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(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ID: AN-45973
CAS:566-76-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@@H]1C[C@@H]2[C@](CC[C@H]3[C@H]2CCc2c3ccc(O)c2)(C1=O)C	115116
FORMULA: C18H22O3
MASS: 286.3655
EXACT MASS: 286.1568946
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.1682     0.0000 
   O   3    8.3239     7.9233     0.0000 
   C   4    2.5787     2.5818     5.7704     0.0000 
   C   5    2.5787     1.7763     6.1970     1.0000     0.0000 
   C   6    3.5400     3.4782     4.7859     1.0000     1.7320     0.0000 
   C   7    4.2910     3.7443     4.1971     1.7320     2.0000     1.0000 
   C   8    3.5400     2.2532     5.7545     1.7320     1.0000     2.0000 
   C   9    1.7764     2.5788     6.5758     0.9941     1.6118     1.8227 
   C  10    4.2910     3.2418     4.7666     2.0000     1.7320     1.7320 
   C  11    3.9484     4.3421     4.5718     1.7603     2.6798     1.0416 
   C  12    1.7763     1.0000     7.1733     1.6117     0.9941     2.5575 
   C  13    1.0000     1.7763     7.3784     1.6094     1.6094     2.5961 
   C  14    2.9411     1.2825     6.7459     2.0000     1.0000     2.6457 
   C  15    5.2689     4.7781     3.1555     2.6902     3.0415     1.7760 
   C  16    4.9901     5.2660     3.6451     2.7088     3.5322     1.8002 
   C  17    5.5703     5.4528     2.7889     3.0693     3.6767     2.0694 
   C  18    6.1148     5.3028     2.7889     3.5694     3.6913     2.7597 
   C  19    6.6444     6.5116     1.8082     4.1543     4.7386     3.1543 
   C  20    7.1132     6.3849     1.8081     4.5413     4.7502     3.6509 
   C  21    7.3483     6.9249     1.0001     4.7851     5.1969     3.8083 
   H  22    2.7861     3.3128     5.6144     0.8501     1.8475     1.0164 
   H  23    3.0118     3.4630     5.3870     0.9281     1.9236     0.8501 
   H  24    3.5265     2.9025     5.0471     1.0828     1.1500     0.9341 
   H  25    3.3405     1.7470     6.3624     2.0295     1.0812     2.5068 
   H  26    4.0709     2.5369     5.7675     2.3450     1.5967     2.5068 
   H  27    2.2907     3.1769     6.2017     1.1150     1.9966     1.6048 
   H  28    1.5282     2.8781     7.0255     1.6056     2.1923     2.3524 
   H  29    4.6030     3.2709     5.0109     2.5068     2.0295     2.3451 
   H  30    4.8882     3.8489     4.2399     2.5068     2.3451     2.0295 
   H  31    4.1074     4.7672     4.7617     2.2140     3.1852     1.6387 
   H  32    3.3743     3.9743     5.1902     1.4463     2.4380     1.1174 
   H  33    0.9060     2.3732     7.4772     1.8124     2.0950     2.7148 
   H  34    2.4284     0.6861     7.2512     2.0939     1.1766     2.9083 
   H  35    3.3006     1.3088     7.1356     2.6200     1.6200     3.2380 
   H  36    3.4887     1.8942     6.2613     2.0939     1.1766     2.5121 
   H  37    5.5795     5.8839     3.2850     3.3288     4.1438     2.4124 
   H  38    4.9279     5.4585     4.0756     2.8770     3.7897     2.0981 
   H  39    6.0893     5.0659     3.2897     3.6208     3.5715     2.9371 
   H  40    0.6201     2.7857     8.4761     2.8401     3.0233     3.7347 
   H  41    6.9083     6.9398     1.9286     4.4975     5.1637     3.5076 
   H  42    7.6081     6.7517     1.9285     5.0525     5.1804     4.1983 
   H  43    8.7502     8.2218     0.6200     6.1789     6.5315     5.2125 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6955     2.5576     0.0000 
