Sign In Join Free

Products Information

Boc-L-4-benzoylphenylalanine
Boc-L-4-benzoylphenylalanine ID: API-28783
CAS:104504-43-0
Supplier:APIchem

Get a quote


SMILES:O(C(C)(C)C)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)O	ChemMol.com
FORMULA: C21H23NO5
MASS: 369.4110
EXACT MASS: 369.1576228
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    1.7320     1.0000     0.0000 
   O   4    4.0000     1.7320     2.6457     0.0000 
   O   5    7.5498     5.2915     6.2450     3.6056     0.0000 
   N   6    1.7321     2.0000     1.7321     2.6458     6.0000     0.0000 
   C   7    1.0000     3.0000     2.0000     4.5826     8.1854     2.6458 
   C   8    2.6458     1.7321     2.0000     1.7321     5.0000     1.0000 
   C   9    3.4641     2.6458     3.0000     2.0000     4.5826     1.7320 
   C  10    4.3589     3.0000     3.6056     1.7321     3.6055     2.6457 
   C  11    2.0000     3.6055     2.6457     5.2915     8.8882     3.6056 
   C  12    1.4142     3.8982     2.9093     5.3785     8.9512     3.1196 
   C  13    1.4142     2.1918     1.2393     3.8823     7.4750     2.5036 
   C  14    1.0000     1.7320     1.0000     3.0000     6.5574     1.0001 
   C  15    4.5826     2.6458     3.4641     1.0001     3.0000     3.0000 
   C  16    5.1962     4.0000     4.5826     2.6458     3.4641     3.4641 
   C  17    3.0000     1.0000     1.7320     1.0000     4.5826     1.7321 
   C  18    6.2450     4.3589     5.1962     2.6458     1.7320     4.5826 
   C  19    5.5678     3.4641     4.3589     1.7321     2.0000     4.0000 
   C  20    6.0828     4.5826     5.2915     3.0000     2.6457     4.3589 
   C  21    7.2111     5.1962     6.0828     3.4641     1.0000     5.5678 
   C  22    7.9373     6.0828     6.9282     4.3589     1.7320     6.2450 
   C  23    7.8103     6.2450     7.0000     4.5827     2.6458     6.0828 
   C  24    8.8882     6.9282     7.8102     5.1962     2.0000     7.2111 
   C  25    8.6603     7.2111     7.9373     5.5678     3.4641     6.9282 
   C  26    9.6437     7.8103     8.6603     6.0828     3.0000     7.9373 
   C  27    9.5394     7.9373     8.7178     6.2450     3.6055     7.8102 
   H  28    2.6009     2.2901     2.3716     2.2901     5.3371     0.8743 
   H  29    3.1022     2.8114     2.9562     2.5069     5.1957     1.4156 
   H  30    3.8918     3.2657     3.5889     2.5069     4.6339     2.1829 
   H  31    1.8397     2.6200     2.2901     3.1408     6.3328     0.6200 
   H  32    1.0697     1.8244     0.8248     3.4258     7.0314     1.8848 
   H  33    1.9038     1.7907     1.0062     3.5214     7.0698     2.6113 
   H  34    1.9037     2.6549     1.7777     4.3791     7.9423     3.1229 
   H  35    1.9037     4.1762     3.1762     5.7474     9.3450     3.6354 
   H  36    1.9038     4.4769     3.4981     5.9033     9.4481     3.5257 
   H  37    1.0698     3.7041     2.7584     5.0589     8.5842     2.6488 
   H  38    2.0938     3.1878     2.2883     4.9080     8.4774     3.5086 
   H  39    2.6199     4.0601     3.1407     5.7744     9.3512     4.2100 
   H  40    2.0938     4.0750     3.0874     5.7166     9.3221     3.8024 
   H  41    4.2029     2.0699     2.9435     0.3800     3.3533     2.7431 
   H  42    5.2331     4.3434     4.8213     3.1409     4.0130     3.5192 
   H  43    5.8193     3.5191     4.4726     1.8397     1.7733     4.3433 
   H  44    6.6019     5.1928     5.8809     3.6201     2.8292     4.8708 
   H  45    3.1407     0.6200     1.4158     1.8396     5.2100     2.6200 
   H  46    7.2598     5.8142     6.5242     4.2030     2.8292     5.5285 
