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tert-butyl 2-[(Z)-[1-(2-aminothiazol-4-yl)-2-diethoxyphosphinothioyloxy-2-oxo-ethylidene]amino]oxy-2-methyl-propanoate
tert-butyl 2-[(Z)-[1-(2-aminothiazol-4-yl)-2-diethoxyphosphinothioyloxy-2-oxo-ethylidene]amino]oxy-2-methyl-propanoate ID: AN-31187
CAS:162208-28-8
Supplier:AN PharmaTech Co Ltd

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SMILES:s1cc(nc1N)/C(=N/OC(C(=O)OC(C)(C)C)(C)C)/C(=O)OP(=S)(OCC)OCC	34173609
FORMULA: C17H28N3O7PS2
MASS: 481.5239
EXACT MASS: 481.1106289
INTERATOMIC DISTANCES

              S   1      S   2      P   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    4.0607     0.0000 
   P   3    4.7031     0.9999     0.0000 
   O   4    6.7872     5.3784     4.5826     0.0000 
   O   5    4.2636     3.1196     2.6457     2.6458     0.0000 
   O   6    6.0261     5.7615     5.1961     1.7321     2.6457     0.0000 
   O   7    4.0554     1.4141     0.9999     4.0000     1.7321     4.3589 
   O   8    5.4582     1.4142     1.0000     5.2914     3.6055     6.0827 
   O   9    5.4543     2.0000     1.0001     3.8822     2.5035     4.7753 
   O  10    2.8220     1.2393     2.0000     5.5677     3.0000     5.5677 
   N  11    3.3318     3.1622     3.0000     3.4641     1.0000     3.0000 
   N  12    1.6180     4.0812     4.3965     5.3932     3.0884     4.4633 
   N  13    1.7820     5.5774     6.0457     7.0124     4.8529     5.8519 
   C  14    7.6466     6.3765     5.5678     1.0000     3.6056     2.0001 
   C  15    5.0580     4.0576     3.4641     1.7320     1.0000     1.7320 
   C  16    8.5367     7.3751     6.5574     2.0000     4.5826     2.6458 
   C  17    8.1751     6.3975     5.5017     1.4142     3.9664     2.9094 
   C  18    7.2187     6.5109     5.8079     1.4143     3.5026     1.2394 
   C  19    5.9151     5.0195     4.3589     1.0000     2.0000     1.0000 
   C  20    5.6756     3.8730     3.0881     1.5059     1.4142     2.3941 
   C  21    4.5775     4.4641     4.0576     2.3942     1.4143     1.5059 
   C  22    2.5876     2.5036     2.6457     4.3589     1.7320     3.9999 
   C  23    1.6180     3.0880     3.4641     5.1962     2.6458     4.5826 
   C  24    3.0608     1.5059     1.7320     4.5826     2.0000     4.5826 
   C  25    1.0000     3.0713     3.7046     6.1232     3.5129     5.5795 
   C  26    6.3929     2.3941     1.7320     5.1961     3.9999     6.2450 
   C  27    6.3908     2.6457     1.7321     4.3363     3.4252     5.4772 
   C  28    0.9999     4.5775     5.0579     6.3930     4.0554     5.4209 
   C  29    7.1744     3.6056     2.6458     3.9844     3.7417     5.3670 
   C  30    7.1793     3.1196     2.6458     6.0827     4.9999     7.2111 
   H  31    8.2882     7.4317     6.6677     2.0939     4.5067     2.2884 
   H  32    9.1001     7.9944     7.1725     2.6200     5.1928     3.1409 
   H  33    8.8218     7.3703     6.5046     2.0939     4.7390     3.0874 
   H  34    8.6906     7.0147     6.1215     1.9038     4.5229     3.1763 
   H  35    8.5453     6.4884     5.5515     1.9038     4.2931     3.4981 
   H  36    7.6750     5.7809     4.8818     1.0697     3.4317     2.7584 
   H  37    6.6470     5.9061     5.2246     1.0698     2.8831     0.8248 
   H  38    7.0121     6.6686     6.0357     1.9038     3.5803     1.0063 
   H  39    7.7977     7.1183     6.3981     1.9038     4.1221     1.7777 
   H  40    4.0158     3.9393     3.6233     2.8243     1.0698     2.1242 
   H  41    4.3690     4.8042     4.4985     2.9035     1.9038     1.6787 
