BAO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
C1 | C7 | sing | 1.48Å | 1.41Å | |
C2 | C3 | doub | 1.36Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | doub | 1.41Å | 1.36Å | Aromatic |
C4 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | N4 | sing | 1.38Å | 1.34Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | N1 | doub | 1.30Å | 1.31Å | |
C7 | N2 | sing | 1.38Å | 1.34Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
N2 | HN21 | sing | 0.97Å | 1.02Å | |
N2 | HN22 | sing | 0.97Å | 1.02Å | |
N3 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
N4 | C8 | sing | 1.37Å | 1.34Å | Aromatic |
N4 | HN4 | sing | 0.97Å | 1.02Å | |
C8 | C9 | sing | 1.48Å | 1.43Å | |
C1' | C2' | sing | 1.40Å | 1.42Å | Aromatic |
C1' | C6' | doub | 1.39Å | 1.43Å | Aromatic |
C1' | C7' | sing | 1.48Å | 1.42Å | |
C2' | C3' | doub | 1.36Å | 1.42Å | Aromatic |
C2' | H2' | sing | 1.08Å | 1.10Å | |
C3' | C4' | sing | 1.40Å | 1.40Å | Aromatic |
C3' | H3' | sing | 1.08Å | 1.10Å | |
C4' | C5' | doub | 1.41Å | 1.36Å | Aromatic |
C4' | N3' | sing | 1.34Å | 1.34Å | Aromatic |
C5' | C6' | sing | 1.39Å | 1.40Å | Aromatic |
C5' | N4' | sing | 1.38Å | 1.34Å | Aromatic |
C6' | H6' | sing | 1.08Å | 1.10Å | |
C7' | N1' | doub | 1.30Å | 1.34Å | |
C7' | N2' | sing | 1.38Å | 1.35Å | |
N1' | H1' | sing | 0.97Å | 1.02Å | |
N2' | H2'1 | sing | 0.97Å | 1.02Å | |
N2' | H2'2 | sing | 0.97Å | 1.02Å | |
N3' | C8' | doub | 1.31Å | 1.33Å | Aromatic |
N4' | C8' | sing | 1.37Å | 1.33Å | Aromatic |
N4' | HN4' | sing | 0.97Å | 1.02Å | |
C8' | C9 | sing | 1.48Å | 1.43Å | |
C9 | O9 | doub | 1.22Å | 1.24Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 116.0° | 120.3° |
C2 | C1 | C7 | 121.6° | 119.9° |
C1 | C2 | C3 | 122.7° | 120.6° |
C1 | C2 | H2 | 118.9° | 119.7° |
C6 | C1 | C7 | 121.9° | 119.8° |
C1 | C6 | C5 | 121.2° | 119.6° |
C1 | C6 | H6 | 120.4° | 120.2° |
C1 | C7 | N1 | 119.7° | 120.0° |
C1 | C7 | N2 | 124.1° | 120.0° |
C3 | C2 | H2 | 118.4° | 119.7° |
C2 | C3 | C4 | 117.1° | 120.1° |
C2 | C3 | H3 | 122.2° | 119.9° |
C4 | C3 | H3 | 120.7° | 120.0° |
C3 | C4 | C5 | 122.9° | 119.5° |
C3 | C4 | N3 | 126.8° | 133.2° |
C5 | C4 | N3 | 110.3° | 107.2° |
C4 | C5 | C6 | 120.1° | 120.0° |
C4 | C5 | N4 | 109.2° | 106.2° |
C4 | N3 | C8 | 102.1° | 109.8° |
C6 | C5 | N4 | 130.7° | 133.9° |
C5 | C6 | H6 | 118.4° | 120.2° |
C5 | N4 | C8 | 102.2° | 107.0° |
C5 | N4 | HN4 | 128.8° | 126.5° |
N1 | C7 | N2 | 116.1° | 120.0° |
C7 | N1 | HN1 | 72.7° | 120.0° |
C7 | N2 | HN21 | 124.2° | 120.0° |