   C  10    1.0000     1.0000     2.9791     0.0000 
   C  11    1.7760     3.0415     2.1807     2.6902     0.0000 
   C  12    2.9791     1.8227     1.6095     2.6955     3.3655     0.0000 
   C  13    3.2999     2.5961     0.9941     3.2999     3.1354     0.9940 
   C  14    2.6457     1.0000     2.4915     2.0000     3.6421     1.1742 
   C  15    1.0417     2.6799     3.5939     1.7604     2.0693     4.0196 
   C  16    2.0694     3.6767     3.2206     3.0693     1.0417     4.3177 
   C  17    1.8002     3.5322     3.8053     2.7088     1.8002     4.5907 
   C  18    1.8378     3.0639     4.5296     2.0647     3.1542     4.6843 
   C  19    2.7996     4.5103     4.8737     3.6103     2.7917     5.6671 
   C  20    2.8243     4.1488     5.4655     3.1493     3.8200     5.7443 
   C  21    3.1971     4.7672     5.6125     3.7859     3.6752     6.1739 
   H  22    2.0085     2.5327     1.0125     2.5932     1.1697     2.3142 
   H  23    1.8500     2.5299     1.2364     2.5023     0.9540     2.4693 
   H  24    0.8500     1.0828     2.0747     0.9341     1.9719     2.1320 
   H  25    2.3450     0.6199     2.6825     1.5967     3.5371     1.5645 
   H  26    2.0295     0.6199     3.1756     1.0812     3.5408     2.3101 
   H  27    2.5790     2.8394     0.6200     3.0651     1.6840     2.1908 
   H  28    3.2737     3.1606     0.6200     3.5979     2.5111     1.9925 
   H  29    1.5967     1.0813     3.4520     0.6200     3.3102     2.9036 
   H  30    1.0812     1.5968     3.4999     0.6200     2.8551     3.3146 
   H  31    2.3901     3.6295     2.4067     3.3101     0.6200     3.7725 
   H  32    2.0634     2.9921     1.6329     2.8477     0.6199     2.9776 
   H  33    3.5440     3.0950     0.9015     3.6965     3.0498     1.6095 
   H  34    3.0874     1.5679     2.3278     2.5558     3.8344     0.7680 
   H  35    3.1407     1.4158     3.0740     2.3715     4.2474     1.6203 
   H  36    2.2883     0.5572     2.7866     1.4955     3.5490     1.7136 
   H  37    2.5786     4.2428     3.8180     3.5693     1.6388     4.9376 
   H  38    2.5712     4.0707     3.2039     3.5631     1.1174     4.4785 
   H  39    1.9465     2.8139     4.6089     1.8532     3.5000     4.5466 
   H  40    4.5720     4.0120     1.9125     4.6880     3.9847     2.3208 
   H  41    3.2886     5.0176     5.1322     4.1535     2.9757     6.0579 
   H  42    3.3217     4.4994     5.9982     3.5132     4.4233     6.1713 
   H  43    4.5433     6.0109     7.0233     5.0122     5.0828     7.5192 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1425     0.0000 
   C  15    4.2916     3.6421     0.0000 
   C  16    4.1648     4.4288     1.8001     0.0000 
   C  17    4.6549     4.4289     1.0416     1.0416     0.0000 
   C  18    5.1179     4.0634     1.0851     2.7996     1.8500     0.0000 
   C  19    5.7373     5.4453     1.8500     1.8377     1.0850     2.1555 
   C  20    6.1240     5.1484     1.8751     3.1971     2.1555     1.0850 
   C  21    6.3944     5.7550     2.1555     2.8242     1.8750     1.8750 
   H  22    1.9705     2.8467     2.7529     2.2083     2.8289     3.7686 
   H  23    2.1814     2.9221     2.5490     1.9878     2.6007     3.5782 
   H  24    2.5268     1.8634     1.8916     2.6052     2.5751     2.5992 
   H  25    2.4828     0.4682     3.2997     4.2421     4.1446     3.6464 
   H  26    3.1597     1.2647     2.8385     4.0730     3.7861     2.9980 
