  19    6   47   C3  Nam   HC    119.998
  14    7   28   C3  Nam   C2    120.001
  14    7   50   C3  Nam   HC    120.002
  28    7   50   C2  Nam   HC    119.997
  26    8   30   C3  Ng+   C+    119.999
  26    8   62   C3  Ng+   HC    120.001
  30    8   62   C+  Ng+   HC    120.001
  30    9   66   C+  Ng+   HC    120.000
  30    9   67   C+  Ng+   HC    119.998
  66    9   67   HC  Ng+   HC    120.002
  30   10   68   C+  Ng+   HC    119.997
  30   10   69   C+  Ng+   HC    120.002
  68   10   69   HC  Ng+   HC    120.001
   5   11   12  Nam   C3   C3    119.998
   5   11   18  Nam   C3   C2    120.001
   5   11   31  Nam   C3   HC     59.995
  12   11   18   C3   C3   C2    120.001
  12   11   31   C3   C3   HC     60.003
  18   11   31   C2   C3   HC    179.974
  11   12   13   C3   C3   C3    120.001
  11   12   32   C3   C3   HC    159.996
  11   12   33   C3   C3   HC     79.997
  13   12   32   C3   C3   HC     80.004
  13   12   33   C3   C3   HC    160.002
  32   12   33   HC   C3   HC     79.999
  12   13   20   C3   C3   C3    120.001
  12   13   21   C3   C3   C3    119.999
  12   13   34   C3   C3   HC     59.999
  20   13   21   C3   C3   C3    120.001
  20   13   34   C3   C3   HC    179.974
  21   13   34   C3   C3   HC     59.999
   7   14   15  Nam   C3   C3    120.001
   7   14   17  Nam   C3   C2    119.999
   7   14   35  Nam   C3   HC     59.998
  15   14   17   C3   C3   C2    120.001
  15   14   35   C3   C3   HC     60.003
  17   14   35   C2   C3   HC    179.974
  14   15   16   C3   C3   C3    120.001
  14   15   36   C3   C3   HC    160.004
  14   15   37   C3   C3   HC     79.997
  16   15   36   C3   C3   HC     79.995
  16   15   37   C3   C3   HC    160.002
  36   15   37   HC   C3   HC     80.007
  15   16   23   C3   C3   C3    120.001
  15   16   24   C3   C3   C3    120.001
  15   16   38   C3   C3   HC     60.002
  23   16   24   C3   C3   C3    119.998
  23   16   38   C3   C3   HC     59.998
  24   16   38   C3   C3   HC    179.974
   1   17    5   O2   C2  Nam    120.001
   1   17   14   O2   C2   C3    120.001
   5   17   14  Nam   C2   C3    119.999
   2   18    6   O2   C2  Nam    120.001
   2   18   11   O2   C2   C3    119.999
   6   18   11  Nam   C2   C3    120.001
   6   19   22  Nam   C3   C3    119.999
   6   19   27  Nam   C3   C2    120.001
   6   19   40  Nam   C3   HC     59.999
  22   19   27   C3   C3   C2    120.001
  22   19   40   C3   C3   HC     59.999
  27   19   40   C2   C3   HC    179.974
  13   20   41   C3   C3   HC     90.000
  13   20   44   C3   C3   HC    179.974
  13   20   45   C3   C3   HC     90.000
  41   20   44   HC   C3   HC     90.000
  41   20   45   HC   C3   HC    179.974
  44   20   45   HC   C3   HC     90.000
  13   21   42   C3   C3   HC     89.999
  13   21   43   C3   C3   HC    179.974
  13   21   46   C3   C3   HC     90.001
  42   21   43   HC   C3   HC     90.000
  42   21   46   HC   C3   HC    179.974
  43   21   46   HC   C3   HC     90.000
  19   22   25   C3   C3   C3    120.001
  19   22   48   C3   C3   HC    160.009
  19   22   49   C3   C3   HC     80.000
  25   22   48   C3   C3   HC     79.990
  25   22   49   C3   C3   HC    159.999
  48   22   49   HC   C3   HC     80.009
  16   23   51   C3   C3   HC     90.000
  16   23   52   C3   C3   HC    179.974
  16   23   53   C3   C3   HC     90.000
  51   23   52   HC   C3   HC     90.000
