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atazanavir
atazanavir ID: B187364
CAS:198904-31-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)([C@H](NC(=O)OC)C(C)(C)C)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)O)Cc1ccc(c2ncccc2)cc1	
FORMULA: C38H52N6O7
MASS: 704.8555
EXACT MASS: 704.3897480
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.9079     0.0000 
   N   3    3.0628     0.6667     0.0000 
   C   4    0.6642     3.0497     3.3333     0.0000 
   C   5    3.4735     0.6725     1.1542     3.5301     0.0000 
   N   6    0.6709     2.3112     2.4092     1.1562     2.9159     0.0000 
   N   7    1.1577     2.4075     2.3184     1.7627     3.0656     0.6626 
   C   8    4.1762     1.7651     2.3043     4.0636     1.1501     3.7256 
   C   9    1.7564     3.9875     4.3647     1.1505     4.3661     2.3067 
   N  10    1.1527     3.7054     4.0000     0.6668     4.1638     1.7660 
   N  11    3.5369     1.1543     1.7595     3.4678     0.6626     3.0656 
   C  12    2.6708     1.1583     0.6739     3.0529     1.7708     2.0000 
   C  13    1.7697     2.0011     1.7693     2.3097     2.6735     1.1535 
   C  14    2.0083     1.3344     1.1577     2.4061     2.0068     1.3375 
   C  15    1.1501     2.6583     3.0505     0.6631     3.0554     1.3323 
   C  16    4.0672     1.1644     1.3335     4.1689     0.6708     3.4756 
   O  17    0.6667     3.4678     3.5379     1.1543     4.0659     1.1566 
   O  18    2.3205     0.6626     1.1598     2.4051     1.1531     1.7775 
   N  19    4.3741     5.2927     4.8128     5.0340     5.9307     4.1575 
   C  20    3.3360     4.1595     3.7118     4.0002     4.8077     3.0479 
   C  21    3.9986     4.6610     4.1615     4.6627     5.2895     3.7011 
   C  22    3.0643     1.7659     1.1583     3.5302     2.3125     2.4072 
   O  23    4.6824     2.0066     2.4006     4.6301     1.3341     4.1790 
   O  24    1.9944     3.6970     4.1535     1.3303     3.9917     2.4021 
   C  25    1.3422     3.0574     2.9125     2.0063     3.7210     1.1542 
   C  26    3.0628     3.5253     3.0558     3.7157     4.1646     2.6643 
   C  27    3.0544     4.3712     4.0049     3.7098     5.0380     2.8975 
   O  28    2.3088     4.6584     5.0317     1.7660     5.0306     2.9098 
   O  29    4.3908     2.3127     2.9039     4.1790     1.7612     4.0205 
   C  30    2.0047     3.3360     3.0628     2.6688     4.0085     1.7603 
   O  31    1.7670     1.1535     1.3375     1.9958     1.7698     1.1577 
   C  32    3.7169     2.0011     1.3344     4.1615     2.4044     3.0546 
   C  33    2.4078     3.9986     3.7150     3.0584     4.6711     2.3042 
   C  34    2.4047     3.0585     2.6756     3.0524     3.7203     1.9934 
   C  35    1.3377     1.9875     2.3950     1.1587     2.4001     1.1584 
   C  36    1.8093     2.5710     3.0792     1.3224     2.8301     1.8729 
   C  37    4.6280     1.7680     1.9930     4.6710     1.1546     4.0636 
   C  38    4.1666     1.3376     1.1473     4.3691     1.1583     3.5287 
   C  39    4.7315     1.8238     1.8738     4.8419     1.3318     4.1298 
   C  40    1.7661     3.0447     3.5224     1.1583     3.3292     2.0057 
   C  41    5.0351     5.8097     5.2927     5.6961     6.4302     4.8002 
   C  42    4.3729     4.6125     4.0516     5.0309     5.2029     3.9914 
   C  43    2.9000     5.0193     5.4490     2.3067     5.3250     3.4629 
   C  44    4.0190     2.4028     3.0516     3.7282     1.9944     3.7326 
   C  45    4.1655     2.6673     2.0006     4.6625     3.0557     3.5236 
   C  46    4.0000     1.7631     1.1505     4.3647     1.9985     3.3292 
   C  47    5.3371     5.7708     5.2067     6.0012     6.3592     5.0274 