   H  42    5.1525     5.0106     4.5352     2.0632     1.9038     0.8901 
   H  43    6.1488     4.4920     3.6933     0.8901     1.9038     2.0631 
   H  44    6.1097     3.8855     3.0022     1.6787     1.9038     2.9035 
   H  45    5.2332     3.2543     2.4900     2.1242     1.0697     2.8242 
   H  46    1.4537     2.6639     3.4125     6.3204     3.6765     5.9313 
   H  47    6.1149     2.2716     1.4156     4.5868     3.4240     5.6266 
   H  48    6.8848     2.9526     2.1829     5.0180     4.1527     6.2098 
   H  49    6.8844     2.9967     2.1829     4.8462     4.0451     6.0581 
   H  50    6.1155     2.1997     1.4157     4.8079     3.5784     5.8258 
   H  51    7.5571     3.5256     2.9083     5.8448     5.0382     7.0878 
   H  52    7.6918     3.6354     3.2380     6.6486     5.6199     7.8143 
   H  53    6.8297     3.5086     2.5121     3.3862     3.1954     4.7471 
   H  54    7.6854     4.2100     3.2380     3.8813     4.0509     5.3914 
   H  55    7.5543     3.8024     2.9083     4.5884     4.3079     5.9868 
   H  56    6.8369     2.7933     2.5121     6.3722     5.0382     7.3846 
   H  57    1.9172     5.9072     6.4475     7.6209     5.4144     6.4720 
   H  58    2.3266     5.9166     6.3024     6.8417     4.8560     5.5684 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   O   9    1.4142     1.4142     0.0000 
   O  10    1.7320     2.6458     2.9094     0.0000 
   N  11    2.0000     4.0000     3.1623     2.6457     0.0000 
   N  12    3.5129     5.3215     4.8993     2.9963     2.0886     0.0000 
   N  13    5.2267     6.9125     6.6328     4.3771     3.8542     1.7819 
   C  14    5.0001     6.2450     4.8311     6.5575     4.3589     6.1866 
   C  15    2.6458     4.3589     3.0880     4.0000     1.7321     3.7047 
   C  16    6.0000     7.2111     5.7971     7.5498     5.2915     7.0328 
   C  17    5.0991     6.0445     4.6484     6.7626     4.8440     6.8042 
   C  18    5.0991     6.5927     5.2030     6.5014     4.0664     5.6789 
   C  19    3.6056     5.1961     3.8475     5.0000     2.6458     4.4622 
   C  20    2.5037     3.8476     2.4641     4.1231     2.3942     4.4739 
   C  21    3.1197     5.0196     3.8730     4.1231     1.5060     3.0713 
   C  22    1.7321     3.6056     3.1196     1.7321     1.0000     1.7820 
   C  23    2.6458     4.3589     4.0577     2.0000     1.7321     1.0000 
   C  24    1.0000     2.6458     2.3942     1.0000     1.7321     2.6767 
   C  25    3.0883     4.4622     4.4739     1.8366     2.6767     1.6180 
   C  26    2.6457     0.9999     1.5060     3.6055     4.5825     6.1232 
   C  27    2.3941     1.5059     1.0000     3.7320     4.1468     5.8956 
   C  28    4.2636     5.9151     5.6756     3.3805     3.0608     1.0000 
   C  29    3.1197     2.5036     1.7321     4.6252     4.6040     6.5140 
   C  30    3.6055     1.7320     2.5036     4.3589     5.5678     7.0344 
   H  31    6.0320     7.3845     5.9737     7.5040     5.1221     6.7446 
   H  32    6.6201     7.8144     6.4014     8.1661     5.8809     7.5763 
   H  33    6.0320     7.0877     5.6831     7.6458     5.5256     7.3619 
   H  34    5.7083     6.6603     5.2666     7.3604     5.3673     7.2799 
   H  35    5.2560     6.0011     4.6409     6.9592     5.2189     7.2302 
   H  36    4.4927     5.4295     4.0306     6.1690     4.3461     6.3534 
   H  37    4.4927     6.0339     4.6593     5.8815     3.4583     5.1301 
