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(-)-2,3-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-[3,5-bis(trifluoromethyl)phenyl]
(-)-2,3-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-[3,5-bis(trifluoromethyl)phenyl]
ID: BP-12246
Supplier:BroadPharm

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SMILES:C1=CCCC=CCC1.[Rh+].C1(=C(C(=O)N(C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P1[C@@H](CC[C@H]1C)C)P1[C@@H](CC[C@H]1C)C.[B-](F)(F)(F)F	
FORMULA: C32H39BF10NO2P2Rh
MASS: 835.3056
EXACT MASS: 835.1444444
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.9622     0.0000 
   C   3    0.7366     1.3500     0.0000 
   C   4    1.3200     0.7593     0.9127     0.0000 
   C   5    1.5148     1.3462     0.8317     1.3779     0.0000 
   C   6    2.0962     0.8257     1.3624     1.3244     0.8500     0.0000 
   C   7    0.8507     1.6709     0.4319     1.3341     0.7235     1.4768 
   C   8    1.3580     0.8709     0.6277     0.8420     0.5471     0.7388 
  Rh   9    3.3842     2.8809     2.7783     3.2448     1.9602     2.0555 
   C  10    4.1381     3.8507     3.6100     4.1698     2.8311     3.0269 
   C  11    4.3292     3.6458     3.7064     4.1006     2.8790     2.8329 
   N  12    5.4587     4.9660     4.8989     5.3808     4.0935     4.1461 
   C  13    4.9198     4.6973     4.4265     5.0128     3.6643     3.8729 
   C  14    5.1766     4.4276     4.5524     4.9204     3.7237     3.6301 
   P  15    4.1542     3.1423     3.4671     3.6969     2.6432     2.3774 
   P  16    3.6302     3.6910     3.1949     3.8764     2.4990     2.9004 
   C  17    6.2375     5.7442     5.6863     6.1694     4.8830     4.9271 
   C  18    8.1330     7.3051     7.5138     7.8505     6.6846     6.5387 
   C  19    7.8003     7.6538     7.3616     7.9776     6.6215     6.8282 
   C  20    7.5666     6.8938     6.9804     7.3883     6.1603     6.1000 
   C  21    7.3857     7.0756     6.8949     7.4515     6.1221     6.2520 
   C  22    6.5764     6.2896     6.0856     6.6502     5.3155     5.4645 
   C  23    6.7789     6.0843     6.1823     6.5793     5.3594     5.2900 
   C  24    7.8601     7.3689     7.3221     7.8078     6.5220     6.5564 
   O  25    5.1987     5.2413     4.7933     5.4708     4.0954     4.4294 
   O  26    5.7090     4.7166     5.0417     5.2914     4.2117     3.9696 
   C  27    3.9720     4.3652     3.6677     4.4456     3.0847     3.6139 
   C  28    4.7988     3.5197     4.0826     4.1656     3.2882     2.8521 
   C  29    2.7903     3.0089     2.3745     3.1038     1.7328     2.2738 
   C  30    3.4445     2.3031     2.7296     2.8765     1.9350     1.5523 
   F  31    8.9322     8.0749     8.3097     8.6331     7.4798     7.3173 
   F  32    7.4813     7.5331     7.1043     7.7857     6.4111     6.7136 
   F  33    8.5403     8.2875     8.0738     8.6524     7.3131     7.4633 
   F  34    7.9838     6.9788     7.3270     7.5749     6.4958     6.2511 
   F  35    8.8044     8.0716     8.2101     8.5919     7.3865     7.2910 
   F  36    8.6024     8.4734     8.1742     8.7966     7.4387     7.6478 
   C  37    3.7678     2.2155     3.0312     2.9189     2.3480     1.6839 
   C  38    4.6039     3.0549     3.8680     3.7683     3.1522     2.5316 
   C  39    2.6753     3.4220     2.4768     3.3342     2.0761     2.7996 
   C  40    3.4547     4.2188     3.2933     4.1523     2.8767     3.5595 
   C  41    5.5553     4.3022     4.8466     4.9497     4.0411     3.6346 
