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Calcium Hopantenate
calcium bis{4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate} |
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ID: BBC/455 CAS:17097-76-6 Supplier:Aronis SMILES:C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].[Ca+2] FORMULA: C20H36CaN2O10
MASS: 504.5852
EXACT MASS: 504.1995863
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 16.0916 0.0000
C 3 2.3042 18.3958 0.0000
C 4 18.3958 2.3042 20.7000 0.0000
C 5 1.3521 17.2718 1.3270 19.5744 0.0000
C 6 17.2676 1.3484 19.5702 1.3306 18.4208 0.0000
C 7 5.7821 10.3725 8.0748 12.6726 6.9083 11.5125
C 8 10.3683 5.7863 12.6684 8.0789 11.5125 6.9083
O 9 6.9083 9.1833 9.2125 11.4875 8.1039 10.3683
O 10 9.2083 6.8833 11.5125 9.1875 10.3975 8.0748
O 11 1.3167 16.1454 2.6539 18.4429 2.3154 17.3696
O 12 16.1454 1.3167 18.4429 2.6539 17.3738 2.3133
O 13 6.0786 10.5407 8.2896 12.8106 7.0319 11.5871
O 14 10.5365 6.0826 12.8065 8.2937 11.5871 7.0319
N 15 1.3270 14.9697 3.5089 17.2718 2.3042 16.1166
N 16 14.9697 1.3270 17.2718 3.5089 16.1208 2.3000
O 17 2.3118 17.3733 2.2972 19.6640 1.3125 18.4675
O 18 17.3691 2.3097 19.6599 2.2993 18.4675 1.3125
Ca 19 8.0748 8.0748 10.3725 10.3725 9.2125 9.2083
C 20 19.5694 3.5287 21.8724 1.3360 20.7684 2.6664
C 21 3.5287 19.5694 1.3360 21.8724 2.6627 20.7642
C 22 2.0031 17.7742 1.3179 20.0742 1.8869 18.9879
C 23 19.0854 3.1786 21.3858 1.3339 20.2224 1.8587
C 24 17.7742 2.0031 20.0742 1.3179 18.9921 1.8879
C 25 3.1824 19.0895 1.3360 21.3899 1.8586 20.2223
O 26 20.6958 4.6042 23.0000 2.3000 21.8732 3.5089
O 27 4.6042 20.6958 2.3000 23.0000 3.5048 21.8690
C 28 11.4875 4.6041 13.7917 6.9083 12.6726 5.8069
C 29 4.6041 11.4875 6.9083 13.7917 5.8111 12.6684
C 30 13.7875 2.3041 16.0917 4.6083 14.9698 3.5333
C 31 2.3000 13.7916 4.6042 16.0958 3.5334 14.9697
C 32 12.6684 3.5088 14.9698 5.7863 13.8167 4.6041
C 33 3.5088 12.6684 5.7863 14.9698 4.6083 13.8125
C 7 C 8 O 9 O 10 O 11 O 12
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C 7 0.0000
C 8 4.6042 0.0000
O 9 1.3521 3.5048 0.0000
O 10 3.5334 1.3270 2.3000 0.0000
O 11 6.0800 10.5373 7.0327 9.3020 0.0000
O 12 10.5415 6.0839 9.2772 7.0081 16.0916 0.0000
O 13 1.3125 4.7876 2.3118 4.0002 6.6286 10.8672
O 14 4.7876 1.3125 3.9749 2.2972 10.8632 6.6323
N 15 4.6041 9.2083 5.8111 8.0997 2.3008 15.0872
N 16 9.2125 4.6083 8.0748 5.7863 15.0872 2.3008
O 17 7.0319 11.5871 8.3180 10.5652 3.5120 17.5733
O 18 11.5871 7.0319 10.5365 8.2896 17.5692 3.5106
Ca 19 2.3042 2.3000 1.3270 1.3484 8.2907 8.2907
C 20 13.8817 9.3097 12.6671 10.3709 19.5694 3.5286
C 21 9.3055 13.8775 10.3959 12.6921 3.5286 19.5694
C 22 7.6096 12.1298 8.6301 10.9141 1.6552 17.7384
C 23 13.3170 8.7174 12.1972 9.9101 19.2106 3.8599
C 24 12.1339 7.6137 10.8892 8.6053 17.7384 1.6552
C 25 8.7173 13.3169 9.9390 12.2262 3.8630 19.2147
O 26 14.9698 10.3725 13.7875 11.4875 20.7376 4.7888
O 27 10.3683 14.9656 11.5125 13.8125 4.7888 20.7376
C 28 5.7864 1.3306 4.5792 2.2792 11.5627 4.7887
C 29 1.3270 5.7822 2.3042 4.6042 4.7887 11.5627
C 30 8.0749 3.5089 6.8792 4.5792 13.8502 2.6538
C 31 3.5088 8.0748 4.6083 6.9083 2.6502 13.8543
C 32 6.9084 2.3042 5.7822 3.5089 12.8071 3.9805
C 33 2.3000 6.9042 3.5334 5.8070 3.9805 12.8071
O 13 O 14 N 15 N 16 O 17 O 18
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O 13 0.0000
O 14 4.6042 0.0000
N 15 4.7875 9.3014 0.0000
N 16 9.3055 4.7916 13.8166 0.0000
