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. 2017 Oct 17;22(10):1744. doi: 10.3390/molecules22101744

Table 5.

Selected theoretically and experimental bond angles (°) of the conformers of the target molecules.

Bond Angle I II III Exp
ct cc Δcc−ct tt Δtt−ct ct cc Δcc−ct tt Δtt−ct ct cc Δcc−ct tt Δtt−ct
C9–N1–C2 109.20 109.20 0.00 109.20 0.00 109.30 109.20 −0.10 109.20 −0.10 109.20 109.20 0.00 109.20 0.00 108.70 b
C3–C10–C11 113.40 113.40 0.00 113.70 0.30 112.90 113.10 0.20 113.10 0.20 111.40 113.10 1.70 111.40 0.00 113.11 a
C9′−N1′−C2′ 109.20 109.30 0.10 109.20 0.00 109.30 109.20 −0.10 109.20 −0.10 109.20 109.20 0.00 109.20 0.00 108.80 b
C3′−C10–C11 111.10 111.30 0.20 111.00 −0.10 111.60 111.50 −0.10 111.60 0.00 113.10 111.40 −1.70 113.10 0.00 110.60 a
C11–C12–C13 118.20 118.00 −0.20 118.20 0.00 122.00 122.40 0.40 121.80 −0.20 121.00 120.90 −0.10 120.90 −0.10 119.20 b
C12–C13–C14 122.10 122.10 0.00 122.10 0.00 117.90 117.60 −0.30 118.40 0.50 121.30 121.60 0.30 121.10 −0.20 123.00 b
C14–C15–C16 119.90 119.80 −0.10 119.90 0.00 119.90 120.00 0.10 120.00 0.10 121.80 121.80 0.00 121.40 −0.40 123.00 b
C15–C16–C11 121.50 121.40 −0.10 121.60 0.10 120.80 120.70 −0.10 120.90 0.10 121.50 120.70 −0.80 120.70 −0.80 119.40 b
C11–C12–B 124.90 124.90 0.00 125.80 0.90 - - - - - - - - - - 121.90 b
B–C12–C13 116.90 117.10 0.20 116.00 −0.90 - - - - - - - - - - 121.90 b
C12–B–O1 121.30 124.30 3.00 121.10 −0.20 - - - - - - - - - - 118.20 b
C12–B–O2 121.90 120.70 −1.20 116.90 −5.00 − - - - - - - - - - 122.20 b
C12–C13–B - - - - - 119.90 121.00 1.10 120.80 0.90 - - - - - 121.90 b
B–C13–C14 - - - - - 122.20 121.40 −0.80 120.90 −1.30 - - - - - 122.70 b
C13–B–O1 - - - - - 119.00 122.50 3.50 118.50 −0.50 - - - - - 118.20 b
C13–B–O2 - - - - - 124.10 122.60 −1.50 118.40 −5.70 - - - - - 122.20 b
C13–C14–B - - - - - - - - - - 120.20 121.60 1.40 121.20 1.00 121.90 b
B–C14–C15 - - - - - - - - - - 122.70 121.60 −1.10 121.20 −1.50 122.70 b
C14–B–O1 - - - - - - - - - - 118.80 122.60 3.80 118.40 −0.40 118.20 b
C14–B–O2 - - - - - - - - - - 124.30 122.50 −1.80 118.50 −5.80 122.20 b
B–O1–H(O1) 112.10 113.60 1.50 116.10 4.00 112.10 113.30 1.20 116.20 4.10 112.20 113.40 1.20 116.20 4.00 111.40 b
B–O2–H(O2) 113.70 113.00 −0.70 115.80 2.10 114.40 113.40 −1.00 116.10 1.70 114.60 113.30 −1.30 116.20 1.60 115.60 b
O1–B–O2 116.70 114.90 −1.80 122.00 5.30 116.90 114.90 −2.00 126.10 9.20 116.90 114.80 −2.10 123.10 6.20 119.50 b

a Value obtained from Kumar et al., [19]; b Value obtained from Maciejewska et al., [20] for 5,5-dicyano-3,3′-bis(diindolyl)methane.