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(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one ID: AN-5188
CAS:163222-33-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1ccc(N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c2ccc(O)cc2)cc1	150311
FORMULA: C24H21F2NO3
MASS: 409.4252
EXACT MASS: 409.1489500
INTERATOMIC DISTANCES

              F   1      F   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2   10.8186     0.0000 
   O   3    5.0071     5.8304     0.0000 
   O   4    8.4142     4.5826     4.0813     0.0000 
   O   5    6.6568    10.4300     6.4142     5.9916     0.0000 
   N   6    4.0000     7.3299     1.8478     4.4142     4.7599     0.0000 
   C   7    5.4142     6.2450     1.8478     3.0000     4.7599     1.4142 
   C   8    4.7599     7.2448     2.4142     3.7739     4.0000     1.0000 
   C   9    6.4142     5.5677     2.4142     2.0000     5.0071     2.4142 
   C  10    4.7599     6.3435     1.0000     3.7739     5.4142     1.0000 
   C  11    5.0071     7.9726     3.4142     4.0813     3.0000     1.8478 
   C  12    6.9682     4.5826     2.3619     1.7320     5.9942     3.0402 
   C  13    3.0000     8.1582     2.4142     5.4142     5.0071     1.0000 
   C  14    7.9614     4.0000     3.3156     1.0000     6.4300     4.0089 
   C  15    4.4300     8.9229     4.0089     5.0778     2.6457     2.2128 
   C  16    5.9942     7.8473     4.0089     3.5977     2.6457     2.7103 
   C  17    2.6457     8.1835     2.3619     5.9773     5.9942     1.7320 
   C  18    2.6457     9.0537     3.3900     5.9773     4.4300     1.7320 
   C  19    8.5906     3.0000     3.7072     1.7320     7.4300     4.7418 
   C  20    5.0040     9.6795     4.9899     5.5856     1.7320     3.2110 
   C  21    6.4300     8.6980     4.9899     4.2845     1.7320     3.5721 
   C  22    5.9916     9.5766     5.4142     5.2426     1.0000     3.7739 
   C  23    1.7320     9.0994     3.3156     6.9682     6.4300     2.6457 
   C  24    1.7320     9.8893     4.1117     6.9682     5.0040     2.6457 
   C  25    9.5722     2.6458     4.7072     2.0000     7.9761     5.6845 
   C  26    8.3297     2.6457     3.3286     2.6458     7.9782     4.6980 
   C  27    1.0000     9.9102     4.0813     7.4142     5.9916     3.0000 
   C  28   10.2490     1.7320     5.2828     3.0000     8.9711     6.4597 
   C  29    9.0994     1.7320     4.1024     3.4641     8.9728     5.6112 
   C  30   10.0313     1.0000     5.0243     3.6055     9.4300     6.4276 
   H  31    5.6805     6.4968     2.4678     2.8215     4.2408     1.7480 
   H  32    4.2408     7.8248     2.7127     4.3829     3.8060     0.9539 
   H  33    6.3361     6.1176     2.8160     2.1943     4.3977     2.3861 
   H  34    7.0000     5.3984     2.9877     1.4332     5.0446     3.0043 
   H  35    7.1755     4.0630     2.3262     2.0295     6.6028     3.3634 
   H  36    6.4227     4.8384     1.7420     2.3451     6.0090     2.5688 
   H  37    8.5780     3.7289     3.9184     0.8743     6.7606     4.6162 
   H  38    3.8101     9.0813     3.8676     5.4508     3.1407     2.0207 
   H  39    6.3978     7.2972     3.8676     2.9846     3.1408     2.8375 
   H  40    3.1407     7.6836     1.9213     5.7771     6.3977     1.8396 
   H  41    3.1408     9.1290     3.6430     5.7772     3.8100     1.8397 
   H  42    4.8257    10.2601     5.4093     6.2034     1.8396     3.5853 