   H  47    9.0479     6.9559     7.8743     5.2330     1.7732     7.4070 
   H  48    8.6824     7.4071     8.0774     5.8193     4.0130     6.9559 
   H  49   10.2247     8.3334     9.2024     6.6019     3.3533     8.5255 
   H  50   10.0650     8.5255     9.2900     6.8429     4.2100     8.3333 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    4.3589     1.0000     0.0000 
   C  10    5.1962     1.7320     1.0000     0.0000 
   C  11    1.0000     4.3589     5.2915     6.0828     0.0000 
   C  12    1.0000     4.0576     4.8440     5.7616     1.4142     0.0000 
   C  13    1.0000     3.0881     4.0665     4.7754     1.4142     2.0000 
   C  14    1.7320     1.7321     2.6458     3.4641     2.6457     2.3941 
   C  15    5.2915     2.0000     1.7320     1.0000     6.0828     5.9940 
   C  16    6.0828     2.6457     1.7320     1.0000     7.0000     6.5724 
   C  17    3.6055     1.0001     1.7321     2.0000     4.3589     4.3813 
   C  18    7.0000     3.6055     3.0000     2.0000     7.8102     7.6590 
   C  19    6.2450     3.0000     2.6457     1.7320     7.0000     6.9757 
   C  20    6.9282     3.4641     2.6457     1.7320     7.8102     7.4785 
   C  21    7.9373     4.5826     4.0000     3.0000     8.7178     8.6251 
   C  22    8.7178     5.2915     4.5826     3.6055     9.5394     9.3484 
   C  23    8.6603     5.1962     4.3589     3.4641     9.5394     9.2011 
   C  24    9.6437     6.2450     5.5678     4.5826    10.4403    10.3016 
   C  25    9.5394     6.0828     5.1962     4.3589    10.4403    10.0330 
   C  26   10.4403     7.0000     6.2450     5.2915    11.2694    11.0510 
   C  27   10.3923     6.9282     6.0828     5.1962    11.2694    10.9267 
   H  28    3.5192     0.6200     0.8743     1.8397     4.4726     3.9717 
   H  29    4.0507     1.0813     0.6200     1.5967     5.0193     4.4330 
   H  30    4.8282     1.5968     0.6200     1.0812     5.7859     5.2298 
   H  31    2.8292     1.4158     1.8397     2.8292     3.8242     3.1085 
   H  32    1.1766     2.4900     3.4584     4.1962     1.9038     2.0938 
   H  33    1.6200     3.0021     4.0016     4.6051     1.9038     2.6200 
   H  34    1.1766     3.6933     4.6776     5.3636     1.0697     2.0938 
   H  35    1.1766     4.5352     5.3673     6.2578     1.0698     0.6200 
   H  36    1.6200     4.4985     5.2189     6.1679     1.9038     0.6201 
   H  37    1.1766     3.6233     4.3461     5.2915     1.9038     0.6201 
   H  38    1.1766     4.1517     5.1221     5.8448     0.6201     1.9038 
   H  39    1.6199     4.9340     5.8808     6.6486     0.6200     1.9037 
   H  40    1.1766     4.6403     5.5256     6.3723     0.6200     1.0697 
   H  41    4.8399     1.7733     1.8397     1.4158     5.5843     5.5993 
   H  42    6.1648     2.8292     1.8397     1.4158     7.1151     6.5671 
   H  43    6.4222     3.3533     3.1408     2.2901     7.1151     7.2096 
   H  44    7.4716     4.0130     3.1408     2.2901     8.3705     7.9845 
   H  45    3.3533     2.2901     3.1408     3.3533     3.8242     4.3028 
   H  46    8.1293     4.6695     3.7980     2.9436     9.0258     8.6412 
   H  47    9.7593     6.4222     5.8193     4.8212    10.5178    10.4615 
   H  48    9.5919     6.1647     5.2330     4.4726    10.5178    10.0295 
   H  49   11.0075     7.5792     6.8428     5.8809    11.8231    11.6345 
   H  50   10.9336     7.4716     6.6018     5.7415    11.8230    11.4427 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5060     0.0000 
   C  15    4.6981     3.6056     0.0000 
