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N-tert-Butoxycarbonyl-N'-benzyloxycarbonyl-L-ornithine
N-tert-Butoxycarbonyl-N'-benzyloxycarbonyl-L-ornithine ID: API-45822
CAS:2480-93-5
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)O	ChemMol.com
FORMULA: C18H26N2O6
MASS: 366.4088
EXACT MASS: 366.1790866
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    4.0000     1.7320     0.0000 
   O   4    1.7320     1.0000     2.6457     0.0000 
   O   5    7.8103     6.2450     4.5827     7.0000     0.0000 
   O   6    7.0000     6.0000     4.5826     6.5575     1.7320     0.0000 
   N   7    1.7321     2.0000     2.6458     1.7321     6.0828     5.2915 
   N   8    6.0828     4.5826     3.0000     5.2915     1.7321     1.7321 
   C   9    3.4641     2.6458     2.0000     3.0000     4.3589     3.6056 
   C  10    2.6458     1.7321     1.7321     2.0000     5.1962     4.5826 
   C  11    4.3589     3.0000     1.7321     3.6056     3.4641     3.0000 
   C  12    1.0000     3.0000     4.5826     2.0000     8.6603     7.9373 
   C  13    5.1962     4.0000     2.6458     4.5826     2.6458     2.0000 
   C  14    2.0000     3.6055     5.2915     2.6457     9.5394     8.8882 
   C  15    1.4142     3.8982     5.3785     2.9093     9.2011     8.3184 
   C  16    1.4142     2.1918     3.8823     1.2393     8.2061     7.6684 
   C  17    3.0000     1.0000     1.0000     1.7320     5.2916     5.0001 
   C  18    1.0000     1.7320     3.0000     1.0000     6.9283     6.2450 
   C  19    6.9283     5.5678     4.0001     6.2450     1.0000     1.0000 
   C  20    8.6603     7.2111     5.5678     7.9373     1.0000     2.0000 
   C  21    9.5394     7.9373     6.2450     8.7178     1.7320     3.0000 
   C  22    9.6437     7.8103     6.0828     8.6603     2.0000     3.6055 
   C  23   10.3923     8.8882     7.2111     9.6437     2.6457     3.6055 
   C  24   10.5830     8.6603     6.9283     9.5394     3.0000     4.5826 
   C  25   11.2694     9.6437     7.9373    10.4403     3.4641     4.5826 
   C  26   11.3578     9.5394     7.8103    10.3923     3.6055     5.0000 
   H  27    3.1022     2.8114     2.5069     2.9562     4.8281     3.8981 
   H  28    3.8918     3.2657     2.5069     3.5889     4.0506     3.1102 
   H  29    2.0791     1.0829     1.9294     1.1501     5.9475     5.4196 
   H  30    4.8281     3.1671     1.6278     3.8981     3.1022     2.9562 
   H  31    4.0507     2.4267     1.1266     3.1103     3.8917     3.5889 
   H  32    4.8211     3.9400     2.8114     4.3998     3.1512     2.1943 
   H  33    5.6149     4.5875     3.2657     5.1245     2.4059     1.4332 
   H  34    1.8397     2.6200     3.1408     2.2901     6.1648     5.2100 
   H  35    1.0697     1.8244     3.4258     0.8248     7.6436     7.0632 
   H  36    1.9038     1.7907     3.5214     1.0062     7.9747     7.5635 
   H  37    1.9037     2.6549     4.3791     1.7777     8.7764     8.2758 
   H  38    1.9037     4.1762     5.7474     3.1762     9.7131     8.8815 
   H  39    1.9038     4.4769     5.9033     3.4981     9.5737     8.6048 
   H  40    1.0698     3.7041     5.0589     2.7584     8.7031     7.7640 
   H  41    2.0938     3.1878     4.9080     2.2883     9.2744     8.7271 
   H  42    2.6199     4.0601     5.7744     3.1407    10.0958     9.4828 
   H  43    2.0938     4.0750     5.7166     3.0874     9.8363     9.0888 
