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(+)-1-Benzyl-[(3R,4R)-bis(diphenylphosphino)]pyrrolidine(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
(+)-1-Benzyl-[(3R,4R)-bis(diphenylphosphino)]pyrrolidine(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
ID: BP-12244
CAS:99143-48-3
Supplier:BroadPharm

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SMILES:[C@@H]1([C@H](P(c2ccccc2)c2ccccc2)CN(C1)Cc1ccccc1)P(c1ccccc1)c1ccccc1.[B-](F)(F)(F)F.[Rh+].C1C[CH][CH]CC[CH][CH]1	
FORMULA: C43H45BF4NP2Rh
MASS: 827.4817
EXACT MASS: 827.2111460
TOTAL SPIN: 5
INTERATOMIC DISTANCES

              C   1      C   2      P   3      P   4      N   5      B   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7375     0.0000 
   P   3    1.8784     2.4724     0.0000 
   P   4    2.5954     2.0026     3.6009     0.0000 
   N   5    1.2046     1.2109     2.9822     3.1150     0.0000 
   B   6    2.5385     2.0033     4.4125     2.8986     1.7039     0.0000 
   C   7    0.7340     1.1867     2.2881     3.1849     0.7335     2.3906 
   C   8    1.2104     0.7433     3.0830     2.3903     0.7735     1.3296 
   C   9    2.3924     2.8437     0.7935     3.5203     3.5740     4.8438 
   C  10    3.2010     2.5290     4.3636     0.7833     3.5007     2.8782 
   C  11    2.9126     2.4689     3.4784     0.8121     3.6615     3.6709 
   C  12    2.4039     3.0842     0.8099     4.3895     3.3459     4.9176 
   C  13    2.0114     2.0152     3.6873     3.8127     0.8292     1.7150 
   F  14    1.7855     1.2450     3.6538     2.4630     1.1308     0.7631 
   F  15    2.5449     2.1997     4.4001     3.4995     1.4506     0.7543 
   F  16    3.2850     2.7521     5.1612     3.4371     2.3772     0.7513 
   F  17    2.7391     2.0701     4.5417     2.3735     2.1967     0.7602 
   C  18    2.4203     2.6360     3.7999     4.5492     1.4400     2.5343 
  Rh  19    1.2665     1.2308     1.8142     1.7945     2.3427     3.1609 
   C  20    3.7313     3.2682     4.2034     1.4027     4.4456     4.2854 
   C  21    2.6400     2.3785     2.8427     1.3641     3.5856     3.9362 
   C  22    2.3412     3.0738     1.3436     4.6555     3.0504     4.7155 
   C  23    3.1711     3.8283     1.4010     4.9720     4.1364     5.6974 
   C  24    3.1694     3.6418     1.3968     4.2186     4.3330     5.6406 
   C  25    3.9436     3.2936     4.9603     1.3866     4.2851     3.5896 
   C  26    3.2032     2.4729     4.6464     1.3583     3.2146     2.2559 
   C  27    2.3069     2.5612     1.3445     2.8368     3.5077     4.5418 
   C  28    2.2430     2.6748     3.2567     4.6729     1.6482     3.1172 
   C  29    3.2298     3.3944     4.5922     5.2416     2.1837     2.9117 
   C  30    3.2532     3.0949     3.0316     2.0859     4.2853     4.7208 
   C  31    3.7441     4.1159     2.1207     4.3336     4.9394     6.1144 
   C  32    4.5699     3.8808     5.7046     2.1054     4.7635     3.8134 
   C  33    3.9621     3.2254     5.4538     2.1033     3.8346     2.5890 
   C  34    3.0529     3.2018     2.0957     3.0013     4.2373     5.1187 
   C  35    3.1001     3.8376     2.1236     5.4803     3.6512     5.3500 
   C  36    3.7677     4.4667     2.1503     5.7502     4.6031     6.2390 
   C  37    4.1743     3.8082     4.3228     2.1042     5.0126     5.0028 
   C  38    3.7839     4.0548     4.9100     5.9666     2.8617     3.7270 
   C  39    3.0009     3.4961     3.6876     5.4986     2.5009     3.9224 
   C  40    3.6908     3.9268     2.3813     3.7986     4.8932     5.8795 
   C  41    4.0077     3.7727     3.8354     2.3992     4.9802     5.2285 
   C  42    3.7241     4.4549     2.4103     5.9540     4.3847     6.0717 
