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(+)-{(1S,4R)-3-[4-(Diphenylphosphino)-2,5-dimethyl-3-thienyl]-4,
(+)-{(1S,4R)-3-[4-(Diphenylphosphino)-2,5-dimethyl-3-thienyl]-4,
ID: BP-12245
CAS:868851-48-3
Supplier:BroadPharm

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SMILES:c1(C2=C([C@@H]3C([C@]2(CC3)C)(C)C)P(c2cc(cc(c2)C)C)c2cc(cc(c2)C)C)c(c(sc1C)C)P(c1ccccc1)c1ccccc1	
FORMULA: C44H48P2S
MASS: 670.8644
EXACT MASS: 670.2951958
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.9180     0.0000 
   C   3    0.8223     1.6292     0.0000 
   C   4    1.5293     0.7677     2.3234     0.0000 
   C   5    1.5087     0.6785     2.0697     1.0121     0.0000 
   C   6    0.8250     1.4589     1.3302     1.7495     2.1335     0.0000 
   C   7    2.0292     1.1161     2.7320     0.7496     0.8155     2.4287 
   C   8    2.7367     1.8254     3.4388     1.3500     1.4512     3.0918 
   C   9    1.3361     2.2520     0.8302     2.8318     2.7960     1.3284 
   P  10    2.1446     1.6569     2.9642     0.9764     1.9863     1.9709 
   S  11    1.3296     2.1686     1.3334     2.5531     2.8150     0.8130 
   P  12    1.5345     2.1200     0.8248     2.8792     2.3500     2.1518 
   C  13    2.8652     2.2505     3.6875     1.4895     2.4040     2.7376 
   C  14    2.1867     2.0164     2.9484     1.5343     2.5112     1.7245 
   C  15    1.8961     1.3015     2.2033     1.7566     0.7447     2.6507 
   C  16    2.0602     1.2207     2.5793     1.3418     0.5540     2.6796 
   C  17    3.1257     2.3427     3.9273     1.6042     2.2704     3.1878 
   C  18    2.9323     2.7795     3.6665     2.2431     3.2440     2.3854 
   C  19    3.4698     2.9566     4.2853     2.2159     3.1652     3.1965 
   C  20    1.7172     1.8751     2.3801     1.6890     2.4979     1.0680 
   C  21    1.8456     2.0797     1.4250     2.8340     2.0590     2.6174 
   C  22    2.2364     2.9206     1.4264     3.6687     3.1750     2.6976 
   C  23    4.1767     3.5846     4.9976     2.8210     3.6929     3.9526 
   C  24    3.9039     3.1060     4.7026     2.3793     2.9699     3.9538 
   C  25    2.2136     2.5701     2.7094     2.4540     3.2202     1.4138 
   C  26    3.2529     3.2929     3.8935     2.8671     3.8319     2.5639 
   C  27    1.2377     0.9469     1.4779     1.6440     0.8248     2.0409 
   C  28    2.9555     3.2084     3.4792     2.9548     3.8240     2.1741 
   C  29    4.3668     3.6504     5.1847     2.8899     3.6147     4.2834 
   C  30    1.3417     1.4509     2.0636     1.3313     2.0825     0.8327 
   C  31    2.1344     3.0383     1.4722     3.6487     3.5354     2.1296 
   C  32    3.5336     2.6161     4.2002     2.1751     2.1495     3.9166 
   C  33    3.2899     2.4292     4.0555     1.7725     2.1995     3.4769 
   C  34    2.9524     3.5190     2.1814     4.2850     3.6486     3.4922 
   C  35    1.6757     1.5291     1.6508     2.2159     1.3153     2.5005 
   C  36    2.6666     2.8608     2.1780     3.5967     2.7376     3.4260 
   C  37    2.4447     3.2721     1.6460     3.9662     3.6536     2.6666 
   C  38    4.3202     3.4524     5.0810     2.8023     3.1685     4.4903 
   C  39    4.8022     4.2793     5.6151     3.5263     4.4343     4.4869 
   C  40    2.1969     2.7981     2.4615     2.8820     3.4758     1.3875 
   C  41    4.0182     4.0310     4.6536     3.5561     4.5433     3.3234 