   H  44    6.1648     4.4187     2.7431     5.2100     1.8397     2.2901 
   H  45    3.1407     0.6200     1.8396     1.4158     6.4222     6.3328 
   H  46    8.2754     6.9830     5.3984     7.6549     1.0812     1.4332 
   H  47    9.0713     7.7335     6.1178     8.4275     1.5968     2.1944 
   H  48    9.1698     7.2598     5.5285     8.1292     1.7733     3.4849 
   H  49   10.4108     9.0479     7.4071     9.7593     2.8291     3.4849 
   H  50   10.7175     8.6824     6.9559     9.5919     3.3533     5.0104 
   H  51   11.7968    10.2247     8.5255    11.0075     4.0130     5.0104 
   H  52   11.9334    10.0650     8.3334    10.9337     4.2100     5.6200 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    4.3589     0.0000 
   C   9    1.7320     2.6457     0.0000 
   C  10    1.0000     3.4641     1.0000     0.0000 
   C  11    2.6457     1.7320     1.0000     1.7320     0.0000 
   C  12    2.6458     6.9282     4.3589     3.4641     5.1962     0.0000 
   C  13    3.4641     1.0000     1.7320     2.6457     1.0000     6.0828 
   C  14    3.6056     7.8102     5.2915     4.3589     6.0828     1.0000 
   C  15    3.1196     7.4785     4.8440     4.0576     5.7616     1.0000 
   C  16    2.5036     6.4863     4.0665     3.0881     4.7754     1.0000 
   C  17    1.7321     3.6056     1.7321     1.0001     2.0000     3.6055 
   C  18    1.0001     5.1962     2.6458     1.7321     3.4641     1.7320 
   C  19    5.1962     1.0001     3.4641     4.3589     2.6458     7.8103 
   C  20    6.9282     2.6458     5.1962     6.0828     4.3589     9.5394 
   C  21    7.8102     3.4641     6.0828     6.9282     5.1962    10.3923 
   C  22    7.9373     3.6056     6.2450     7.0000     5.2915    10.4403 
   C  23    8.6602     4.3589     6.9282     7.8102     6.0828    11.2694 
   C  24    8.8882     4.5826     7.2111     7.9373     6.2450    11.3578 
   C  25    9.5394     5.1962     7.8102     8.6602     6.9282    12.1244 
   C  26    9.6437     5.2915     7.9373     8.7178     7.0000    12.1655 
   H  27    1.4156     3.1512     0.6200     1.0813     1.5967     4.0507 
   H  28    2.1829     2.4059     0.6200     1.5968     1.0812     4.8282 
   H  29    0.9341     4.2216     1.8500     0.8500     2.5045     2.7609 
   H  30    3.1512     1.4156     1.5967     2.1828     0.6200     5.6148 
   H  31    2.4060     2.1828     1.0813     1.4156     0.6200     4.8211 
   H  32    3.1022     1.5967     1.4156     2.4059     1.0813     5.7470 
   H  33    3.8917     1.0812     2.1829     3.1512     1.5968     6.5339 
   H  34    0.6200     4.4726     1.8397     1.4158     2.8292     2.8292 
   H  35    1.8848     5.9174     3.4584     2.4900     4.1962     1.1766 
   H  36    2.6113     6.2770     4.0016     3.0021     4.6051     1.6200 
   H  37    3.1229     7.0637     4.6776     3.6933     5.3636     1.1766 
   H  38    3.6354     7.9845     5.3673     4.5352     6.2578     1.1766 
   H  39    3.5257     7.8644     5.2189     4.4985     6.1679     1.6200 
   H  40    2.6488     6.9908     4.3461     3.6233     5.2915     1.1766 
   H  41    3.5086     7.5557     5.1221     4.1517     5.8448     1.1766 
   H  42    4.2100     8.3704     5.8808     4.9340     6.6486     1.6199 
   H  43    3.8024     8.1043     5.5256     4.6403     6.3723     1.1766 