   H  38    5.2559     6.8728     5.5127     6.5436     4.0016     5.4332 
   H  39    5.7083     7.1615     5.7621     7.1212     4.6776     6.2410 
   H  40    2.6489     4.6087     3.5691     3.5248     0.8901     2.5694 
   H  41    3.5257     5.4811     4.4036     4.3156     1.6788     2.7888 
   H  42    3.6355     5.4699     4.2462     4.7269     2.1242     3.6101 
   H  43    3.1229     4.4191     3.0170     4.7270     2.8242     4.8596 
   H  44    2.6113     3.6341     2.2200     4.3157     2.9035     4.9921 
   H  45    1.8848     3.2937     1.9519     3.5248     2.0631     4.1454 
   H  46    2.9448     4.0767     4.2656     1.4355     2.9537     2.2159 
   H  47    2.1997     1.0812     0.9208     3.4020     4.0631     5.7116 
   H  48    2.9967     1.5967     1.6768     4.1347     4.8385     6.5086 
   H  49    2.9526     1.6768     1.5967     4.1578     4.7565     6.4650 
   H  50    2.2716     0.9207     1.0813     3.3672     4.1800     5.7720 
   H  51    3.8023     2.1114     2.5468     4.7546     5.6972     7.2951 
   H  52    4.2100     2.2900     3.1229     4.8708     6.1809     7.6105 
   H  53    2.7933     2.6112     1.5200     4.4117     4.0972     6.0653 
   H  54    3.6354     3.1228     2.2900     5.1985     4.9680     6.9421 
   H  55    3.5257     2.5468     2.1114     4.9082     5.1356     6.9887 
   H  56    3.5086     1.5200     2.6112     4.0203     5.5055     6.8203 
   H  57    5.6754     7.2755     7.0886     4.6812     4.4144     2.3266 
   H  58    5.4300     7.2080     6.8143     4.7526     3.8749     1.9172 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    7.7225     0.0000 
   C  15    5.3865     2.6458     0.0000 
   C  16    8.4912     1.0000     3.6055     0.0000 
   C  17    8.4254     1.0000     3.1196     1.4141     0.0000 
   C  18    7.0913     1.0000     2.5036     1.4142     2.0000     0.0000 
   C  19    6.0397     1.7321     1.0000     2.6458     2.3942     1.5060 
   C  20    6.2155     2.5036     1.0000     3.5025     2.6458     2.7451 
   C  21    4.6255     3.1197     1.0000     3.9664     3.8032     2.6458 
   C  22    3.5201     5.2915     2.6458     6.2449     5.6977     5.0533 
   C  23    2.5875     6.0829     3.4642     7.0000     6.5725     5.7275 
   C  24    4.3154     5.5678     3.0001     6.5575     5.8080     5.5017 
   C  25    2.5876     7.0344     4.3965     7.9669     7.4759     6.7140 
   C  26    7.7767     6.0828     4.5826     7.0000     5.7275     6.5724 
   C  27    7.6207     5.2031     3.8730     6.1106     4.8312     5.7275 
   C  28    1.0000     7.1794     4.7032     8.0135     7.8041     6.6469 
   C  29    8.2776     4.7341     3.9416     5.5630     4.2047     5.3985 
   C  30    8.6435     6.9282     5.5678     7.8102     6.4863     7.4785 
   H  31    8.1282     1.1766     3.5086     0.6200     1.9038     1.0697 
   H  32    8.9907     1.6200     4.2100     0.6200     1.9038     1.9038 
   H  33    8.8827     1.1765     3.8023     0.6199     1.0697     1.9038 
   H  34    8.8588     1.1765     3.6354     1.0697     0.6199     2.0939 
   H  35    8.8899     1.6200     3.5257     1.9038     0.6200     2.6200 
   H  36    8.0165     1.1766     2.6488     1.9038     0.6200     2.0939 
   H  37    6.6002     1.1767     1.8847     1.9038     2.0939     0.6200 
   H  38    6.7449     1.6200     2.6112     1.9038     2.6199     0.6199 
   H  39    7.6012     1.1766     3.1228     1.0698     2.0939     0.6199 
   H  40    4.2157     3.6355     1.1767     4.5229     4.2366     3.2380 
