Sign In Join Free

Products Information

Diphenoxylate
Diphenoxylate ID: API-42785
CAS:915-30-0
Supplier:APIchem

Get a quote


SMILES:O(C(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1)CC	ChemMol.com
FORMULA: C30H32N2O2
MASS: 452.5873
EXACT MASS: 452.2463783
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.5321     0.0000 
   N   3    3.2348     3.8646     0.0000 
   N   4    5.9776     6.5165     2.7452     0.0000 
   C   5    1.7320     1.8793     2.0000     4.6407     0.0000 
   C   6    2.7320     2.6359     1.7320     4.0090     1.0000     0.0000 
   C   7    1.5060     2.4120     1.7320     4.4721     1.0000     1.7320 
   C   8    3.3460     3.5566     1.0000     3.0119     1.7320     1.0000 
   C   9    2.4495     3.3940     1.0000     3.6056     1.7320     2.0000 
   C  10    4.1468     4.8618     1.0000     1.8804     3.0000     2.6457 
   C  11    2.2771     1.6287     2.7516     5.1559     1.0001     1.1472 
   C  12    1.0000     1.0000     2.9093     5.6093     1.0000     1.9318 
   C  13    4.4118     5.3779     1.7320     2.2361     3.6055     3.4641 
   C  14    5.4033     6.3737     2.6457     2.0000     4.5826     4.3589 
   C  15    3.2552     2.5558     2.8642     4.8347     1.7321     1.1604 
   C  16    2.2267     0.9454     3.6757     6.1515     1.7321     2.1451 
   C  17    6.3975     7.3706     3.6055     2.2361     5.5678     5.2915 
   C  18    5.3785     6.5348     3.1196     3.0000     4.8715     4.8439 
   C  19    3.9726     2.9415     3.8438     5.6056     2.6458     2.1593 
   C  20    3.1849     1.7363     4.4813     6.7741     2.6458     2.8138 
   C  21    5.6093     6.3675     2.5036     1.0000     4.5020     4.0664 
   C  22    3.9440     2.6256     4.5513     6.5330     3.0001     2.8193 
   C  23    1.0001     1.6779     4.2342     6.9757     2.6458     3.6327 
   C  24    4.5826     5.8518     2.8754     3.6055     4.3363     4.5020 
   C  25    6.8699     7.9757     4.3589     3.2348     6.2450     6.0827 
   C  26    6.2919     7.4995     4.1144     3.6055     5.8645     5.8416 
   C  27    7.0279     7.8576     4.0000     1.8804     6.0000     5.5678 
   C  28    1.7321     2.6763     4.7884     7.4786     3.4641     4.4641 
   C  29    4.8715     6.2708     3.7416     4.5826     4.9534     5.2661 
   C  30    7.8694     8.9617     5.2915     3.8032     7.2111     7.0000 
   C  31    6.5054     7.8308     4.7602     4.5826     6.3343     6.4489 
   C  32    8.0077     8.8568     5.0000     2.7452     7.0000     6.5574 
   C  33    8.3900     9.3664     5.5678     3.6056     7.5498     7.2111 
   C  34    5.8645     7.2706     4.6039     5.0000     5.9326     6.1961 
   H  35    0.8898     1.9213     2.3451     5.0885     1.0812     2.0294 
   H  36    1.4738     2.7142     2.0296     4.6868     1.5967     2.3451 
   H  37    3.3214     3.0486     2.0296     3.9074     1.5967     0.6200 
   H  38    2.6945     2.2581     2.3451     4.5829     1.0813     0.6200 
   H  39    2.2584     3.4411     1.5968     4.0587     2.0295     2.5068 
   H  40    2.9786     4.0046     1.0812     3.2767     2.3451     2.5067 
   H  41    3.9167     4.1766     1.0813     2.4180     2.3451     1.5967 
   H  42    3.7363     3.7105     1.5968     3.1265     2.0295     1.0812 
   H  43    4.7667     5.4600     1.5967     1.3006     3.5889     3.1512 
   H  44    4.3104     4.8347     1.0812     1.6908     2.9561     2.4059 
   H  45    3.8069     4.8271     1.4155     2.7198     3.1102     3.1021 
   H  46    4.4738     5.5784     2.1829     2.7589     3.8982     3.8917 
   H  47    3.5158     3.0408     2.4790     4.2449     1.8397     0.9663 
   H  48    1.7965     0.3363     3.8397     6.4386     1.8397     2.4914 
   H  49    4.5564     3.5612     4.0976     5.5728     3.1408     2.5111 
   H  50    3.4099     1.8838     5.0387     7.3819     3.1408     3.4028 
   H  51    4.5159     3.1358     5.1393     7.0209     3.6200     3.4100 
   H  52    1.0813     1.0951     4.1911     6.9308     2.4059     3.3448 
   H  53    1.5967     1.8479     4.8270     7.5716     3.1512     4.1137 
   H  54    6.6009     7.7870     4.3318     3.6051     6.1257     6.0634 
   H  55    4.0018     5.2414     2.3304     3.4849     3.7173     3.9093 
   H  56    6.8652     7.5901     3.7289     1.3314     5.7153     5.2004 
   H  57    6.7918     7.9444     4.4114     3.4849     6.2508     6.1425 