   H  44    4.4726     0.6200     2.8292     3.5191     1.8397     6.9559 
   H  45    2.6200     4.8212     3.1408     2.2901     3.3533     3.3533 
   H  46    6.5469     2.4059     4.8211     5.7469     4.0507     9.1797 
   H  47    7.3422     3.1513     5.6149     6.5339     4.8282     9.9726 
   H  48    7.4796     3.2069     5.8142     6.5241     4.8399     9.9421 
   H  49    8.6824     4.4726     6.9559     7.8742     6.1647    11.3139 
   H  50    9.0479     4.8212     7.4070     8.0774     6.4222    11.4562 
   H  51   10.0650     5.7415     8.3333     9.2024     7.4716    12.6651 
   H  52   10.2247     5.8809     8.5255     9.2900     7.5792    12.7289 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.0000     0.0000 
   C  15    6.5724     1.4142     0.0000 
   C  16    5.7275     1.4142     2.0000     0.0000 
   C  17    3.0000     4.3589     4.3813     2.9671     0.0000 
   C  18    4.3589     2.6457     2.3941     1.5060     2.0000     0.0000 
   C  19    1.7321     8.7178     8.3023     7.4211     4.5827     6.0828 
   C  20    3.4641    10.4403    10.0330     9.1291     6.2450     7.8103 
   C  21    4.3589    11.2694    10.9267     9.9302     7.0000     8.6603 
   C  22    4.5826    11.2694    11.0510     9.8933     6.9283     8.7178 
   C  23    5.1962    12.1655    11.7640    10.8447     7.9373     9.5394 
   C  24    5.5678    12.1655    11.9940    10.7770     7.8103     9.6437 
   C  25    6.0828    13.0000    12.6540    11.6566     8.7178    10.3923 
   C  26    6.2450    13.0000    12.7615    11.6252     8.6603    10.4403 
   H  27    2.1828     5.0193     4.4330     3.8943     2.0296     2.4060 
   H  28    1.4155     5.7859     5.2298     4.6121     2.3452     3.1513 
   H  29    3.4601     3.5948     3.4766     2.2713     0.9341     1.0828 
   H  30    1.0813     6.4607     6.2404     5.1097     2.1943     3.8917 
   H  31    1.5967     5.6637     5.4647     4.3155     1.4332     3.1022 
   H  32    0.6200     6.6942     6.1646     5.4821     2.9562     4.0507 
   H  33    0.6200     7.4737     6.9616     6.2386     3.5889     4.8282 
   H  34    3.5191     3.8242     3.1085     2.8890     2.2901     1.4158 
   H  35    5.1350     1.9038     2.0938     0.6201     2.4674     0.8901 
   H  36    5.5863     1.9038     2.6200     0.6201     2.6845     1.6788 
   H  37    6.3252     1.0697     2.0938     0.6200     3.5054     2.1242 
   H  38    7.0993     1.0698     0.6200     2.0939     4.7624     2.8242 
   H  39    6.9313     1.9038     0.6201     2.6200     4.9033     2.9035 
   H  40    6.0630     1.9038     0.6201     2.0939     4.0596     2.0631 
   H  41    6.7943     0.6201     1.9038     1.0697     4.0202     2.5120 
   H  42    7.5792     0.6200     1.9037     1.9037     4.8707     3.2379 
   H  43    7.2530     0.6200     1.0697     1.9037     4.7545     2.9083 
   H  44    1.4158     7.7952     7.5754     6.4329     3.4849     5.2330 
   H  45    4.3433     3.8242     4.3028     2.4443     1.4157     2.2900 
   H  46    3.1022    10.1020     9.6284     8.8220     5.9981     7.4597 
   H  47    3.8918    10.8912    10.4254     9.6030     6.7559     8.2506 
   H  48    4.2029    10.7519    10.5815     9.3659     6.3988     8.2283 
   H  49    5.2330    12.2321    11.7610    10.9401     8.0774     9.5919 