   C  42    2.4172     2.0382     2.4640     2.5736     1.5635     3.2304 
   C  43    3.1834     3.1600     2.8418     3.8259     2.8617     3.9894 
   C  44    3.2700     4.1010     2.4751     4.7940     4.4705     3.4391 
   C  45    3.6548     4.2902     2.8484     5.0510     4.4559     4.1032 
   C  46    3.0925     2.8319     2.9673     3.3958     2.3871     3.9173 
   C  47    3.7955     4.5478     2.9742     5.2816     4.8209     4.0902 
   H  48    2.5946     1.7546     3.3714     1.0714     1.6258     2.7801 

              C   7      C   8      C   9      P  10      S  11      P  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7094     0.0000 
   C   9    3.3653     4.0728     0.0000 
   P  10    1.5135     1.8024     3.2647     0.0000 
   S  11    3.2070     3.8854     0.8241     2.7520     0.0000 
   P  12    3.1227     3.7979     1.3937     3.6451     2.0927     0.0000 
   C  13    1.7209     1.6928     4.0263     0.7667     3.5164     4.3271 
   C  14    2.2004     2.5621     3.0489     0.7675     2.3923     3.7184 
   C  15    1.4231     1.8896     3.0146     2.7296     3.2200     2.2096 
   C  16    0.7941     1.1851     3.3312     2.2537     3.3690     2.7624 
   C  17    1.4692     1.1405     4.3946     1.3313     3.9963     4.4611 
   C  18    2.8421     3.0833     3.6765     1.3292     2.9472     4.4548 
   C  19    2.4934     2.4142     4.5213     1.3313     3.9157     4.9764 
   C  20    2.4354     2.9500     2.3518     1.3272     1.6475     3.1900 
   C  21    2.8743     3.4803     2.1568     3.7274     2.7583     0.8218 
   C  22    3.9447     4.6225     1.5809     4.3801     2.3989     0.8250 
   C  23    2.9440     2.6869     5.2725     2.0346     4.6826     5.6574 
   C  24    2.1546     1.6471     5.1727     2.0425     4.7584     5.2181 
   C  25    3.2018     3.7132     2.4368     2.0297     1.6226     3.5333 
   C  26    3.5241     3.8221     3.7366     2.0331     2.9383     4.7121 
   C  27    1.6377     2.2675     2.2894     2.5893     2.5343     1.5692 
   C  28    3.6779     4.0959     3.1880     2.3076     2.3662     4.3035 
   C  29    2.8110     2.3836     5.5662     2.3125     5.0596     5.7685 
   C  30    2.0804     2.6440     2.1610     1.2029     1.5625     2.8524 
   C  31    4.1543     4.8636     0.8250     4.0842     1.4758     1.6574 
   C  32    1.5096     0.8254     4.8680     2.5275     4.7077     4.4845 
   C  33    1.3898     0.8259     4.6039     1.7692     4.2897     4.5043 
   C  34    4.4538     5.0929     2.4126     5.0705     3.2300     1.4256 
   C  35    2.1215     2.6866     2.4786     3.1692     2.8779     1.4295 
   C  36    3.5440     4.0885     2.8181     4.5171     3.4989     1.4251 
   C  37    4.3634     5.0651     1.3570     4.5405     2.1436     1.4177 
   C  38    2.3811     1.7226     5.6341     2.6807     5.3031     5.5035 
   C  39    3.7025     3.4595     5.8152     2.6664     5.1653     6.3114 
   C  40    3.6239     4.2105     1.9777     2.6616     1.1707     3.2517 
   C  41    4.1711     4.3923     4.4649     2.6583     3.6543     5.4738 
   C  42    2.2349     2.6248     3.2918     3.5492     3.6706     2.1762 
   C  43    3.6106     4.0459     3.5532     4.7909     4.1750     2.1687 
   C  44    5.1898     5.8898     2.1111     5.3480     2.8342     2.1794 
   C  45    5.2559     5.9037     2.8952     5.7954     3.7159     2.1719 
   C  46    3.0476     3.3882     3.7625     4.3719     4.2590     2.4717 