   H  41    4.2044     3.5257     1.6200     4.2930     4.2898     2.9083 
   H  42    5.0781     2.6490     1.1766     3.4317     3.4277     2.0699 
   H  43    6.5593     1.8848     1.1765     2.8831     2.0699     2.1955 
   H  44    6.7528     2.6112     1.6200     3.5802     2.5121     3.0539 
   H  45    5.9168     3.1229     1.1766     4.1222     3.2380     3.3197 
   H  46    3.1609     7.2640     4.6191     8.2210     7.6322     7.0201 
   H  47    7.4086     5.4854     3.9717     6.4140     5.1663     5.9572 
   H  48    8.2023     5.8507     4.6147     6.7291     5.4072     6.4206 
   H  49    8.1720     5.6726     4.4783     6.5475     5.2232     6.2511 
   H  50    7.4496     5.7101     4.1587     6.6403     5.3934     6.1743 
   H  51    8.9533     6.6399     5.5055     7.4843     6.1271     7.2551 
   H  52    9.1944     7.4716     6.1810     8.3333     6.9873     8.0515 
   H  53    7.8413     4.1692     3.3356     5.0297     3.7047     4.8001 
   H  54    8.7176     4.5306     4.1076     5.2904     3.8955     5.2801 
   H  55    8.7362     5.3113     4.5513     6.1127     4.7333     6.0013 
   H  56    8.3681     7.2581     5.6972     8.1703     6.8828     7.7452 
   H  57    0.6201     8.3394     5.9818     9.1111     9.0346     7.7114 
   H  58    0.6200     7.4927     5.2832     8.2141     8.2459     6.8033 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4141     0.0000 
   C  21    1.4142     2.0000     0.0000 
   C  22    3.6055     3.1196     2.5036     0.0000 
   C  23    4.3589     4.0577     3.0881     1.0001     0.0000 
   C  24    4.0000     3.1623     3.1623     1.0000     1.7320     0.0000 
   C  25    5.3215     4.8992     4.0812     1.7821     0.9999     2.0885 
   C  26    5.2915     3.8823     5.3785     4.3589     5.1961     3.4641 
   C  27    4.5020     3.0881     4.7397     4.1144     5.0391     3.3461 
   C  28    5.4582     5.4542     4.0608     2.5876     1.6180     3.3317 
   C  29    4.3671     3.0120     4.8991     4.7603     5.7321     4.1145 
   C  30    6.2450     4.8312     6.3766     5.2915     6.0828     4.3589 
   H  31    2.5121     3.5802     3.7151     6.1021     6.7943     6.5047 
   H  32    3.2380     4.1222     4.5229     6.8428     7.5793     7.1725 
   H  33    2.9083     3.5335     4.2930     6.4445     7.2530     6.6677 
   H  34    2.8242     3.2379     4.2366     6.2488     7.0994     6.3982 
   H  35    2.9035     2.9084     4.2899     6.0197     6.9314     6.0359 
   H  36    2.0631     2.0698     3.4276     5.1622     6.0631     5.2246 
   H  37    0.8901     2.1954     2.0698     4.4407     5.1350     4.8818 
   H  38    1.6788     3.0539     2.5121     5.0012     5.5864     5.5515 
   H  39    2.1242     3.3196     3.2379     5.6674     6.3252     6.1215 
   H  40    1.9038     2.0939     0.6200     1.8847     2.4901     2.5815 
   H  41    1.9038     2.6199     0.6199     2.6112     3.0022     3.4095 
   H  42    1.0698     2.0939     0.6199     3.1228     3.6933     3.7556 
   H  43    1.0697     0.6199     2.0939     3.6354     4.5353     3.7556 
   H  44    1.9038     0.6200     2.6200     3.5257     4.4986     3.4096 
   H  45    1.9038     0.6200     2.0939     2.6488     3.6234     2.5816 
   H  46    5.5816     5.0088     4.4254     1.9763     1.4537     1.9696 
   H  47    4.6716     3.2624     4.7860     3.9317     4.8211     3.1022 
   H  48    5.2293     3.8172     5.4792     4.7287     5.6148     3.8917 
   H  49    5.0742     3.6642     5.3558     4.6832     5.5852     3.8703 
