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N-Benzoyl-DL-arginine-4-nitroanilide hydrochloride
N-Benzoyl-DL-arginine-4-nitroanilide hydrochloride ID: API-42783
CAS:911-77-3
Supplier:APIchem

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SMILES:Cl.O=C(NC(NC(=O)c1ccccc1)CCCN=C(N)N)c1ccc([N+](=O)[O-])cc1	ChemMol.com
FORMULA: C19H23ClN6O4
MASS: 434.8767
EXACT MASS: 434.1469309
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    7.7347     0.0000 
   O   3    6.6413     3.4641     0.0000 
   O   4    9.2938     5.0000     8.1853     0.0000 
   O   5    7.9112     5.2915     8.0000     1.7320     0.0000 
   N   6    6.0031     1.7320     3.0000     5.2915     5.0000     0.0000 
   N   7    5.3082     3.0000     1.7321     7.0000     6.5574     1.7321 
   N   8    8.6363     4.0000     2.0000     9.0000     9.1651     4.3589 
   N   9    8.2961     4.5826     7.5498     1.0000     1.0000     4.5826 
   N  10   10.1249     5.5678     3.6055    10.5357    10.8166     6.0827 
   N  11   10.2164     4.3589     3.6055     9.1652     9.6437     5.2915 
   C  12    6.0603     2.0000     2.0000     6.2450     6.0000     1.0000 
   C  13    6.9976     1.7320     1.7320     6.5574     6.5574     1.7320 
   C  14    7.2565     2.6457     1.0000     7.5498     7.5498     2.6457 
   C  15    8.2398     3.0000     1.7320     8.0000     8.1853     3.4641 
   C  16    6.8983     1.0000     3.6055     4.5826     4.5826     1.0000 
   C  17    5.6451     3.6056     1.0001     7.9373     7.5498     2.6458 
   C  18    7.0637     1.7320     4.5826     3.6055     3.6055     1.7320 
   C  19    5.1301     4.5826     1.7321     8.7178     8.1854     3.4641 
   C  20    6.3763     2.6457     5.0000     3.4641     3.0000     2.0000 
   C  21    8.0278     2.0000     5.2915     3.0000     3.4641     2.6457 
   C  22    5.7453     5.2915     2.0000     9.6437     9.1652     4.3589 
   C  23    4.1327     5.0000     2.6458     8.6602     7.9373     3.6056 
   C  24    6.7799     3.4641     6.0000     2.6457     2.0000     3.0000 
   C  25    8.3519     3.0000     6.2450     2.0000     2.6457     3.4641 
   C  26    9.6345     4.5826     2.9999     9.5394     9.8488     5.1961 
   C  27    7.7792     3.6055     6.5574     1.7320     1.7320     3.6055 
   C  28    5.5190     6.2450     3.0000    10.4403     9.8489     5.1962 
   C  29    3.8119     6.0000     3.4641     9.5394     8.7178     4.5826 
   C  30    4.6066     6.5574     3.6055    10.3923     9.6437     5.2915 
   H  31    6.1773     2.3715     1.3800     6.8428     6.6200     1.6200 
   H  32    7.6175     1.6279     2.0295     6.6126     6.7707     2.1829 
   H  33    7.1200     1.1266     2.3451     5.9534     6.0148     1.4155 
   H  34    6.6445     2.8113     0.6592     7.5383     7.3967     2.4059 
   H  35    7.2705     3.2657     0.6591     8.1542     8.1090     3.1512 
   H  36    5.4839     2.2901     3.3533     5.2100     4.7206     0.6201 
   H  37    4.7131     3.3533     2.2901     6.9386     6.3470     1.8397 
   H  38    8.8507     3.1671     2.3451     8.1307     8.4393     3.8917 
   H  39    8.2610     2.4267     2.0295     7.4204     7.6679     3.1022 
   H  40    5.7672     2.8292     4.7206     4.0130     3.3533     1.7733 
   H  41    8.4734     1.7733     5.2100     3.3533     4.0130     2.8292 
   H  42    6.3530     5.2100     1.7733     9.7593     9.3864     4.4727 