   C  48    5.0301     5.1979     4.6125     5.6894     5.7667     4.6540 
   C  49    4.8133     3.0574     2.4047     5.2907     3.3334     4.1632 
   C  50    4.6708     2.3112     1.7619     5.0302     2.4018     4.0000 
   C  51    5.0422     2.9100     2.3112     5.4585     3.0546     4.3754 

              N   7      C   8      C   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.0112     0.0000 
   C   9    2.9008     4.6688     0.0000 
   N  10    2.3103     4.6245     0.6605     0.0000 
   N  11    3.3423     0.6689     4.1597     4.0562     0.0000 
   C  12    1.7670     2.9091     4.1558     3.7106     2.3125     0.0000 
   C  13    0.6708     3.7179     3.4602     2.9086     3.0599     1.1535 
   C  14    1.1607     3.0613     3.5251     3.0586     2.4090     0.6625 
   C  15    1.9949     3.4735     1.3293     1.1510     2.9095     2.8997 
   C  16    3.5395     1.3287     5.0315     4.8114     1.1556     2.0074 
   O  17    1.3375     4.8206     1.9944     1.3339     4.1731     3.0612 
   O  18    2.0161     1.9952     3.3250     3.0546     1.3263     1.3452 
   N  19    3.5253     7.0578     6.0002     5.3397     6.4315     4.1615 
   C  20    2.3999     5.9236     5.0327     4.3777     5.2895     3.0479 
   C  21    3.0479     6.4240     5.6913     5.0352     5.8070     3.5187 
   C  22    2.0083     3.4625     4.6641     4.1678     2.9057     0.6667 
   O  23    4.3849     0.6708     5.2970     5.2159     1.1623     3.0601 
   O  24    3.0501     4.1638     0.6667     1.1501     3.7061     4.0460 
   C  25    0.6662     4.6773     3.0587     2.4138     4.0085     2.3092 
   C  26    2.0017     5.2903     4.8095     4.1725     4.6658     2.3975 
   C  27    2.3042     6.1133     4.6637     4.0032     5.4591     3.3310 
   O  28    3.4665     5.2943     0.6709     1.1562     4.8054     4.8062 
   O  29    4.3885     0.6677     4.6286     4.6791     1.1584     3.4709 
   C  30    1.1542     5.0413     3.7118     3.0615     4.3782     2.4045 
   O  31    1.3385     2.6727     3.0447     2.6625     2.0038     1.1577 
   C  32    2.6708     3.5222     5.2842     4.8073     3.0517     1.1535 
   C  33    1.7603     5.7005     4.0032     3.3427     5.0363     3.0511 
   C  34    1.3308     4.8136     4.1576     3.5285     4.1686     2.0017 
   C  35    1.7620     2.9110     2.0000     1.7669     2.3092     2.3004 
   C  36    2.5193     3.0397     1.6298     1.6884     2.5503     3.0753 
   C  37    4.1702     1.1562     5.4556     5.2943     1.3376     2.6669 
   C  38    3.4657     2.0001     5.3251     5.0302     1.7655     1.7612 
   C  39    4.1566     1.6342     5.6979     5.4844     1.6988     2.5309 
   C  40    2.6683     3.5314     1.1535     1.3335     3.0531     3.4602 
   C  41    4.1595     7.5697     6.6669     6.0064     6.9586     4.6610 
   C  42    3.3289     6.3516     6.1066     5.4604     5.7667     3.4542 
   C  43    4.0518     5.4556     1.1562     1.7595     5.0264     5.2844 
   C  44    4.1797     1.1527     4.0659     4.1762     1.3319     3.5330 
   C  45    3.0554     4.1576     5.8028     5.2896     3.7083     1.7604 
   C  46    3.0546     3.0477     5.4441     5.0271     2.6611     1.3292 
   C  47    4.3696     7.5084     7.0247     6.3671     6.9250     4.6125 
   C  48    3.9914     6.9167     6.7582     6.1094     6.3496     4.0426 
   C  49    3.7162     4.3639     6.4231     5.9268     3.9960     2.3092 
   C  50    3.7156     3.3236     6.1009     5.6938     3.0492     2.0000 
   C  51    4.0083     3.9903     6.5615     6.1132     3.7072     2.4072 

              C  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6667     0.0000 
   C  15    2.3988     2.3076     0.0000 