   H  27    1.6057     2.9547     3.3571     2.7209     3.4131     4.3641 
   H  28    1.1150     3.0057     4.1270     3.5442     4.2380     5.0969 
   H  29    3.6387     1.9884     2.2030     3.6572     3.2097     2.2286 
   H  30    3.8922     2.5913     1.4309     3.0207     2.4601     1.4836 
   H  31    3.3981     4.1701     2.5785     1.1173     2.0981     3.6571 
   H  32    2.6163     3.4346     2.5711     1.6387     2.4124     3.6437 
   H  33    0.6200     2.7375     4.4767     4.0913     4.7059     5.3816 
   H  34    1.7543     0.6200     4.1140     4.7081     4.8255     4.6175 
   H  35    2.6143     0.6200     4.0936     5.0045     4.9396     4.3937 
   H  36    2.6214     0.6200     3.2207     4.2227     4.0882     3.5314 
   H  37    4.7729     5.0261     2.0980     0.6200     1.1173     2.9664 
   H  38    4.1870     4.7377     2.4124     0.6200     1.6388     3.4196 
   H  39    5.0898     3.7949     1.4963     3.2886     2.4032     0.6200 
   H  40    1.4159     3.4949     5.5020     5.0179     5.6943     6.4095 
   H  41    6.0414     5.9245     2.4032     1.9464     1.4962     2.7754 
   H  42    6.6124     5.4905     2.4337     3.8171     2.7754     1.4963 
   H  43    7.7878     7.0100     3.5106     4.1937     3.2843     2.9665 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8750     0.0000 
   C  21    1.0850     1.0849     0.0000 
   H  22    3.8832     4.6220     4.6695     0.0000 
   H  23    3.6543     4.4131     4.4443     0.2289     0.0000 
   H  24    3.6156     3.6331     4.0470     1.6712     1.6010     0.0000 
   H  25    5.1295     4.7306     5.3786     2.8748     2.9143     1.6375 
   H  26    4.6880     4.0693     4.8059     3.1286     3.1099     1.5730 
   H  27    4.4529     5.2274     5.2649     0.6058     0.8232     2.1310 
   H  28    5.2819     6.0021     6.0820     1.4127     1.6389     2.6884 
   H  29    4.0302     3.2917     4.0633     3.1674     3.0925     1.4964 
   H  30    3.2385     2.5662     3.2796     2.9894     2.8623     1.4255 
   H  31    2.9537     4.2212     3.9342     1.4666     1.3044     2.5728 
   H  32    3.4116     4.3814     4.2863     0.6684     0.5194     1.9992 
   H  33    5.7719     6.3422     6.5126     1.8955     2.1233     2.8478 
   H  34    5.8721     5.7001     6.2542     2.8942     3.0134     2.2565 
   H  35    5.9260     5.4731     6.1574     3.4665     3.5417     2.4104 
   H  36    5.0586     4.6141     5.2814     2.9325     2.9608     1.6192 
   H  37    1.5080     3.1508     2.5774     2.8083     2.5920     3.1849 
   H  38    2.2821     3.7866     3.3277     2.2236     2.0305     2.9879 
   H  39    2.7754     1.4964     2.4337     3.9519     3.7836     2.5734 
   H  40    6.7479     7.3695     7.5200     2.8662     3.0950     3.8635 
   H  41    0.6200     2.4336     1.4963     4.1230     3.8965     4.0710 
   H  42    2.4336     0.6200     1.4962     5.1863     4.9825     4.0954 
   H  43    2.3705     1.8988     1.4158     6.0850     5.8600     5.3872 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    3.0749     3.4559     0.0000 
   H  28    3.2418     3.7755     0.8294     0.0000 
   H  29    1.5278     0.7847     3.6041     4.0711     0.0000 
   H  30    2.1652     1.5278     3.5128     4.1120     0.7971     0.0000 
   H  31    4.1001     4.1454     1.8232     2.5979     3.9300     3.4658 
   H  32    3.4085     3.5517     1.0879     1.9061     3.4574     3.1293 
   H  33    3.0502     3.6840     1.3848     0.6505     4.0961     4.2602 