   H  43    7.0501     8.7206     5.4093     4.2046     1.8397     4.1015 
   H  44    9.0342     4.4186     4.6517     0.6200     6.3938     5.0342 
   H  45    1.8396     9.2022     3.5302     7.3592     7.0500     3.1407 
   H  46    1.8397    10.4394     4.6950     7.3592     4.8257     3.1408 
   H  47    9.7974     3.1408     5.0432     1.7732     7.7464     5.8476 
   H  48    7.7431     3.1407     2.7362     2.8292     7.7498     4.1955 
   H  49   10.8499     1.8396     5.8948     3.3533     9.3446     7.0318 
   H  50    9.0380     1.8397     4.0991     4.0130     9.3473     5.7317 
   H  51    7.2575    10.4490     6.7456     5.9348     0.6200     5.1690 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.8478     0.0000 
   C  10    1.0000     1.4142     1.8478     0.0000 
   C  11    1.8478     1.0000     2.4142     2.4142     0.0000 
   C  12    1.7320     2.7103     1.0000     2.2128     3.3900     0.0000 
   C  13    2.4142     1.8478     3.4142     1.8478     2.4142     4.0089 
   C  14    2.6457     3.5721     1.7320     3.2110     4.1117     1.0000 
   C  15    2.7103     1.7320     3.3900     3.0402     1.0000     4.3460 
   C  16    2.2128     1.7320     2.3619     3.0402     1.0000     3.3530 
   C  17    3.0402     2.7103     4.0089     2.2128     3.3900     4.4142 
   C  18    3.0402     2.2128     4.0089     2.7103     2.3619     4.7418 
   C  19    3.4641     4.4375     2.6457     3.8462     5.0567     1.7320 
   C  20    3.5721     2.6457     4.1117     4.0089     1.7320     5.1024 
   C  21    3.2110     2.6457     3.3156     4.0089     1.7320     4.2882 
   C  22    3.7739     3.0000     4.0813     4.4142     2.0000     5.0778 
   C  23    4.0089     3.5721     4.9899     3.2110     4.1117     5.4142 
   C  24    4.0089     3.2110     4.9899     3.5721     3.3156     5.6845 
   C  25    4.3589     5.3015     3.4641     4.8174     5.8296     2.6457 
   C  26    3.6056     4.6054     3.0000     3.7231     5.3684     2.0000 
   C  27    4.4142     3.7739     5.4142     3.7739     4.0813     5.9773 
   C  28    5.1962     6.1675     4.3589     5.5398     6.7564     3.4641 
   C  29    4.5826     5.5805     4.0000     4.6199     6.3627     3.0000 
   C  30    5.2915     6.2893     4.5826     5.4551     6.9927     3.6056 
   H  31    0.6200     0.9539     0.9538     1.5906     1.4760     1.9143 
   H  32    1.5906     0.6200     2.4678     1.7480     0.9538     3.3174 
   H  33    1.0813     1.6024     0.6200     2.0724     1.9393     1.5967 
   H  34    1.5967     2.3426     0.6200     2.4673     2.7345     1.0813 
   H  35    2.1829     3.1823     1.5968     2.4394     3.9363     0.6200 
   H  36    1.4156     2.4137     1.0813     1.6663     3.2243     0.6200 
   H  37    3.2380     4.1378     2.2901     3.8304     4.6117     1.6200 
   H  38    2.8374     1.8396     3.6430     2.9580     1.4157     4.5461 
   H  39    2.0207     1.8397     1.9213     2.9581     1.4158     2.8777 
   H  40    2.9580     2.8374     3.8676     2.0207     3.6430     4.1392 
   H  41    2.9581     2.0207     3.8676     2.8375     1.9213     4.6897 
   H  42    4.1015     3.1407     4.6949     4.4511     2.2900     5.6784 
   H  43    3.5853     3.1408     3.5302     4.4511     2.2901     4.4562 
   H  44    3.6200     4.3845     2.6200     4.3845     4.6517     2.2901 