   C  42    2.3357     2.2340     1.7800     2.3970     1.0236     1.4873 
   C  43    4.7394     5.0965     4.4381     5.2066     3.8389     4.3251 
   C  44    2.6776     1.8436     1.9812     2.2722     1.1628     1.0187 
   B  45    1.4509     1.8986     1.6595     1.2021     2.4121     2.5240 
   F  46    1.7317     2.6946     2.2010     1.9673     3.0184     3.2633 
   F  47    0.6500     1.8888     1.0728     1.1374     1.9016     2.2704 
   F  48    1.5637     1.1385     1.3895     0.5772     1.9514     1.8508 
   F  49    2.2409     2.2338     2.3715     1.7058     3.0501     2.9867 

              C   7      C   8     Rh   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8300     0.0000 
  Rh   9    2.5336     2.4213     0.0000 
   C  10    3.3036     3.3324     0.9795     0.0000 
   C  11    3.4786     3.3036     0.9494     0.8300     0.0000 
   N  12    4.6165     4.5613     2.1402     1.3376     1.3345     0.0000 
   C  13    4.1003     4.1735     1.8200     0.8477     1.3500     0.8127 
   C  14    4.3260     4.1367     1.7942     1.3500     0.8477     0.8045 
   P  15    3.3242     2.9694     1.0863     1.5338     0.7860     2.0271 
   P  16    2.8359     3.0380     1.1236     0.7622     1.5053     2.0169 
   C  17    5.3982     5.3511     2.9302     2.1024     2.1004     0.7900 
   C  18    7.2824     7.0866     4.7489     4.1010     3.8083     2.7821 
   C  19    7.0111     7.1373     4.7730     3.8128     4.1012     2.7858 
   C  20    6.7196     6.5956     4.2022     3.4627     3.2919     2.1251 
   C  21    6.5701     6.6185     4.2120     3.2911     3.4595     2.1251 
   C  22    5.7601     5.8153     3.4167     2.4847     2.7039     1.3842 
   C  23    5.9301     5.7891     3.4046     2.7080     2.4858     1.3842 
   C  24    7.0260     6.9910     4.5702     3.7226     3.7238     2.4300 
   O  25    4.4257     4.6301     2.4300     1.4719     2.1249     1.4327 
   O  26    4.8659     4.5621     2.3947     2.1335     1.4787     1.4327 
   C  27    3.2645     3.6316     1.9703     1.4271     2.2508     2.3599 
   C  28    3.9986     3.5277     1.9172     2.2598     1.4354     2.3536 
   C  29    2.0026     2.2798     1.1385     1.4409     1.9393     2.7743 
   C  30    2.6492     2.1875     1.1017     1.9616     1.4536     2.7817 
   F  31    8.0815     7.8760     5.5479     4.8983     4.6057     3.5741 
   F  32    6.7289     6.9444     4.6734     3.6940     4.1340     2.9064 
   F  33    7.7370     7.8166     5.4187     4.4845     4.6739     3.3394 
   F  34    7.1365     6.8523     4.6242     4.1223     3.6763     2.8928 
   F  35    7.9563     7.8105     5.4324     4.7055     4.5100     3.3679 
   F  36    7.8197     7.9559     5.5928     4.6328     4.9102     3.5867 
   C  37    3.0647     2.4183     1.9387     2.7551     2.1318     3.3954 
   C  38    3.8749     3.2620     2.3002     2.8935     2.1205     3.1840 
   C  39    2.0501     2.5919     1.9745     2.0961     2.7215     3.3647 
   C  40    2.8651     3.4015     2.3605     2.1200     2.8903     3.1977 
   C  41    4.7422     4.3027     2.4907     2.5653     1.7616     2.2171 
   C  42    1.4885     1.5567     1.0645     1.8300     2.0136     3.1297 
   C  43    4.0360     4.3859     2.5212     1.7366     2.5417     2.2145 
   C  44    1.8647     1.4968     1.0439     2.0220     1.8302     3.1311 
   B  45    2.0460     1.9483     4.3611     5.2417     5.2520     6.5004 