   H  34    1.0878     1.8847     2.8727     2.7530     2.5979     3.1629 
   H  35    0.7967     1.4195     3.5602     3.5581     2.2036     2.9108 
   H  36    0.1546     0.6450     3.1585     3.3553     1.3883     2.0480 
   H  37    4.8215     4.6052     3.2969     4.1108     4.1328     3.4433 
   H  38    4.6019     4.5179     2.6384     3.4249     4.1678     3.5759 
   H  39    3.3509     2.6343     4.5254     5.2032     1.8496     1.2332 
   H  40    3.8713     4.5710     2.3014     1.4739     5.0507     5.2652 
   H  41    5.6331     5.2346     4.6598     5.4863     4.6025     3.8177 
   H  42    5.0532     4.3434     5.7899     6.5498     3.5588     2.9029 
   H  43    6.6052     5.9631     6.6807     7.4975     5.1884     4.4488 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7982     0.0000 
   H  33    3.2022     2.4698     0.0000 
   H  34    4.3078     3.5326     2.3732     0.0000 
   H  35    4.7838     4.0533     3.2285     0.8768     0.0000 
   H  36    4.1219     3.4470     3.1819     1.2400     0.8768     0.0000 
   H  37    1.5715     2.2090     4.6768     5.3204     5.5931     4.7944 
   H  38    0.8295     1.5714     4.0220     4.9498     5.3350     4.6000 
   H  39    4.0485     3.9268     5.4178     4.3814     4.0529     3.2211 
   H  40    4.0497     3.3794     1.0284     3.0129     3.8890     4.0150 
   H  41    3.0108     3.5834     6.0175     6.3188     6.4292     5.5715 
   H  42    4.8364     4.9745     6.8625     6.0657     5.7621     4.9263 
   H  43    5.3106     5.6967     7.9223     7.5417     7.3595     6.4941 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7983     0.0000 
   H  39    3.5180     3.9048     0.0000 
   H  40    5.5807     4.8792     6.4365     0.0000 
   H  41    1.4482     2.2430     3.3954     6.9602     0.0000 
   H  42    3.7621     4.4061     1.7092     7.8909     2.9537     0.0000 
   H  43    3.8682     4.6514     3.3867     8.9326     2.5414     1.8129 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.3842633014
   O   2   -0.2940685337
   O   3   -0.5067599733
   C   4   -0.0227249024
   C   5    0.0319722404
   C   6   -0.0301066591
   C   7   -0.0124472305
   C   8   -0.0399994631
   C   9   -0.0159078690
   C  10   -0.0450456249
   C  11   -0.0453742395
   C  12    0.1676134366
   C  13    0.1138217488
   C  14   -0.0524721938
   C  15   -0.0406052287
   C  16   -0.0270221436
   C  17   -0.0404568612
   C  18   -0.0545931817
   C  19   -0.0167346080
   C  20   -0.0198962910
   C  21    0.1171373318
   H  22    0.0313857419
   H  23    0.0309635034
   H  24    0.0351652528
   H  25    0.0274829039
   H  26    0.0274829039
   H  27    0.0297323788
   H  28    0.0297323788
   H  29    0.0271432945
   H  30    0.0271432945
   H  31    0.0271321276
   H  32    0.0271321276
   H  33    0.0672885907
   H  34    0.0239187663
   H  35    0.0239187663
   H  36    0.0239187663
   H  37    0.0313359860
   H  38    0.0313359860
   H  39    0.0621587767
   H  40    0.2103520766
   H  41    0.0656757471
   H  42    0.0654023973
   H  43    0.2921317805


BOND ANGLES
  13    1   40   C3   O3   HO    120.005
  21    3   43  Car   O3   HO    119.995
   5    4    6   C3   C3   C3    120.001
   5    4    9   C3   C3   C3    107.855
   5    4   22   C3   C3   HC    173.923
   6    4    9   C3   C3   C3    132.144
   6    4   22   C3   C3   HC     66.077
   9    4   22   C3   C3   HC     66.067
   4    5    8   C3   C3   C3    120.001