   H  45    4.4511     4.1015     5.4093     3.5853     4.6949     5.7493 
   H  46    4.4511     3.5853     5.4093     4.1015     3.5302     6.1575 
   H  47    4.4726     5.3656     3.5191     5.0408     5.7960     2.8292 
   H  48    3.2069     4.1973     2.7431     3.2045     5.0227     1.7733 
   H  49    5.7415     6.6992     4.8708     6.1263     7.2450     4.0131 
   H  50    4.8212     5.8057     4.3433     4.7318     6.6425     3.3533 
   H  51    5.0200     4.3433     5.1518     5.7493     3.3533     6.1156 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.9899     0.0000 
   C  15    2.3619     5.1024     0.0000 
   C  16    3.3900     3.8632     1.7320     0.0000 
   C  17    1.0000     5.4142     3.3530     4.3460     0.0000 
   C  18    1.0000     5.6845     1.8966     3.3530     1.7320     0.0000 
   C  19    5.6845     1.0000     6.0357     4.8568     5.9773     6.4597 
   C  20    3.3156     5.7602     1.0000     2.0000     4.2882     2.6980 
   C  21    4.1117     4.6980     2.0000     1.0000     5.1024     3.8632 
   C  22    4.0813     5.5856     1.7320     1.7320     5.0778     3.5977 
   C  23    1.7320     6.4142     3.8632     5.1024     1.0000     2.0000 
   C  24    1.7320     6.6439     2.6980     4.2882     2.0000     1.0000 
   C  25    6.6439     1.7320     6.8247     5.5019     6.9682     7.3862 
   C  26    5.5587     1.7321     6.2992     5.3452     5.6845     6.4276 
   C  27    2.0000     6.9682     3.5977     5.0778     1.7320     1.7320 
   C  28    7.3862     2.6458     7.7442     6.4757     7.6138     8.1835 
   C  29    6.4276     2.6458     7.2853     6.3431     6.4597     7.3299 
   C  30    7.2899     3.0000     7.9512     6.8496     7.3862     8.1582 
   H  31    2.7127     2.6814     2.4390     1.6362     3.4644     3.1651 
   H  32    1.4760     4.1911     1.2963     1.9143     2.4390     1.6362 
   H  33    3.3625     2.1828     2.9373     1.7569     4.0830     3.8152 
   H  34    4.0024     1.4156     3.7334     2.4509     4.6242     4.5441 
   H  35    4.2844     1.0812     4.8669     3.9584     4.5629     5.0927 
   H  36    3.5017     1.5967     4.1225     3.3716     3.8375     4.2966 
   H  37    5.6015     0.6200     5.6097     4.2676     6.0342     6.2778 
   H  38    1.9213     5.3746     0.6200     2.2900     2.8778     1.3076 
   H  39    3.6430     3.2999     2.2901     0.6201     4.5462     3.7545 
   H  40    1.4157     5.1324     3.7544     4.5461     0.6200     2.2900 
   H  41    1.4158     5.5858     1.3076     2.8777     2.2901     0.6201 
   H  42    3.5302     6.3611     1.4158     2.6199     4.4563     2.7704 
   H  43    4.6950     4.7399     2.6200     1.4158     5.6784     4.4790 
   H  44    6.0342     1.4158     5.6427     4.1049     6.5913     6.5913 
   H  45    2.2900     6.7456     4.4789     5.6784     1.4158     2.6199 
   H  46    2.2901     7.0967     2.7704     4.4562     2.6200     1.4158 
   H  47    6.8296     1.8397     6.7960     5.3672     7.2317     7.5125 
   H  48    5.0190     1.8397     5.9172     5.1041     5.0975     5.9148 
   H  49    7.9696     3.1408     8.2394     6.9067     8.2188     8.7492 
   H  50    6.4854     3.1408     7.5309     6.7043     6.4215     7.4226 
   H  51    5.4961     6.4607     3.1407     2.8292     6.4916     4.9761 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.7311     0.0000 
   C  21    5.6979     1.7320     0.0000 
