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. 2022 Feb 24;28(3):66. doi: 10.1007/s00894-021-05023-5

Table 1.

Classical parameters for ebselen. Bond lengths are given in Å, and angles in degrees. Force constants are given in kcal/mol⋅Å2 or kcal/mol⋅radian2

Parameter x0 k
r(Se-N) 1.8586 434.67
r(Se-C) 1.8829 422.33
(C-Se-N) 86.6 610.7
(Se-N-Car) 119.6 182.7
(Se-N-CCO) 115.8 404.5
(C-C-Se) 119.4 329.2