   H  43    3.8152     4.7206     2.8292     8.1292     7.3542     3.2069 
   H  44    6.4701     4.0130     6.3328     2.8292     1.7733     3.3533 
   H  45    8.9666     3.3533     6.7056     1.7733     2.8292     4.0130 
   H  46    6.0193     6.7055     3.3533    11.0075    10.4482     5.7415 
   H  47    3.2290     6.3328     4.0131     9.5919     8.6686     4.8213 
   H  48    4.6113     7.1725     4.2101    10.9336    10.1334     5.8809 
   H  49   10.7446     5.9770     4.2100    10.9007    11.2554     6.6018 
   H  50    9.8477     5.8193     3.4849    10.8150    11.0047     6.1648 
   H  51   10.8308     4.8708     4.2100     9.5825    10.1333     5.8808 
   H  52    9.9995     3.7980     3.4849     8.5571     9.0678     4.8399 
   H  53    1.0000     8.7345     7.5571    10.1411     8.6942     7.0028 

              N   7      N   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.6056     0.0000 
   N   9    6.2450     8.5440     0.0000 
   N  10    5.2915     1.7320    10.1489     0.0000 
   N  11    5.0001     1.7321     8.8882     1.7321     0.0000 
   C  12    1.0001     3.4641     5.5678     5.1961     4.5826     0.0000 
   C  13    1.7321     2.6457     6.0000     4.3589     3.6056     1.0000 
   C  14    2.0000     1.7320     7.0000     3.4641     3.0000     1.7320 
   C  15    3.0000     1.0000     7.5498     2.6457     2.0000     2.6457 
   C  16    2.6458     4.5826     4.0000     6.2450     5.1962     1.7320 
   C  17    1.0000     3.0000     7.2111     4.5826     4.5826     1.7321 
   C  18    3.4641     5.5678     3.0000     7.2111     6.0828     2.6457 
   C  19    1.7320     3.6055     7.9373     5.0000     5.2915     2.6458 
   C  20    3.6056     6.2450     2.6457     7.9372     6.9282     3.0000 
   C  21    4.3589     6.0000     2.6457     7.5498     6.2450     3.4641 
   C  22    2.6457     3.4641     8.8882     4.5826     5.1962     3.4641 
   C  23    2.0000     4.5826     7.8102     6.0000     6.2450     3.0000 
   C  24    4.5826     7.2111     1.7320     8.8882     7.8102     4.0000 
   C  25    5.1962     7.0000     1.7320     8.5440     7.2111     4.3589 
   C  26    4.5826     1.0000     9.1651     1.0000     1.0001     4.3589 
   C  27    5.2915     7.5498     1.0000     9.1651     7.9373     4.5826 
   C  28    3.4641     4.3589     9.6437     5.2915     6.0828     4.3589 
   C  29    2.9999     5.2915     8.6602     6.5574     7.0000     4.0000 
   C  30    3.6055     5.1961     9.5394     6.2449     6.9282     4.5826 
   H  31    0.8744     2.9435     6.1810     4.6695     4.2029     0.6200 
   H  32    2.3452     2.4059     6.1381     4.0506     3.1102     1.5968 
   H  33    2.0295     3.1512     5.4215     4.8281     3.8982     1.0812 
   H  34    1.4332     2.1829     6.9193     3.8917     3.5889     1.4155 
   H  35    2.1943     1.4156     7.5856     3.1022     2.9562     2.1828 
   H  36    1.8397     4.8708     4.4187     6.6018     5.8809     1.4158 
   H  37    0.6200     4.2100     6.1257     5.8808     5.6200     1.4158 
   H  38    3.5889     1.0812     7.7497     2.4059     1.4332     3.1512 
   H  39    2.9562     1.5967     7.0009     3.1512     2.1943     2.4059 
   H  40    3.2069     6.1257     3.1408     7.8437     6.9559     2.7431 
   H  41    4.4727     5.7153     3.1408     7.1975     5.8142     3.5192 
   H  42    2.8292     2.9436     9.0479     3.9755     4.6696     3.5192 