   C  16    3.0624     2.4104     3.7156     0.0000 
   O  17    2.0083     2.4133     1.7601     4.6322     0.0000 
   O  18    1.7781     1.1708     1.9958     1.7669     2.9192     0.0000 
   N  19    3.4625     4.0523     5.4515     6.1144     4.0058     5.2198 
   C  20    2.3042     2.8989     4.3648     5.0324     3.0628     4.0640 
   C  21    2.8980     3.4542     5.0225     5.4538     3.7150     4.6250 
   C  22    1.3375     1.1535     3.4611     2.4050     3.3458     2.0119 
   O  23    4.0076     3.3408     4.0672     1.1501     5.3075     2.4042 
   O  24    3.5226     3.4602     1.1527     4.6625     2.3999     3.0423 
   C  25    1.1556     1.7667     2.4044     4.1729     1.1670     2.6823 
   C  26    1.7618     2.3042     3.9965     4.3712     2.9192     3.4750 
   C  27    2.4010     3.0520     4.1555     5.3383     2.6693     4.1746 
   O  28    4.0589     4.1673     2.0002     5.6974     2.4052     3.9958 
   O  29    4.1747     3.5391     3.5455     1.9964     5.0525     2.4018 
   C  30    1.3350     2.0017     3.0517     4.3805     1.7721     3.0703 
   O  31    1.1583     0.6739     1.7552     2.3179     2.3143     0.6775 
   C  32    2.0000     1.7591     4.0481     2.3083     4.0083     2.4108 
   C  33    1.9975     2.6643     3.5245     5.0375     2.0089     3.7235 
   C  34    1.1542     1.7634     3.3257     4.0091     2.3133     2.9205 
   C  35    1.9949     1.7599     0.6708     3.0546     2.0044     1.3251 
   C  36    2.8094     2.5692     0.6721     3.5008     2.4314     1.9331 
   C  37    3.7132     3.0562     4.1677     0.6596     5.2166     2.3077 
   C  38    2.9026     2.3050     3.9958     0.6714     4.6710     2.0002 
   C  39    3.6408     3.0079     4.3854     0.6731     5.2860     2.4392 
   C  40    3.0555     2.9075     0.6734     4.0000     2.3126     2.3950 
   C  41    4.0509     4.6125     6.1035     6.5653     4.6725     5.7833 
   C  42    3.0479     3.5172     5.3237     5.2854     4.1698     4.6722 
   C  43    4.6164     4.6649     2.4012     5.9959     3.0506     4.3606 
   C  44    4.0662     3.4751     3.0742     2.3992     4.6857     2.3043 
   C  45    2.4001     2.3020     4.6095     2.9048     4.3771     3.0615 
   C  46    2.3991     1.9917     4.1523     1.7620     4.3744     2.3103 
   C  47    4.1595     4.6598     6.3536     6.4261     5.0417     5.8211 
   C  48    3.7011     4.1494     5.9863     5.8029     4.8091     5.2937 
   C  49    3.0554     2.9019     5.2007     3.0517     5.0426     3.5348 
   C  50    3.0546     2.6625     4.8001     1.9949     5.0403     2.9086 
   C  51    3.3375     3.0546     5.2879     2.6616     5.3458     3.4710 

              N  19      C  20      C  21      C  22      O  23      O  24
              ------------------------------------------------------------------
   N  19    0.0000 
   C  20    1.1583     0.0000 
   C  21    0.6739     0.6626     0.0000 
   C  22    3.7148     2.6643     3.0506     0.0000 
   O  23    7.2133     6.1079     6.5605     3.5260     0.0000 
   O  24    6.3581     5.3304     5.9930     4.6137     4.8114     0.0000 
   C  25    3.0491     1.9939     2.6565     2.4082     5.0450     3.3365 
   C  26    1.7675     0.6667     1.1500     1.9975     5.4551     5.0327 
   C  27    1.3365     0.6750     1.1572     3.0593     6.3637     5.0290 
   O  28    6.3702     5.4669     6.1161     5.2962     5.9321     1.1546 
   O  29    7.5796     6.4329     6.9603     4.0575     1.1562     4.0635 
   C  30    2.4015     1.3313     1.9939     2.3163     5.3425     3.9991 
   O  31    4.6208     3.4625     4.0509     1.7693     3.0644     2.8938 
   C  32    4.0028     3.0511     3.3289     0.6625     3.4584     5.1970 