   H  58    2.1115     2.7203     5.2859     8.0026     3.8121     4.8042 
   H  59    2.2901     3.2958     5.1993     7.8383     4.0131     5.0106 
   H  60    1.5201     2.7739     4.3226     6.9703     3.1995     4.1887 
   H  61    8.2121     9.3645     5.7745     4.4132     7.6540     7.4970 
   H  62    4.5211     5.9750     3.8362     5.0104     4.8067     5.2320 
   H  63    8.4259     9.2014     5.3371     2.8727     7.3297     6.8179 
   H  64    7.1102     8.4464     5.3616     5.0104     6.9540     7.0585 
   H  65    9.0083     9.9854     6.1810     4.1357     8.1660     7.8144 
   H  66    6.1409     7.5918     5.1356     5.6200     6.3541     6.6816 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    2.6457     1.7320     1.7320     0.0000 
   C  11    1.9924     2.1451     2.6936     3.7225     0.0000 
   C  12    1.4142     2.7320     2.3941     3.8982     1.2856     0.0000 
   C  13    3.0000     2.6457     2.0000     1.0000     4.4527     4.3813 
   C  14    4.0000     3.4641     3.0000     1.7320     5.3956     5.3785 
   C  15    2.6936     1.9870     3.1396     3.7155     1.0000     2.2771 
   C  16    2.5795     3.1395     3.4509     4.6654     1.0000     1.3317 
   C  17    5.0000     4.3589     4.0000     2.6457     6.3559     6.3765 
   C  18    4.1231     4.0576     3.1623     2.3942     5.7772     5.5371 
   C  19    3.6366     2.9240     4.1367     4.6542     1.7320     2.9728 
   C  20    3.5530     3.8024     4.3777     5.4427     1.7321     2.3295 
   C  21    4.1231     3.0880     3.1623     1.5060     5.1815     5.4033 
   C  22    3.9886     3.7155     4.6654     5.4379     2.0000     2.9931 
   C  23    2.5036     4.3198     3.4253     5.1374     2.9729     1.7321 
   C  24    3.4745     3.8730     2.6084     2.4495     5.3010     4.8715 
   C  25    5.5678     5.1961     4.5826     3.4641     7.0970     6.9757 
   C  26    5.0920     5.0390     4.1468     3.3460     6.7761     6.5054 
   C  27    5.5678     4.5826     4.5826     3.0000     6.6868     6.8842 
   C  28    3.0881     5.0391     3.8730     5.6029     3.9205     2.6458 
   C  29    4.0090     4.7396     3.2869     3.4252     5.9469     5.3352 
   C  30    6.5574     6.0827     5.5678     4.3589     8.0407     7.9619 
   C  31    5.4706     5.7320     4.6039     4.1144     7.2925     6.8594 
   C  32    6.5574     5.5678     5.5678     4.0000     7.6811     7.8819 
   C  33    7.0000     6.2450     6.0000     4.5826     8.3048     8.3740 
   C  34    5.0000     5.6028     4.2426     4.1468     6.9213     6.3343 
   H  35    0.6200     2.5067     1.5967     3.2657     1.9273     0.9735 
   H  36    0.6200     2.5068     1.0813     2.8114     2.5677     1.7678 
   H  37    2.3451     1.0813     2.5068     2.8114     1.4382     2.4655 
   H  38    2.0295     1.5967     2.5068     3.2657     0.6412     1.7618 
   H  39    1.0812     2.3451     0.6200     2.1829     3.0284     2.4604 
   H  40    1.5967     2.0294     0.6200     1.4155     3.2907     3.0047 
   H  41    2.5068     0.6200     2.0295     1.4156     2.7432     3.3443 
   H  42    2.5068     0.6200     2.3451     2.1829     2.1556     3.0011 
   H  43    3.2657     2.1828     2.3451     0.6200     4.2616     4.5052 
   H  44    2.8113     1.4155     2.0295     0.6200     3.5385     3.9190 
   H  45    2.4267     2.4059     1.4332     1.0812     4.0095     3.8273 
   H  46    3.1671     3.1512     2.1944     1.5968     4.8059     4.5791 
   H  47    2.6861     1.5212     2.9319     3.2443     1.4157     2.5951 
   H  48    2.4982     3.4477     3.4526     4.8397     1.4158     1.0991 
   H  49    4.1093     3.1255     4.5110     4.8222     2.2900     3.5569 
   H  50    3.9890     4.3979     4.8656     6.0125     2.2901     2.6694 
   H  51    4.6081     4.2758     5.2809     6.0055     2.6200     3.5843 
   H  52    2.5055     4.1323     3.4880     5.1433     2.5419     1.4156 
   H  53    3.1019     4.8588     4.0382     5.7433     3.3388     2.1828 
   H  54    5.3763     5.2330     4.4187     3.5192     7.0225     6.7905 
   H  55    2.8567     3.3299     1.9916     2.0583     4.6851     4.2575 
   H  56    5.3763     4.2029     4.4187     2.7431     6.3369     6.6375 
   H  57    5.5325     5.2844     4.5610     3.5573     7.1282     6.9455 
   H  58    3.5621     5.4575     4.4037     6.1356     4.1358     2.9083 