   H  43    1.7732     4.8212     7.2598     6.3328     6.4222     2.7431 
   H  44    4.8212     7.6540     1.8397     9.3512     8.3334     4.3433 
   H  45    5.7415     7.3297     1.8397     8.8161     7.4070     4.8708 
   H  46    4.0130     4.4726    10.2247     5.2100     6.1648     4.8708 
   H  47    3.3533     5.8809     8.6824     7.1725     7.5793     4.3434 
   H  48    4.2100     5.7415    10.0650     6.7055     7.4716     5.1928 
   H  49    5.8809     2.2901    10.5567     0.6201     1.8397     5.7415 
   H  50    5.2100     1.8397    10.3790     0.6200     2.2901     5.2330 
   H  51    5.6200     2.2901     9.3512     1.8397     0.6200     5.1927 
   H  52    4.7207     1.8397     8.2973     2.2901     0.6200     4.2029 
   H  53    6.2807     9.5421     9.1411    10.9869    11.1492     7.0519 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   C  16    2.0000     3.0000     3.6055     0.0000 
   C  17    2.0000     1.7321     2.6458     3.4641     0.0000 
   C  18    3.0000     4.0000     4.5826     1.0000     4.3589     0.0000 
   C  19    3.0000     2.6458     3.4641     4.3589     1.0000     5.1962 
   C  20    3.6055     4.5826     5.2915     1.7320     4.5826     1.0000 
   C  21    3.6055     4.5826     5.0000     1.7320     5.1962     1.0000 
   C  22    3.6056     3.0000     3.6055     5.1962     1.7320     6.0828 
   C  23    3.6055     3.4641     4.3589     4.5826     1.7320     5.2915 
   C  24    4.5826     5.5678     6.2450     2.6457     5.5678     1.7320 
   C  25    4.5826     5.5678     6.0000     2.6457     6.0828     1.7320 
   C  26    3.4641     2.6457     1.7320     5.2915     4.0000     6.2450 
   C  27    5.0000     6.0000     6.5574     3.0000     6.2450     2.0000 
   C  28    4.5826     4.0000     4.5826     6.0828     2.6457     6.9282 
   C  29    4.5826     4.3589     5.1961     5.5677     2.6457     6.2450 
   C  30    5.0000     4.5826     5.2915     6.2450     2.9999     7.0000 
   H  31    0.8743     1.2346     2.2145     2.2901     1.2347     3.2380 
   H  32    0.6200     1.0812     1.4155     2.1944     2.5069     3.1671 
   H  33    0.6200     1.5967     2.1829     1.4332     2.5068     2.4267 
   H  34    1.0812     0.6200     1.5968     2.9561     1.1267     3.9399 
   H  35    1.5967     0.6200     1.0813     3.5889     1.6278     4.5875 
   H  36    2.2901     3.1408     4.0130     1.4158     2.8292     1.8397 
   H  37    2.2901     2.6200     3.6200     2.8292     1.4158     3.5192 
   H  38    2.1829     1.5968     0.6200     3.8982     3.2657     4.8385 
   H  39    1.4156     1.0813     0.6200     3.1102     2.8114     4.0630 
   H  40    3.4849     4.4187     5.2100     1.8397     4.2029     1.4158 
   H  41    3.4849     4.4187     4.7206     1.8397     5.2331     1.4158 
   H  42    3.4849     2.7431     3.2070     5.2330     1.8397     6.1648 
   H  43    3.4849     3.5191     4.4726     4.2029     1.8396     4.8399 
   H  44    5.0104     5.9770     6.7056     3.1408     5.8193     2.2901 
   H  45    5.0104     5.9770     6.3328     3.1408     6.6019     2.2901 
   H  46    5.0104     4.3433     4.8212     6.6018     3.1407     7.4716 
   H  47    5.0105     4.8708     5.7415     5.8193     3.1408     6.4222 
   H  48    5.6200     5.1928     5.8809     6.8429     3.6200     7.5792 
   H  49    4.8708     4.0130     3.1408     6.7056     5.1928     7.6540 
   H  50    4.4726     3.5191     2.8292     6.4222     4.4187     7.4070 