   H  50    5.8193    12.2321    12.1315    10.8312     7.8743     9.7593 
   H  51    6.6018    13.5515    13.1730    12.2180     9.2900    10.9336 
   H  52    6.8428    13.5516    13.3400    12.1694     9.2024    11.0075 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    2.6457     1.0000     0.0000 
   C  22    3.0000     1.7320     1.0000     0.0000 
   C  23    3.4641     1.7320     1.0000     1.7320     0.0000 
   C  24    4.0000     2.6457     1.7320     1.0000     2.0000     0.0000 
   C  25    4.3589     2.6457     1.7320     2.0000     1.0000     1.7320 
   C  26    4.5826     3.0000     2.0000     1.7320     1.7320     1.0000 
   H  27    3.8917     5.6148     6.5338     6.7558     7.3421     7.7334 
   H  28    3.1021     4.8210     5.7469     5.9981     6.5469     6.9829 
   H  29    5.1500     6.8609     7.6761     7.6859     8.5803     8.5978 
   H  30    2.4060     4.0507     4.8211     4.8263     5.7470     5.7557 
   H  31    3.1512     4.8281     5.6148     5.6192     6.5338     6.5415 
   H  32    2.1829     3.8917     4.8281     5.1245     5.6148     6.1177 
   H  33    1.4155     3.1021     4.0506     4.3997     4.8210     5.3983 
   H  34    5.2330     6.9559     7.8743     8.0774     8.6824     9.0479 
   H  35    6.8393     8.5548     9.3719     9.3659    10.2758    10.2649 
   H  36    7.2389     8.9216     9.6845     9.5908    10.6202    10.4488 
   H  37    8.0086     9.7090    10.4954    10.4308    11.4189    11.3000 
   H  38    8.8313    10.5633    11.4427    11.5347    12.2954    12.4660 
   H  39    8.6515    10.3757    11.2899    11.4572    12.1021    12.4126 
   H  40    7.7867     9.5134    10.4219    10.5815    11.2417    11.5360 
   H  41    8.4905    10.1987    10.9973    10.9484    11.9139    11.8234 
   H  42    9.2900    11.0075    11.8230    11.7968    12.7289    12.6801 
   H  43    8.9822    10.7123    11.5684    11.6147    12.4429    12.5290 
   H  44    1.4158     2.8292     3.5192     3.4849     4.4726     4.4187 
   H  45    5.8193     7.4071     8.0774     7.8743     9.0479     8.6824 
   H  46    1.4155     0.6200     1.5967     2.3451     2.1829     3.2657 
   H  47    2.1829     0.6200     1.0812     2.0295     1.4155     2.8113 
   H  48    2.7431     1.8397     1.4158     0.6201     2.2901     1.4158 
   H  49    3.5191     1.8396     1.4157     2.2900     0.6200     2.6199 
   H  50    4.3433     3.1408     2.2901     1.4158     2.6200     0.6201 
   H  51    4.8707     3.1407     2.2900     2.6199     1.4158     2.2900 
   H  52    5.1927     3.6200     2.6200     2.2901     2.2901     1.4158 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   H  27    8.2505     8.4274     0.0000 
   H  28    7.4596     7.6548     0.7971     0.0000 
   H  29    9.4060     9.4139     1.8462     2.4418     0.0000 
   H  30    6.5470     6.5508     2.2064     1.6888     2.8671     0.0000 
   H  31    7.3421     7.3455     1.6889     1.4516     2.0703     0.7970 
   H  32    6.5338     6.7558     1.7320     0.9350     3.2524     1.4516 
   H  33    5.7469     5.9981     2.5291     1.7320     3.9866     1.6889 
   H  34    9.5919     9.7593     1.3414     2.1356     1.5504     3.3946 
   H  35   11.1014    11.0963     3.2746     3.9966     1.6961     4.5584 
   H  36   11.4010    11.3215     3.9242     4.5837     2.1530     4.8738 