   C  22    6.5823     1.0000     1.0000     0.0000 
   C  23    6.9682     4.6980     5.7602     5.5856     0.0000 
   C  24    7.3862     3.3108     4.6980     4.2845     1.7320     0.0000 
   C  25    1.0000     7.4468     6.2569     7.1931     7.9614     8.3297 
   C  26    1.0001     7.0916     6.2595     7.0740     6.6440     7.2899 
   C  27    7.6138     4.2845     5.5856     5.2426     1.0000     1.0000 
   C  28    1.7321     8.4014     7.2488     8.1774     8.5906     9.0994 
   C  29    1.7321     8.0881     7.2510     8.0727     7.3862     8.1582 
   C  30    2.0000     8.6928     7.6980     8.5780     8.3297     9.0213 
   H  31    3.5979     3.1964     2.6355     3.2735     4.3938     4.1618 
   H  32    5.0478     2.2816     2.6814     2.8215     3.1964     2.6355 
   H  33    3.1512     3.5806     2.6981     3.4852     5.0283     4.8134 
   H  34    2.4059     4.3507     3.3162     4.1782     5.6015     5.5356 
   H  35    1.4155     5.6617     4.9027     5.6771     5.5556     5.9983 
   H  36    2.1828     4.9564     4.3518     5.0534     4.8363     5.2081 
   H  37    0.8743     6.2141     5.0357     5.9632     7.0342     7.2443 
   H  38    6.2676     1.4158     2.6199     2.2900     3.3000     2.0781 
   H  39    4.2987     2.6200     1.4158     2.2901     5.3747     4.7240 
   H  40    5.6139     4.7239     5.3746     5.4508     1.4158     2.6199 
   H  41    6.4215     2.0780     3.2999     2.9846     2.6200     1.4158 
   H  42    7.3257     0.6200     2.2900     1.4157     4.7399     3.2068 
   H  43    5.7325     2.2901     0.6201     1.4158     6.3612     5.3180 
   H  44    1.8396     6.1036     4.7185     5.6979     7.5838     7.5838 
   H  45    7.2317     5.3179     6.3611     6.2034     0.6200     2.2900 
   H  46    7.8751     3.2067     4.7399     4.2046     2.2901     0.6201 
   H  47    1.4158     7.3478     6.0507     7.0145     8.2308     8.4785 
   H  48    1.4158     6.7546     6.0550     6.8153     6.0476     6.7508 
   H  49    2.2901     8.8599     7.6363     8.5855     9.1987     9.6756 
   H  50    2.2901     8.3744     7.6396     8.4235     7.3105     8.2038 
   H  51    7.4566     2.2900     1.8397     1.4158     6.9734     5.5901 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7321     0.0000 
   C  27    8.5906     7.3862     0.0000 
   C  28    1.0001     2.0000     9.2851     0.0000 
   C  29    2.0000     1.0000     8.1835     1.7320     0.0000 
   C  30    1.7321     1.7320     9.0994     1.0000     1.0000     0.0000 
   H  31    4.4125     3.8954     4.6866     5.3127     4.8917     5.5186 
   H  32    5.9195     5.1804     3.2735     6.7791     6.1443     6.8784 
   H  33    3.8917     3.5889     5.3416     4.8281     4.5875     5.1245 
   H  34    3.1022     2.9562     6.0005     4.0507     3.9400     4.3998 
   H  35    2.4059     1.4332     6.2003     3.1021     2.4267     3.1102 
   H  36    3.1512     2.1943     5.4395     3.8917     3.1671     3.8981 
   H  37    1.2346     1.8397     7.5838     2.2146     2.6009     2.7431 
   H  38    7.1065     6.4389     2.9847     7.9937     7.4064     8.1286 
   H  39    4.9079     4.8437     5.4509     5.8888     5.8354     6.2976 
   H  40    6.6124     5.2423     2.2900     7.2040     5.9712     6.9184 
   H  41    7.3105     6.4855     2.2901     8.1534     7.4226     8.2039 
   H  42    8.0551     7.6582     4.2047     9.0049     8.6515     9.2774 