   H  51    4.2100     3.6200     2.6200     5.7415     5.1928     6.6018 
   H  52    3.2069     2.7431     1.7733     4.6695     4.4187     5.5285 
   H  53    7.9812     8.2092     9.1848     7.8943     6.5679     8.0393 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.2915     0.0000 
   C  21    6.0828     1.7320     0.0000 
   C  22    1.0000     6.2450     6.9282     0.0000 
   C  23    1.0000     5.1962     6.2450     1.7320     0.0000 
   C  24    6.2450     1.0000     2.0000     7.2111     6.0828     0.0000 
   C  25    6.9282     2.0000     1.0000     7.8102     7.0000     1.7320 
   C  26    4.5826     7.0000     6.5574     4.3589     5.5677     7.9372 
   C  27    7.0000     1.7320     1.7320     7.9373     6.9282     1.0000 
   C  28    1.7320     7.0000     7.8102     1.0000     2.0000     7.9373 
   C  29    1.7320     6.0828     7.2111     2.0000     1.0000     6.9282 
   C  30    2.0000     6.9282     7.9372     1.7320     1.7320     7.8102 
   H  31    2.2146     3.6200     4.0130     2.9436     2.7431     4.6200 
   H  32    3.4977     3.8982     3.6167     4.0024     4.1713     4.8385 
   H  33    3.4977     3.1102     2.9898     4.1712     4.0023     4.0630 
   H  34    2.0783     4.3997     4.6339     2.5563     2.8555     5.3983 
   H  35    2.3874     5.1245     5.1957     2.5563     3.3038     6.1176 
   H  36    3.5191     1.7733     2.8292     4.4726     3.4849     2.7431 
   H  37    1.8397     3.4849     4.4726     2.8292     1.7732     4.4187 
   H  38    4.0761     5.6193     5.1441     4.1713     4.9779     6.5415 
   H  39    3.7221     4.8263     4.4225     4.0024     4.5430     5.7557 
   H  40    4.8399     0.6201     2.2901     5.8142     4.6695     1.4158 
   H  41    6.1648     2.2901     0.6201     6.9559     6.4222     2.6200 
   H  42    1.4158     6.4222     6.9559     0.6200     2.2900     7.4071 
   H  43    1.4158     4.6695     5.8141     2.2901     0.6200     5.5285 
   H  44    6.4222     1.4158     2.6200     7.4070     6.1648     0.6201 
   H  45    7.4716     2.6200     1.4158     8.3334     7.5792     2.2901 
   H  46    2.2901     7.5792     8.3333     1.4158     2.6200     8.5255 
   H  47    2.2901     6.1648     7.4071     2.6200     1.4158     6.9559 
   H  48    2.6200     7.4716     8.5255     2.2901     2.2901     8.3334 
   H  49    5.6200     8.4157     7.9350     5.1928     6.6200     9.3512 
   H  50    4.7206     8.0774     7.8169     4.2029     5.7153     9.0479 
   H  51    5.8809     7.4716     6.7056     5.7415     6.8428     8.3333 
   H  52    5.2101     6.3988     5.6520     5.2331     6.1257     7.2598 
   H  53    5.9880     7.3253     8.9951     6.5228     4.9885     7.6792 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.5498     0.0000 
   C  27    1.0000     8.1853     0.0000 
   C  28    8.6602     5.1961     8.7178     0.0000 
   C  29    7.9372     6.2449     7.8102     1.7320     0.0000 
   C  30    8.7178     6.0827     8.6602     1.0000     1.0000     0.0000 
   H  31    4.9340     3.8787     5.1927     3.8787     3.7289     4.2029 
   H  32    4.6148     3.1021     5.1441     4.9969     5.1331     5.4894 
   H  33    3.9716     3.8917     4.4225     5.1331     4.9968     5.4894 
   H  34    5.5908     3.1512     5.9239     3.5475     3.7688     4.0521 
   H  35    6.1774     2.4059     6.5860     3.5475     4.1188     4.2190 