   C  43    3.6850     4.0983     4.4997     6.0839     2.9916     4.1762 
   C  44    4.5772     3.8513     5.9237     2.3791     4.5683     3.3858 
   C  45    2.1717     2.0501     2.2399     1.6553     3.2200     3.8197 
   C  46    2.7150     2.5353     2.6987     1.6825     3.7279     4.1858 
   C  47    2.5210     2.6184     1.8862     2.4811     3.6855     4.5226 
   C  48    2.1081     2.3902     1.1842     2.7973     3.3110     4.3809 
   C  49    2.1545     1.7873     2.7636     0.9271     2.9978     3.2891 
   C  50    1.4468     1.9124     0.6917     2.9094     2.6387     3.9045 
   C  51    1.5917     1.8364     1.2228     2.4275     2.7856     3.8279 
   C  52    1.6133     1.3118     2.3501     1.2514     2.5162     3.0216 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2083     0.0000 
   C   9    2.9305     3.5347     0.0000 
   C  10    3.7067     2.7325     4.3033     0.0000 
   C  11    3.5889     3.0006     3.2218     1.3791     0.0000 
   C  12    2.6139     3.6035     1.3651     5.1431     4.2880     0.0000 
   C  13    1.4042     1.4255     4.3322     4.0977     4.4195     3.9409 
   F  14    1.7263     0.5760     4.0817     2.6386     3.1701     4.1791 
   F  15    2.1839     1.4564     4.9335     3.5719     4.2306     4.7960 
   F  16    3.0914     2.0786     5.5942     3.2700     4.2375     5.6522 
   F  17    2.7870     1.5910     4.8596     2.2128     3.1793     5.1391 
   C  18    1.6983     2.1695     4.5247     4.8902     5.0989     3.8801 
  Rh  19    2.0002     1.9723     1.8710     2.5501     1.8186     2.5956 
   C  20    4.4030     3.7564     3.8566     1.5919     0.8191     5.0115 
   C  21    3.3635     3.0329     2.5064     2.0697     0.7539     3.6493 
   C  22    2.3295     3.4585     2.0533     5.3697     4.6773     0.7584 
   C  23    3.4046     4.3776     1.5881     5.7437     4.7693     0.7906 
   C  24    3.6638     4.3278     0.7987     5.0003     3.8291     1.5890 
   C  25    4.4769     3.5170     4.8045     0.7846     1.6285     5.7577 
   C  26    3.5709     2.4485     4.7139     0.8045     2.1069     5.3821 
   C  27    2.9688     3.2982     0.7904     3.6173     2.4617     2.0789 
   C  28    1.5289     2.4190     4.0242     5.1257     5.1150     3.2121 
   C  29    2.5129     2.8526     5.3287     5.5136     5.8353     4.6200 
   C  30    3.9870     3.7796     2.5045     2.7136     1.3347     3.7997 
   C  31    4.3100     4.8373     1.3821     5.0951     3.8108     2.3932 
   C  32    5.0427     3.9904     5.5772     1.3774     2.4127     6.4948 
   C  33    4.2690     3.0959     5.5213     1.3996     2.7784     6.1837 
   C  34    3.7418     3.9449     1.3877     3.7428     2.4280     2.7525 
   C  35    2.9681     4.1506     2.7572     6.1870     5.5070     1.3922 
   C  36    3.8737     4.9468     2.4166     6.5140     5.5815     1.3949 
   C  37    4.8818     4.3679     3.8471     2.3645     1.3697     5.1110 
   C  38    3.0500     3.5801     5.6815     6.2803     6.5201     4.8049 
   C  39    2.3228     3.2714     4.4793     5.9709     5.9057     3.4595 
   C  40    4.3375     4.6684     1.5885     4.5302     3.1922     2.8605 
   C  41    4.7381     4.4147     3.2714     2.8512     1.5876     4.5922 
   C  42    3.6812     4.8352     2.8727     6.6914     5.8866     1.6009 
   C  43    2.9708     3.7593     5.2902     6.4914     6.5520     4.2728 
   C  44    4.9520     3.8123     5.8970     1.5963     2.8848     6.6863 
   C  45    2.9054     2.7633     1.9500     2.4273     1.2733     3.0479 
   C  46    3.4474     3.2209     2.2906     2.3888     1.0545     3.4954 
   C  47    3.2305     3.3603     1.3474     3.2442     1.9971     2.6395 
   C  48    2.7633     3.1225     0.7417     3.5804     2.4804     1.9473 