   4    5   12   C3   C3   C2    107.850
   4    5   14   C3   C3   C3    179.974
   8    5   12   C3   C3   C2    132.149
   8    5   14   C3   C3   C3     59.999
  12    5   14   C2   C3   C3     72.150
   4    6    7   C3   C3   C3    119.999
   4    6   11   C3   C3   C3    119.115
   4    6   23   C3   C3   HC     59.563
   7    6   11   C3   C3   C3    120.886
   7    6   23   C3   C3   HC    179.562
  11    6   23   C3   C3   HC     59.552
   6    7   10   C3   C3   C3    120.001
   6    7   15   C3   C3  Car    120.880
   6    7   24   C3   C3   HC     60.001
  10    7   15   C3   C3  Car    119.119
  10    7   24   C3   C3   HC     59.999
  15    7   24  Car   C3   HC    179.119
   5    8   10   C3   C3   C3    119.999
   5    8   25   C3   C3   HC     80.000
   5    8   26   C3   C3   HC    160.002
  10    8   25   C3   C3   HC    160.002
  10    8   26   C3   C3   HC     80.000
  25    8   26   HC   C3   HC     80.002
   4    9   13   C3   C3   C3    108.092
   4    9   27   C3   C3   HC     83.974
   4    9   28   C3   C3   HC    167.941
  13    9   27   C3   C3   HC    167.934
  13    9   28   C3   C3   HC     83.967
  27    9   28   HC   C3   HC     83.967
   7   10    8   C3   C3   C3    120.001
   7   10   29   C3   C3   HC    159.996
   7   10   30   C3   C3   HC     79.997
   8   10   29   C3   C3   HC     80.004
   8   10   30   C3   C3   HC    160.002
  29   10   30   HC   C3   HC     79.999
   6   11   16   C3   C3   C3    119.556
   6   11   31   C3   C3   HC    160.299
   6   11   32   C3   C3   HC     80.158
  16   11   31   C3   C3   HC     80.144
  16   11   32   C3   C3   HC    160.286
  31   11   32   HC   C3   HC     80.142
   2   12    5   O2   C2   C3    125.951
   2   12   13   O2   C2   C3    125.947
   5   12   13   C3   C2   C3    108.101
   1   13    9   O3   C3   C3    125.948
   1   13   12   O3   C3   C2    125.951
   1   13   33   O3   C3   HC     62.968
   9   13   12   C3   C3   C2    108.101
   9   13   33   C3   C3   HC     62.980
  12   13   33   C2   C3   HC    171.081
   5   14   34   C3   C3   HC     90.000
   5   14   35   C3   C3   HC    179.974
   5   14   36   C3   C3   HC     90.000
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.000
   7   15   17   C3  Car  Car    119.565
   7   15   18   C3  Car  Car    119.557
  17   15   18  Car  Car  Car    120.879
  11   16   17   C3   C3  Car    119.559
  11   16   37   C3   C3   HC    160.293
  11   16   38   C3   C3   HC     80.146
  17   16   37  Car   C3   HC     80.148
  17   16   38  Car   C3   HC    160.295
  37   16   38   HC   C3   HC     80.147
  15   17   16  Car  Car   C3    119.553
  15   17   19  Car  Car  Car    120.887
  16   17   19   C3  Car  Car    119.560
  15   18   20  Car  Car  Car    119.557
  15   18   39  Car  Car   HC    120.215
  20   18   39  Car  Car   HC    120.228
  17   19   21  Car  Car  Car    119.558
  17   19   41  Car  Car   HC    120.219
  21   19   41  Car  Car   HC    120.223
  18   20   21  Car  Car  Car    119.557
  18   20   42  Car  Car   HC    120.217
  21   20   42  Car  Car   HC    120.226
   3   21   19   O3  Car  Car    120.219
   3   21   20   O3  Car  Car    120.218
  19   21   20  Car  Car  Car    119.563


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


CHIRAL ATOMS
  42   20   21   19    179.974
  42   20   21   19    179.974
  42   20   21   19    179.974
  42   20   21   19    179.974
  42   20   21   19    179.974