   H  36    3.5192     5.7415     3.4849     5.2330     4.4186     5.2100 
   H  37    5.2330     5.1927     5.2100     3.5191     2.7430     3.4849 
   H  38    6.1381     1.4155     6.7707     5.1331     5.8077     5.8749 
   H  39    5.4216     2.1828     6.0148     4.9969     5.4395     5.6350 
   H  40    2.6200     6.9386     2.2901     6.5241     5.5285     6.3988 
   H  41    1.4158     6.1987     2.2901     7.8743     7.4071     8.0774 
   H  42    7.8743     3.7980     8.0774     1.4157     2.6199     2.2900 
   H  43    6.5241     5.8193     6.3988     2.6200     1.4158     2.2901 
   H  44    2.2901     8.4157     1.4158     8.0774     6.9559     7.8743 
   H  45    0.6201     7.8169     1.4158     9.2024     8.5255     9.2900 
   H  46    9.2024     5.2330     9.2900     0.6200     2.2901     1.4158 
   H  47    8.0774     6.8428     7.8743     2.2901     0.6201     1.4158 
   H  48    9.2900     6.6018     9.2024     1.4158     1.4158     0.6201 
   H  49    8.9210     1.4158     9.5825     5.8809     7.1725     6.8428 
   H  50    8.8161     1.4158     9.3864     4.8399     6.1987     5.8141 
   H  51    7.6540     1.4158     8.4157     6.6018     7.5792     7.4715 
   H  52    6.6109     1.4158     7.3542     6.1648     6.9386     6.9559 
   H  53    9.2855    10.5367     8.6747     6.1859     4.5392     5.2244 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.4767     0.0000 
   H  33    1.2868     0.7971     0.0000 
   H  34    0.8134     1.4515     1.6888     0.0000 
   H  35    1.6021     1.6888     2.2063     0.7971     0.0000 
   H  36    2.0033     2.7807     2.0285     2.8161     3.5955     0.0000 
   H  37    1.4674     2.9097     2.4959     2.0484     2.7951     1.7320 
   H  38    2.7751     1.7320     2.5292     2.2064     1.6889     4.4691 
   H  39    2.1013     0.9350     1.7321     1.6889     1.4516     3.6871 
   H  40    3.3533     3.8639     3.0670     4.1585     4.9189     1.3800 
   H  41    4.0130     3.3916     2.8665     4.5519     5.0385     3.1270 
   H  42    2.9436     3.8001     4.0838     2.4045     2.2194     4.6667 
   H  43    2.6111     4.0838     3.8000     2.8991     3.4672     3.0074 
   H  44    4.9592     5.3140     4.5254     5.7571     6.5026     3.0000 
   H  45    5.4271     4.9811     4.3920     6.0474     6.5935     4.1078 
   H  46    4.3589     5.3795     5.5835     3.9475     3.8375     5.8080 
   H  47    4.1417     5.5836     5.3795     4.2669     4.6715     4.5826 
   H  48    4.8213     6.1080     6.1079     4.6686     4.8141     5.7745 
   H  49    5.2330     4.5177     5.3074     4.4691     3.6871     7.1371 
   H  50    4.6695     4.2428     4.9904     3.8654     3.0690     6.6486 
   H  51    4.8212     3.6980     4.4781     4.2080     3.5651     6.4759 
   H  52    3.8856     2.6629     3.4290     3.3573     2.8259     5.4429 
   H  53    7.1527     8.6013     8.1150     7.5936     8.1957     6.4808 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.2080     0.0000 
   H  39    3.5651     0.7971     0.0000 
   H  40    3.0074     5.5955     4.7986     0.0000 
   H  41    4.6667     4.7983     4.1202     2.8060     0.0000 
   H  42    3.1269     3.7365     3.6657     6.0360     6.9283     0.0000 
   H  43    1.3800     5.0909     4.5739     4.1223     6.0360     2.8059 
   H  44    4.5826     7.0341     6.2417     1.6200     3.2401     7.6484 
   H  45    5.8081     6.4181     5.7366     3.2401     1.6200     8.3705 
