BAK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | C7 | sing | 1.48Å | 1.42Å | |
C2 | C3 | doub | 1.36Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
C4 | N3 | sing | 1.34Å | 1.30Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C5 | N4 | sing | 1.38Å | 1.32Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | N1 | doub | 1.33Å | 1.30Å | |
C7 | N2 | sing | 1.33Å | 1.31Å | |
C8 | C9 | sing | 1.48Å | 1.44Å | |
C8 | N3 | doub | 1.31Å | 1.29Å | Aromatic |
C8 | N4 | sing | 1.37Å | 1.31Å | Aromatic |
C9 | C8' | sing | 1.48Å | 1.45Å | |
C9 | O9 | doub | 1.22Å | 1.22Å | |
N1 | HH11 | sing | 0.97Å | 1.00Å | |
N1 | HH12 | sing | 0.97Å | 0.99Å | |
N2 | HH21 | sing | 0.97Å | 1.01Å | |
N2 | HH22 | sing | 0.97Å | 0.99Å | |
N4 | HN4 | sing | 0.97Å | 1.02Å | |
C1' | C2' | sing | 1.40Å | 1.43Å | Aromatic |
C1' | C6' | doub | 1.39Å | 1.44Å | Aromatic |
C1' | C7' | sing | 1.48Å | 1.40Å | |
C2' | C3' | doub | 1.36Å | 1.40Å | Aromatic |
C2' | H2' | sing | 1.08Å | 1.08Å | |
C3' | C4' | sing | 1.40Å | 1.38Å | Aromatic |
C3' | H3' | sing | 1.08Å | 1.08Å | |
C4' | C5' | doub | 1.41Å | 1.33Å | Aromatic |
C4' | N3' | sing | 1.34Å | 1.30Å | Aromatic |
C5' | C6' | sing | 1.39Å | 1.39Å | Aromatic |
C5' | N4' | sing | 1.38Å | 1.32Å | Aromatic |
C6' | H6' | sing | 1.08Å | 1.08Å | |
C7' | N1' | doub | 1.33Å | 1.31Å | |
C7' | N2' | sing | 1.33Å | 1.31Å | |
C8' | N3' | doub | 1.31Å | 1.28Å | Aromatic |
C8' | N4' | sing | 1.37Å | 1.30Å | Aromatic |
N1' | H1'1 | sing | 0.97Å | 1.00Å | |
N1' | H1'2 | sing | 0.97Å | 1.01Å | |
N2' | H2'1 | sing | 0.97Å | 1.01Å | |
N2' | H2'2 | sing | 0.97Å | 1.00Å | |
N4' | HN4' | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 117.6° | 120.2° |
C2 | C1 | C7 | 122.3° | 119.9° |
C1 | C2 | C3 | 122.3° | 120.6° |
C1 | C2 | H2 | 119.4° | 119.7° |
C6 | C1 | C7 | 120.1° | 119.9° |
C1 | C6 | C5 | 118.9° | 119.6° |
C1 | C6 | H6 | 121.3° | 120.2° |
C1 | C7 | N1 | 119.3° | 120.0° |
C1 | C7 | N2 | 121.5° | 120.0° |
C3 | C2 | H2 | 118.3° | 119.7° |
C2 | C3 | C4 | 115.8° | 120.0° |
C2 | C3 | H3 | 122.0° | 120.0° |
C4 | C3 | H3 | 122.2° | 120.0° |
C3 | C4 | C5 | 123.8° | 119.6° |
C3 | C4 | N3 | 129.9° | 133.2° |
C5 | C4 | N3 | 106.4° | 107.2° |
C4 | C5 | C6 | 121.6° | 120.0° |
C4 | C5 | N4 | 108.8° | 106.2° |
C4 | N3 | C8 | 108.8° | 109.8° |