   C  47    5.5888     6.2685     2.7855     5.9267     3.5615     2.4710 
   H  48    0.8220     0.6502     3.9032     1.2069     3.5923     3.8578 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3308     0.0000 
   C  15    3.1103     3.2468     0.0000 
   C  16    2.5150     2.8753     0.7046     0.0000 
   C  17    0.7726     2.0351     2.8819     2.2070     0.0000 
   C  18    1.5366     0.7690     3.9859     3.5671     2.3092     0.0000 
   C  19    0.7726     1.5375     3.8791     3.2874     1.3416     1.3288 
   C  20    2.0280     0.7625     3.1761     2.9640     2.6585     1.3256 
   C  21    4.3234     3.9617     1.6791     2.3370     4.3127     4.7264 
   C  22    5.0880     4.3687     3.0035     3.5807     5.2628     5.0732 
   C  23    1.3349     2.3083     4.3656     3.7197     1.5473     2.0345 
   C  24    1.3422     2.6730     3.5167     2.8176     0.7792     2.7817 
   C  25    2.6580     1.3272     3.8663     3.7071     3.3475     1.5333 
   C  26    2.3055     1.3333     4.5592     4.2085     3.0781     0.7689 
   C  27    3.1238     2.9556     0.7259     1.1933     3.0746     3.7218 
   C  28    2.7729     1.5401     4.5092     4.2710     3.5269     1.3328 
   C  29    1.5458     2.7791     4.2134     3.5257     1.3443     2.6688 
   C  30    1.9603     0.8986     2.7523     2.5622     2.5000     1.6039 
   C  31    4.8475     3.8313     3.6538     4.0511     5.2185     4.4195 
   C  32    2.2293     3.2949     2.4007     1.7382     1.5001     3.7302 
   C  33    1.3132     2.5133     2.7063     2.0038     0.5500     2.8457 
   C  34    5.7468     5.1251     3.3209     3.9720     5.8450     5.8478 
   C  35    3.6847     3.5333     0.8541     1.5231     3.5850     4.3007 
   C  36    5.0815     4.7793     2.2058     2.9075     5.0078     5.5453 
   C  37    5.2869     4.3909     3.6122     4.1181     5.5682     5.0325 
   C  38    2.0531     3.3692     3.5841     2.8846     1.3494     3.5411 
   C  39    2.0406     2.7761     5.1203     4.4837     2.3200     2.3084 
   C  40    3.3483     2.0318     4.0334     4.0056     3.9929     2.3041 
   C  41    2.7678     2.0323     5.2788     4.8893     3.5235     1.3291 
   C  42    3.9351     4.0356     0.8268     1.4680     3.6748     4.7857 
   C  43    5.2655     5.1617     2.1896     2.8750     5.0714     5.9299 
   C  44    6.0998     5.1597     4.3890     4.9226     6.3951     5.7709 
   C  45    6.4931     5.7885     4.1417     4.7904     6.6278     6.4859 
   C  46    4.7555     4.8423     1.6508     2.2669     4.4692     5.5975 
   C  47    6.6597     5.8129     4.6156     5.2173     6.8836     6.4608 
   H  48    1.0483     1.9744     2.2382     1.5731     0.6472     2.4468 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.3000     0.0000 
   C  21    5.0362     3.5609     0.0000 
   C  22    5.7062     3.7652     1.4295     0.0000 
   C  23    0.7708     3.0708     5.6536     6.4090     0.0000 
   C  24    1.5515     3.3555     5.0277     6.0258     1.3416     0.0000 
   C  25    2.7660     0.7675     4.0311     3.9808     3.5196     4.0002 
   C  26    2.0297     1.5359     5.0952     5.2405     2.6616     3.5324 
   C  27    3.8598     2.7304     1.2392     2.3890     4.4435     3.7893 
   C  28    2.6616     1.3333     4.7875     4.7442     3.3521     4.0796 
   C  29    1.3401     3.5245     5.6535     6.5567     0.7732     0.7762 