   H  50    4.8768     3.4707     4.9542     3.9979     4.8632     3.1349 
   H  51    6.1021     4.6937     6.3711     5.5256     6.3723     4.6403 
   H  52    6.8428     5.4287     6.9956     5.8808     6.6486     4.9340 
   H  53    3.7473     2.3951     4.3032     4.3440     5.3336     3.7920 
   H  54    4.3971     3.1287     5.0948     5.2171     6.2039     4.6354 
   H  55    4.9870     3.6300     5.5002     5.2171     6.1673     4.4996 
   H  56    6.4445     5.0417     6.4420     5.1222     5.8449     4.1517 
   H  57    6.6520     6.7919     5.2378     4.0025     3.0316     4.7308 
   H  58    5.8517     6.1672     4.4485     3.6991     2.8491     4.5737 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.3932     0.0000 
   C  27    5.3993     0.8965     0.0000 
   C  28    1.6180     6.7871     6.6563     0.0000 
   C  29    6.2004     1.7527     1.0001     7.3441     0.0000 
   C  30    6.1865     1.0000     1.7526     7.6466     2.3108     0.0000 
   H  31    7.7785     7.2530     6.3764     7.7081     5.9064     8.1043 
   H  32    8.5528     7.5792     6.6866     8.5486     6.1028     8.3704 
   H  33    8.1980     6.7943     5.8984     8.3537     5.2705     7.5557 
   H  34    8.0203     6.3252     5.4287     8.2780     4.7682     7.0637 
   H  35    7.8016     5.5863     4.6937     8.2288     3.9687     6.2770 
   H  36    6.9440     5.1350     4.2401     7.3520     3.6594     5.9174 
   H  37    6.1162     6.0630     5.2385     6.1097     4.9855     6.9908 
   H  38    6.5841     6.9312     6.1125     6.3735     5.8585     7.8643 
   H  39    7.3154     7.0993     6.2397     7.1974     5.8481     7.9845 
   H  40    3.4766     5.0589     4.4947     3.5689     4.7763     6.0584 
   H  41    4.0004     5.9032     5.3006     3.7422     5.5002     6.9032 
   H  42    4.6897     5.7474     5.0492     4.5838     5.0948     6.7368 
   H  43    5.4166     4.3790     3.5450     5.8541     3.3210     5.2975 
   H  44    5.2825     3.5215     2.6745     5.9568     2.4635     4.4266 
   H  45    4.4083     3.4258     2.6971     5.0986     2.8079     4.4027 
   H  46    0.6200     5.0410     5.1391     2.2159     5.9967     5.7780 
   H  47    5.1177     0.6199     0.4250     6.4317     1.4229     1.5967 
   H  48    5.8856     0.6200     0.7420     7.2231     1.2639     1.0812 
   H  49    5.8868     0.7420     0.6200     7.1978     1.0813     1.2638 
   H  50    5.1161     0.4250     0.6199     6.4663     1.5968     1.4228 
   H  51    6.5583     1.1766     1.6340     7.9636     1.9230     0.6199 
   H  52    6.7062     1.6200     2.3414     8.1954     2.7839     0.6200 
   H  53    5.8770     2.0596     1.1766     6.9307     0.6200     2.7839 
   H  54    6.7237     2.3414     1.6200     7.8045     0.6199     2.7839 
   H  55    6.5664     1.6340     1.1766     7.7849     0.6200     1.9230 
   H  56    5.8569     1.1766     2.0597     7.3682     2.7840     0.6201 
   H  57    2.8491     8.1707     8.0659     1.4158     8.7599     9.0068 
   H  58    3.0317     8.0325     7.8116     1.4158     8.4105     8.9307 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    1.2400     0.8768     0.0000 
   H  34    1.6640     1.4142     0.5374     0.0000 
   H  35    2.4531     2.2910     1.4142     0.8768     0.0000 
   H  36    2.2910     2.4531     1.6640     1.2400     0.8769     0.0000 
   H  37    1.6640     2.4531     2.2910     2.3532     2.6924     2.0000 
   H  38    1.4141     2.2910     2.4530     2.6923     3.2400     2.6923 