   H  37   12.2180    12.1626     4.5140     5.2286     2.8651     5.6751 
   H  38   13.1730    13.2529     4.9862     5.7808     3.8906     6.7112 
   H  39   13.0103    13.1557     4.7610     5.5553     3.9823     6.6743 
   H  40   12.1445    12.2817     3.8998     4.6960     3.1313     5.7977 
   H  41   12.7227    12.6804     4.9180     5.6547     3.3405     6.1762 
   H  42   13.5515    13.5286     5.6253     6.3862     4.1488     7.0056 
   H  43   13.3004    13.3407     5.1931     5.9787     3.9312     6.7900 
   H  44    5.2330     5.2100     3.3946     2.7169     4.2047     1.3414 
   H  45    9.7593     9.5919     3.3700     3.7574     1.7000     3.4184 
   H  46    3.1512     3.5889     5.1961     4.3990     6.5511     3.8190 
   H  47    2.4059     2.9561     5.9932     5.1962     7.3318     4.5665 
   H  48    2.6200     2.2901     6.3492     5.6128     7.1821     4.3418 
   H  49    1.4158     2.2900     7.3281     6.5312     8.6691     5.8840 
   H  50    2.2901     1.4158     7.9536     7.2260     8.6971     5.8977 
   H  51    0.6200     1.4157     8.7549     7.9604     9.9604     7.1101 
   H  52    1.4158     0.6200     9.0238     8.2551     9.9726     7.1158 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6889     0.0000 
   H  33    2.2064     0.7971     0.0000 
   H  34    2.7170     3.0690     3.8654     0.0000 
   H  35    3.7616     4.8734     5.6357     2.2904     0.0000 
   H  36    4.0942     5.4049     6.1307     3.0923     0.8769     0.0000 
   H  37    4.8852     6.0929     6.8444     3.4950     1.2400     0.8769 
   H  38    5.9250     6.7137     7.5093     3.6785     2.3532     2.6924 
   H  39    5.9138     6.4878     7.2834     3.4198     2.6924     3.2401 
   H  40    5.0389     5.6303     6.4269     2.5617     2.0000     2.6924 
   H  41    5.3831     6.5370     7.2994     3.8211     1.6639     1.4142 
   H  42    6.2097     7.2886     8.0637     4.4422     2.4531     2.2910 
   H  43    5.9956     6.9037     7.6941     3.9264     2.2910     2.4531 
   H  44    2.1355     2.0354     1.6620     4.6667     5.8916     6.1681 
   H  45    2.7467     4.3562     4.9496     3.2400     2.2098     1.9265 
   H  46    4.5664     3.4641     2.6670     6.5313     8.2344     8.6510 
   H  47    5.3283     4.2612     3.4641     7.3282     9.0188     9.4199 
   H  48    5.1262     4.7740     4.0920     7.6533     8.8506     9.0458 
   H  49    6.6546     5.5965     4.7998     8.6602    10.3579    10.7486 
   H  50    6.6668     6.3937     5.7092     9.2465    10.3404    10.4729 
   H  51    7.9027     7.0291     6.2361    10.0957    11.6565    11.9744 
   H  52    7.9078     7.3612     6.6082    10.3525    11.6488    11.8516 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.0000     0.0000 
   H  39    2.6923     0.8768     0.0000 
   H  40    2.3532     1.2400     0.8769     0.0000 
   H  41    0.5373     1.6640     2.4531     2.2911     0.0000 
   H  42    1.4142     1.4142     2.2910     2.4531     0.8769     0.0000 
   H  43    1.6639     0.5374     1.4142     1.6640     1.2400     0.8768 
   H  44    6.9873     8.0515     7.9983     7.1214     7.4958     8.3333 
   H  45    2.7990     4.5138     4.9017     4.1741     3.3348     4.2100 
   H  46    9.4137    10.1733     9.9470     9.0930     9.8905    10.6809 
   H  47   10.1914    10.9698    10.7434     9.8899    10.6722    11.4676 