   H  43    6.2024     6.3758     6.2035     7.2019     7.3516     7.7236 
   H  44    1.7732     2.8292     8.0342     2.7431     3.5191     3.4849 
   H  45    8.2308     6.8296     1.4157     8.8057     7.5125     8.4786 
   H  46    8.8015     7.8246     1.4158     9.5979     8.7108     9.5565 
   H  47    0.6200     2.2901     8.8057     1.4158     2.6200     2.2901 
   H  48    2.2901     0.6200     6.8093     2.6200     1.4158     2.2901 
   H  49    1.4158     2.6200     9.8819     0.6200     2.2901     1.4158 
   H  50    2.6200     1.4157     8.1534     2.2900     0.6200     1.4158 
   H  51    7.9335     8.0698     6.5714     8.9332     9.0543     9.4510 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.5620     0.0000 
   H  33    0.6562     2.1978     0.0000 
   H  34    1.3928     2.9547     0.7970     0.0000 
   H  35    2.4654     3.7682     2.2064     1.6889     0.0000 
   H  36    1.7855     2.9864     1.6889     1.4516     0.7971     0.0000 
   H  37    3.2218     4.7578     2.6726     1.8777     1.6309     2.2128 
   H  38    2.6951     1.2636     3.2664     4.0589     5.0203     4.2446 
   H  39    1.4015     2.1935     1.3014     1.9041     3.4947     2.9834 
   H  40    3.4609     2.6951     4.0349     4.4875     4.2125     3.5365 
   H  41    2.9603     1.4015     3.5853     4.3529     5.1022     4.3078 
   H  42    3.7655     2.7033     4.1788     4.9556     6.2256     5.5028 
   H  43    2.9798     3.2439     2.9131     3.4219     5.0763     4.6005 
   H  44    3.4309     4.9901     2.7951     2.0484     2.4959     2.9097 
   H  45    4.8794     3.7655     5.4985     6.0272     5.8324     5.1518 
   H  46    4.5381     2.9798     5.1776     5.9277     6.5041     5.7089 
   H  47    4.4399     5.9854     3.8653     3.0690     2.7169     3.3946 
   H  48    3.5711     4.7470     3.3572     2.8259     1.1541     1.7992 
   H  49    5.8220     7.3149     5.3074     4.5178     3.6870     4.4690 
   H  50    5.1899     6.3417     4.9496     4.3562     2.7466     3.4184 
   H  51    4.4629     4.2212     4.5328     5.1147     6.7327     6.1915 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.9150     0.0000 
   H  39    3.6757     2.8059     0.0000 
   H  40    5.7493     3.3368     4.6670     0.0000 
   H  41    6.1575     0.6988     3.3369     2.8059     0.0000 
   H  42    6.8238     1.6200     3.2400     4.9448     2.1711     0.0000 
   H  43    5.0088     3.2400     1.6200     5.9243     3.9192     2.8059 
   H  44    1.0000     6.0359     3.4856     6.3803     6.3804     6.7233 
   H  45    7.3638     3.9192     5.9243     1.6200     3.2400     5.3550 
   H  46    7.6867     2.1712     4.9448     3.2400     1.6200     2.9899 
   H  47    1.2347     7.1259     4.7564     6.9173     7.3862     7.9637 
   H  48    2.1302     6.0106     4.6485     4.6407     6.0097     7.3018 
   H  49    2.6458     8.5135     6.3071     7.8161     8.6990     9.4693 
   H  50    3.1644     7.6044     6.2261     5.8973     7.5652     8.9197 
   H  51    6.7406     3.6739     3.2380     6.8659     4.3573     2.4521 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.5739     0.0000 
   H  45    6.9580     7.9687     0.0000 
   H  46    5.3551     7.9687     2.8059     0.0000 
   H  47    5.9386     1.3800     8.5367     8.9209     0.0000 