   C  16    5.7275     4.3589     1.7320     0.0000 
   C  17    2.9671     2.0000     1.7321     3.0000     0.0000 
   C  18    6.4296     5.2915     1.7320     1.7320     3.4641     0.0000 
   C  19    5.5982     4.5826     1.0000     2.0000     2.6458     1.0000 
   C  20    6.4863     5.1962     2.0000     1.0000     3.6056     1.0000 
   C  21    7.3218     6.2450     2.6457     2.6457     4.3589     1.0000 
   C  22    8.1614     7.0000     3.4641     3.0000     5.1962     1.7320 
   C  23    8.2061     6.9283     3.6056     2.6458     5.2916     2.0000 
   C  24    9.0485     7.9373     4.3589     4.0000     6.0828     2.6457 
   C  25    9.1291     7.8103     4.5826     3.4641     6.2450     3.0000 
   C  26    9.8933     8.7178     5.1962     4.5826     6.9283     3.4641 
   C  27    9.9302     8.6603     5.2915     4.3589     7.0000     3.6056 
   H  28    3.3158     1.8397     2.3716     2.6008     1.6200     3.8242 
   H  29    3.8943     2.4060     2.3451     2.1828     2.0296     3.5889 
   H  30    4.6121     3.1513     2.0295     1.4155     2.3452     2.9561 
   H  31    2.8890     1.4158     3.3533     3.5191     2.2901     4.8212 
   H  32    0.6201     0.8901     4.1829     5.1350     2.4674     5.9080 
   H  33    0.6201     1.6788     4.4046     5.5863     2.6845     6.1314 
   H  34    0.6200     2.1242     5.2361     6.3252     3.5054     6.9674 
   H  35    2.0939     2.8242     6.4244     7.0993     4.7624     8.1157 
   H  36    2.6200     2.9035     6.4691     6.9313     4.9033     8.1028 
   H  37    2.0939     2.0631     5.5993     6.0630     4.0596     7.2266 
   H  38    1.0697     2.5120     5.7523     6.7943     4.0202     7.4843 
   H  39    1.9037     3.2379     6.6018     7.5792     4.8707     8.3333 
   H  40    1.9037     2.9083     6.4560     7.2530     4.7545     8.1703 
   H  41    4.1829     3.2069     0.6201     2.2901     1.2347     2.2901 
   H  42    5.9062     4.4727     2.2901     0.6201     3.3533     2.2901 
   H  43    5.7018     4.8212     1.4158     2.6200     2.8292     1.4158 
   H  44    7.0638     5.7415     2.6200     1.4158     4.2101     1.4158 
   H  45    2.4443     2.2900     2.8292     4.3433     1.4157     4.4726 
   H  46    7.7136     6.3988     3.2069     2.0699     4.8399     1.7733 
   H  47    9.1130     8.0774     4.4726     4.3433     6.1648     2.8292 
   H  48    9.2422     7.8743     4.8212     3.5192     6.4222     3.3533 
   H  49   10.4387     9.2901     5.7415     5.1927     7.4716     4.0131 
   H  50   10.4954     9.2024     5.8808     4.8708     7.5792     4.2100 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.7320     1.7320     0.0000 
   C  22    2.6457     2.0000     1.0000     0.0000 
   C  23    3.0000     1.7321     1.7321     1.0001     0.0000 
   C  24    3.4641     3.0000     1.7320     1.0000     1.7321     0.0000 
   C  25    4.0000     2.6458     2.6458     1.7321     1.0000     2.0000 
   C  26    4.3589     3.6056     2.6458     1.7321     2.0000     1.0001 
   C  27    4.5826     3.4641     3.0000     2.0000     1.7320     1.7321 
   H  28    3.3533     3.5191     4.8212     5.4428     5.2330     6.4222 
   H  29    3.2657     3.1512     4.5875     5.1245     4.8281     6.1176 
   H  30    2.8113     2.4059     3.9399     4.3997     4.0506     5.3983 
   H  31    4.3433     4.4726     5.8193     6.4222     6.1648     7.4070 
   H  32    5.1132     5.9174     6.8229     7.6362     7.6436     8.5417 
   H  33    5.2531     6.2770     6.9849     7.8606     7.9747     8.7168 
   H  34    6.1077     7.0637     7.8379     8.6990     8.7764     9.5687 