  51   23   53   HC   C3   HC    179.974
  52   23   53   HC   C3   HC     90.000
  16   24   54   C3   C3   HC     89.996
  16   24   55   C3   C3   HC    179.974
  16   24   56   C3   C3   HC     90.004
  54   24   55   HC   C3   HC     90.000
  54   24   56   HC   C3   HC    179.974
  55   24   56   HC   C3   HC     90.000
  22   25   26   C3   C3   C3    120.001
  22   25   57   C3   C3   HC     79.996
  22   25   58   C3   C3   HC    159.993
  26   25   57   C3   C3   HC    160.003
  26   25   58   C3   C3   HC     80.006
  57   25   58   HC   C3   HC     79.997
   8   26   25  Ng+   C3   C3    119.999
   8   26   59  Ng+   C3   HC     80.000
   8   26   60  Ng+   C3   HC    160.002
  25   26   59   C3   C3   HC    160.002
  25   26   60   C3   C3   HC     80.000
  59   26   60   HC   C3   HC     80.002
   3   27   19   O2   C2   C3    120.001
   3   27   61   O2   C2   HC    119.998
  19   27   61   C3   C2   HC    120.002
   4   28    7   O2   C2  Nam    120.001
   4   28   29   O2   C2   C3    120.001
   7   28   29  Nam   C2   C3    119.998
  28   29   63   C2   C3   HC     89.996
  28   29   64   C2   C3   HC    179.974
  28   29   65   C2   C3   HC     90.004
  63   29   64   HC   C3   HC     90.000
  63   29   65   HC   C3   HC    179.974
  64   29   65   HC   C3   HC     90.000
   8   30    9  Ng+   C+  Ng+    120.001
   8   30   10  Ng+   C+  Ng+    120.001
   9   30   10  Ng+   C+  Ng+    119.998


TORSION ANGLES
  12   11    5   17      0.026
  12   11    5   39    179.974
  18   11    5   17    179.974
  18   11    5   39      0.026
  31   11    5   17      0.026
  31   11    5   39    179.974
  11    5   17    1      0.026
  11    5   17   14    179.974
  39    5   17    1    179.974
  39    5   17   14      0.026
  19    6   18    2      0.026
  19    6   18   11    179.974
  47    6   18    2    179.974
  47    6   18   11      0.026
  22   19    6   18      0.026
  22   19    6   47    179.974
  27   19    6   18    179.974
  27   19    6   47      0.026
  40   19    6   18      0.026
  40   19    6   47    179.974
  15   14    7   28    179.974
  15   14    7   50      0.026
  17   14    7   28      0.026
  17   14    7   50    179.974
  35   14    7   28    179.974
  35   14    7   50      0.026
  14    7   28    4      0.026
  14    7   28   29    179.974
  50    7   28    4    179.974
  50    7   28   29      0.026
  30    8   26   25    179.974
  30    8   26   59      0.026
  30    8   26   60      0.026
  62    8   26   25      0.026
  62    8   26   59    179.974
  62    8   26   60    179.974
  26    8   30    9    179.974
  26    8   30   10      0.026
  62    8   30    9      0.026
  62    8   30   10    179.974
  66    9   30    8    179.974
  66    9   30   10      0.026
  67    9   30    8      0.026
  67    9   30   10    179.974
  68   10   30    8    179.974
  68   10   30    9      0.026
  69   10   30    8      0.026
  69   10   30    9    179.974
   5   11   12   13    179.974
   5   11   12   32      0.026
   5   11   12   33      0.026
  18   11   12   13      0.026
  18   11   12   32    179.974
  18   11   12   33    179.974
  31   11   12   13    179.974
  31   11   12   32      0.026
  31   11   12   33      0.026
   5   11   18    2    179.974
   5   11   18    6      0.026
  12   11   18    2      0.026
  12   11   18    6    179.974
  31   11   18    2    179.974
  31   11   18    6      0.026
  11   12   13   20    179.974