   C  30    2.3692     0.4260     3.1721     3.4769     3.1301     3.2384 
   C  31    5.3256     3.1074     2.4786     1.3937     6.0821     5.9969 
   C  32    2.8377     3.7448     4.0699     5.3074     2.8987     1.6158 
   C  33    1.8768     3.0776     4.2559     5.3229     1.9711     0.8222 
   C  34    6.4019     4.5550     1.6418     0.8317     7.0792     6.5879 
   C  35    4.4290     3.2753     0.8250     2.1847     4.9944     4.2714 
   C  36    5.8107     4.3829     0.8228     1.6529     6.4022     5.6909 
   C  37    5.8320     3.7071     2.1671     0.8054     6.5698     6.3452 
   C  38    2.3283     4.0079     5.2020     6.3258     2.0519     0.7768 
   C  39    1.3350     3.5203     6.3578     7.0381     0.7727     2.0471 
   C  40    3.5196     1.3344     3.8706     3.5586     4.2794     4.6840 
   C  41    2.2983     2.3013     5.8600     5.9879     2.7669     3.8498 
   C  42    4.7048     3.8950     1.4270     2.8565     5.1783     4.2710 
   C  43    6.0237     4.8635     1.4168     2.4696     6.5467     5.6896 
   C  44    6.6260     4.4520     2.8508     1.4214     7.3710     7.1725 
   C  45    7.1238     5.1708     2.4626     1.4220     7.8195     7.3786 
   C  46    5.5262     4.6607     1.6500     2.9788     5.9862     5.0333 
   C  47    7.2337     5.1353     2.9663     1.6461     7.9610     7.6526 
   H  48    1.7896     2.4518     3.6751     4.6690     2.1492     1.3628 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.3313     0.0000 
   C  27    3.3549     4.2061     0.0000 
   C  28    0.7706     0.7708     4.0501     0.0000 
   C  29    4.0703     3.3551     4.4167     4.0016     0.0000 
   C  30    1.1450     1.9283     2.3070     1.7584     3.4995     0.0000 
   C  31    3.0698     4.3984     2.9343     3.7781     6.3892     2.9575 
   C  32    4.5012     4.4908     2.9196     4.8348     2.3881     3.4565 
   C  33    3.7983     3.6140     3.0242     4.0319     1.5733     2.8658 
   C  34    4.8035     6.0489     2.8261     5.5693     7.1674     4.2447 
   C  35    3.8649     4.7698     0.5825     4.5805     4.9291     2.8563 
   C  36    4.8391     5.9177     1.9588     5.5995     6.3520     3.9950 
   C  37    3.7651     5.0807     2.9358     4.4969     6.8061     3.4955 
   C  38    4.6902     4.2981     3.9888     4.8211     1.3459     3.8398 
   C  39    3.8417     2.7700     5.1644     3.5237     1.3375     3.6542 
   C  40    0.7708     2.0346     3.4265     1.3313     4.8059     1.5676 
   C  41    2.0319     0.7654     4.9544     1.3307     3.5230     2.6909 
   C  42    4.5419     5.3299     1.1924     5.2237     4.9909     3.4691 
   C  43    5.3957     6.3787     2.2131     6.1377     6.3997     4.4534 
   C  44    4.4284     5.7581     3.7331     5.1269     7.6251     4.2717 
   C  45    5.3316     6.6203     3.6363     6.0821     7.9400     4.8947 
   C  46    5.2750     6.1230     1.9305     5.9795     5.7691     4.2368 
   C  47    5.1772     6.4996     4.0294     5.8951     8.1574     4.9155 
   H  48    3.1972     3.1952     2.4360     3.5145     1.9902     2.2025 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    5.6462     0.0000 
   C  33    5.4188     0.9625     0.0000 
   C  34    2.1457     5.7084     5.8436     0.0000 
   C  35    2.9995     3.2489     3.4811     2.4668     0.0000 
   C  36    2.9608     4.5861     4.8943     1.4197     1.4229     0.0000 
   C  37    0.7771     5.8026     5.7006     1.4210     2.8472     2.4582 