   F  46    2.5110     2.6225     4.9767     5.8046     5.8961     7.0998 
   F  47    1.3718     1.5667     3.8505     4.6657     4.7790     5.9655 
   F  48    1.8212     1.4191     3.8166     4.7461     4.6605     5.9494 
   F  49    2.7821     2.5371     4.9505     5.8694     5.8004     7.0863 

              C  13      C  14      P  15      P  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3300     0.0000 
   P  15    2.1360     1.3352     0.0000 
   P  16    1.3270     2.1121     2.0600     0.0000 
   C  17    1.4182     1.4135     2.7354     2.7279     0.0000 
   C  18    3.5328     2.9614     4.1647     4.7990     2.1346     0.0000 
   C  19    2.9662     3.5293     4.8127     4.1755     2.1357     2.7700 
   C  20    2.8197     2.4702     3.7663     4.1215     1.4016     0.8062 
   C  21    2.4701     2.8149     4.1298     3.7645     1.4016     2.1181 
   C  22    1.6601     2.1396     3.4112     2.9585     0.8026     2.4063 
   C  23    2.1460     1.6603     2.9608     3.4011     0.8026     1.3979 
   C  24    2.9644     2.9666     4.3002     4.2906     1.6400     1.4001 
   O  25    0.7971     2.0975     2.9076     1.6008     1.7253     3.8283 
   O  26    2.1074     0.8065     1.5959     2.8907     1.7253     2.6002 
   C  27    1.5513     2.6946     2.8809     0.8477     2.9236     5.0575 
   C  28    2.7001     1.5522     0.8317     2.8618     2.9158     3.9148 
   C  29    2.1487     2.7050     2.2247     0.8400     3.5210     5.5415 
   C  30    2.7237     2.1538     0.8400     2.2247     3.5268     5.0023 
   F  31    4.3105     3.7583     4.9403     5.5898     2.8993     0.8006 
   F  32    2.8615     3.7024     4.8936     3.9162     2.4216     3.4907 
   F  33    3.6498     4.0126     5.3363     4.9101     2.6013     2.5556 
   F  34    3.6972     2.8454     3.8846     4.8641     2.4150     0.8112 
   F  35    4.0478     3.6741     4.9302     5.3586     2.6318     0.8393 
   F  36    3.7860     4.3100     5.6100     4.9839     2.9011     3.0952 
   C  37    3.4655     2.6700     1.3706     3.0622     4.0831     5.2883 
   C  38    3.4531     2.3902     1.3598     3.3775     3.7670     4.6755 
   C  39    2.6343     3.4303     3.0607     1.3521     4.0518     6.1451 
   C  40    2.3976     3.4544     3.3999     1.3851     3.7828     5.9159 
   C  41    2.7742     1.4572     1.4500     3.2668     2.5902     3.2268 
   C  42    2.6509     2.8562     2.0026     1.4825     3.9137     5.8028 
   C  43    1.4416     2.7564     3.2703     1.4436     2.5940     4.7000 
   C  44    2.8639     2.6492     1.4865     1.9953     3.9148     5.5913 
   B  45    6.0697     6.0840     4.8877     4.8539     7.2903     9.0288 
   F  46    6.6100     6.7386     5.5915     5.3428     7.8868     9.6970 
   F  47    5.4700     5.6247     4.5180     4.2063     6.7514     8.5859 
   F  48    5.5896     5.4730     4.2273     4.4504     6.7371     8.3895 
   F  49    6.7093     6.6125     5.3593     5.5370     7.8746     9.5236 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1102     0.0000 
   C  21    0.8026     1.3800     0.0000 
   C  22    1.4016     1.6002     0.8100     0.0000 
   C  23    2.4028     0.8100     1.6002     1.3800     0.0000 
   C  24    1.3700     0.8163     0.7992     1.4055     1.4152     0.0000 
   O  25    2.6103     3.0483     2.3180     1.5700     2.5267     2.9753 
   O  26    3.8278     2.3180     3.0483     2.5267     1.5700     2.9848 
   C  27    3.9358     4.3128     3.6810     2.9216     3.6860     4.3219 