   H  59    3.5450     5.5291     4.2463     5.9580     4.5193     3.2380 
   H  60    2.6745     4.6657     3.3730     5.0901     3.7952     2.5121 
   H  61    6.9530     6.6018     5.9770     4.8708     8.5123     8.3652 
   H  62    3.8263     4.8146     3.2321     3.6773     5.8068     5.0786 
   H  63    6.9530     5.8193     5.9770     4.3433     7.9561     8.2415 
   H  64    6.0900     6.3258     5.2233     4.6841     7.9107     7.4771 
   H  65    7.6200     6.8428     6.6200     5.1927     8.9135     8.9935 
   H  66    5.3948     6.1355     4.7015     4.7301     7.3507     6.6845 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    4.5891     5.4463     0.0000 
   C  16    5.3310     6.2988     1.7321     0.0000 
   C  17    2.0000     1.0000     6.3453     7.2753     0.0000 
   C  18    1.4142     1.0000     5.9838     6.6024     1.4142     0.0000 
   C  19    5.5576     6.3854     1.0000     2.0000     7.2568     6.9606 
   C  20    6.1843     7.1265     2.0000     1.0001     8.0825     7.4990 
   C  21    1.4142     1.0000     5.0516     6.1447     1.4142     2.0000 
   C  22    6.2833     7.1649     1.7321     1.7321     8.0742     7.6593 
   C  23    5.3536     6.3344     3.9726     2.5945     7.3205     6.2335 
   C  24    1.5060     1.7320     5.6623     6.0363     2.3942     1.0000 
   C  25    2.6457     1.7320     7.1776     7.9739     1.0000     1.5060 
   C  26    2.3942     1.7320     6.9780     7.5936     1.5060     1.0000 
   C  27    2.6457     1.7320     6.5276     7.6506     1.0000     2.3942 
   C  28    5.6506     6.5873     4.9187     3.5939     7.5404     6.3344 
   C  29    2.5036     2.6457     6.4192     6.5843     3.1196     1.7320 
   C  30    3.6055     2.6457     8.0697     8.9352     1.7320     2.5036 
   C  31    3.1196     2.6457     7.6050     8.0361     2.5036     1.7320 
   C  32    3.6055     2.6457     7.4974     8.6479     1.7320     3.1196 
   C  33    4.0000     3.0000     8.2138     9.2434     2.0000     3.1623 
   C  34    3.1623     3.0000     7.3548     7.5779     3.1623     2.0000 
   H  35    3.5889     4.5875     2.7923     2.2754     5.5866     4.6499 
   H  36    2.9561     3.9400     3.3095     3.0458     4.9304     3.9118 
   H  37    3.7221     4.5430     0.9369     2.4037     5.4243     5.1307 
   H  38    4.0761     4.9779     0.6645     1.6195     5.9114     5.4468 
   H  39    2.1944     3.1671     3.6048     3.6607     4.1528     3.1320 
   H  40    1.4332     2.4267     3.6647     4.0689     3.4240     2.5426 
   H  41    2.4059     3.1022     2.4647     3.7419     3.9317     3.8094 
   H  42    3.1512     3.8917     1.7085     3.1467     4.7287     4.5641 
   H  43    1.0813     1.4156     4.1608     5.2241     2.1997     2.2716 
   H  44    1.5968     2.1829     3.3757     4.5199     2.9967     2.9527 
   H  45    0.6200     1.5967     4.2552     4.8422     2.5913     1.7679 
   H  46    0.6200     1.0812     5.0402     5.6293     1.9884     0.9736 
   H  47    4.1661     4.9736     0.6200     2.2901     5.8410     5.5764 
   H  48    5.4110     6.3999     2.2901     0.6200     7.3918     6.6114 
   H  49    5.7685     6.5374     1.4157     2.6200     7.3621     7.1818 
   H  50    6.7229     7.6785     2.6200     1.4158     8.6442     8.0121 
   H  51    6.8699     7.7363     2.2900     2.2901     8.6315     8.2540 
   H  52    5.4720     6.4676     3.5291     2.0346     7.4645     6.4597 
   H  53    5.9731     6.9543     4.3256     2.7931     7.9403     6.8469 
   H  54    2.6009     1.8397     7.1895     7.8572     1.4158     1.2564 
   H  55    1.2564     1.8397     5.0691     5.4163     2.6815     1.4158 
   H  56    2.6009     1.8397     6.1038     7.3178     1.4158     2.6815 
   H  57    2.6815     1.8397     7.2552     7.9827     1.2564     1.4158 
   H  58    6.2290     7.1767     5.1335     3.6647     8.1369     6.9453 
   H  59    5.9126     6.8135     5.5148     4.2137     7.7387     6.4742 
   H  60    5.0819     6.0041     4.7752     3.6292     6.9479     5.7255 
   H  61    4.0601     3.1408     8.5862     9.3845     2.2901     2.8388 
   H  62    2.8388     3.1408     6.3647     6.3672     3.6974     2.2901 
   H  63    4.0601     3.1408     7.7000     8.9378     2.2901     3.6974 
   H  64    3.6974     3.1408     8.2129     8.6562     2.8388     2.2901 