C7 | N2 | HN22 | 107.1° | 120.0° |
HN21 | N2 | HN22 | 107.0° | 120.0° |
N3 | C8 | N4 | 116.1° | 109.7° |
N3 | C8 | C9 | 121.9° | 125.1° |
C8 | N4 | HN4 | 129.0° | 126.5° |
N4 | C8 | C9 | 121.9° | 125.2° |
C8 | C9 | C8' | 126.0° | 120.0° |
C8 | C9 | O9 | 116.8° | 120.0° |
C2' | C1' | C6' | 116.8° | 120.2° |
C2' | C1' | C7' | 121.2° | 119.9° |
C1' | C2' | C3' | 121.5° | 120.6° |
C1' | C2' | H2' | 119.4° | 119.7° |
C6' | C1' | C7' | 121.7° | 119.9° |
C1' | C6' | C5' | 121.0° | 119.6° |
C1' | C6' | H6' | 120.5° | 120.2° |
C1' | C7' | N1' | 118.7° | 120.0° |
C1' | C7' | N2' | 123.8° | 120.0° |
C3' | C2' | H2' | 119.1° | 119.7° |
C2' | C3' | C4' | 118.4° | 120.0° |
C2' | C3' | H3' | 121.3° | 120.0° |
C4' | C3' | H3' | 120.3° | 120.0° |
C3' | C4' | C5' | 122.0° | 119.5° |
C3' | C4' | N3' | 127.8° | 133.2° |
C5' | C4' | N3' | 110.2° | 107.3° |
C4' | C5' | C6' | 120.2° | 120.0° |
C4' | C5' | N4' | 108.7° | 106.1° |
C4' | N3' | C8' | 102.2° | 109.8° |
C6' | C5' | N4' | 131.1° | 133.9° |
C5' | C6' | H6' | 118.5° | 120.2° |
C5' | N4' | C8' | 103.2° | 107.1° |
C5' | N4' | HN4' | 128.6° | 126.5° |
N1' | C7' | N2' | 117.5° | 120.0° |
C7' | N1' | H1' | 119.0° | 120.0° |
C7' | N2' | H2'1 | 123.9° | 120.0° |
C7' | N2' | H2'2 | 107.2° | 120.0° |
H2'1 | N2' | H2'2 | 107.1° | 120.0° |
N3' | C8' | N4' | 115.7° | 109.8° |
N3' | C8' | C9 | 123.4° | 125.1° |
C8' | N4' | HN4' | 128.2° | 126.5° |
N4' | C8' | C9 | 120.8° | 125.1° |
C8' | C9 | O9 | 116.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 171.9° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C1 | C2 | C3 | H3 | 179.9° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.5° |
C2 | C1 | C6 | H6 | 180.0° | 179.6° |
C2 | C1 | C7 | N1 | 163.1° | 180.0° |
C2 | C1 | C7 | N2 | 17.7° | 0.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.2° |
C6 | C1 | C2 | H2 | 179.9° | 179.8° |
C1 | C6 | C5 | C4 | 0.2° | 0.5° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | N4 | 179.7° | 179.8° |
C6 | C1 | C7 | N1 | 25.4° | 0.2° |
C6 | C1 | C7 | N2 | 153.8° | 179.8° |
C7 | C1 | C2 | C3 | 172.1° | 180.0° |
C7 | C1 | C2 | H2 | 7.9° | 0.0° |
C7 | C1 | C6 | C5 | 171.9° | 179.8° |
C7 | C1 | C6 | H6 | 8.1° | 0.1° |
C1 | C7 | N1 | N2 | 179.3° | 180.0° |
C1 | C7 | N1 | HN1 | 88.5° | 0.0° |
C1 | C7 | N2 | HN21 | 180.0° | 179.9° |
C1 | C7 | N2 | HN22 | 54.7° | 0.2° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C2 | C3 | C4 | N3 | 180.0° | 180.0° |
H2 | C2 | C3 | C4 | 179.8° | 180.0° |
H2 | C2 | C3 | H3 | 0.2° | 0.0° |