C6 | C5 | N4 | 129.6° | 133.9° |
C5 | C6 | H6 | 119.9° | 120.2° |
C5 | N4 | C8 | 105.4° | 107.0° |
C5 | N4 | HN4 | 127.6° | 126.5° |
N1 | C7 | N2 | 119.2° | 120.0° |
C7 | N1 | HH11 | 120.7° | 120.0° |
C7 | N1 | HH12 | 123.1° | 120.0° |
C7 | N2 | HH21 | 120.0° | 120.1° |
C7 | N2 | HH22 | 122.2° | 120.0° |
C9 | C8 | N3 | 124.1° | 125.1° |
C9 | C8 | N4 | 125.1° | 125.1° |
C8 | C9 | C8' | 129.5° | 120.0° |
C8 | C9 | O9 | 115.1° | 120.0° |
N3 | C8 | N4 | 110.7° | 109.8° |
C8 | N4 | HN4 | 127.0° | 126.5° |
C8' | C9 | O9 | 115.4° | 120.0° |
C9 | C8' | N3' | 123.7° | 125.1° |
C9 | C8' | N4' | 127.8° | 125.2° |
HH11 | N1 | HH12 | 116.2° | 120.0° |
HH21 | N2 | HH22 | 117.7° | 119.9° |
C2' | C1' | C6' | 117.4° | 120.2° |
C2' | C1' | C7' | 121.0° | 119.9° |
C1' | C2' | C3' | 121.7° | 120.6° |
C1' | C2' | H2' | 120.2° | 119.7° |
C6' | C1' | C7' | 121.6° | 119.9° |
C1' | C6' | C5' | 118.7° | 119.6° |
C1' | C6' | H6' | 121.2° | 120.2° |
C1' | C7' | N1' | 120.7° | 119.9° |
C1' | C7' | N2' | 119.1° | 120.0° |
C3' | C2' | H2' | 118.1° | 119.7° |
C2' | C3' | C4' | 116.7° | 120.1° |
C2' | C3' | H3' | 121.5° | 120.0° |
C4' | C3' | H3' | 121.8° | 119.9° |
C3' | C4' | C5' | 124.0° | 119.5° |
C3' | C4' | N3' | 129.2° | 133.2° |
C5' | C4' | N3' | 106.8° | 107.2° |
C4' | C5' | C6' | 121.5° | 119.9° |
C4' | C5' | N4' | 107.3° | 106.2° |
C4' | N3' | C8' | 109.7° | 109.8° |
C6' | C5' | N4' | 131.2° | 133.9° |
C5' | C6' | H6' | 120.1° | 120.2° |
C5' | N4' | C8' | 107.6° | 107.1° |
C5' | N4' | HN4' | 126.5° | 126.5° |
N1' | C7' | N2' | 120.2° | 120.1° |
C7' | N1' | H1'1 | 120.0° | 120.1° |
C7' | N1' | H1'2 | 124.3° | 119.9° |
C7' | N2' | H2'1 | 118.9° | 120.0° |
C7' | N2' | H2'2 | 122.4° | 120.1° |
N3' | C8' | N4' | 108.4° | 109.7° |
C8' | N4' | HN4' | 125.8° | 126.4° |
H1'1 | N1' | H1'2 | 115.7° | 120.0° |
H2'1 | N2' | H2'2 | 116.7° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 179.9° | 179.7° |
C1 | C2 | C3 | H2 | 179.9° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H3 | 179.7° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.5° |
C2 | C1 | C6 | H6 | 179.7° | 179.7° |
C2 | C1 | C7 | N1 | 167.9° | 180.0° |
C2 | C1 | C7 | N2 | 12.0° | 0.0° |
C6 | C1 | C2 | C3 | 0.2° | 0.3° |
C6 | C1 | C2 | H2 | 179.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.0° | 0.5° |