   H  65    4.6200     3.6200     8.8048     9.8561     2.6200     3.7556 
   H  66    3.7556     3.6200     7.8349     7.9585     3.7556     2.6200 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    5.9244     6.8802     0.0000 
   C  22    1.0000     1.0000     6.7829     0.0000 
   C  23    4.5408     3.4014     6.5873     4.3027     0.0000 
   C  24    6.6602     6.9810     2.6457     7.2591     5.3786     0.0000 
   C  25    8.1170     8.8290     2.3942     8.8939     7.7367     2.4495 
   C  26    7.9508     8.4963     2.6457     8.6581     7.1075     1.7320 
   C  27    7.3704     8.3812     1.5060     8.2548     7.9866     3.3460 
   C  28    5.5283     4.3916     6.9757     5.3018     1.0000     5.4034 
   C  29    7.4185     7.5619     3.6055     7.9387     5.5372     1.0000 
   C  30    8.9874     9.7720     3.1196     9.7959     8.7362     3.4252 
   C  31    8.5960     8.9797     3.6055     9.2353     7.2283     2.0000 
   C  32    8.3193     9.3694     2.5036     9.2194     8.9582     4.1144 
   C  33    9.0794    10.0204     3.1623     9.9452     9.3015     4.1468 
   C  34    8.3547     8.5518     4.0000     8.9063     6.5055     1.7320 
   H  35    3.6527     3.2746     4.7402     3.8478     1.8897     3.9335 
   H  36    4.2422     4.0399     4.2125     4.5476     2.3975     3.1544 
   H  37    1.8430     2.8804     4.1174     2.6658     4.1906     4.8913 
   H  38    1.6382     2.2057     4.6788     2.2126     3.4922     5.0670 
   H  39    4.5876     4.6318     3.5003     5.0275     3.1679     2.4117 
   H  40    4.6647     4.9885     2.7042     5.2428     3.9245     2.0164 
   H  41    3.3317     4.3620     2.5952     4.1925     4.9017     3.7774 
   H  42    2.5391     3.6646     3.3853     3.4208     4.6743     4.4487 
   H  43    5.0589     5.9642     0.9207     5.8926     5.7567     2.5786 
   H  44    4.2636     5.2166     1.6769     5.1076     5.3104     3.0676 
   H  45    5.2448     5.7315     1.9934     5.9060     4.7400     1.4739 
   H  46    6.0253     6.5261     1.8413     6.7006     5.3654     0.8898 
   H  47    1.4158     2.6200     4.5142     2.2901     4.3257     5.3402 
   H  48    2.6200     1.4158     6.3409     2.2901     2.0127     5.9671 
   H  49    0.6200     2.2900     5.9914     1.4158     5.1525     6.9598 
   H  50    2.2901     0.6200     7.4650     1.4158     3.4479     7.4516 
   H  51    1.4157     1.4157     7.3192     0.6199     4.8100     7.8704 
   H  52    4.0158     2.7950     6.6282     3.7156     0.6200     5.6582 
   H  53    4.7883     3.4669     7.2004     4.4252     0.6199     5.9822 
   H  54    8.1535     8.7480     2.6815     8.8825     7.4270     2.0583 
   H  55    6.0686     6.3614     2.6009     6.6493     4.8294     0.6201 
   H  56    6.9100     8.0027     1.2564     7.8193     7.8437     3.5573 
   H  57    8.2083     8.8579     2.6009     8.9605     7.6353     2.2901 
   H  58    5.6502     4.3593     7.5348     5.3151     1.1766     6.0196 
   H  59    6.1426     5.0075     7.2754     5.9215     1.6200     5.5107 
   H  60    5.4744     4.5098     6.4279     5.3607     1.1766     4.7883 
   H  61    9.5183    10.2442     3.6974    10.3057     9.0461     3.6773 
   H  62    7.3568     7.3590     4.0601     7.8068     5.1117     1.4158 
   H  63    8.4773     9.6156     2.8388     9.4048     9.3913     4.6841 
   H  64    9.2017     9.5995     4.0601     9.8500     7.8169     2.6200 
   H  65    9.6587    10.6259     3.7556    10.5348     9.9171     4.7301 
   H  66    8.8342     8.9441     4.6200     9.3461     6.7096     2.2901 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.8966     0.0000 
   C  27    1.7320     2.4495     0.0000 
   C  28    7.8354     7.1264     8.2937     0.0000 
   C  29    2.8754     2.0000     4.1144     5.3786     0.0000 
   C  30    1.0000     1.7527     2.0000     8.8237     3.7416     0.0000 
   C  31    1.7527     1.0000     3.4252     7.1075     1.7320     2.3108 
   C  32    2.0000     2.8754     1.0000     9.2331     4.7602     1.7320 
   C  33    1.7320     2.6084     1.7320     9.4755     4.6039     1.0000 
   C  34    2.6084     1.7320     4.1468     6.2920     1.0000     3.2869 
   H  35    6.1177     5.5988     6.1774     2.5328     4.3644     7.1127 
   H  36    5.3984     4.8408     5.5909     2.7919     3.5678     6.3975 
   H  37    6.2748     6.1162     5.5909     5.0512     5.7105     7.1525 