   H  48    6.2288     3.1269     6.2201     7.2986     2.8059     0.0000 
   H  49    7.5477     3.0000     9.4203    10.1648     1.6200     3.2400 
   H  50    7.7781     4.1077     7.3862     8.7755     3.2400     1.6199 
   H  51    1.7321     6.2878     7.5928     5.4311     7.6592     7.8864 

              H  49      H  50      H  51
              ---------------------------------
   H  49    0.0000 
   H  50    2.8059     0.0000 
   H  51    9.2724     9.4608     0.0000 



ATOMIC CHARGES
   F   1   -0.2054868781
   F   2   -0.2054881827
   O   3   -0.2748532107
   O   4   -0.3871818657
   O   5   -0.5067687717
   N   6   -0.2629934274
   C   7    0.0591763031
   C   8    0.0670603324
   C   9   -0.0372015299
   C  10    0.2255368739
   C  11   -0.0257016090
   C  12   -0.0219230720
   C  13    0.0371269725
   C  14    0.0801975395
   C  15   -0.0533214341
   C  16   -0.0533214341
   C  17   -0.0375391674
   C  18   -0.0375391674
   C  19   -0.0189820425
   C  20   -0.0198631285
   C  21   -0.0198631285
   C  22    0.1168806063
   C  23   -0.0246944078
   C  24   -0.0246944078
   C  25   -0.0534155628
   C  26   -0.0534155628
   C  27    0.1235175093
   C  28   -0.0261134312
   C  29   -0.0261134312
   C  30    0.1234218472
   H  31    0.0416055665
   H  32    0.0561493466
   H  33    0.0274075797
   H  34    0.0274075797
   H  35    0.0293569665
   H  36    0.0293569665
   H  37    0.0643371397
   H  38    0.0622011239
   H  39    0.0622011239
   H  40    0.0636977058
   H  41    0.0636977058
   H  42    0.0654028201
   H  43    0.0654028201
   H  44    0.2102307330
   H  45    0.0646686267
   H  46    0.0646686267
   H  47    0.0621961772
   H  48    0.0621961772
   H  49    0.0646202311
   H  50    0.0646202311
   H  51    0.2921316215


BOND ANGLES
  14    4   44   C3   O3   HO    120.001
  22    5   51  Car   O3   HO    120.002
   8    6   10   C3  Nam   C2     90.000
   8    6   13   C3  Nam  Car    135.000
  10    6   13   C2  Nam  Car    135.000
   8    7    9   C3   C3   C3    135.000
   8    7   10   C3   C3   C2     90.000
   8    7   31   C3   C3   HC     67.503
   9    7   10   C3   C3   C2    135.000
   9    7   31   C3   C3   HC     67.497
  10    7   31   C2   C3   HC    157.503
   6    8    7  Nam   C3   C3     90.000
   6    8   11  Nam   C3  Car    135.000
   6    8   32  Nam   C3   HC     67.503
   7    8   11   C3   C3  Car    135.000
   7    8   32   C3   C3   HC    157.503
  11    8   32  Car   C3   HC     67.497
   7    9   12   C3   C3   C3    120.001
   7    9   33   C3   C3   HC     80.006
   7    9   34   C3   C3   HC    159.996
  12    9   33   C3   C3   HC    159.993
  12    9   34   C3   C3   HC     80.004
  33    9   34   HC   C3   HC     79.990
   3   10    6   O2   C2  Nam    135.000
   3   10    7   O2   C2   C3    135.000
   6   10    7  Nam   C2   C3     90.000
   8   11   15   C3  Car  Car    120.001
   8   11   16   C3  Car  Car    120.001
  15   11   16  Car  Car  Car    119.999
   9   12   14   C3   C3   C3    120.001
   9   12   35   C3   C3   HC    160.002
   9   12   36   C3   C3   HC     80.004
  14   12   35   C3   C3   HC     79.997
  14   12   36   C3   C3   HC    159.996
  35   12   36   HC   C3   HC     79.999
   6   13   17  Nam  Car  Car    120.001
   6   13   18  Nam  Car  Car    120.001
  17   13   18  Car  Car  Car    119.999
   4   14   12   O3   C3   C3    120.001
   4   14   19   O3   C3  Car    119.999