   C  49    2.8509     2.4066     2.6098     1.7067     0.7803     3.5684 
   C  50    2.0263     2.5891     0.9490     3.6722     2.8132     1.4874 
   C  51    2.2792     2.5699     1.1355     3.2053     2.2556     2.0326 
   C  52    2.3188     1.9917     2.3271     2.0161     1.3204     3.1385 

              C  13      F  14      F  15      F  16      F  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   F  14    1.4883     0.0000 
   F  15    1.1245     1.0709     0.0000 
   F  16    2.1935     1.5144     1.0708     0.0000 
   F  17    2.4004     1.0708     1.5144     1.0709     0.0000 
   C  18    0.8378     2.3150     1.8776     2.9384     3.2354     0.0000 
  Rh  19    3.1716     2.4301     3.4273     3.8912     3.0497     3.6715 
   C  20    5.1816     3.8645     4.9014     4.7792     3.7083     5.8855 
   C  21    4.3932     3.3281     4.3972     4.5777     3.5631     4.9862 
   C  22    3.5229     4.0189     4.4834     5.4208     5.0434     3.3305 
   C  23    4.7248     4.9536     5.5865     6.4353     5.8942     4.6290 
   C  24    5.0677     4.8780     5.7142     6.3913     5.6561     5.1957 
   C  25    4.8761     3.4078     4.3061     3.9034     2.8822     5.6728 
   C  26    3.6848     2.1969     2.9923     2.5416     1.5272     4.5110 
   C  27    4.3179     3.7972     4.7481     5.2789     4.4432     4.6511 
   C  28    1.4292     2.7286     2.5520     3.6222     3.7487     0.8167 
   C  29    1.4292     2.8809     2.1717     3.1345     3.6617     0.8167 
   C  30    5.1054     4.1016     5.1679     5.3640     4.3462     5.6523 
   C  31    5.7093     5.3605     6.2659     6.8578     6.0418     5.9029 
   C  32    5.2700     3.7817     4.5610     3.9840     3.0612     6.0925 
   C  33    4.1931     2.7418     3.3424     2.6474     1.8315     5.0307 
   C  34    5.0590     4.4009     5.4010     5.8351     4.9239     5.4344 
   C  35    3.9951     4.6916     5.0343     6.0248     5.7415     3.6426 
   C  36    5.0944     5.5185     6.0452     6.9588     6.5065     4.8674 
   C  37    5.7830     4.5344     5.5892     5.5245     4.4545     6.4442 
   C  38    2.1829     3.6627     2.9884     3.9419     4.4747     1.4218 
   C  39    2.2097     3.5738     3.3073     4.3743     4.5791     1.4417 
   C  40    5.7004     5.1486     6.1228     6.6048     5.7134     6.0025 
   C  41    5.7866     4.6726     5.7432     5.8184     4.7648     6.3774 
   C  42    4.7678     5.3902     5.7897     6.7619     6.4231     4.4302 
   C  43    2.4947     3.9639     3.4827     4.5084     4.8896     1.6570 
   C  44    4.9693     3.5014     4.1396     3.4319     2.6270     5.8056 
   C  45    4.0451     3.1439     4.1908     4.5103     3.5586     4.5729 
   C  46    4.5467     3.5521     4.6158     4.8436     3.8435     5.1024 
   C  47    4.5120     3.8077     4.8152     5.2381     4.3302     4.9288 
   C  48    4.1179     3.6313     4.5679     5.1218     4.3074     4.4433 
   C  49    3.7903     2.6822     3.7522     3.9373     2.9356     4.4196 
   C  50    3.4154     3.1415     3.9849     4.6556     3.9578     3.6765 
   C  51    3.6018     3.0776     4.0177     4.5700     3.7702     3.9745 
   C  52    3.3269     2.3482     3.4013     3.7166     2.7854     3.9186 

             Rh  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
  Rh  19    0.0000 
   C  20    2.6209     0.0000 
   C  21    1.4010     1.3645     0.0000 
   C  22    2.8884     5.4450     4.1062     0.0000 
   C  23    3.2027     5.4353     4.0764     1.3413     0.0000 
   C  24    2.6474     4.3805     3.0836     2.3474     1.3861     0.0000 
   C  25    3.1702     1.4143     2.3823     6.0417     6.3096     5.4458 
   C  26    2.8640     2.3963     2.7224     5.5006     6.0469     5.4584 