  11   12   13   21      0.026
  11   12   13   34      0.026
  32   12   13   20      0.026
  32   12   13   21    179.974
  32   12   13   34    179.974
  33   12   13   20      0.026
  33   12   13   21    179.974
  33   12   13   34    179.974
  12   13   20   41    179.974
  12   13   20   44    180.000
  12   13   20   45      0.026
  21   13   20   41      0.026
  21   13   20   44    180.000
  21   13   20   45    179.974
  34   13   20   41    180.000
  34   13   20   44    180.000
  34   13   20   45    180.000
  12   13   21   42      0.026
  12   13   21   43      0.026
  12   13   21   46    179.974
  20   13   21   42    179.974
  20   13   21   43    179.974
  20   13   21   46      0.026
  34   13   21   42      0.026
  34   13   21   43      0.026
  34   13   21   46    179.974
   7   14   15   16      0.026
   7   14   15   36    179.974
   7   14   15   37    179.974
  17   14   15   16    179.974
  17   14   15   36      0.026
  17   14   15   37      0.026
  35   14   15   16      0.026
  35   14   15   36    179.974
  35   14   15   37    179.974
   7   14   17    1      0.026
   7   14   17    5    179.974
  15   14   17    1    179.974
  15   14   17    5      0.026
  35   14   17    1      0.026
  35   14   17    5    179.974
  14   15   16   23    179.974
  14   15   16   24      0.026
  14   15   16   38    179.974
  36   15   16   23      0.026
  36   15   16   24    179.974
  36   15   16   38      0.026
  37   15   16   23      0.026
  37   15   16   24    179.974
  37   15   16   38      0.026
  15   16   23   51    179.974
  15   16   23   52    180.000
  15   16   23   53      0.026
  24   16   23   51      0.026
  24   16   23   52    180.000
  24   16   23   53    179.974
  38   16   23   51    179.974
  38   16   23   52    180.000
  38   16   23   53      0.026
  15   16   24   54      0.026
  15   16   24   55      0.026
  15   16   24   56    179.974
  23   16   24   54    179.974
  23   16   24   55    179.974
  23   16   24   56      0.026
  38   16   24   54    179.974
  38   16   24   55    179.974
  38   16   24   56      0.026
   6   19   22   25    179.974
   6   19   22   48      0.026
   6   19   22   49      0.026
  27   19   22   25      0.026
  27   19   22   48    179.974
  27   19   22   49    179.974
  40   19   22   25    179.974
  40   19   22   48      0.026
  40   19   22   49      0.026
   6   19   27    3    179.974
   6   19   27   61      0.026
  22   19   27    3      0.026
  22   19   27   61    179.974
  40   19   27    3    180.000
  40   19   27   61    180.000
  19   22   25   26    179.974
  19   22   25   57      0.026
  19   22   25   58      0.026
  48   22   25   26      0.026
  48   22   25   57    179.974
  48   22   25   58    179.974
  49   22   25   26      0.026
  49   22   25   57    179.974
  49   22   25   58    179.974
  22   25   26    8    179.974
  22   25   26   59      0.026
  22   25   26   60      0.026
  57   25   26    8      0.026
  57   25   26   59    179.974
  57   25   26   60    179.974
  58   25   26    8      0.026
  58   25   26   59    179.974
  58   25   26   60    179.974
   4   28   29   63      0.026
   4   28   29   64      0.026
   4   28   29   65    179.974
   7   28   29   63    179.974
   7   28   29   64    179.974
   7   28   29   65      0.026


CHIRAL ATOMS
   7   28   29   65      0.026
   7   28   29   65      0.026
   7   28   29   65      0.026