C1 | C6 | C5 | H6 | 179.8° | 179.8° |
C1 | C6 | C5 | N4 | 178.7° | 179.8° |
C6 | C1 | C7 | N1 | 12.0° | 0.3° |
C6 | C1 | C7 | N2 | 168.1° | 179.7° |
C7 | C1 | C2 | C3 | 179.8° | 180.0° |
C7 | C1 | C2 | H2 | 0.2° | 0.0° |
C7 | C1 | C6 | C5 | 179.8° | 179.7° |
C7 | C1 | C6 | H6 | 0.4° | 0.1° |
C1 | C7 | N1 | N2 | 179.9° | 180.0° |
C1 | C7 | N1 | HH11 | 4.0° | 0.0° |
C1 | C7 | N1 | HH12 | 173.5° | 180.0° |
C1 | C7 | N2 | HH21 | 2.8° | 180.0° |
C1 | C7 | N2 | HH22 | 179.2° | 0.3° |
C2 | C3 | C4 | H3 | 179.6° | 179.9° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | N3 | 178.6° | 180.0° |
H2 | C2 | C3 | C4 | 180.0° | 180.0° |
H2 | C2 | C3 | H3 | 0.4° | 0.1° |
C3 | C4 | C5 | N3 | 179.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.2° |
C3 | C4 | C5 | N4 | 179.1° | 180.0° |
C3 | C4 | N3 | C8 | 178.6° | 180.0° |
H3 | C3 | C4 | C5 | 179.5° | 180.0° |
H3 | C3 | C4 | N3 | 1.8° | 0.1° |
C4 | C5 | C6 | N4 | 178.8° | 179.7° |
C4 | C5 | C6 | H6 | 179.8° | 179.7° |
C5 | C4 | N3 | C8 | 0.3° | 0.0° |
C4 | C5 | N4 | C8 | 0.4° | 0.0° |
C4 | C5 | N4 | HN4 | 179.5° | 179.9° |
N3 | C4 | C5 | C6 | 178.9° | 179.8° |
N3 | C4 | C5 | N4 | 0.1° | 0.0° |
C4 | N3 | C8 | C9 | 175.3° | 180.0° |
C4 | N3 | C8 | N4 | 0.6° | 0.0° |
C6 | C5 | N4 | C8 | 178.4° | 179.7° |
C6 | C5 | N4 | HN4 | 1.6° | 0.2° |
N4 | C5 | C6 | H6 | 1.5° | 0.0° |
C5 | N4 | C8 | C9 | 175.2° | 180.0° |
C5 | N4 | C8 | N3 | 0.6° | 0.0° |
C5 | N4 | C8 | HN4 | 180.0° | 179.9° |
C7 | N1 | HH11 | HH12 | 177.7° | 180.0° |
N1 | C7 | N2 | HH21 | 177.1° | 0.0° |
N1 | C7 | N2 | HH22 | 0.7° | 179.7° |
N2 | C7 | N1 | HH11 | 176.0° | 180.0° |
N2 | C7 | N1 | HH12 | 6.5° | 0.0° |
C7 | N2 | HH21 | HH22 | 176.6° | 179.7° |
C9 | C8 | N3 | N4 | 175.9° | 180.0° |
C8 | C9 | C8' | O9 | 179.4° | 179.9° |
C9 | C8 | N4 | HN4 | 4.8° | 0.0° |
C8 | C9 | C8' | N3' | 1.4° | 0.2° |
C8 | C9 | C8' | N4' | 177.8° | 180.0° |
N3 | C8 | C9 | C8' | 4.8° | 0.0° |
N3 | C8 | C9 | O9 | 175.9° | 180.0° |
N3 | C8 | N4 | HN4 | 179.3° | 179.9° |
N4 | C8 | C9 | C8' | 170.6° | 180.0° |
N4 | C8 | C9 | O9 | 8.8° | 0.1° |
C9 | C8' | N3' | C4' | 179.9° | 179.8° |
C9 | C8' | N4' | C5' | 179.8° | 180.0° |
C9 | C8' | N3' | N4' | 179.3° | 179.8° |
C9 | C8' | N4' | HN4' | 0.1° | 0.0° |
O9 | C9 | C8' | N3' | 178.0° | 179.7° |