   H  48    9.8932    11.0510    11.0051    10.1282    10.4149    11.2694 
   H  49   11.5263    12.3081    12.0717    11.2215    12.0096    12.8075 
   H  50   11.3347    12.5831    12.5721    11.6954    11.8638    12.7289 
   H  51   12.7849    13.7004    13.5156    12.6540    13.2857    14.1087 
   H  52   12.6990    13.8247    13.7418    12.8668    13.2201    14.0731 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    8.1308     0.0000 
   H  45    4.3469     4.5826     0.0000 
   H  46   10.3463     2.7169     7.2260     0.0000 
   H  47   11.1404     3.3947     7.9536     0.7971     0.0000 
   H  48   11.1133     3.0074     7.3023     2.3980     2.2860     0.0000 
   H  49   12.4814     4.6666     9.2465     2.1355     1.3413     2.8059 
   H  50   12.6200     4.5826     8.6602     3.7574     3.3700     1.6200 
   H  51   13.8400     5.8080    10.3524     3.5955     2.8161     3.2400 
   H  52   13.9027     5.7745    10.0958     4.2079     3.5650     2.8059 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    3.2400     0.0000 
   H  51    1.6200     2.8059     0.0000 
   H  52    2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   O   1   -0.4446593642
   O   2   -0.4793262849
   O   3   -0.2489128450
   O   4   -0.2264479241
   O   5   -0.4456351596
   O   6   -0.2264761522
   N   7   -0.2679025290
   N   8   -0.2811138175
   C   9   -0.0225903836
   C  10    0.1231077928
   C  11   -0.0350882671
   C  12    0.1067838305
   C  13    0.0147886695
   C  14   -0.0253133903
   C  15   -0.0253133903
   C  16   -0.0253133903
   C  17    0.3253555104
   C  18    0.4014196725
   C  19    0.4005844156
   C  20    0.1191101860
   C  21   -0.0102519686
   C  22   -0.0553572466
   C  23   -0.0553572466
   C  24   -0.0613951753
   C  25   -0.0613951753
   C  26   -0.0617390150
   H  27    0.0288909766
   H  28    0.0288909766
   H  29    0.0615192645
   H  30    0.0280990589
   H  31    0.0280990589
   H  32    0.0462924013
   H  33    0.0462924013
   H  34    0.1528459594
   H  35    0.0267782874
   H  36    0.0267782874
   H  37    0.0267782874
   H  38    0.0267782874
   H  39    0.0267782874
   H  40    0.0267782874
   H  41    0.0267782874
   H  42    0.0267782874
   H  43    0.0267782874
   H  44    0.1519932529
   H  45    0.2951129843
   H  46    0.0749159985
   H  47    0.0749159985
   H  48    0.0621359049
   H  49    0.0621359049
   H  50    0.0617677771
   H  51    0.0617677771
   H  52    0.0617583660


BOND ANGLES
  12    1   18   C3   O3   C2    120.001
  17    2   45   C2   O3   HO    119.998
  19    5   20   C2   O3   C3    120.001
  10    7   18   C3  Nam   C2    119.998
  10    7   34   C3  Nam   HC    120.002
  18    7   34   C2  Nam   HC    120.000
  13    8   19   C3  Nam   C2    119.998
  13    8   44   C3  Nam   HC    120.002
  19    8   44   C2  Nam   HC    120.000
  10    9   11   C3   C3   C3    120.001
  10    9   27   C3   C3   HC     80.004
  10    9   28   C3   C3   HC    160.002
  11    9   27   C3   C3   HC    159.996
  11    9   28   C3   C3   HC     79.997
  27    9   28   HC   C3   HC     79.999
   7   10    9  Nam   C3   C3    120.001
   7   10   17  Nam   C3   C2    119.998
   7   10   29  Nam   C3   HC     59.999
   9   10   17   C3   C3   C2    120.001
   9   10   29   C3   C3   HC    179.974
  17   10   29   C2   C3   HC     59.999