   4   14   37   O3   C3   HC     59.999
  12   14   19   C3   C3  Car    120.001
  12   14   37   C3   C3   HC    179.974
  19   14   37  Car   C3   HC     59.999
  11   15   20  Car  Car  Car    120.001
  11   15   38  Car  Car   HC    119.998
  20   15   38  Car  Car   HC    120.002
  11   16   21  Car  Car  Car    120.001
  11   16   39  Car  Car   HC    120.002
  21   16   39  Car  Car   HC    119.997
  13   17   23  Car  Car  Car    120.001
  13   17   40  Car  Car   HC    119.998
  23   17   40  Car  Car   HC    120.002
  13   18   24  Car  Car  Car    120.001
  13   18   41  Car  Car   HC    120.002
  24   18   41  Car  Car   HC    119.997
  14   19   25   C3  Car  Car    120.001
  14   19   26   C3  Car  Car    120.001
  25   19   26  Car  Car  Car    119.998
  15   20   22  Car  Car  Car    120.001
  15   20   42  Car  Car   HC    120.002
  22   20   42  Car  Car   HC    119.998
  16   21   22  Car  Car  Car    120.001
  16   21   43  Car  Car   HC    119.997
  22   21   43  Car  Car   HC    120.002
   5   22   20   O3  Car  Car    120.001
   5   22   21   O3  Car  Car    120.001
  20   22   21  Car  Car  Car    119.999
  17   23   27  Car  Car  Car    120.001
  17   23   45  Car  Car   HC    120.002
  27   23   45  Car  Car   HC    119.998
  18   24   27  Car  Car  Car    120.001
  18   24   46  Car  Car   HC    119.997
  27   24   46  Car  Car   HC    120.002
  19   25   28  Car  Car  Car    119.998
  19   25   47  Car  Car   HC    120.002
  28   25   47  Car  Car   HC    120.000
  19   26   29  Car  Car  Car    120.001
  19   26   48  Car  Car   HC    119.998
  29   26   48  Car  Car   HC    120.001
   1   27   23    F  Car  Car    120.001
   1   27   24    F  Car  Car    120.001
  23   27   24  Car  Car  Car    119.999
  25   28   30  Car  Car  Car    120.001
  25   28   49  Car  Car   HC    119.998
  30   28   49  Car  Car   HC    120.001
  26   29   30  Car  Car  Car    120.001
  26   29   50  Car  Car   HC    119.998
  30   29   50  Car  Car   HC    120.002
   2   30   28    F  Car  Car    119.999
   2   30   29    F  Car  Car    120.001
  28   30   29  Car  Car  Car    120.001


TORSION ANGLES
  12   14    4   44    179.974
  19   14    4   44      0.026
  37   14    4   44      0.026
  51    5   22   20    179.974
  51    5   22   21      0.026
  10    6    8    7      0.026
  10    6    8   11    179.974
  10    6    8   32    179.974
  13    6    8    7    179.974
  13    6    8   11      0.026
  13    6    8   32      0.026
   8    6   10    3    179.974
   8    6   10    7      0.026
  13    6   10    3      0.026
  13    6   10    7    179.974
   8    6   13   17    179.974
   8    6   13   18      0.026
  10    6   13   17      0.026
  10    6   13   18    179.974
   9    7    8    6    179.974
   9    7    8   11      0.026
   9    7    8   32    179.974
  10    7    8    6      0.026
  10    7    8   11    179.974
  10    7    8   32      0.026
  31    7    8    6    179.974
  31    7    8   11      0.026
  31    7    8   32    179.974
   8    7    9   12    179.974
   8    7    9   33      0.026
   8    7    9   34      0.026
  10    7    9   12      0.026
  10    7    9   33    179.974
  10    7    9   34    179.974
  31    7    9   12    179.974
  31    7    9   33      0.026
  31    7    9   34      0.026
   8    7   10    3    179.974
   8    7   10    6      0.026