O9 | C9 | C8' | N4' | 2.8° | 0.1° |
C2' | C1' | C6' | C7' | 179.8° | 179.9° |
C1' | C2' | C3' | H2' | 179.9° | 179.9° |
C1' | C2' | C3' | C4' | 0.1° | 0.0° |
C1' | C2' | C3' | H3' | 180.0° | 179.9° |
C2' | C1' | C6' | C5' | 0.3° | 0.0° |
C2' | C1' | C6' | H6' | 179.8° | 180.0° |
C2' | C1' | C7' | N1' | 177.6° | 30.1° |
C2' | C1' | C7' | N2' | 2.1° | 150.0° |
C6' | C1' | C2' | C3' | 0.1° | 0.0° |
C6' | C1' | C2' | H2' | 179.8° | 179.9° |
C1' | C6' | C5' | C4' | 0.4° | 0.0° |
C1' | C6' | C5' | H6' | 179.5° | 180.0° |
C1' | C6' | C5' | N4' | 179.9° | 179.9° |
C6' | C1' | C7' | N1' | 2.1° | 150.0° |
C6' | C1' | C7' | N2' | 178.1° | 29.9° |
C7' | C1' | C2' | C3' | 179.7° | 179.9° |
C7' | C1' | C2' | H2' | 0.4° | 0.0° |
C7' | C1' | C6' | C5' | 179.4° | 180.0° |
C7' | C1' | C6' | H6' | 0.0° | 0.1° |
C1' | C7' | N1' | N2' | 179.8° | 179.9° |
C1' | C7' | N1' | H1'1 | 1.4° | 0.1° |
C1' | C7' | N1' | H1'2 | 179.6° | 180.0° |
C1' | C7' | N2' | H2'1 | 8.6° | 180.0° |
C1' | C7' | N2' | H2'2 | 172.2° | 0.1° |
C2' | C3' | C4' | H3' | 179.9° | 179.9° |
C2' | C3' | C4' | C5' | 0.0° | 0.1° |
C2' | C3' | C4' | N3' | 180.0° | 179.6° |
H2' | C2' | C3' | C4' | 180.0° | 179.9° |
H2' | C2' | C3' | H3' | 0.1° | 0.0° |
C3' | C4' | C5' | N3' | 180.0° | 179.7° |
C3' | C4' | C5' | C6' | 0.3° | 0.0° |
C3' | C4' | C5' | N4' | 180.0° | 180.0° |
C3' | C4' | N3' | C8' | 179.7° | 179.9° |
H3' | C3' | C4' | C5' | 179.9° | 179.9° |
H3' | C3' | C4' | N3' | 0.1° | 0.5° |
C4' | C5' | C6' | N4' | 179.7° | 179.9° |
C4' | C5' | C6' | H6' | 179.9° | 180.0° |
C5' | C4' | N3' | C8' | 0.4° | 0.4° |
C4' | C5' | N4' | C8' | 0.3° | 0.0° |
C4' | C5' | N4' | HN4' | 179.7° | 180.0° |
N3' | C4' | C5' | C6' | 179.7° | 179.7° |
N3' | C4' | C5' | N4' | 0.0° | 0.3° |
C4' | N3' | C8' | N4' | 0.5° | 0.4° |
C6' | C5' | N4' | C8' | 180.0° | 179.9° |
C6' | C5' | N4' | HN4' | 0.0° | 0.1° |
N4' | C5' | C6' | H6' | 0.4° | 0.1° |
C5' | N4' | C8' | N3' | 0.5° | 0.3° |
C5' | N4' | C8' | HN4' | 180.0° | 180.0° |
C7' | N1' | H1'1 | H1'2 | 179.1° | 179.9° |
N1' | C7' | N2' | H2'1 | 171.6° | 0.0° |
N1' | C7' | N2' | H2'2 | 8.0° | 180.0° |
N2' | C7' | N1' | H1'1 | 178.8° | 180.0° |
N2' | C7' | N1' | H1'2 | 0.2° | 0.0° |
C7' | N2' | H2'1 | H2'2 | 164.5° | 180.0° |
N3' | C8' | N4' | HN4' | 179.5° | 179.8° |