   C  28    5.0511     3.6715     4.3047     3.6787     2.9124     4.3213 
   C  29    5.0129     4.8982     4.6018     3.7944     4.1488     5.1108 
   C  30    5.5549     4.6033     4.9052     4.1571     3.7962     5.1188 
   F  31    3.1385     1.5109     2.6253     3.0678     2.1913     1.8317 
   F  32    0.8013     2.7701     1.3901     1.6190     2.8917     2.1083 
   F  33    0.8194     2.0912     1.2146     2.0026     2.6284     1.2764 
   F  34    3.4953     1.4000     2.7800     2.8928     1.6125     2.1436 
   F  35    2.5777     1.2428     2.1273     2.6633     2.0279     1.3288 
   F  36    0.8201     2.5854     1.5060     2.2064     3.0470     1.7710 
   C  37    6.1792     5.0016     5.4834     4.7785     4.2170     5.6009 
   C  38    5.9019     4.4902     5.1568     4.5252     3.7479     5.1610 
   C  39    5.2684     5.4521     4.9702     4.1854     4.7477     5.5627 
   C  40    4.7069     5.1730     4.5088     3.7659     4.5401     5.1698 
   C  41    4.6932     3.0859     3.9104     3.3900     2.3924     3.8025 
   C  42    5.6012     5.2313     5.1166     4.3079     4.4435     5.5459 
   C  43    3.2561     3.9174     3.0992     2.4029     3.3933     3.8028 
   C  44    5.8123     5.1161     5.2335     4.4460     4.3073     5.5483 
   B  45    9.0157     8.5439     8.5326     7.7249     7.7374     8.9302 
   F  46    9.5180     9.1783     9.0801     8.2701     8.3779     9.5215 
   F  47    8.3818     8.0523     7.9401     7.1301     7.2548     8.3845 
   F  48    8.5547     7.9428     8.0257     7.2254     7.1331     8.3743 
   F  49    9.6706     9.0824     9.1551     8.3524     8.2727     9.5126 

              O  25      O  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   O  25    0.0000 
   O  26    2.8400     0.0000 
   C  27    1.3631     3.5004     0.0000 
   C  28    3.4967     1.3536     3.6600     0.0000 
   C  29    2.4232     3.4155     1.3580     3.0549     0.0000 
   C  30    3.4298     2.4200     3.0700     1.3543     2.0600     0.0000 
   F  31    4.5575     3.3593     5.8200     4.6428     6.3391     5.7745 
   F  32    2.3160     4.1447     3.5289     5.2544     4.7303     5.5666 
   F  33    3.3803     4.1702     4.7248     5.4696     5.7501     6.1181 
   F  34    4.1372     2.2902     5.2485     3.4897     5.5361     4.6988 
   F  35    4.2041     3.3971     5.5109     4.7298     6.1403     5.7701 
   F  36    3.4048     4.5476     4.7056     5.8104     5.8190     6.3635 
   C  37    4.2061     2.7013     3.9080     1.3800     2.8637     0.8382 
   C  38    4.2406     2.1791     4.2152     0.8521     3.3750     1.3536 
   C  39    2.6701     4.1794     1.3400     3.8917     0.8382     2.8709 
   C  40    2.1973     4.2500     0.8602     4.2202     1.3668     3.3925 
   C  41    3.5528     0.8668     3.9911     0.7843     3.6135     2.1185 
   C  42    3.0738     3.4483     2.1336     2.7806     0.7864     1.5593 
   C  43    0.8721     3.5461     0.7716     3.9757     2.1062     3.6120 
   C  44    3.4537     3.0706     2.7830     2.1346     1.5498     0.7940 
   B  45    6.4528     6.4835     5.3102     5.3675     4.0335     4.0741 
   F  46    6.9230     7.1847     5.7034     6.1154     4.5052     4.7975 
   F  47    5.7914     6.1018     4.5941     5.0944     3.3704     3.7521 
   F  48    6.0463     5.8165     5.0050     4.6503     3.6705     3.3965 
   F  49    7.1375     6.9439     6.0392     5.7507     4.7339     4.5248 