   C  27    1.3957     3.0707     1.7303     2.6879     2.3782     1.3845 
   C  28    3.5002     5.9267     4.8830     2.5995     3.9271     4.6307 
   C  29    4.4721     6.6058     5.7642     4.0212     5.3461     5.9846 
   C  30    1.9870     1.5614     0.7864     4.3634     4.0853     2.9023 
   C  31    2.9923     4.2327     3.0597     3.1514     2.1293     0.8044 
   C  32    3.8997     2.1266     3.1665     6.7436     7.0671     6.2271 
   C  33    3.6739     2.8941     3.4514     6.2807     6.8546     6.2613 
   C  34    1.9751     2.8488     1.6831     3.4216     2.8856     1.6117 
   C  35    3.7183     6.2717     4.9280     0.8305     1.5971     2.8827 
   C  36    3.9642     6.2586     4.8975     1.5717     0.8288     2.1517 
   C  37    2.9648     0.7727     1.5706     5.6291     5.4323     4.2484 
   C  38    5.0488     7.3072     6.3897     4.1312     5.4723     6.2732 
   C  39    4.2267     6.7222     5.6248     2.7474     4.0800     4.9917 
   C  40    2.7196     3.5290     2.4618     3.5977     2.7677     1.3819 
   C  41    2.7453     1.3582     1.3946     5.1716     4.8343     3.5846 
   C  42    4.1622     6.6122     5.2494     1.3838     1.3893     2.7753 
   C  43    4.9381     7.3610     6.3248     3.5532     4.8784     5.8084 
   C  44    4.1122     2.7696     3.6208     6.8512     7.3148     6.5964 
   C  45    0.9053     1.9636     0.6056     3.5014     3.4985     2.5883 
   C  46    1.4499     1.5695     0.3202     3.9973     3.8746     2.8220 
   C  47    1.3881     2.5444     1.2454     3.2276     2.9344     1.8434 
   C  48    1.2589     3.1283     1.7708     2.5258     2.3070     1.4308 
   C  49    1.0419     1.5936     0.6482     3.9184     4.1012     3.2939 
   C  50    1.1236     3.5613     2.2147     1.8923     2.0814     1.7387 
   C  51    0.7390     2.9883     1.6362     2.4724     2.5500     1.9085 
   C  52    0.5467     2.1371     1.0697     3.4314     3.7278     3.0718 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.3622     0.0000 
   C  27    4.0677     4.0996     0.0000 
   C  28    5.9080     4.8625     4.2715     0.0000 
   C  29    6.2874     5.0559     5.4676     1.4218     0.0000 
   C  30    2.8625     3.4287     1.7282     5.4773     6.4460     0.0000 
   C  31    5.4367     5.6467     1.5999     5.3774     6.7035     2.6793 
   C  32    0.7842     1.5882     4.8472     6.4088     6.6439     3.6283 
   C  33    1.5806     0.8099     4.8965     5.4662     5.4919     4.1130 
   C  34    4.0496     4.3437     0.8105     5.0773     6.2509     1.3130 
   C  35    6.8669     6.2901     3.4524     2.8433     4.2280     5.1552 
   C  36    7.1025     6.7748     3.2065     4.1009     5.5138     4.9135 
   C  37    2.1267     3.1688     3.0622     6.4100     7.1928     1.3519 
   C  38    7.0590     5.8506     5.9180     1.6583     0.8167     7.0356 
   C  39    6.7519     5.7152     4.8397     0.8528     1.6570     6.1744 
   C  40    4.7971     5.1453     1.3862     5.5669     6.8169     1.9679 
   C  41    2.7725     3.6360     2.5136     6.2455     7.1583     0.8136 
   C  42    7.3324     6.8643     3.6385     3.6304     5.0098     5.3666 
   C  43    7.2759     6.1544     5.6289     1.4427     1.4417     6.9084 
   C  44    1.3553     1.3825     5.2130     6.2111     6.2841     4.1811 
   C  45    2.8632     2.9689     1.2056     4.4003     5.3697     1.0817 
   C  46    2.6788     3.0407     1.5023     4.9496     5.8929     0.5598 
   C  47    3.6234     3.8021     0.5647     4.6244     5.7431     1.1635 
   C  48    4.0651     4.0280     0.2093     4.0624     5.2598     1.8535 
   C  49    2.2085     2.2369     1.9107     4.3798     5.1816     1.4318 