   H  39    0.5374     1.4143     1.6640     2.0000     2.6924     2.3532 
   H  40    4.3043     5.0941     4.8119     4.7119     4.6784     3.8032 
   H  41    3.9663     4.8119     4.6794     4.6783     4.8073     3.9606 
   H  42    3.1380     3.9664     3.8046     3.8032     3.9607     3.1308 
   H  43    2.9770     3.5026     2.9207     2.6458     2.3965     1.5289 
   H  44    3.7600     4.1884     3.5025     3.1296     2.6458     1.8960 
   H  45    4.1884     4.7419     4.1486     3.8389     3.4559     2.6458 
   H  46    8.0739     8.8191     8.4112     8.1976     7.9155     7.0757 
   H  47    6.6522     6.9997     6.2287     5.7711     5.0584     4.5655 
   H  48    7.0271     7.2895     6.4768     5.9877     5.2102     4.8364 
   H  49    6.8491     7.1066     6.2927     5.8030     5.0249     4.6536 
   H  50    6.8760     7.2265     6.4559     5.9980     5.2833     4.7927 
   H  51    7.8153     8.0258     7.1916     6.6857     5.8724     5.5813 
   H  52    8.6481     8.8822     8.0540     7.5519     6.7443     6.4329 
   H  53    5.3452     5.5867     4.7744     4.2891     3.5300     3.1338 
   H  54    5.6843     5.7983     4.9432     4.4233     3.5862     3.3989 
   H  55    6.4784     6.6368     5.7906     5.2768     4.4507     4.2109 
   H  56    8.4291     8.7455     7.9515     7.4741     6.7146     6.2968 
   H  57    8.7479     9.6107     9.5008     9.4730     9.4931     8.6185 
   H  58    7.8182     8.6891     8.6363     8.6478     8.7379     7.8724 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2400     0.8767     0.0000 
   H  40    2.6458     3.1297     3.8389     0.0000 
   H  41    2.3963     2.6458     3.4557     0.8768     0.0000 
   H  42    1.5289     1.8961     2.6458     1.2400     0.8767     0.0000 
   H  43    1.6951     2.5711     2.7451     2.3532     2.6923     2.0000 
   H  44    2.5711     3.4475     3.5791     2.6924     3.2400     2.6924 
   H  45    2.7451     3.5792     3.9081     2.0000     2.6923     2.3532 
   H  46    6.4108     6.9373     7.6311     3.8079     4.4162     5.0434 
   H  47    5.4444     6.3119     6.4887     4.4898     5.3227     5.1401 
   H  48    5.9479     6.8238     6.9166     5.2225     6.0361     5.7911 
   H  49    5.7836     6.6600     6.7430     5.1147     5.9194     5.6549 
   H  50    5.6571     6.5228     6.7089     4.6395     5.4811     5.3227 
   H  51    6.8005     7.6773     7.7327     6.1074     6.9259     6.6820 
   H  52    7.5753     8.4505     8.5460     6.6782     7.5231     7.3517 
   H  53    4.3746     5.2491     5.2643     4.2087     4.9095     4.4821 
   H  54    4.9251     5.7828     5.6806     5.0433     5.7090     5.2199 
   H  55    5.5985     6.4699     6.4387     5.3554     6.0967     5.7091 
   H  56    7.2295     8.0947     8.2751     6.0726     6.9360     6.8475 
   H  57    7.2194     7.3635     8.2206     4.8155     4.8233     5.6963 
   H  58    6.3454     6.4171     7.2852     4.1070     3.9695     4.8454 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8769     0.0000 
   H  46    5.5623     5.3309     4.4726     0.0000 
   H  47    3.7627     2.9096     2.8100     4.8247     0.0000 
   H  48    4.2528     3.3772     3.4386     5.5671     0.7970     0.0000 
   H  49    4.0890     3.2126     3.3017     5.5856     0.7701     0.1854 
   H  50    3.9791     3.1299     3.0045     4.7984     0.2272     0.7701 
   H  51    5.1077     4.2310     4.3290     6.1874     1.6343     0.8924 