   H  35    7.3908     7.9845     9.0673     9.8212     9.7131    10.7614 
   H  36    7.4602     7.8644     9.0808     9.7704     9.5737    10.7362 
   H  37    6.5927     6.9908     8.2059     8.8936     8.7031     9.8594 
   H  38    6.6343     7.5557     8.3630     9.2163     9.2744    10.0929 
   H  39    7.4970     8.3704     9.2230    10.0650    10.0958    10.9510 
   H  40    7.3996     8.1043     9.1009     9.8907     9.8363    10.8121 
   H  41    1.4158     2.6200     3.1408     4.0130     4.2101     4.8708 
   H  42    2.6200     1.4158     3.1408     3.3533     2.8292     4.3433 
   H  43    0.6201     2.2901     1.8397     2.8292     3.3533     3.5192 
   H  44    2.2901     0.6201     1.8397     1.7733     1.2347     2.7431 
   H  45    3.5192     4.8212     5.2330     6.1647     6.4222     6.9559 
   H  46    2.7431     1.2347     1.8397     1.4158     0.6200     2.2901 
   H  47    3.5191     3.3533     1.8397     1.4158     2.2901     0.6200 
   H  48    4.3433     2.8292     3.1408     2.2901     1.4157     2.6200 
   H  49    4.8708     4.2101     3.1408     2.2901     2.6200     1.4158 
   H  50    5.1927     4.0130     3.6200     2.6200     2.2900     2.2901 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.0000     1.0000     0.0000 
   H  28    6.0634     7.1151     6.9559     0.0000 
   H  29    5.6148     6.7558     6.5338     0.5870     0.0000 
   H  30    4.8210     5.9981     5.7469     1.3135     0.7971     0.0000 
   H  31    6.9559     8.0774     7.8743     1.0000     1.3414     2.1356 
   H  32    8.5548     9.3659     9.3719     2.6970     3.2746     3.9966 
   H  33    8.9216     9.5908     9.6845     3.3372     3.9242     4.5837 
   H  34    9.7090    10.4308    10.4954     3.9348     4.5140     5.2286 
   H  35   10.5633    11.5347    11.4427     4.5015     4.9862     5.7808 
   H  36   10.3757    11.4572    11.2899     4.3453     4.7610     5.5553 
   H  37    9.5134    10.5815    10.4219     3.4719     3.8998     4.6960 
   H  38   10.1987    10.9484    10.9973     4.3482     4.9180     5.6547 
   H  39   11.0075    11.7968    11.8230     5.0728     5.6253     6.3862 
   H  40   10.7123    11.6147    11.5684     4.6766     5.1931     5.9787 
   H  41    5.1928     5.7415     5.8809     2.2701     2.3981     2.2860 
   H  42    3.5191     4.8212     4.4726     2.6458     2.1355     1.3414 
   H  43    4.3434     4.4727     4.8213     3.7759     3.7574     3.3700 
   H  44    2.0699     3.2069     2.9435     4.0131     3.5955     2.8161 
   H  45    7.4071     7.8743     8.0774     2.8736     3.3700     3.7574 
   H  46    1.4158     2.6200     2.2901     4.6695     4.2441     3.4591 
   H  47    2.6200     1.4158     2.2901     6.6526     6.3937     5.7092 
   H  48    0.6200     2.2900     1.4158     6.0828     5.5965     4.7998 
   H  49    2.2901     0.6200     1.4158     7.7106     7.3612     6.6082 
   H  50    1.4158     1.4157     0.6200     7.4716     7.0291     6.2361 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.2904     0.0000 
   H  33    3.0923     0.8769     0.0000 
   H  34    3.4950     1.2400     0.8769     0.0000 
   H  35    3.6785     2.3532     2.6924     2.0000     0.0000 
   H  36    3.4198     2.6924     3.2401     2.6923     0.8768     0.0000 
   H  37    2.5617     2.0000     2.6924     2.3532     1.2400     0.8769 
   H  38    3.8211     1.6639     1.4142     0.5373     1.6640     2.4531 
   H  39    4.4422     2.4531     2.2910     1.4142     1.4142     2.2910 
   H  40    3.9264     2.2910     2.4531     1.6639     0.5374     1.4142 