   C  33    1.9969     1.1535     1.7576     2.9076     6.0051     4.3732 
   C  34    2.3083     1.1500     1.7577     1.7730     5.0408     4.3651 
   C  35    5.2873     4.1565     4.7968     2.9000     3.4714     1.7633 
   C  36    6.0300     4.9179     5.5673     3.6960     3.6733     1.1642 
   C  37    6.7621     5.6874     6.0987     3.0481     0.6677     5.0306 
   C  38    5.6894     4.6545     5.0193     1.9903     1.7654     5.0235 
   C  39    6.5181     5.4781     5.8481     2.8147     1.1649     5.3150 
   C  40    6.1126     5.0340     5.6927     4.0548     4.1706     0.6625 
   C  41    0.6667     1.7643     1.1583     4.1615     7.6852     7.0217 
   C  42    1.1649     1.1535     0.6708     2.8989     6.4199     6.3531 
   C  43    7.0279     6.1134     6.7652     5.8099     6.1127     1.3334 
   C  44    7.5216     6.3645     6.9293     4.1657     1.7647     3.4735 
   C  45    3.7118     2.8984     3.0480     1.1485     4.0489     5.7622 
   C  46    4.6653     3.7034     3.9914     1.1463     2.8993     5.2764 
   C  47    1.1607     2.0011     1.3385     4.0516     7.5656     7.3315 
   C  48    1.3375     1.7576     1.1535     3.4542     6.9474     7.0132 
   C  49    4.1669     3.4606     3.5247     1.7605     4.1536     6.3508 
   C  50    5.0350     4.1581     4.3663     1.7591     3.0437     5.9136 
   C  51    4.8149     4.0556     4.1641     2.0000     3.6990     6.4215 

              C  25      C  26      C  27      O  28      O  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7639     0.0000 
   C  27    1.7553     1.1644     0.0000 
   O  28    3.5398     5.3037     5.0402     0.0000 
   O  29    5.0506     5.8163     6.5747     5.2159     0.0000 
   C  30    0.6626     1.1607     1.1500     4.1723     5.4708     0.0000 
   O  31    2.0047     2.9072     3.5277     3.7072     3.0654     2.4078 
   C  32    3.0554     2.3988     3.5306     5.9252     4.1606     2.9095 
   C  33    1.1500     1.3375     0.6605     4.3851     6.1211     0.6626 
   C  34    1.1463     0.6710     1.3293     4.6696     5.3025     0.6625 
   C  35    2.3125     3.7074     4.0496     2.6709     3.0683     2.9048 
   C  36    3.0023     4.4993     4.7574     2.2590     3.0162     3.6306 
   C  37    4.8119     5.0248     5.9979     6.1112     1.7650     5.0358 
   C  38    4.0533     3.9878     5.0275     5.9959     2.6678     4.1612 
   C  39    4.7742     4.8115     5.8360     6.3622     2.2603     4.9338 
   C  40    3.0635     4.6699     4.8076     1.7629     3.4751     3.7161 
   C  41    3.7049     2.3083     2.0032     7.0350     8.1136     3.0518 
   C  42    3.0480     1.3272     1.7709     6.5731     6.9251     2.4015 
   C  43    4.1693     5.9307     5.6966     0.6605     5.2970     4.8099 
   C  44    4.8255     5.7793     6.4383     4.6280     0.6667     5.3058 
   C  45    3.3292     2.2999     3.4642     6.4276     4.8042     3.0546 
   C  46    3.5236     3.0457     4.1611     6.1033     3.7063     3.4627 
   C  47    3.9950     2.4015     2.4104     7.4358     8.0834     3.3324 
   C  48    3.7001     1.9897     2.3107     7.2142     7.5060     3.0480 
   C  49    4.0000     2.9002     4.0597     7.0567     5.0274     3.7156 
   C  50    4.1632     3.5211     4.6686     6.7626     3.9913     4.0577 
   C  51    4.3760     3.4627     4.6270     7.2134     4.6580     4.1712 

              O  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   O  31    0.0000 
   C  32    2.3112     0.0000 
   C  33    3.0558     3.4627     0.0000 
   C  34    2.3125     2.3163     1.1463     0.0000 
   C  35    1.1427     3.4539     3.4625     3.0490     0.0000 