   9    7   10    3      0.026
   9    7   10    6    179.974
  31    7   10    3    179.974
  31    7   10    6      0.026
   6    8   11   15      0.026
   6    8   11   16    179.974
   7    8   11   15    179.974
   7    8   11   16      0.026
  32    8   11   15      0.026
  32    8   11   16    179.974
   7    9   12   14    179.974
   7    9   12   35      0.026
   7    9   12   36      0.026
  33    9   12   14      0.026
  33    9   12   35    179.974
  33    9   12   36    179.974
  34    9   12   14      0.026
  34    9   12   35    179.974
  34    9   12   36    179.974
   8   11   15   20    179.974
   8   11   15   38      0.026
  16   11   15   20      0.026
  16   11   15   38    179.974
   8   11   16   21    179.974
   8   11   16   39      0.026
  15   11   16   21      0.026
  15   11   16   39    179.974
   9   12   14    4      0.026
   9   12   14   19    179.974
   9   12   14   37    180.000
  35   12   14    4    179.974
  35   12   14   19      0.026
  35   12   14   37    180.000
  36   12   14    4    179.974
  36   12   14   19      0.026
  36   12   14   37    180.000
   6   13   17   23    179.974
   6   13   17   40      0.026
  18   13   17   23      0.026
  18   13   17   40    179.974
   6   13   18   24    179.974
   6   13   18   41      0.026
  17   13   18   24      0.026
  17   13   18   41    179.974
   4   14   19   25      0.026
   4   14   19   26    179.974
  12   14   19   25    179.974
  12   14   19   26      0.026
  37   14   19   25      0.026
  37   14   19   26    179.974
  11   15   20   22      0.026
  11   15   20   42    179.974
  38   15   20   22    179.974
  38   15   20   42      0.026
  11   16   21   22      0.026
  11   16   21   43    179.974
  39   16   21   22    179.974
  39   16   21   43      0.026
  13   17   23   27      0.026
  13   17   23   45    179.974
  40   17   23   27    179.974
  40   17   23   45      0.026
  13   18   24   27      0.026
  13   18   24   46    179.974
  41   18   24   27    179.974
  41   18   24   46      0.026
  14   19   25   28    179.974
  14   19   25   47      0.026
  26   19   25   28      0.026
  26   19   25   47    179.974
  14   19   26   29    179.974
  14   19   26   48      0.026
  25   19   26   29      0.026
  25   19   26   48    179.974
  15   20   22    5    179.974
  15   20   22   21      0.026
  42   20   22    5      0.026
  42   20   22   21    179.974
  16   21   22    5    179.974
  16   21   22   20      0.026
  43   21   22    5      0.026
  43   21   22   20    179.974
  17   23   27    1    179.974
  17   23   27   24      0.026
  45   23   27    1      0.026
  45   23   27   24    179.974
  18   24   27    1    179.974
  18   24   27   23      0.026
  46   24   27    1      0.026
  46   24   27   23    179.974
  19   25   28   30      0.026
  19   25   28   49    179.974
  47   25   28   30    179.974
  47   25   28   49      0.026
  19   26   29   30      0.026
  19   26   29   50    179.974
  48   26   29   30    179.974
  48   26   29   50      0.026
  25   28   30    2    179.974
  25   28   30   29      0.026
  49   28   30    2      0.026
  49   28   30   29    179.974
  26   29   30    2    179.974
  26   29   30   28      0.026
  50   29   30    2      0.026
  50   29   30   28    179.974


CHIRAL ATOMS
  50   29   30   28    179.974
  50   29   30   28    179.974
  50   29   30   28    179.974