   H  38    6.7003     6.4459     6.1774     4.3991     5.7934     7.6197 
   H  39    4.6148     4.0720     4.8385     3.4760     2.9317     5.6135 
   H  40    3.9716     3.5270     4.0630     4.2715     2.7644     4.9607 
   H  41    4.8211     4.7584     4.0630     5.5842     4.7071     5.6637 
   H  42    5.6148     5.5277     4.8385     5.4591     5.3363     6.4608 
   H  43    3.1022     3.1348     2.4267     6.2100     3.5785     3.9317 
   H  44    3.8917     3.8703     3.1671     5.8670     4.0452     4.7287 
   H  45    3.1512     2.7667     3.2657     5.0311     2.3976     4.1347 
   H  46    2.4059     1.9704     2.8113     5.5529     1.8896     3.4019 
   H  47    6.7043     6.5599     5.9722     5.2286     6.1544     7.5716 
   H  48    8.0309     7.5873     7.8397     3.0117     6.4310     9.0097 
   H  49    8.2597     8.1584     7.3921     6.1365     7.7640     9.0932 
   H  50    9.3685     9.0052     8.9686     4.4033     7.9850    10.3214 
   H  51    9.4675     9.2515     8.7765     5.8037     8.5569    10.3579 
   H  52    7.9503     7.3714     8.0696     1.5967     5.9087     8.9496 
   H  53    8.3511     7.7129     8.6047     1.0812     6.1076     9.3501 
   H  54    0.6201     0.3382     2.2901     7.4580     2.3304     1.4158 
   H  55    2.9210     2.2901     3.5573     4.9205     1.4158     3.9164 
   H  56    2.2901     2.9210     0.6201     8.2218     4.4114     2.6200 
   H  57    0.3382     0.6201     2.0583     7.6932     2.6200     1.1438 
   H  58    8.4478     7.7441     8.8745     0.6200     5.9973     9.4377 
   H  59    7.9593     7.2080     8.5376     0.6200     5.3721     8.9339 
   H  60    7.2243     6.5091     7.7189     0.6200     4.7602     8.2106 
   H  61    1.4158     1.9464     2.6200     9.0716     3.8362     0.6201 
   H  62    3.4938     2.6200     4.6841     4.8762     0.6201     4.3603 
   H  63    2.6200     3.4938     1.4158     9.7093     5.3616     2.2901 
   H  64    1.9464     1.4158     3.6773     7.6650     2.2901     2.2322 
   H  65    2.2901     3.1360     2.2901    10.0806     5.1356     1.4158 
   H  66    3.1360     2.2901     4.7301     6.4068     1.4158     3.7195 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.7416     0.0000 
   C  33    3.2869     1.0000     0.0000 
   C  34    1.0000     4.6039     4.2426     0.0000 
   H  35    5.9095     7.1642     7.5856     5.3641     0.0000 
   H  36    5.1198     6.5607     6.9194     4.5673     0.7970     0.0000 
   H  37    6.7892     6.5607     7.2796     6.6102     2.6462     2.9532 
   H  38    7.0312     7.1642     7.8279     6.7412     2.1561     2.6463 
   H  39    4.4000     5.7988     6.1381     3.9201     1.5278     0.7847 
   H  40    4.0020     5.0342     5.4215     3.6901     2.1652     1.5279 
   H  41    5.5255     5.0342     5.7557     5.5034     3.0556     2.9499 
   H  42    6.2643     5.7988     6.5415     6.1807     2.9498     3.0557 
   H  43    3.9979     3.4240     4.0630     4.1800     3.8856     3.4209 
   H  44    4.6832     4.1528     4.8385     4.7565     3.4207     3.0946 
   H  45    3.3512     4.2225     4.5875     3.2059     3.0000     2.3439 
   H  46    2.5810     3.6997     3.9399     2.5506     3.7118     3.0001 
   H  47    7.2382     6.9316     7.6732     7.0579     2.9179     3.3035 
   H  48    7.9573     8.8397     9.3807     7.4306     2.0666     2.8633 
   H  49    8.8544     8.3130     9.1174     8.6753     4.1830     4.7247 
   H  50    9.4513     9.9599    10.5946     8.9811     3.6407     4.4282 
   H  51    9.8422     9.7304    10.4791     9.5228     4.4573     5.1644 
   H  52    7.5654     9.0557     9.4602     6.8936     1.8922     2.5524 
   H  53    7.8106     9.5774     9.9206     7.0649     2.4835     3.0169 
   H  54    1.1438     2.6200     2.2901     1.9916     5.8942     5.1438 
   H  55    2.6200     4.4114     4.5610     2.2901     3.3266     2.5559 
   H  56    3.9164     1.4158     2.2901     4.5610     5.9943     5.4668 
   H  57    1.4158     2.3304     1.9916     2.2901     6.0650     5.3270 
   H  58    7.7268     9.8215    10.0806     6.9066     2.9740     3.3287 
   H  59    7.1026     9.4527     9.6341     6.2370     3.0303     3.1731 
   H  60    6.4884     8.6491     8.8726     5.6785     2.1804     2.2974 
   H  61    2.2322     2.2901     1.4158     3.2321     7.4879     6.7491 