   C  50    4.2716     3.9694     1.0119     3.2638     4.4907     2.5106 
   C  51    3.7603     3.5818     0.7312     3.6552     4.7905     1.9526 
   C  52    2.6237     2.3885     1.7323     3.8465     4.6946     1.7894 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.2198     0.0000 
   C  33    6.4287     1.3766     0.0000 
   C  34    1.3915     4.8317     5.1047     0.0000 
   C  35    3.6730     7.5628     7.0600     4.1445     0.0000 
   C  36    2.8245     7.8523     7.5776     3.7017     1.3585     0.0000 
   C  37    3.9631     2.7696     3.6524     2.6442     6.4391     6.2610 
   C  38    7.0292     7.4387     6.3034     6.7196     4.1761     5.5175 
   C  39    5.7743     7.2603     6.3142     5.6501     2.7346     4.0806 
   C  40    0.7916     5.5740     5.9011     0.8048     4.2206     3.5233 
   C  41    3.2341     3.4709     4.2157     1.9739     5.9575     5.6585 
   C  42    3.5060     8.0562     7.6511     4.2320     0.7876     0.7730 
   C  43    6.5905     7.7289     6.6875     6.4393     3.4764     4.8334 
   C  44    6.6726     0.7843     0.7984     5.3038     7.6507     8.0699 
   C  45    2.6817     3.6418     3.7470     1.3936     4.3226     4.3142 
   C  46    2.7579     3.4622     3.7716     1.3735     4.8093     4.7008 
   C  47    1.8525     4.4073     4.5783     0.5969     4.0052     3.7632 
   C  48    1.7387     4.8397     4.8305     1.0177     3.3048     3.1308 
   C  49    3.4156     2.9721     3.0131     2.1111     4.7489     4.8974 
   C  50    2.3006     5.0135     4.7783     1.8220     2.7135     2.8419 
   C  51    2.2880     4.5174     4.3904     1.4638     3.2922     3.3443 
   C  52    3.3181     3.3565     3.1948     2.1386     4.2606     4.5000 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    7.8624     0.0000 
   C  39    7.1730     1.4427     0.0000 
   C  40    3.2031     7.2242     6.0602     0.0000 
   C  41    0.7738     7.7761     6.9611     2.4597     0.0000 
   C  42    6.6941     4.9286     3.4862     4.1568     6.1434     0.0000 
   C  43    7.8524     0.8528     0.8167     6.8678     7.6828     4.1983 
   C  44    3.4684     7.0939     7.0623     6.0765     4.1278     8.2022 
   C  45    2.1512     5.9539     5.1113     2.1980     1.8499     4.6487 
   C  46    1.6320     6.4920     5.6648     2.1448     1.2971     5.0888 
   C  47    2.4999     6.2476     5.2464     1.3855     1.9536     4.2032 
   C  48    3.1678     5.7087     4.6339     1.5827     2.6527     3.5266 
   C  49    2.0337     5.8342     5.1549     2.9151     2.0084     5.1584 
   C  50    3.7417     4.9147     3.8302     2.3262     3.3242     3.0773 
   C  51    3.1627     5.2806     4.2857     2.1149     2.7651     3.6321 
   C  52    2.5636     5.3259     4.6142     2.9309     2.4642     4.7088 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    7.4606     0.0000 
   C  45    5.8350     4.0189     0.0000 
   C  46    6.3860     3.9337     0.5538     0.0000 
   C  47    6.0179     4.8273     0.8333     0.9792     0.0000 
   C  48    5.4218     5.1764     1.2083     1.5721     0.7021     0.0000 
   C  49    5.8214     3.3026     0.7339     0.9084     1.5662     1.8786 
   C  50    4.6173     5.2351     1.6095     2.1101     1.4429     0.8045 
   C  51    5.0518     4.7905     1.0306     1.5320     0.9692     0.5539 
   C  52    5.2890     3.5924     0.7985     1.2299     1.5459     1.6437 

              C  49      C  50      C  51      C  52
              --------------------------------------------
   C  49    0.0000 
   C  50    2.0820     0.0000 
   C  51    1.5532     0.5803     0.0000 
   C  52    0.5450     1.6584     1.2016     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   P   3    0.0000000000