   H  46    4.1077     5.3348     5.2854     7.1151     8.3705     1.6199 
   H  47    3.0000     6.3574     5.9514     5.5843     7.6484     3.2400 
   H  48    4.0601     6.4566     6.2392     6.9282     8.6784     2.8059 
   H  49    6.4759     2.8161     3.5955     8.3507     7.5498     4.5826 
   H  50    5.7745     2.7169     3.3946     7.9373     7.5029     3.5852 
   H  51    6.2400     2.0484     2.7951     7.5229     6.2450     5.1962 
   H  52    5.3371     1.1541     1.7992     6.4586     5.2090     4.7512 
   H  53    5.6930     9.7991     9.2269     6.7222     9.4519     7.1395 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    5.5843     0.0000 
   H  45    7.1151     2.8060     0.0000 
   H  46    3.2400     8.6783     9.7341     0.0000 
   H  47    1.6200     6.9282     8.6784     2.8059     0.0000 
   H  48    2.8059     8.3704     9.8681     1.6200     1.6200     0.0000 
   H  49    6.9508     9.8315     9.1610     5.7745     7.7883     7.2920 
   H  50    6.0953     9.4829     9.1224     4.7100     6.8180     6.2450 
   H  51    7.0323     8.8689     7.8144     6.6486     8.1644     8.0021 
   H  52    6.2450     7.7952     6.7959     6.3070     7.4970     7.5229 
   H  53    4.7289     7.3342     9.8965     6.6361     3.9276     5.1248 

              H  49      H  50      H  51      H  52      H  53
              -------------------------------------------------------
   H  49    0.0000 
   H  50    1.0739     0.0000 
   H  51    1.7320     2.4522     0.0000 
   H  52    2.4522     2.8059     1.0739     0.0000 
   H  53   11.6069    10.6819    11.7605    10.9508     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.2701524251
   O   3   -0.2701524486
   O   4   -0.5760392981
   O   5    0.0414409367
   N   6   -0.2930628102
   N   7   -0.2930628287
   N   8   -0.1137915065
   N   9    0.0795922474
   N  10   -0.2892547226
   N  11   -0.2892547226
   C  12    0.0899590985
   C  13   -0.0148908229
   C  14   -0.0154648788
   C  15    0.1047942053
   C  16    0.2454227265
   C  17    0.2454173429
   C  18    0.0371565993
   C  19    0.0367414806
   C  20   -0.0432267092
   C  21   -0.0432267092
   C  22   -0.0496341615
   C  23   -0.0496341615
   C  24    0.0162983707
   C  25    0.0162983707
   C  26    0.3764683566
   C  27    0.2731881370
   C  28   -0.0610438615
   C  29   -0.0610438615
   C  30   -0.0617190926
   H  31    0.0707198320
   H  32    0.0300032281
   H  33    0.0300032281
   H  34    0.0297912194
   H  35    0.0297912194
   H  36    0.1507992494
   H  37    0.1507992494
   H  38    0.0692821909
   H  39    0.0692821909
   H  40    0.0627128289
   H  41    0.0627128289
   H  42    0.0625031467
   H  43    0.0625031467
   H  44    0.0685369121
   H  45    0.0685369121
   H  46    0.0617778092
   H  47    0.0617778092
   H  48    0.0617585991
   H  49    0.2546463871
   H  50    0.2546463871
   H  51    0.2546463871
   H  52    0.2546463871
   H  53    0.1453996612


BOND ANGLES
  12    6   16   C3  Nam   C2    120.001
  12    6   36   C3  Nam   HC    119.997
  16    6   36   C2  Nam   HC    120.002
  12    7   17   C3  Nam   C2    119.998
  12    7   37   C3  Nam   HC    120.000
  17    7   37   C2  Nam   HC    120.002
  15    8   26   C3  Ng+   C+    120.001
   4    9    5   O-  Ntr   O2    119.999
   4    9   27   O-  Ntr  Car    120.001
   5    9   27   O2  Ntr  Car    120.001