   H  41    3.1864     3.6999     3.8503     4.6981     5.9940     6.1052 
   H  42    3.4641     5.2974     5.8268     6.5170     7.1215     6.8781 
   H  43    4.7432     5.2630     5.3009     6.1717     7.5867     7.7226 
   H  44    4.9340     6.4863     6.8721     7.6479     8.5056     8.3471 
   H  45    3.2400     2.2098     1.9265     2.7990     4.5138     4.9017 
   H  46    5.5843     7.1391     7.5113     8.2945     9.1636     9.0000 
   H  47    7.6484     8.6322     8.7457     9.6097    10.8969    10.9202 
   H  48    6.9282     8.6532     9.0741     9.8350    10.5782    10.3402 
   H  49    8.6783     9.9210    10.1197    10.9670    12.1108    12.0487 
   H  50    8.3704     9.9301    10.2632    11.0664    11.9687    11.7901 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2911     0.0000 
   H  39    2.4531     0.8769     0.0000 
   H  40    1.6640     1.2400     0.8768     0.0000 
   H  41    5.2484     5.2223     6.0827     5.9886     0.0000 
   H  42    6.0255     6.9608     7.7106     7.3188     2.8060     0.0000 
   H  43    6.8678     6.7062     7.5792     7.5527     1.6200     3.2401 
   H  44    7.4785     8.1334     8.9385     8.6455     3.2401     1.6200 
   H  45    4.1741     3.3348     4.2100     4.3469     2.2145     4.7432 
   H  46    8.1326     8.7832     9.5919     9.3033     3.8243     2.2146 
   H  47   10.0454    10.1403    11.0075    10.9175     4.9340     4.7432 
   H  48    9.4895    10.3104    11.0983    10.7569     5.4400     3.4641 
   H  49   11.1724    11.4885    12.3423    12.1800     6.2701     5.4400 
   H  50   10.9266    11.5639    12.3829    12.1083     6.4759     4.9340 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.8060     0.0000 
   H  45    3.4641     5.4400     0.0000 
   H  46    3.1865     0.6582     6.0360     0.0000 
   H  47    3.4641     3.1864     6.9282     2.8059     0.0000 
   H  48    4.7432     2.2145     7.6484     1.6199     3.2400     0.0000 
   H  49    4.9341     3.8242     8.3705     3.2400     1.6200     2.8059 
   H  50    5.4400     3.4641     8.6783     2.8059     2.8059     1.6200 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    1.6199     0.0000 



ATOMIC CHARGES
   O   1   -0.4446592820
   O   2   -0.4793190555
   O   3   -0.2264477924
   O   4   -0.2489011780
   O   5   -0.2866540960
   N   6   -0.2675814061
   C   7    0.1067838310
   C   8    0.1269858203
   C   9    0.0013095510
   C  10   -0.0450364963
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13   -0.0253133903
   C  14    0.4014288380
   C  15   -0.0578287051
   C  16   -0.0578287051
   C  17    0.3256788124
   C  18    0.0222716935
   C  19   -0.0506612449
   C  20   -0.0506612449
   C  21    0.1931379498
   C  22    0.0222552142
   C  23   -0.0509189021
   C  24   -0.0509189021
   C  25   -0.0610863660
   C  26   -0.0610863660
   C  27   -0.0617201699
   H  28    0.0618496658
   H  29    0.0336524454
   H  30    0.0336524454
   H  31    0.1528576434
   H  32    0.0267782874
   H  33    0.0267782874
   H  34    0.0267782874
   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    0.0620488169
   H  42    0.0620488169
   H  43    0.0624685838
   H  44    0.0624685838
   H  45    0.2951131130
   H  46    0.0624602621
   H  47    0.0624602621
   H  48    0.0617772765
   H  49    0.0617772765
   H  50    0.0617585949


BOND ANGLES
   7    1   14   C3   O3   C2    120.001
  17    2   45   C2   O3   HO    119.998
   8    6   14   C3  Nam   C2    119.998
   8    6   31   C3  Nam   HC    120.002
  14    6   31   C2  Nam   HC    120.000