              F  31      F  32      F  33      F  34      F  35      F  36
              ------------------------------------------------------------------
   F  31    0.0000 
   F  32    3.9166     0.0000 
   F  33    2.7200     1.5364     0.0000 
   F  34    1.2337     4.1701     3.3509     0.0000 
   F  35    0.5908     3.3662     2.1301     1.5608     0.0000 
   F  36    3.2704     1.2739     0.5515     3.8833     2.6801     0.0000 
   C  37    6.0221     6.2610     6.6825     4.8669     6.0963     6.9721 
   C  38    5.3707     6.0900     6.3198     4.1769     5.5038     6.6625 
   C  39    6.9325     4.8669     6.0492     6.2143     6.6821     6.0440 
   C  40    6.6800     4.2274     5.5107     6.0904     6.3697     5.4491 
   C  41    3.9226     5.0062     5.0147     2.7400     4.0577     5.4054 
   C  42    6.6028     5.3888     6.3006     5.6886     6.4687     6.4176 
   C  43    5.4248     2.7900     4.0627     5.0006     5.0585     3.9989 
   C  44    6.3797     5.7155     6.4446     5.3603     6.3225     6.6316 
   B  45    9.8155     8.7636     9.7195     8.7702     9.7580     9.8298 
   F  46   10.4898     9.2117    10.2478     9.4748    10.4048    10.3238 
   F  47    9.3814     8.0874     9.1088     8.3900     9.2826     9.1892 
   F  48    9.1676     8.3615     9.2277     8.0918     9.1397     9.3737 
   F  49   10.2990     9.4532    10.3537     9.2118    10.2775    10.4883 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    0.8521     0.0000 
   C  39    3.6501     4.2022     0.0000 
   C  40    4.2136     4.6600     0.8184     0.0000 
   C  41    2.1359     1.4500     4.4335     4.6518     0.0000 
   C  42    2.2727     2.9125     1.4160     2.1067     3.4525     0.0000 
   C  43    4.4383     4.6299     2.0863     1.4517     4.1700     2.8632 
   C  44    1.4106     2.1064     2.2761     2.9156     2.8796     0.8700 
   B  45    4.1060     4.9506     4.0659     4.8666     6.1517     3.4190 
   F  46    4.8862     5.7350     4.3985     5.1611     6.8976     3.9761 
   F  47    3.9466     4.7977     3.3134     4.1000     5.8689     2.8385 
   F  48    3.3537     4.1905     3.8601     4.6780     5.4340     2.9727 
   F  49    4.4212     5.2376     4.8237     5.6312     6.5315     4.0730 

              C  43      C  44      B  45      F  46      F  47      F  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    3.4389     0.0000 
   B  45    6.0818     3.4380     0.0000 
   F  46    6.4700     4.1169     0.8132     0.0000 
   F  47    5.3641     3.0327     0.8132     1.1400     0.0000 
   F  48    5.7691     2.8303     0.7921     1.6051     1.1300     0.0000 
   F  49    6.8095     3.9702     0.7921     1.1300     1.6051     1.1400 

              F  49
              -----------
   F  49    0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
  Rh   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   N  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   P  15    0.0000000000
   P  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   O  25    0.0000000000
   O  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   F  31    0.0000000000
   F  32    0.0000000000
   F  33    0.0000000000
   F  34    0.0000000000
   F  35    0.0000000000
   F  36    0.0000000000
   C  37    0.0000000000
   C  38    0.0000000000
   C  39    0.0000000000
   C  40    0.0000000000
   C  41    0.0000000000
   C  42    0.0000000000
   C  43    0.0000000000
   C  44    0.0000000000