  26   10   49   C+  Ng+   HC    119.997
  26   10   50   C+  Ng+   HC    120.002
  49   10   50   HC  Ng+   HC    120.001
  26   11   51   C+  Ng+   HC    120.000
  26   11   52   C+  Ng+   HC    119.998
  51   11   52   HC  Ng+   HC    120.002
   6   12    7  Nam   C3  Nam    119.998
   6   12   13  Nam   C3   C3    120.001
   6   12   31  Nam   C3   HC    179.974
   7   12   13  Nam   C3   C3    120.001
   7   12   31  Nam   C3   HC     60.002
  13   12   31   C3   C3   HC     59.999
  12   13   14   C3   C3   C3    120.001
  12   13   32   C3   C3   HC    160.002
  12   13   33   C3   C3   HC     79.995
  14   13   32   C3   C3   HC     79.997
  14   13   33   C3   C3   HC    160.004
  32   13   33   HC   C3   HC     80.007
  13   14   15   C3   C3   C3    120.001
  13   14   34   C3   C3   HC     79.997
  13   14   35   C3   C3   HC    159.996
  15   14   34   C3   C3   HC    160.002
  15   14   35   C3   C3   HC     80.004
  34   14   35   HC   C3   HC     79.999
   8   15   14  Ng+   C3   C3    120.001
   8   15   38  Ng+   C3   HC     79.997
   8   15   39  Ng+   C3   HC    159.996
  14   15   38   C3   C3   HC    160.002
  14   15   39   C3   C3   HC     80.004
  38   15   39   HC   C3   HC     79.999
   2   16    6   O2   C2  Nam    119.999
   2   16   18   O2   C2  Car    120.001
   6   16   18  Nam   C2  Car    120.001
   3   17    7   O2   C2  Nam    119.998
   3   17   19   O2   C2  Car    120.001
   7   17   19  Nam   C2  Car    120.001
  16   18   20   C2  Car  Car    120.001
  16   18   21   C2  Car  Car    120.001
  20   18   21  Car  Car  Car    119.999
  17   19   22   C2  Car  Car    120.001
  17   19   23   C2  Car  Car    119.999
  22   19   23  Car  Car  Car    120.001
  18   20   24  Car  Car  Car    120.001
  18   20   40  Car  Car   HC    120.002
  24   20   40  Car  Car   HC    119.997
  18   21   25  Car  Car  Car    120.001
  18   21   41  Car  Car   HC    120.002
  25   21   41  Car  Car   HC    119.997
  19   22   28  Car  Car  Car    120.001
  19   22   42  Car  Car   HC    120.002
  28   22   42  Car  Car   HC    119.998
  19   23   29  Car  Car  Car    119.999
  19   23   43  Car  Car   HC    120.001
  29   23   43  Car  Car   HC    120.001
  20   24   27  Car  Car  Car    120.001
  20   24   44  Car  Car   HC    119.997
  27   24   44  Car  Car   HC    120.002
  21   25   27  Car  Car  Car    120.001
  21   25   45  Car  Car   HC    119.997
  27   25   45  Car  Car   HC    120.002
   8   26   10  Ng+   C+  Ng+    120.001
   8   26   11  Ng+   C+  Ng+    120.001
  10   26   11  Ng+   C+  Ng+    119.998
   9   27   24  Ntr  Car  Car    120.001
   9   27   25  Ntr  Car  Car    120.001
  24   27   25  Car  Car  Car    119.999
  22   28   30  Car  Car  Car    119.999
  22   28   46  Car  Car   HC    120.001
  30   28   46  Car  Car   HC    120.001
  23   29   30  Car  Car  Car    120.001
  23   29   47  Car  Car   HC    120.002
  30   29   47  Car  Car   HC    119.997
  28   30   29  Car  Car  Car    120.001
  28   30   48  Car  Car   HC    120.002
  29   30   48  Car  Car   HC    119.997


TORSION ANGLES
  16    6   12    7    179.974
  16    6   12   13      0.026
  16    6   12   31    180.000
  36    6   12    7      0.026
  36    6   12   13    179.974
  36    6   12   31    180.000
  12    6   16    2      0.026
  12    6   16   18    179.974
  36    6   16    2    179.974
  36    6   16   18      0.026
  17    7   12    6    179.974