   P   4    0.0000000000
   N   5    0.0000000000
   B   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   F  14    0.0000000000
   F  15    0.0000000000
   F  16    0.0000000000
   F  17    0.0000000000
   C  18    0.0000000000
  Rh  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   C  34    0.0000000000
   C  35    0.0000000000
   C  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
   C  45    0.0000000000
   C  46    0.0000000000
   C  47    0.0000000000
   C  48    0.0000000000
   C  49    0.0000000000
   C  50    0.0000000000
   C  51    0.0000000000
   C  52    0.0000000000


BOND ANGLES
   2    1    3   C3   C3    P    137.427
   2    1    7   C3   C3   C3    107.507
   3    1    7    P   C3   C3    115.066
   1    2    4   C3   C3    P    137.615
   1    2    8   C3   C3   C3    109.654
   4    2    8    P   C3   C3    112.731
   1    3    9   C3    P  Car    121.676
   1    3   12   C3    P  Car    121.606
   9    3   12  Car    P  Car    116.717
   2    4   10   C3    P  Car    124.389
   2    4   11   C3    P  Car    115.992
  10    4   11  Car    P  Car    119.619
   7    5   13   C3   N3   C3    127.845
   7    5    8   C3   N3   C3    106.579
   8    5   13   C3   N3   C3    125.576
  14    6   15    F   B3    F     89.777
  14    6   16    F   B3    F    179.556
  14    6   17    F   B3    F     89.329
  15    6   16    F   B3    F     90.667
  15    6   17    F   B3    F    179.106
  16    6   17    F   B3    F     90.227
   1    7    5   C3   C3   N3    110.338
   2    8    5   C3   C3   N3    105.923
   3    9   24    P  Car  Car    122.622
   3    9   27    P  Car  Car    116.176
  24    9   27  Car  Car  Car    121.202
   4   10   25    P  Car  Car    124.357
   4   10   26    P  Car  Car    117.621
  25   10   26  Car  Car  Car    118.022
   4   11   20    P  Car  Car    118.607
   4   11   21    P  Car  Car    121.124
  20   11   21  Car  Car  Car    120.269
   3   12   22    P  Car  Car    117.869
   3   12   23    P  Car  Car    122.173
  22   12   23  Car  Car  Car    119.958
   5   13   18   N3   C3  Car    119.496
  13   18   28   C3  Car  Car    119.492
  13   18   29   C3  Car  Car    119.496
  28   18   29  Car  Car  Car    121.012
  11   20   37  Car  Car  Car    118.713
  11   21   30  Car  Car  Car    120.098
  12   22   35  Car  Car  Car    122.300
  12   23   36  Car  Car  Car    118.923
   9   24   31  Car  Car  Car    119.121
  10   25   32  Car  Car  Car    122.808
  10   26   33  Car  Car  Car    120.217
   9   27   34  Car  Car  Car    120.171
  18   28   39  Car  Car  Car    119.420
  18   29   38  Car  Car  Car    121.012
  21   30   41  Car  Car  Car    121.292
  24   31   40  Car  Car  Car    119.970
  25   32   44  Car  Car  Car    119.548
  26   33   44  Car  Car  Car    118.545
  27   34   40  Car  Car  Car    118.220
  22   35   42  Car  Car  Car    117.532
  23   36   42  Car  Car  Car    120.260
  20   37   41  Car  Car  Car    122.867
  29   38   43  Car  Car  Car    119.420
  28   39   43  Car  Car  Car    119.568
  31   40   34  Car  Car  Car    121.316
  30   41   37  Car  Car  Car    116.761
  35   42   36  Car  Car  Car    121.027
  38   43   39  Car  Car  Car    119.568
  32   44   33  Car  Car  Car    120.861
  48   45   52   C3   C3   C3    108.244
  47   46   49   C3   C3   C3    112.090
  46   47   51   C3   C3   C3    103.679
  45   48   50   C3   C3   C3    104.396
  46   49   52   C3   C3   C3    113.223
  48   50   51   C3   C3   C3     43.511
  47   51   50   C3   C3   C3    135.773
  45   52   49   C3   C3   C3     62.932


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


CHIRAL ATOMS
  50   51   47   46    179.974
  50   51   47   46    179.974