   H  52    5.8804     5.0060     5.0130     6.2716     2.2127     1.6309 
   H  53    2.7035     1.8436     2.2210     5.7277     1.5724     1.7033 
   H  54    3.3286     2.5300     3.0441     6.5486     2.0425     1.8030 
   H  55    3.9392     3.0834     3.4065     6.3152     1.5314     1.0306 
   H  56    5.5505     4.6966     4.5603     5.4088     1.7880     1.5201 
   H  57    7.1514     7.3178     6.4718     3.3664     7.8331     8.6214 
   H  58    6.4594     6.7317     5.9257     3.6317     7.6284     8.4253 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    1.0306     1.5313     0.0000 
   H  52    1.8030     2.0425     0.8768     0.0000 
   H  53    1.5200     1.7879     2.4715     3.3059     0.0000 
   H  54    1.6309     2.2127     2.3108     3.1876     0.8768     0.0000 
   H  55    0.8924     1.6343     1.4340     2.3108     1.2400     0.8768 
   H  56    1.7034     1.5724     1.2400     0.8768     3.1876     3.3060 
   H  57    8.6010     7.8606     9.3456     9.5410     8.3439     9.2184 
   H  58    8.3822     7.6863     9.2064     9.4977     7.9423     8.8183 

              H  55      H  56      H  57      H  58
              --------------------------------------------
   H  55    0.0000 
   H  56    2.4715     0.0000 
   H  57    9.1988     8.6991     0.0000 
   H  58    8.8972     8.6905     1.0738     0.0000 



ATOMIC CHARGES
   S   1   -0.0604081480
   S   2    0.0363523171
   P   3    0.3636268108
   O   4   -0.4560940316
   O   5   -0.3755563942
   O   6   -0.2462112826
   O   7   -0.3894512868
   O   8   -0.3019441580
   O   9   -0.3019441580
   O  10   -0.2427033163
   N  11   -0.0745464570
   N  12   -0.2232695409
   N  13   -0.3375060560
   C  14    0.1053249783
   C  15    0.2282811585
   C  16   -0.0253667591
   C  17   -0.0253667591
   C  18   -0.0253667591
   C  19    0.3540507413
   C  20   -0.0119160793
   C  21   -0.0119160793
   C  22    0.2122226744
   C  23    0.1086143351
   C  24    0.3690600975
   C  25    0.0067278291
   C  26    0.0548046305
   C  27    0.0548046305
   C  28    0.1561622735
   C  29   -0.0410497659
   C  30   -0.0410497659
   H  31    0.0267776053
   H  32    0.0267776053
   H  33    0.0267776053
   H  34    0.0267776053
   H  35    0.0267776053
   H  36    0.0267776053
   H  37    0.0267776053
   H  38    0.0267776053
   H  39    0.0267776053
   H  40    0.0274337598
   H  41    0.0274337598
   H  42    0.0274337598
   H  43    0.0274337598
   H  44    0.0274337598
   H  45    0.0274337598
   H  46    0.0716343921
   H  47    0.0562238663
   H  48    0.0562238663
   H  49    0.0562238663
   H  50    0.0562238663
   H  51    0.0251846467
   H  52    0.0251846467
   H  53    0.0251846467
   H  54    0.0251846467
   H  55    0.0251846467
   H  56    0.0251846467
   H  57    0.1441977886
   H  58    0.1441977886


BOND ANGLES
  25    1   28  Car   S2  Car    108.000
   2    3    7   S2    P   O3     90.000
   2    3    8   S2    P   O3     90.004
   2    3    9   S2    P   O3    179.974
   7    3    8   O3    P   O3    179.974
   7    3    9   O3    P   O3     90.000
   8    3    9   O3    P   O3     89.996
  14    4   19   C3   O3   C2    119.997
  11    5   15   N2   O2   C3    119.997
   3    7   24    P   O3   C2    120.001
   3    8   26    P   O3   C3    120.003
   3    9   27    P   O3   C3    119.995
   5   11   22   O2   N2   C2    119.998
  23   12   28  Car  Nar  Car    107.997
  28   13   57  Car  Npl   HC    119.995
  28   13   58  Car  Npl   HC    120.015
  57   13   58   HC  Npl   HC    119.990