   H  62    2.2901     5.3616     5.2233     1.4158     4.1060     3.3218 
   H  63    4.3603     0.6201     1.4158     5.2233     7.5670     6.9983 
   H  64    0.6201     3.8362     3.2321     1.4158     6.5251     5.7340 
   H  65    3.7195     1.4158     0.6200     4.7015     8.2053     7.5372 
   H  66    1.4158     5.1356     4.7015     0.6200     5.7109     4.9201 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    3.0557     2.9499     0.0000 
   H  40    2.9498     3.0556     0.7971     0.0000 
   H  41    1.5279     2.1652     2.6463     2.1561     0.0000 
   H  42    0.7847     1.5278     2.9532     2.6462     0.7971     0.0000 
   H  43    3.2326     3.7661     2.7657     1.9785     1.7320     2.5291 
   H  44    2.4433     3.0114     2.5703     1.8727     0.9350     1.7320 
   H  45    3.4440     3.6944     1.5763     0.8348     2.3121     2.9752 
   H  46    4.2097     4.4883     2.2154     1.5763     2.9753     3.6918 
   H  47    0.4496     0.8335     3.4635     3.3916     1.9192     1.1337 
   H  48    2.8532     2.0564     3.5574     4.0703     4.0652     3.5493 
   H  49    2.0695     2.0801     5.0040     4.9996     3.4387     2.6457 
   H  50    3.4959     2.8037     5.0695     5.4828     4.9666     4.2793 
   H  51    3.2081     2.8125     5.6473     5.8545     4.7241     3.9387 
   H  52    3.8583     3.1133     3.3369     4.0410     4.7373     4.4167 
   H  53    4.6422     3.9059     3.7878     4.5434     5.4526     5.1765 
   H  54    6.3135     6.6728     4.3701     3.7989     4.9210     5.7009 
   H  55    4.3216     4.4646     1.8005     1.4091     3.2942     3.9224 
   H  56    5.1685     5.7979     4.7460     3.9524     3.6478     4.3992 
   H  57    6.3656     6.7565     4.5478     3.9436     4.9415     5.7294 
   H  58    5.3665     4.6671     4.0424     4.8333     6.0247     5.8361 
   H  59    5.6080     4.9793     3.7889     4.5841     6.0518     5.9781 
   H  60    4.7956     4.2060     2.9313     3.7283     5.1804     5.1295 
   H  61    7.6780     8.1150     5.9705     5.3614     6.2072     7.0035 
   H  62    5.7224     5.7194     2.7827     2.7890     4.8611     5.4273 
   H  63    6.7679     7.4124     6.2509     5.4712     5.2553     5.9918 
   H  64    7.3885     7.6439     5.0183     4.6201     6.0989     6.8480 
   H  65    7.8692     8.4298     6.7554     6.0411     6.3427     7.1239 
   H  66    7.1206     7.2083     4.3260     4.1783     6.0666     6.7239 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    1.4515     1.6888     0.0000 
   H  46    1.6889     2.2064     0.7971     0.0000 
   H  47    3.6435     2.8489     3.8936     4.6584     0.0000 
   H  48    5.4261     4.7700     4.8799     5.6466     2.8059     0.0000 
   H  49    5.1662     4.3708     5.5128     6.2736     1.6200     3.2400 
   H  50    6.5465     5.8087     6.2486     7.0386     3.2400     1.6200 
   H  51    6.4406     5.6495     6.5064     7.2993     2.8059     2.8059 
   H  52    5.7619     5.2444     4.8733     5.5521     3.9393     1.4310 
   H  53    6.3631     5.8985     5.3598     5.9837     4.7339     2.1763 
   H  54    3.2553     4.0149     3.0176     2.2280     6.7537     7.8670 
   H  55    2.3195     2.6744     0.9944     0.7723     4.7687     5.3515 
   H  56    2.1323     2.7987     3.2087     2.8966     5.5295     7.5481 
   H  57    3.2448     4.0218     3.1417     2.3673     6.8012     8.0135 
   H  58    6.7482     6.3671     5.6091     6.1514     5.5004     3.0531 
   H  59    6.5522     6.2676     5.2990     5.7539     5.8044     3.6314 
   H  60    5.6884     5.3918     4.4644     4.9596     5.0190     3.0965 
   H  61    4.4777     5.2733     4.5512     3.7861     8.1036     9.4292 
   H  62    3.9183     4.2915     2.6042     2.2579     6.1565     6.1609 
   H  63    3.7415     4.4183     4.6801     4.2145     7.1156     9.1649 
   H  64    4.5279     5.2382     3.9577     3.1790     7.8369     8.5752 
   H  65    4.6637     5.4322     5.2069     4.5534     8.2570     9.9981 
   H  66    4.7868     5.3442     3.7575     3.1389     7.5657     7.7720 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.8059     0.0000 
   H  51    1.6200     1.6200     0.0000 
   H  52    4.6333     2.8279     4.2079     0.0000 
   H  53    5.4076     3.4013     4.8807     0.7970     0.0000 
   H  54    8.3411     9.2656     9.4707     7.6815     8.0342     0.0000 