   B  45    0.0000000000
   F  46    0.0000000000
   F  47    0.0000000000
   F  48    0.0000000000
   F  49    0.0000000000


BOND ANGLES
   3    1    7   C2   C2   C3     30.506
   4    2    6   C2   C2   C3    113.293
   1    3    5   C2   C2   C3    149.915
   2    4    8   C2   C2   C3     65.660
   3    5    6   C2   C3   C3    108.217
   2    6    5   C2   C3   C3    106.899
   1    7    8   C2   C3   C3    107.796
   4    8    7   C2   C3   C3    105.852
  11   10   13   C2   C2   C2    107.152
  11   10   16   C2   C2    P    141.927
  13   10   16   C2   C2    P    110.920
  10   11   14   C2   C2   C2    107.152
  10   11   15   C2   C2    P    143.276
  14   11   15   C2   C2    P    109.572
  13   12   14   C2  Nam   C2    110.652
  14   12   17   C2  Nam  Car    124.875
  13   12   17   C2  Nam  Car    124.472
  12   13   25  Nam   C2   O2    125.729
  10   13   25   C2   C2   O2    126.951
  10   13   12   C2   C2  Nam    107.320
  12   14   26  Nam   C2   O2    125.566
  11   14   26   C2   C2   O2    126.711
  11   14   12   C2   C2  Nam    107.723
  28   15   30   C3    P   C3    108.217
  11   15   28   C2    P   C3    125.059
  11   15   30   C2    P   C3    126.724
  27   16   29   C3    P   C3    107.152
  10   16   27   C2    P   C3    124.775
  10   16   29   C2    P   C3    128.073
  22   17   23  Car  Car  Car    118.562
  12   17   22  Nam  Car  Car    120.719
  12   17   23  Nam  Car  Car    120.719
  31   18   34    F   C3    F     99.886
  31   18   35    F   C3    F     42.147
  20   18   31  Car   C3    F    140.217
  34   18   35    F   C3    F    142.033
  20   18   34  Car   C3    F    119.897
  20   18   35  Car   C3    F     98.070
  32   19   33    F   C3    F    142.874
  32   19   36    F   C3    F    103.563
  21   19   32  Car   C3    F    120.157
  33   19   36    F   C3    F     39.311
  21   19   33  Car   C3    F     96.969
  21   19   36  Car   C3    F    136.280
  18   20   24   C3  Car  Car    119.291
  23   20   24  Car  Car  Car    120.964
  18   20   23   C3  Car  Car    119.745
  22   21   24  Car  Car  Car    121.701
  19   21   22   C3  Car  Car    120.719
  19   21   24   C3  Car  Car    117.580
  17   22   21  Car  Car  Car    120.719
  17   23   20  Car  Car  Car    120.719
  20   24   21  Car  Car  Car    117.335
  16   27   40    P   C3   C3    108.385
  16   27   43    P   C3   C3    126.057
  40   27   43   C3   C3   C3    125.558
  15   28   38    P   C3   C3    107.711
  15   28   41    P   C3   C3    127.576
  38   28   41   C3   C3   C3    124.713
  16   29   39    P   C3   C3    107.354
  16   29   42    P   C3   C3    131.392
  39   29   42   C3   C3   C3    121.254
  15   30   37    P   C3   C3    109.516
  15   30   44    P   C3   C3    130.914
  37   30   44   C3   C3   C3    119.570
  30   37   38   C3   C3   C3    106.413
  28   38   37   C3   C3   C3    108.143
  29   39   40   C3   C3   C3    111.196
  27   40   39   C3   C3   C3    105.912
  46   45   47    F   B3    F     89.004
  46   45   48    F   B3    F    178.479
  46   45   49    F   B3    F     89.475
  47   45   48    F   B3    F     89.475
  47   45   49    F   B3    F    178.479
  48   45   49    F   B3    F     92.046


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


CHIRAL ATOMS
   4    2    6    5      0.026
   4    2    6    5      0.026
   4    2    6    5      0.026
   4    2    6    5      0.026
   4    2    6    5      0.026
   4    2    6    5      0.026