   4   14   16   O3   C3   C3    179.974
   4   14   17   O3   C3   C3     89.999
   4   14   18   O3   C3   C3     90.000
  16   14   17   C3   C3   C3     90.000
  16   14   18   C3   C3   C3     90.001
  17   14   18   C3   C3   C3    179.974
   5   15   19   O2   C3   C2    179.974
   5   15   20   O2   C3   C3     89.999
   5   15   21   O2   C3   C3     90.000
  19   15   20   C2   C3   C3     90.000
  19   15   21   C2   C3   C3     90.001
  20   15   21   C3   C3   C3    179.974
  14   16   31   C3   C3   HC     89.999
  14   16   32   C3   C3   HC    179.974
  14   16   33   C3   C3   HC     89.999
  31   16   32   HC   C3   HC     90.000
  31   16   33   HC   C3   HC    179.974
  32   16   33   HC   C3   HC     90.002
  14   17   34   C3   C3   HC     90.001
  14   17   35   C3   C3   HC    179.974
  14   17   36   C3   C3   HC     90.001
  34   17   35   HC   C3   HC     89.998
  34   17   36   HC   C3   HC    179.974
  35   17   36   HC   C3   HC     90.000
  14   18   37   C3   C3   HC     90.000
  14   18   38   C3   C3   HC    179.974
  14   18   39   C3   C3   HC     89.998
  37   18   38   HC   C3   HC     90.002
  37   18   39   HC   C3   HC    179.974
  38   18   39   HC   C3   HC     90.000
   4   19    6   O3   C2   O2    120.005
   4   19   15   O3   C2   C3    119.998
   6   19   15   O2   C2   C3    119.997
  15   20   43   C3   C3   HC     90.001
  15   20   44   C3   C3   HC    179.974
  15   20   45   C3   C3   HC     90.001
  43   20   44   HC   C3   HC     89.998
  43   20   45   HC   C3   HC    179.974
  44   20   45   HC   C3   HC     90.000
  15   21   40   C3   C3   HC     90.000
  15   21   41   C3   C3   HC    179.974
  15   21   42   C3   C3   HC     89.998
  40   21   41   HC   C3   HC     90.002
  40   21   42   HC   C3   HC    179.974
  41   21   42   HC   C3   HC     90.000
  11   22   23   N2   C2  Car    120.004
  11   22   24   N2   C2   C2    120.005
  23   22   24  Car   C2   C2    119.992
  12   23   22  Nar  Car   C2    125.995
  12   23   25  Nar  Car  Car    108.001
  22   23   25   C2  Car  Car    126.004
   7   24   10   O3   C2   O2    119.998
   7   24   22   O3   C2   C2    119.997
  10   24   22   O2   C2   C2    120.005
   1   25   23   S2  Car  Car    108.000
   1   25   46   S2  Car   HC    125.997
  23   25   46  Car  Car   HC    126.002
   8   26   30   O3   C3   C3    120.003
   8   26   47   O3   C3   HC     80.005
   8   26   48   O3   C3   HC    160.003
  30   26   47   C3   C3   HC    159.992
  30   26   48   C3   C3   HC     79.994
  47   26   48   HC   C3   HC     79.998
   9   27   29   O3   C3   C3    119.995
   9   27   49   O3   C3   HC    160.010
   9   27   50   O3   C3   HC     80.008
  29   27   49   C3   C3   HC     79.995
  29   27   50   C3   C3   HC    159.996
  49   27   50   HC   C3   HC     80.001
   1   28   12   S2  Car  Nar    108.001
   1   28   13   S2  Car  Npl    126.006
  12   28   13  Nar  Car  Npl    125.993
  27   29   53   C3   C3   HC     89.992
  27   29   54   C3   C3   HC    179.974
  27   29   55   C3   C3   HC     89.995
  53   29   54   HC   C3   HC     90.006
  53   29   55   HC   C3   HC    179.974
  54   29   55   HC   C3   HC     90.007
  26   30   51   C3   C3   HC     90.002
  26   30   52   C3   C3   HC    179.974
  26   30   56   C3   C3   HC     89.997
  51   30   52   HC   C3   HC     90.007
  51   30   56   HC   C3   HC    179.974
  52   30   56   HC   C3   HC     89.994


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