   H  55    6.3854     6.8316     7.2622     5.0814     5.4398     2.6017 
   H  56    6.8973     8.6007     8.3229     7.8803     8.4567     2.8060 
   H  57    8.3745     9.3858     9.5421     7.8730     8.2458     0.3012 
   H  58    6.2675     4.2836     5.7732     1.6343     0.8925     8.0753 
   H  59    6.7490     5.0045     6.4207     2.2128     1.6310     7.5441 
   H  60    6.0664     4.6042     5.8995     1.7880     1.5200     6.8413 
   H  61    9.6439    10.7817    10.8762     9.2932     9.6539     1.6200 
   H  62    7.7431     7.7466     8.4267     5.5239     5.6612     2.9501 
   H  63    8.4263    10.2160     9.8929     9.4582    10.0083     3.2401 
   H  64    9.4507    10.0713    10.4557     8.1657     8.3934     1.4230 
   H  65    9.6808    11.2028    11.0626    10.0792    10.5360     2.8059 
   H  66    9.1775     9.3483     9.9650     7.1374     7.2442     2.5162 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.6671     0.0000 
   H  57    2.8060     2.6017     0.0000 
   H  58    5.5303     8.7855     8.3089     0.0000 
   H  59    5.0761     8.5070     7.7936     0.8768     0.0000 
   H  60    4.3137     7.6667     7.0783     1.2400     0.8768     0.0000 
   H  61    4.2184     3.2401     1.4230     9.6897     9.1425     8.4538 
   H  62    1.6200     4.9470     3.2401     5.4909     4.8294     4.2630 
   H  63    4.9470     1.6200     2.9501    10.2891     9.9519     9.1347 
   H  64    3.2401     4.2184     1.6200     8.2827     7.6353     7.0476 
   H  65    5.1620     2.8059     2.5162    10.6873    10.2298     9.4755 
   H  66    2.8059     5.1620     2.8059     7.0114     6.2920     5.8055 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    4.4417     0.0000 
   H  63    2.8060     5.9581     0.0000 
   H  64    1.9898     2.8060     4.4417     0.0000 
   H  65    1.6200     5.7556     1.6200     3.5793     0.0000 
   H  66    3.5793     1.6200     5.7556     1.6200     5.1195     0.0000 




ATOMIC CHARGES
   O   1   -0.4642955912
   O   2   -0.2498473084
   N   3   -0.3021651604
   N   4   -0.1952879694
   C   5    0.0948697441
   C   6   -0.0202800436
   C   7   -0.0202800436
   C   8    0.0002024075
   C   9    0.0002024075
   C  10    0.0009375113
   C  11   -0.0305286666
   C  12    0.3177782476
   C  13   -0.0134552384
   C  14    0.1081534862
   C  15   -0.0575143690
   C  16   -0.0575143690
   C  17   -0.0231552264
   C  18   -0.0231552264
   C  19   -0.0614713580
   C  20   -0.0614713580
   C  21    0.0787261263
   C  22   -0.0617409998
   C  23    0.0896762237
   C  24   -0.0567510815
   C  25   -0.0567510815
   C  26   -0.0567510815
   C  27   -0.0567510815
   C  28   -0.0305880651
   C  29   -0.0614445385
   C  30   -0.0614445385
   C  31   -0.0614445385
   C  32   -0.0614445385
   C  33   -0.0617403021
   C  34   -0.0617403021
   H  35    0.0291326998
   H  36    0.0291326998
   H  37    0.0291326998
   H  38    0.0291326998
   H  39    0.0426881391
   H  40    0.0426881391
   H  41    0.0426881391
   H  42    0.0426881391
   H  43    0.0427155387
   H  44    0.0427155387
   H  45    0.0299206846
   H  46    0.0299206846
   H  47    0.0620589791
   H  48    0.0620589791
   H  49    0.0617667955
   H  50    0.0617667955
   H  51    0.0617583582
   H  52    0.0694459051
   H  53    0.0694459051
   H  54    0.0620860591
   H  55    0.0620860591
   H  56    0.0620860591
   H  57    0.0620860591
   H  58    0.0262269610
   H  59    0.0262269610
   H  60    0.0262269610
   H  61    0.0617671405
   H  62    0.0617671405
   H  63    0.0617671405
   H  64    0.0617671405
   H  65    0.0617583609
   H  66    0.0617583609


BOND ANGLES
  12    1   23   C2   O3   C3    119.998
   8    3    9   C3   N3   C3    119.999
   8    3   10   C3   N3   C3    120.001
   9    3   10   C3   N3   C3    120.001
   6    5    7   C3   C3   C3    119.999
   6    5   11   C3   C3  Car     69.999
   6    5   12   C3   C3   C2    150.001
   7    5   11   C3   C3  Car    170.002
   7    5   12   C3   C3   C2     90.000
  11    5   12  Car   C3   C2     80.002
   5    6    8   C3   C3   C3    120.001
   5    6   37   C3   C3   HC    159.993
   5    6   38   C3   C3   HC     80.004
   8    6   37   C3   C3   HC     80.006
   8    6   38   C3   C3   HC    159.996
  37    6   38   HC   C3   HC     79.990
   5    7    9   C3   C3   C3    120.001