   1    7   11   O3   C3   C3    179.974
   1    7   12   O3   C3   C3     90.000
   1    7   13   O3   C3   C3     90.000
  11    7   12   C3   C3   C3     90.000
  11    7   13   C3   C3   C3     90.000
  12    7   13   C3   C3   C3    179.974
   6    8    9  Nam   C3   C3    120.001
   6    8   17  Nam   C3   C2    119.998
   6    8   28  Nam   C3   HC     59.998
   9    8   17   C3   C3   C2    120.001
   9    8   28   C3   C3   HC     60.002
  17    8   28   C2   C3   HC    179.974
   8    9   10   C3   C3  Car    120.001
   8    9   29   C3   C3   HC     80.004
   8    9   30   C3   C3   HC    160.002
  10    9   29  Car   C3   HC    159.996
  10    9   30  Car   C3   HC     79.997
  29    9   30   HC   C3   HC     79.999
   9   10   15   C3  Car  Car    120.001
   9   10   16   C3  Car  Car    120.001
  15   10   16  Car  Car  Car    119.999
   7   11   38   C3   C3   HC     89.996
   7   11   39   C3   C3   HC    179.974
   7   11   40   C3   C3   HC     89.999
  38   11   39   HC   C3   HC     90.005
  38   11   40   HC   C3   HC    179.974
  39   11   40   HC   C3   HC     90.000
   7   12   35   C3   C3   HC     90.001
   7   12   36   C3   C3   HC    179.974
   7   12   37   C3   C3   HC     90.004
  35   12   36   HC   C3   HC     89.995
  35   12   37   HC   C3   HC    179.974
  36   12   37   HC   C3   HC     90.000
   7   13   32   C3   C3   HC     89.996
   7   13   33   C3   C3   HC    179.974
   7   13   34   C3   C3   HC     89.999
  32   13   33   HC   C3   HC     90.000
  32   13   34   HC   C3   HC    179.974
  33   13   34   HC   C3   HC     90.005
   1   14    3   O3   C2   O2    120.001
   1   14    6   O3   C2  Nam    119.998
   3   14    6   O2   C2  Nam    120.001
  10   15   19  Car  Car  Car    120.001
  10   15   41  Car  Car   HC    120.002
  19   15   41  Car  Car   HC    119.997
  10   16   20  Car  Car  Car    120.001
  10   16   42  Car  Car   HC    120.002
  20   16   42  Car  Car   HC    119.997
   2   17    4   O3   C2   O2    120.001
   2   17    8   O3   C2   C3    120.001
   4   17    8   O2   C2   C3    119.998
  19   18   20  Car  Car  Car    119.999
  19   18   21  Car  Car   C2    120.001
  20   18   21  Car  Car   C2    120.001
  15   19   18  Car  Car  Car    120.001
  15   19   43  Car  Car   HC    119.997
  18   19   43  Car  Car   HC    120.002
  16   20   18  Car  Car  Car    120.001
  16   20   44  Car  Car   HC    119.997
  18   20   44  Car  Car   HC    120.002
   5   21   18   O2   C2  Car    120.001
   5   21   22   O2   C2  Car    119.999
  18   21   22  Car   C2  Car    120.001
  21   22   23   C2  Car  Car    120.001
  21   22   24   C2  Car  Car    120.001
  23   22   24  Car  Car  Car    119.998
  22   23   25  Car  Car  Car    120.001
  22   23   46  Car  Car   HC    119.998
  25   23   46  Car  Car   HC    120.001
  22   24   26  Car  Car  Car    119.998
  22   24   47  Car  Car   HC    120.002
  26   24   47  Car  Car   HC    120.000
  23   25   27  Car  Car  Car    120.001
  23   25   48  Car  Car   HC    119.998
  27   25   48  Car  Car   HC    120.002
  24   26   27  Car  Car  Car    120.001
  24   26   49  Car  Car   HC    119.998
  27   26   49  Car  Car   HC    120.001
  25   27   26  Car  Car  Car    120.001
  25   27   50  Car  Car   HC    120.002
  26   27   50  Car  Car   HC    119.998


TORSION ANGLES
  14    1    7   11    180.000
  14    1    7   12    179.974
  14    1    7   13      0.026
   7    1   14    3      0.026
   7    1   14    6    179.974
  45    2   17    4      0.026
  45    2   17    8    179.974