   C  38    6.4494     1.3034     1.0306     6.8148     4.4024     5.7900 
   C  39    6.6062     3.6430     2.7329     7.7369     5.7245     7.1216 
   C  40    2.4749     5.0242     4.4040     4.3903     3.8653     4.6395 
   C  41    5.0942     4.9963     4.0728     6.8010     5.5224     6.6826 
   C  42    3.7926     2.9996     3.4507     2.9653     0.8132     1.6501 
   C  43    3.7610     4.4104     4.8712     2.1675     1.6311     0.8167 
   C  44    1.3606     6.6200     6.5297     1.6515     3.5924     2.9671 
   C  45    2.4106     6.5276     6.6452     0.8208     3.2876     2.1727 
   C  46    4.1284     3.6666     4.2112     2.8524     1.4169     1.4327 
   C  47    2.1181     6.9490     6.9629     1.4290     3.7741     2.8487 
   H  48    4.7197     1.3206     0.7024     5.2254     2.9392     4.3621 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    6.7244     0.0000 
   C  39    7.1421     2.6835     0.0000 
   C  40    3.2183     5.3423     4.6125     0.0000 
   C  41    5.7970     4.6266     2.6575     2.6621     0.0000 
   C  42    3.5781     4.2561     5.9373     4.6131     6.0624     0.0000 
   C  43    3.2750     5.6781     7.2942     5.2793     7.1365     1.4250 
   C  44    0.8292     7.5532     7.9257     3.8097     6.4484     4.2778 
   C  45    1.6347     7.6241     8.4569     4.8334     7.3568     3.7692 
   C  46    3.7661     4.9551     6.7487     5.2783     6.8628     0.8243 
   C  47    1.4285     7.9698     8.5521     4.5917     7.2067     4.3560 
   H  48    5.0174     1.7310     2.9169     3.7599     3.7476     3.0380 

              C  43      C  44      C  45      C  46      C  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    3.7661     0.0000 
   C  45    2.8450     1.4211     0.0000 
   C  46    0.8292     4.3609     3.5907     0.0000 
   C  47    3.5814     0.8264     0.8189     4.2813     0.0000 
   H  48    4.4278     5.8465     6.0161     3.8398     6.3015     0.0000 




ATOMIC CHARGES
   C   1   -0.0016330751
   C   2   -0.0263711158
   C   3    0.0039231134
   C   4   -0.0283003558
   C   5    0.0186393501
   C   6    0.0070267236
   C   7    0.0004109316
   C   8    0.0035541848
   C   9    0.0077474640
   P  10   -0.0141759134
   S  11   -0.0955708949
   P  12   -0.0092963036
   C  13    0.0011555553
   C  14    0.0011555553
   C  15    0.0040501952
   C  16    0.0004633740
   C  17   -0.0037871058
   C  18   -0.0037871058
   C  19   -0.0037871058
   C  20   -0.0037871058
   C  21    0.0020823577
   C  22    0.0020823577
   C  23   -0.0221226242
   C  24   -0.0221226242
   C  25   -0.0221226242
   C  26   -0.0221226242
   C  27    0.0043601699
   C  28   -0.0085100197
   C  29   -0.0085100197
   C  30    0.0381389595
   C  31    0.0381896678
   C  32    0.0003270621
   C  33    0.0003270621
   C  34    0.0004977659
   C  35    0.0004977659
   C  36    0.0004977659
   C  37    0.0004977659
   C  38    0.0310177590
   C  39    0.0310177590
   C  40    0.0310177590
   C  41    0.0310177590
   C  42    0.0000405858
   C  43    0.0000405858
   C  44    0.0000405858
   C  45    0.0000405858
   C  46    0.0000025980
   C  47    0.0000025980
   H  48    0.0361428949


BOND ANGLES
   2    1    3   C2  Car  Car    138.757
   2    1    6   C2  Car  Car    113.544
   3    1    6  Car  Car  Car    107.699
   1    2    4  Car   C2   C2    130.028
   1    2    5  Car   C2   C3    141.370