   5    7   35   C3   C3   HC     79.995
   5    7   36   C3   C3   HC    159.993
   9    7   35   C3   C3   HC    160.004
   9    7   36   C3   C3   HC     80.006
  35    7   36   HC   C3   HC     79.998
   3    8    6   N3   C3   C3    120.001
   3    8   41   N3   C3   HC     80.004
   3    8   42   N3   C3   HC    160.002
   6    8   41   C3   C3   HC    159.996
   6    8   42   C3   C3   HC     79.997
  41    8   42   HC   C3   HC     79.999
   3    9    7   N3   C3   C3    120.001
   3    9   39   N3   C3   HC    160.002
   3    9   40   N3   C3   HC     79.995
   7    9   39   C3   C3   HC     79.997
   7    9   40   C3   C3   HC    160.004
  39    9   40   HC   C3   HC     80.007
   3   10   13   N3   C3   C3    120.001
   3   10   43   N3   C3   HC    159.996
   3   10   44   N3   C3   HC     79.997
  13   10   43   C3   C3   HC     80.004
  13   10   44   C3   C3   HC    160.002
  43   10   44   HC   C3   HC     79.999
   5   11   15   C3  Car  Car    120.003
   5   11   16   C3  Car  Car    119.995
  15   11   16  Car  Car  Car    120.002
   1   12    2   O3   C2   O2    100.003
   1   12    5   O3   C2   C3    120.001
   2   12    5   O2   C2   C3    139.996
  10   13   14   C3   C3   C3    120.001
  10   13   45   C3   C3   HC     79.995
  10   13   46   C3   C3   HC    160.002
  14   13   45   C3   C3   HC    160.004
  14   13   46   C3   C3   HC     79.997
  45   13   46   HC   C3   HC     80.007
  13   14   17   C3   C3  Car    179.974
  13   14   18   C3   C3  Car     90.000
  13   14   21   C3   C3   C1     90.000
  17   14   18  Car   C3  Car     90.000
  17   14   21  Car   C3   C1     90.000
  18   14   21  Car   C3   C1    179.974
  11   15   19  Car  Car  Car    119.999
  11   15   47  Car  Car   HC    119.993
  19   15   47  Car  Car   HC    120.008
  11   16   20  Car  Car  Car    119.995
  11   16   48  Car  Car   HC    120.007
  20   16   48  Car  Car   HC    119.997
  14   17   25   C3  Car  Car    120.001
  14   17   27   C3  Car  Car    120.001
  25   17   27  Car  Car  Car    119.999
  14   18   24   C3  Car  Car    120.001
  14   18   26   C3  Car  Car    120.001
  24   18   26  Car  Car  Car    119.999
  15   19   22  Car  Car  Car    120.005
  15   19   49  Car  Car   HC    119.993
  22   19   49  Car  Car   HC    120.002
  16   20   22  Car  Car  Car    120.003
  16   20   50  Car  Car   HC    119.995
  22   20   50  Car  Car   HC    120.002
   4   21   14   N1   C1   C3    179.974
  19   22   20  Car  Car  Car    119.996
  19   22   51  Car  Car   HC    120.003
  20   22   51  Car  Car   HC    120.000
   1   23   28   O3   C3   C3    119.998
   1   23   52   O3   C3   HC     79.998
   1   23   53   O3   C3   HC    159.998
  28   23   52   C3   C3   HC    160.004
  28   23   53   C3   C3   HC     80.004
  52   23   53   HC   C3   HC     80.000
  18   24   29  Car  Car  Car    120.001
  18   24   55  Car  Car   HC    120.002
  29   24   55  Car  Car   HC    119.997
  17   25   30  Car  Car  Car    120.001
  17   25   54  Car  Car   HC    120.002
  30   25   54  Car  Car   HC    119.997
  18   26   31  Car  Car  Car    120.001
  18   26   57  Car  Car   HC    120.002
  31   26   57  Car  Car   HC    119.997
  17   27   32  Car  Car  Car    120.001
  17   27   56  Car  Car   HC    120.002
  32   27   56  Car  Car   HC    119.997
  23   28   58   C3   C3   HC     90.000
  23   28   59   C3   C3   HC    179.974
  23   28   60   C3   C3   HC     90.000
  58   28   59   HC   C3   HC     90.000
  58   28   60   HC   C3   HC    179.974
  59   28   60   HC   C3   HC     90.000
  24   29   34  Car  Car  Car    120.001
  24   29   62  Car  Car   HC    119.997
  34   29   62  Car  Car   HC    120.002
  25   30   33  Car  Car  Car    120.001
  25   30   61  Car  Car   HC    119.997
  33   30   61  Car  Car   HC    120.002
  26   31   34  Car  Car  Car    120.001
  26   31   64  Car  Car   HC    119.997
  34   31   64  Car  Car   HC    120.002
  27   32   33  Car  Car  Car    120.001
  27   32   63  Car  Car   HC    119.997
  33   32   63  Car  Car   HC    120.002
  30   33   32  Car  Car  Car    119.999
  30   33   65  Car  Car   HC    120.001
  32   33   65  Car  Car   HC    120.001
  29   34   31  Car  Car  Car    119.999
  29   34   66  Car  Car   HC    120.001
  31   34   66  Car  Car   HC    120.001


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