O 17 6.9083 11.5125 2.6518 16.1741 0.0000
O 18 11.5125 6.9083 16.1700 2.6481 18.4208 0.0000
Ca 19 2.6518 2.6481 6.9083 6.9083 9.3055 9.3014
C 20 14.0693 9.5872 18.4696 4.7957 20.8943 3.5148
C 21 9.5832 14.0652 4.7957 18.4696 3.5121 20.8901
C 22 8.0261 12.3954 3.3284 16.7000 3.1739 19.1587
C 23 13.3345 8.7440 17.9189 4.1238 20.2339 1.9798
C 24 12.3994 8.0300 16.7000 3.3284 19.1628 3.1745
C 25 8.7439 13.3344 4.1279 17.9230 1.9797 20.2338
O 26 15.0868 10.5407 19.5702 5.7822 21.9534 3.9785
O 27 10.5365 15.0826 5.7822 19.5702 3.9749 21.9492
C 28 6.0826 2.2993 10.3725 3.5333 12.8106 6.1022
C 29 2.2972 6.0787 3.5333 10.3725 6.1062 12.8065
C 30 8.2897 3.9785 12.6684 1.3520 15.0868 4.0001
C 31 3.9784 8.2896 1.3484 12.6725 4.0002 15.0867
C 32 7.0320 2.6518 11.5125 2.3041 13.8789 4.7875
C 33 2.6481 7.0278 2.3041 11.5125 4.7916 13.8747
Ca 19 C 20 C 21 C 22 C 23 C 24
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Ca 19 0.0000
C 20 11.5904 0.0000
C 21 11.5904 23.0250 0.0000
C 22 9.8620 21.2097 1.8839 0.0000
C 23 11.0146 1.8905 22.5902 20.8238 0.0000
C 24 9.8620 1.8839 21.2097 19.3834 2.6518 0.0000
C 25 11.0187 22.5943 1.8894 2.6538 22.0125 20.8279
O 26 12.6684 1.3143 24.1715 22.3709 2.0150 3.1710
O 27 12.6684 24.1715 1.3143 3.1710 23.6827 22.3709
C 28 3.5089 8.0976 14.9687 13.1829 7.6513 6.3534
C 29 3.5089 14.9687 8.0976 6.3534 14.4926 13.1829
C 30 5.7822 5.8082 17.2668 15.4756 5.3894 4.1117
C 31 5.7863 17.2709 5.8042 4.1077 16.7903 15.4797
C 32 4.6042 7.0374 16.1725 14.4119 6.4179 5.4049
C 33 4.6042 16.1725 7.0374 5.4049 15.6158 14.4119
C 25 O 26 O 27 C 28 C 29 C 30
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C 25 0.0000
O 26 23.6868 0.0000
O 27 2.0116 25.3000 0.0000
C 28 14.4967 9.2083 16.0917 0.0000
C 29 7.6554 16.0917 9.2083 6.8834 0.0000
C 30 16.7903 6.9083 18.3917 2.3000 9.1834 0.0000
C 31 5.3894 18.3958 6.9042 9.1875 2.3041 11.4875
C 32 15.6199 8.0748 17.2677 1.3484 8.0749 1.3270
C 33 6.4220 17.2677 8.0748 8.0749 1.3484 10.3684
C 31 C 32 C 33
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C 31 0.0000
C 32 10.3725 0.0000
C 33 1.3305 9.2084 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
O 9 -0.5000000000
O 10 -0.5000000000
O 11 0.0000000000
O 12 0.0000000000
O 13 -0.5000000000
O 14 -0.5000000000
N 15 0.0000000000
N 16 0.0000000000
O 17 0.0000000000
O 18 0.0000000000
Ca 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
O 26 0.0000000000
O 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
BOND ANGLES
17 5 1 O3 C3 C2 120.356
18 6 2 O3 C3 C2 120.446
1 5 17 C2 C3 O3 120.356
2 6 18 C2 C3 O3 120.446
TORSION ANGLES
21 3 5 1 179.974
21 3 5 17 0.026
22 3 5 1 0.026
22 3 5 17 179.974
25 3 5 1 179.974
25 3 5 17 0.026
20 4 6 2 179.974
20 4 6 18 0.026
23 4 6 2 179.974
23 4 6 18 0.026
24 4 6 2 0.026
24 4 6 18 179.974
3 5 1 11 0.026
3 5 1 15 179.974
17 5 1 11 179.974
17 5 1 15 0.026
4 6 2 12 0.026
4 6 2 16 179.974
18 6 2 12 179.974
18 6 2 16 0.026
9 7 29 33 179.974
13 7 29 33 0.026
10 8 28 32 179.974
14 8 28 32 0.026
31 15 1 5 179.974
31 15 1 11 0.026
30 16 2 6 179.974
30 16 2 12 0.026
26 20 4 6 0.026
26 20 4 23 0.026
26 20 4 24 179.974
27 21 3 5 0.026
27 21 3 22 179.974
27 21 3 25 0.026
8 28 32 30 179.974
7 29 33 31 179.974
32 30 16 2 179.974
33 31 15 1 179.974
28 32 30 16 179.974
29 33 31 15 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 5 is chiral: clockwise
C 6 is chiral: clockwise
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