   C  36    1.9270     4.2241     4.1413     3.8343     0.8201     0.0000 
   C  37    2.9103     2.8962     5.6940     4.6686     3.5274     3.8689 
   C  38    2.4042     1.7536     4.8001     3.7106     3.3250     3.8819 
   C  39    2.9740     2.5702     5.5820     4.5127     3.7263     4.1512 
   C  40    2.3025     4.6137     4.1687     3.9991     1.1598     0.5039 
   C  41    5.2062     4.3696     2.6636     2.9030     5.9191     6.6729 
   C  42    4.1595     3.0479     2.3071     1.9981     5.0225     5.8208 
   C  43    4.1530     6.4222     5.0402     5.2880     3.0553     2.4963 
   C  44    2.9143     4.3685     5.9376     5.2174     2.6813     2.4901 
   C  45    2.9059     0.6662     3.5222     2.4072     4.0433     4.8315 
   C  46    2.4011     0.6626     4.0488     2.9076     3.5131     4.2234 
   C  47    5.2912     4.1595     3.0542     3.0545     6.1035     6.8858 
   C  48    4.8002     3.5187     2.8984     2.6606     5.6813     6.4815 
   C  49    3.4668     1.1556     4.1620     3.0628     4.6095     5.3772 
   C  50    3.0562     1.1535     4.6162     3.4699     4.1523     4.8381 
   C  51    3.5328     1.3375     4.6695     3.5393     4.6594     5.3815 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.1543     0.0000 
   C  39    0.5011     0.8289     0.0000 
   C  40    4.3728     4.3664     4.6528     0.0000 
   C  41    7.2018     6.0985     6.9257     6.7672     0.0000 
   C  42    5.9104     4.7905     5.6143     5.9971     1.3385     0.0000 
   C  43    6.3564     6.3504     6.6475     1.9958     7.6932     7.2113 
   C  44    2.3088     3.0538     2.7829     2.9176     8.0876     6.9585 
   C  45    3.4543     2.3000     3.0806     5.2004     3.9950     2.6565 
   C  46    2.3001     1.1458     1.9372     4.6564     5.0274     3.7011 
   C  47    7.0431     5.9116     6.7294     7.0252     0.6708     1.1583 
   C  48    6.4110     5.2723     6.0854     6.6597     1.1577     0.6626 
   C  49    3.5148     2.3935     3.0810     5.7693     4.3696     3.0480 
   C  50    2.3901     1.3235     1.9379     5.2842     5.3299     3.9914 
   C  51    3.0399     1.9903     2.5734     5.8088     5.0350     3.7086 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    4.6726     0.0000 
   C  45    6.9520     5.0297     0.0000 
   C  46    6.5528     3.9929     1.1542     0.0000 
   C  47    8.0883     8.1126     3.7049     4.8002     0.0000 
   C  48    7.8561     7.5662     3.0439     4.1514     0.6698     0.0000 
   C  49    7.5663     5.3278     0.6708     1.3350     3.9950     3.3252 
   C  50    7.2013     4.3626     1.3350     0.6708     5.0274     4.3619 
   C  51    7.6836     5.0252     1.1628     1.1607     4.6653     3.9956 

              C  49      C  50      C  51
              ---------------------------------
   C  49    0.0000 
   C  50    1.1542     0.0000 
   C  51    0.6704     0.6667     0.0000 



ATOMIC CHARGES
   C   1    0.2763552313
   C   2    0.2613655602
   N   3   -0.2027442649
   C   4    0.1773284595
   C   5    0.1759696143
   N   6   -0.1257172132
   N   7   -0.1772512385
   C   8    0.4216338279
   C   9    0.4216343956
   N  10   -0.1610378763
   N  11   -0.1610869055
   C  12    0.1313809152
   C  13    0.1288219696
   C  14    0.1896921341
   C  15    0.0271241122
   C  16    0.0270763170
   O  17   -0.2700883183
   O  18   -0.2714854137
   N  19   -0.2438378554
   C  20    0.0176318314
   C  21    0.0813057446
   C  22    0.0506474751
   O  23   -0.2245498767
   O  24   -0.2245498741
   C  25    0.1202469456
   C  26    0.0012176823
   C  27    0.0012176823
   O  28   -0.4294279723
   O  29   -0.4294279739
   C  30   -0.0044672925
   O  31   -0.2197274400
   C  32   -0.0203766072
   C  33   -0.0028149139