   9   11   13   C3   C3   C3    120.001
   9   11   30   C3   C3   HC    159.996
   9   11   31   C3   C3   HC     80.006
  13   11   30   C3   C3   HC     80.004
  13   11   31   C3   C3   HC    159.993
  30   11   31   HC   C3   HC     79.990
   1   12   14   O3   C3   C3    179.974
   1   12   15   O3   C3   C3     90.000
   1   12   16   O3   C3   C3     90.000
  14   12   15   C3   C3   C3     90.000
  14   12   16   C3   C3   C3     90.000
  15   12   16   C3   C3   C3    179.974
   8   13   11  Nam   C3   C3    120.001
   8   13   32  Nam   C3   HC    159.996
   8   13   33  Nam   C3   HC     79.997
  11   13   32   C3   C3   HC     80.004
  11   13   33   C3   C3   HC    160.002
  32   13   33   HC   C3   HC     79.999
  12   14   41   C3   C3   HC     89.996
  12   14   42   C3   C3   HC    179.974
  12   14   43   C3   C3   HC     89.999
  41   14   42   HC   C3   HC     90.005
  41   14   43   HC   C3   HC    179.974
  42   14   43   HC   C3   HC     90.000
  12   15   38   C3   C3   HC     90.001
  12   15   39   C3   C3   HC    179.974
  12   15   40   C3   C3   HC     90.004
  38   15   39   HC   C3   HC     89.995
  38   15   40   HC   C3   HC    179.974
  39   15   40   HC   C3   HC     90.000
  12   16   35   C3   C3   HC     89.996
  12   16   36   C3   C3   HC    179.974
  12   16   37   C3   C3   HC     89.999
  35   16   36   HC   C3   HC     90.000
  35   16   37   HC   C3   HC    179.974
  36   16   37   HC   C3   HC     90.005
   2   17    3   O3   C2   O2    120.001
   2   17   10   O3   C2   C3    120.001
   3   17   10   O2   C2   C3    119.998
   1   18    4   O3   C2   O2    120.001
   1   18    7   O3   C2  Nam    119.998
   4   18    7   O2   C2  Nam    120.001
   5   19    6   O3   C2   O2    120.001
   5   19    8   O3   C2  Nam    119.998
   6   19    8   O2   C2  Nam    120.001
   5   20   21   O3   C3  Car    120.001
   5   20   46   O3   C3   HC     79.995
   5   20   47   O3   C3   HC    160.002
  21   20   46  Car   C3   HC    160.004
  21   20   47  Car   C3   HC     79.997
  46   20   47   HC   C3   HC     80.007
  20   21   22   C3  Car  Car    120.001
  20   21   23   C3  Car  Car    120.001
  22   21   23  Car  Car  Car    119.999
  21   22   24  Car  Car  Car    120.001
  21   22   48  Car  Car   HC    120.002
  24   22   48  Car  Car   HC    119.997
  21   23   25  Car  Car  Car    120.001
  21   23   49  Car  Car   HC    119.998
  25   23   49  Car  Car   HC    120.002
  22   24   26  Car  Car  Car    120.001
  22   24   50  Car  Car   HC    119.997
  26   24   50  Car  Car   HC    120.002
  23   25   26  Car  Car  Car    120.001
  23   25   51  Car  Car   HC    120.002
  26   25   51  Car  Car   HC    119.998
  24   26   25  Car  Car  Car    119.999
  24   26   52  Car  Car   HC    120.001
  25   26   52  Car  Car   HC    120.001


TORSION ANGLES
  18    1   12   14    179.974
  18    1   12   15    179.974
  18    1   12   16      0.026
  12    1   18    4      0.026
  12    1   18    7    179.974
  45    2   17    3      0.026
  45    2   17   10    179.974
  20    5   19    6      0.026
  20    5   19    8    179.974
  19    5   20   21    179.974
  19    5   20   46      0.026
  19    5   20   47      0.026
  18    7   10    9    179.974
  18    7   10   17      0.026
  18    7   10   29      0.026
  34    7   10    9      0.026