   9    8    6   14    179.974
   9    8    6   31      0.026
  17    8    6   14      0.026
  17    8    6   31    179.974
  28    8    6   14    179.974
  28    8    6   31      0.026
   8    6   14    1    179.974
   8    6   14    3      0.026
  31    6   14    1      0.026
  31    6   14    3    179.974
   1    7   11   38    180.000
   1    7   11   39    180.000
   1    7   11   40    180.000
  12    7   11   38    179.974
  12    7   11   39      0.026
  12    7   11   40      0.026
  13    7   11   38      0.026
  13    7   11   39    179.974
  13    7   11   40    179.974
   1    7   12   35    179.974
   1    7   12   36    179.974
   1    7   12   37      0.026
  11    7   12   35      0.026
  11    7   12   36      0.026
  11    7   12   37    179.974
  13    7   12   35    179.974
  13    7   12   36    179.974
  13    7   12   37      0.026
   1    7   13   32      0.026
   1    7   13   33      0.026
   1    7   13   34    179.974
  11    7   13   32    179.974
  11    7   13   33    179.974
  11    7   13   34      0.026
  12    7   13   32      0.026
  12    7   13   33      0.026
  12    7   13   34    179.974
   6    8    9   10    179.974
   6    8    9   29      0.026
   6    8    9   30      0.026
  17    8    9   10      0.026
  17    8    9   29    179.974
  17    8    9   30    179.974
  28    8    9   10    179.974
  28    8    9   29      0.026
  28    8    9   30      0.026
   6    8   17    2      0.026
   6    8   17    4    179.974
   9    8   17    2    179.974
   9    8   17    4      0.026
  28    8   17    2      0.026
  28    8   17    4    179.974
   8    9   10   15      0.026
   8    9   10   16    179.974
  29    9   10   15    179.974
  29    9   10   16      0.026
  30    9   10   15    179.974
  30    9   10   16      0.026
   9   10   15   19    179.974
   9   10   15   41      0.026
  16   10   15   19      0.026
  16   10   15   41    179.974
   9   10   16   20    179.974
   9   10   16   42      0.026
  15   10   16   20      0.026
  15   10   16   42    179.974
  10   15   19   18      0.026
  10   15   19   43    179.974
  41   15   19   18    179.974
  41   15   19   43      0.026
  10   16   20   18      0.026
  10   16   20   44    179.974
  42   16   20   18    179.974
  42   16   20   44      0.026
  20   18   19   15      0.026
  20   18   19   43    179.974
  21   18   19   15    179.974
  21   18   19   43      0.026
  19   18   20   16      0.026
  19   18   20   44    179.974
  21   18   20   16    179.974
  21   18   20   44      0.026
  19   18   21    5      0.026
  19   18   21   22    179.974
  20   18   21    5    179.974
  20   18   21   22      0.026
   5   21   22   23    179.974
   5   21   22   24      0.026
  18   21   22   23      0.026
  18   21   22   24    179.974
  21   22   23   25    179.974
  21   22   23   46      0.026
  24   22   23   25      0.026
  24   22   23   46    179.974
  21   22   24   26    179.974
  21   22   24   47      0.026
  23   22   24   26      0.026
  23   22   24   47    179.974
  22   23   25   27      0.026
  22   23   25   48    179.974
  46   23   25   27    179.974
  46   23   25   48      0.026
  22   24   26   27      0.026
  22   24   26   49    179.974
  47   24   26   27    179.974
  47   24   26   49      0.026
  23   25   27   26      0.026
  23   25   27   50    179.974
  48   25   27   26    179.974
  48   25   27   50      0.026
  24   26   27   25      0.026
  24   26   27   50    179.974
  49   26   27   25    179.974
  49   26   27   50      0.026


CHIRAL ATOMS
  49   26   27   50      0.026