   C  34   -0.0028149139
   C  35    0.0022095409
   C  36    0.0022095409
   C  37    0.0022089027
   C  38    0.0022089027
   C  39    0.0022089027
   C  40    0.0022095409
   C  41    0.0988264765
   C  42    0.0191470039
   C  43    0.2573964822
   C  44    0.2573964822
   C  45   -0.0042099893
   C  46   -0.0042099893
   C  47    0.0206797353
   C  48    0.0031381936
   C  49   -0.0003218280
   C  50   -0.0003218280
   C  51   -0.0000200181


BOND ANGLES
   4    1    6   C3   C2  Nam    120.007
   4    1   17   C3   C2   O2    120.291
   6    1   17  Nam   C2   O2    119.702
   3    2    5  Nam   C2   C3    119.050
   3    2   18  Nam   C2   O2    121.492
   5    2   18   C3   C2   O2    119.458
   2    3   12   C2  Nam   C3    119.535
   1    4   10   C2   C3  Nam    120.011
   1    4   15   C2   C3   C3    120.108
  10    4   15  Nam   C3   C3    119.882
   2    5   11   C2   C3  Nam    119.669
   2    5   16   C2   C3   C3    120.180
  11    5   16  Nam   C3   C3    120.151
   1    6    7   C2  Nam   N3    120.501
   6    7   13  Nam   N3   C3    119.792
   6    7   25  Nam   N3   C3    120.595
  13    7   25   C3   N3   C3    119.613
  11    8   23  Nam   C2   O2    120.363
  11    8   29  Nam   C2   O3    120.153
  23    8   29   O2   C2   O3    119.484
  10    9   24  Nam   C2   O2    120.113
  10    9   28  Nam   C2   O3    120.543
  24    9   28   O2   C2   O3    119.344
   4   10    9   C3  Nam   C2    120.189
   5   11    8   C3  Nam   C2    119.487
   3   12   14  Nam   C3   C3    120.054
   3   12   22  Nam   C3   C3    119.535
  14   12   22   C3   C3   C3    120.411
   7   13   14   N3   C3   C3    120.411
  12   14   13   C3   C3   C3    120.411
  12   14   31   C3   C3   O3    120.054
  13   14   31   C3   C3   O3    119.535
   4   15   35   C3   C3   C3    120.595
   4   15   36   C3   C3   C3    164.128
   4   15   40   C3   C3   C3    120.142
  35   15   36   C3   C3   C3     75.277
  35   15   40   C3   C3   C3    119.264
  36   15   40   C3   C3   C3     43.986
   5   16   37   C3   C3   C3    120.417
   5   16   38   C3   C3   C3    119.310
   5   16   39   C3   C3   C3    164.573
  37   16   38   C3   C3   C3    120.273
  37   16   39   C3   C3   C3     44.155
  38   16   39   C3   C3   C3     76.117
  21   19   41  Car  Nar  Car    119.535
  21   20   26  Car  Car  Car    119.797
  26   20   27  Car  Car  Car    120.411
  21   20   27  Car  Car  Car    119.792
  19   21   20  Nar  Car  Car    120.154
  19   21   42  Nar  Car  Car    120.054
  20   21   42  Car  Car  Car    119.792
  12   22   32   C3   C3  Car    120.411
   7   25   30   N3   C3  Car    120.595
  20   26   34  Car  Car  Car    118.567
  20   27   33  Car  Car  Car    119.476
   9   28   43   C2   O3   C3    120.543
   8   29   44   C2   O3   C3    119.486
  25   30   33   C3  Car  Car    120.416
  25   30   34   C3  Car  Car    119.792
  33   30   34  Car  Car  Car    119.792
  22   32   45   C3  Car  Car    119.613
  22   32   46   C3  Car  Car    119.792
  45   32   46  Car  Car  Car    120.595
  27   33   30  Car  Car  Car    120.732
  26   34   30  Car  Car  Car    121.022
  19   41   47  Nar  Car  Car    120.411
  21   42   48  Car  Car  Car    119.792
  32   45   49  Car  Car  Car    119.613
  32   46   50  Car  Car  Car    119.792
  41   47   48  Car  Car  Car    119.439
  42   48   47  Car  Car  Car    120.769
  45   49   51  Car  Car  Car    120.229
  46   50   51  Car  Car  Car    120.411
  49   51   50  Car  Car  Car    119.360


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


CHIRAL ATOMS
  19   41   47   48      0.026
  19   41   47   48      0.026
  19   41   47   48      0.026
  19   41   47   48      0.026