  34    7   10   17    179.974
  34    7   10   29    179.974
  10    7   18    1    179.974
  10    7   18    4      0.026
  34    7   18    1      0.026
  34    7   18    4    179.974
  19    8   13   11    179.974
  19    8   13   32      0.026
  19    8   13   33      0.026
  44    8   13   11      0.026
  44    8   13   32    179.974
  44    8   13   33    179.974
  13    8   19    5    179.974
  13    8   19    6      0.026
  44    8   19    5      0.026
  44    8   19    6    179.974
  11    9   10    7    179.974
  11    9   10   17      0.026
  11    9   10   29      0.026
  27    9   10    7      0.026
  27    9   10   17    179.974
  27    9   10   29    179.974
  28    9   10    7      0.026
  28    9   10   17    179.974
  28    9   10   29    179.974
  10    9   11   13    179.974
  10    9   11   30      0.026
  10    9   11   31      0.026
  27    9   11   13      0.026
  27    9   11   30    179.974
  27    9   11   31    179.974
  28    9   11   13      0.026
  28    9   11   30    179.974
  28    9   11   31    179.974
   7   10   17    2      0.026
   7   10   17    3    179.974
   9   10   17    2    179.974
   9   10   17    3      0.026
  29   10   17    2      0.026
  29   10   17    3    179.974
   9   11   13    8    179.974
   9   11   13   32      0.026
   9   11   13   33      0.026
  30   11   13    8      0.026
  30   11   13   32    179.974
  30   11   13   33    179.974
  31   11   13    8      0.026
  31   11   13   32    179.974
  31   11   13   33    179.974
   1   12   14   41    179.974
   1   12   14   42      0.026
   1   12   14   43      0.026
  15   12   14   41    179.974
  15   12   14   42      0.026
  15   12   14   43      0.026
  16   12   14   41      0.026
  16   12   14   42    179.974
  16   12   14   43    179.974
   1   12   15   38    179.974
   1   12   15   39    179.974
   1   12   15   40      0.026
  14   12   15   38      0.026
  14   12   15   39      0.026
  14   12   15   40    179.974
  16   12   15   38    179.974
  16   12   15   39    179.974
  16   12   15   40      0.026
   1   12   16   35      0.026
   1   12   16   36      0.026
   1   12   16   37    179.974
  14   12   16   35    179.974
  14   12   16   36    179.974
  14   12   16   37      0.026
  15   12   16   35      0.026
  15   12   16   36      0.026
  15   12   16   37    179.974
   5   20   21   22      0.026
   5   20   21   23    179.974
  46   20   21   22    179.974
  46   20   21   23      0.026
  47   20   21   22    179.974
  47   20   21   23      0.026
  20   21   22   24    179.974
  20   21   22   48      0.026
  23   21   22   24      0.026
  23   21   22   48    179.974
  20   21   23   25    179.974
  20   21   23   49      0.026
  22   21   23   25      0.026
  22   21   23   49    179.974
  21   22   24   26      0.026
  21   22   24   50    179.974
  48   22   24   26    179.974
  48   22   24   50      0.026
  21   23   25   26      0.026
  21   23   25   51    179.974
  49   23   25   26    179.974
  49   23   25   51      0.026
  22   24   26   25      0.026
  22   24   26   52    179.974
  50   24   26   25    179.974
  50   24   26   52      0.026
  23   25   26   24      0.026
  23   25   26   52    179.974
  51   25   26   24    179.974
  51   25   26   52      0.026


CHIRAL ATOMS
  51   25   26   52      0.026