   4    2    5   C2   C2   C3     88.602
   1    3    9  Car  Car  Car    107.904
   1    3   12  Car  Car    P    137.369
   9    3   12  Car  Car    P    114.727
   2    4    7   C2   C2   C3     94.698
   2    4   10   C2   C2    P    143.324
   7    4   10   C3   C2    P    121.978
   2    5    8   C2   C3   C3    112.885
   2    5   15   C2   C3   C3    132.215
   2    5   27   C2   C3   C3     77.406
   8    5   15   C3   C3   C3    114.899
   8    5   27   C3   C3   C3    169.709
  15    5   27   C3   C3   C3     54.809
   1    6   11  Car  Car   S2    108.524
   1    6   30  Car  Car   C3    108.072
  11    6   30   S2  Car   C3    143.404
   4    7   16   C2   C3   C3    120.695
   4    7   48   C2   C3   HC     85.828
   4    7    8   C2   C3   C3    135.407
  16    7   48   C3   C3   HC    153.477
   8    7   16   C3   C3   C3    103.897
   8    7   48   C3   C3   HC     49.580
   5    8   32   C3   C3   C3    139.924
   5    8   33   C3   C3   C3    148.767
   5    8    7   C3   C3   C3     19.222
  32    8   33   C3   C3   C3     71.309
   7    8   32   C3   C3   C3    159.147
   7    8   33   C3   C3   C3    129.544
   3    9   31  Car  Car   C3    125.603
   3    9   11  Car  Car   S2    107.412
  11    9   31   S2  Car   C3    126.985
   4   10   13   C2    P  Car    116.896
   4   10   14   C2    P  Car    122.781
  13   10   14  Car    P  Car    120.324
   6   11    9  Car   S2  Car    108.461
   3   12   21  Car    P  Car    119.861
   3   12   22  Car    P  Car    119.670
  21   12   22  Car    P  Car    120.469
  10   13   17    P  Car  Car    119.744
  10   13   19    P  Car  Car    119.744
  17   13   19  Car  Car  Car    120.512
  10   14   18    P  Car  Car    119.781
  10   14   20    P  Car  Car    120.324
  18   14   20  Car  Car  Car    119.896
   5   15   16   C3   C3   C3     44.841
   7   16   15   C3   C3   C3    143.380
  13   17   24  Car  Car  Car    119.744
  14   18   26  Car  Car  Car    120.205
  13   19   23  Car  Car  Car    119.744
  14   20   25  Car  Car  Car    120.324
  12   21   35    P  Car  Car    120.469
  12   21   36    P  Car  Car    120.109
  35   21   36  Car  Car  Car    119.422
  12   22   34    P  Car  Car    118.747
  12   22   37    P  Car  Car    120.810
  34   22   37  Car  Car  Car    120.443
  19   23   39  Car  Car   C3    119.747
  19   23   29  Car  Car  Car    120.439
  29   23   39  Car  Car   C3    119.814
  17   24   29  Car  Car  Car    119.590
  17   24   38  Car  Car   C3    120.272
  29   24   38  Car  Car   C3    120.138
  20   25   28  Car  Car  Car    120.197
  20   25   40  Car  Car   C3    120.324
  28   25   40  Car  Car   C3    119.479
  18   26   41  Car  Car   C3    120.049
  18   26   28  Car  Car  Car    119.899
  28   26   41  Car  Car   C3    120.052
  25   28   26  Car  Car  Car    119.479
  23   29   24  Car  Car  Car    119.971
  22   34   45  Car  Car  Car    118.747
  21   35   42  Car  Car  Car    121.161
  21   36   43  Car  Car  Car    119.566
  22   37   44  Car  Car  Car    120.810
  35   42   46  Car  Car  Car    119.812
  36   43   46  Car  Car  Car    121.012
  37   44   47  Car  Car  Car    119.273
  34   45   47  Car  Car  Car    121.264
  42   46   43  Car  Car  Car    119.028
  44   47   45  Car  Car  Car    119.463


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


CHIRAL ATOMS
  41   26   28   25    179.974
  41   26   28   25    179.974