  17    7   12   13      0.026
  17    7   12   31      0.026
  37    7   12    6      0.026
  37    7   12   13    179.974
  37    7   12   31    179.974
  12    7   17    3      0.026
  12    7   17   19    179.974
  37    7   17    3    179.974
  37    7   17   19      0.026
  26    8   15   14    179.974
  26    8   15   38      0.026
  26    8   15   39      0.026
  15    8   26   10    179.974
  15    8   26   11      0.026
   4    9   27   24    179.974
   4    9   27   25      0.026
   5    9   27   24      0.026
   5    9   27   25    179.974
  49   10   26    8    179.974
  49   10   26   11      0.026
  50   10   26    8      0.026
  50   10   26   11    179.974
  51   11   26    8    179.974
  51   11   26   10      0.026
  52   11   26    8      0.026
  52   11   26   10    179.974
   6   12   13   14    179.974
   6   12   13   32      0.026
   6   12   13   33      0.026
   7   12   13   14      0.026
   7   12   13   32    179.974
   7   12   13   33    179.974
  31   12   13   14      0.026
  31   12   13   32    179.974
  31   12   13   33    179.974
  12   13   14   15    179.974
  12   13   14   34      0.026
  12   13   14   35      0.026
  32   13   14   15      0.026
  32   13   14   34    179.974
  32   13   14   35    179.974
  33   13   14   15      0.026
  33   13   14   34    179.974
  33   13   14   35    179.974
  13   14   15    8    179.974
  13   14   15   38      0.026
  13   14   15   39      0.026
  34   14   15    8      0.026
  34   14   15   38    179.974
  34   14   15   39    179.974
  35   14   15    8      0.026
  35   14   15   38    179.974
  35   14   15   39    179.974
   2   16   18   20    179.974
   2   16   18   21      0.026
   6   16   18   20      0.026
   6   16   18   21    179.974
   3   17   19   22      0.026
   3   17   19   23    179.974
   7   17   19   22    179.974
   7   17   19   23      0.026
  16   18   20   24    179.974
  16   18   20   40      0.026
  21   18   20   24      0.026
  21   18   20   40    179.974
  16   18   21   25    179.974
  16   18   21   41      0.026
  20   18   21   25      0.026
  20   18   21   41    179.974
  17   19   22   28    179.974
  17   19   22   42      0.026
  23   19   22   28      0.026
  23   19   22   42    179.974
  17   19   23   29    179.974
  17   19   23   43      0.026
  22   19   23   29      0.026
  22   19   23   43    179.974
  18   20   24   27      0.026
  18   20   24   44    179.974
  40   20   24   27    179.974
  40   20   24   44      0.026
  18   21   25   27      0.026
  18   21   25   45    179.974
  41   21   25   27    179.974
  41   21   25   45      0.026
  19   22   28   30      0.026
  19   22   28   46    179.974
  42   22   28   30    179.974
  42   22   28   46      0.026
  19   23   29   30      0.026
  19   23   29   47    179.974
  43   23   29   30    179.974
  43   23   29   47      0.026
  20   24   27    9    179.974
  20   24   27   25      0.026
  44   24   27    9      0.026
  44   24   27   25    179.974
  21   25   27    9    179.974
  21   25   27   24      0.026
  45   25   27    9      0.026
  45   25   27   24    179.974
  22   28   30   29      0.026
  22   28   30   48    179.974
  46   28   30   29    179.974
  46   28   30   48      0.026
  23   29   30   28      0.026
  23   29   30   48    179.974
  47   29   30   28    179.974
  47   29   30   48      0.026


CHIRAL ATOMS
  47   29   30   48      0.026