C3 | C4 | C5 | N3 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.2° |
C3 | C4 | C5 | N4 | 179.8° | 180.0° |
C3 | C4 | N3 | C8 | 180.0° | 180.0° |
H3 | C3 | C4 | C5 | 180.0° | 180.0° |
H3 | C3 | C4 | N3 | 0.0° | 0.0° |
C4 | C5 | C6 | N4 | 179.5° | 179.7° |
C4 | C5 | C6 | H6 | 179.8° | 179.6° |
C5 | C4 | N3 | C8 | 0.0° | 0.0° |
C4 | C5 | N4 | C8 | 0.3° | 0.0° |
C4 | C5 | N4 | HN4 | 179.6° | 180.0° |
N3 | C4 | C5 | C6 | 179.8° | 179.8° |
N3 | C4 | C5 | N4 | 0.2° | 0.0° |
C4 | N3 | C8 | N4 | 0.3° | 0.0° |
C4 | N3 | C8 | C9 | 178.4° | 180.0° |
C6 | C5 | N4 | C8 | 179.9° | 179.7° |
C6 | C5 | N4 | HN4 | 0.1° | 0.3° |
N4 | C5 | C6 | H6 | 0.3° | 0.0° |
C5 | N4 | C8 | N3 | 0.4° | 0.0° |
C5 | N4 | C8 | HN4 | 180.0° | 180.0° |
C5 | N4 | C8 | C9 | 178.2° | 180.0° |
N1 | C7 | N2 | HN21 | 0.7° | 0.1° |
N1 | C7 | N2 | HN22 | 126.0° | 179.8° |
N2 | C7 | N1 | HN1 | 92.2° | 180.0° |
C7 | N2 | HN21 | HN22 | 125.3° | 179.9° |
N3 | C8 | N4 | C9 | 178.7° | 180.0° |
N3 | C8 | N4 | HN4 | 179.6° | 180.0° |
N3 | C8 | C9 | C8' | 17.8° | 0.0° |
N3 | C8 | C9 | O9 | 152.8° | 180.0° |
N4 | C8 | C9 | C8' | 163.6° | 180.0° |
N4 | C8 | C9 | O9 | 25.8° | 0.0° |
HN4 | N4 | C8 | C9 | 1.8° | 0.0° |
C8 | C9 | C8' | N3' | 23.4° | 0.3° |
C8 | C9 | C8' | N4' | 158.8° | 180.0° |
C8 | C9 | C8' | O9 | 170.6° | 180.0° |
C2' | C1' | C6' | C7' | 174.0° | 180.0° |
C1' | C2' | C3' | H2' | 180.0° | 180.0° |
C1' | C2' | C3' | C4' | 0.0° | 0.0° |
C1' | C2' | C3' | H3' | 180.0° | 180.0° |
C2' | C1' | C6' | C5' | 0.1° | 0.0° |
C2' | C1' | C6' | H6' | 179.9° | 180.0° |
C2' | C1' | C7' | N1' | 162.9° | 180.0° |
C2' | C1' | C7' | N2' | 17.8° | 0.0° |
C6' | C1' | C2' | C3' | 0.1° | 0.0° |
C6' | C1' | C2' | H2' | 180.0° | 180.0° |
C1' | C6' | C5' | C4' | 0.0° | 0.0° |
C1' | C6' | C5' | H6' | 180.0° | 180.0° |
C1' | C6' | C5' | N4' | 179.9° | 180.0° |
C6' | C1' | C7' | N1' | 23.3° | 0.0° |
C6' | C1' | C7' | N2' | 156.0° | 180.0° |
C7' | C1' | C2' | C3' | 174.0° | 180.0° |
C7' | C1' | C2' | H2' | 6.0° | 0.0° |
C7' | C1' | C6' | C5' | 174.0° | 180.0° |
C7' | C1' | C6' | H6' | 6.0° | 0.0° |
C1' | C7' | N1' | N2' | 179.3° | 180.0° |
C1' | C7' | N1' | H1' | 65.2° | 179.9° |
C1' | C7' | N2' | H2'1 | 180.0° | 179.9° |
C1' | C7' | N2' | H2'2 | 54.7° | 0.0° |
C2' | C3' | C4' | H3' | 180.0° | 180.0° |
C2' | C3' | C4' | C5' | 0.1° | 0.0° |
C2' | C3' | C4' | N3' | 179.8° | 179.7° |
H2' | C2' | C3' | C4' | 180.0° | 180.0° |
H2' | C2' | C3' | H3' | 0.0° | 0.0° |
C3' | C4' | C5' | N3' | 179.9° | 179.8° |
C3' | C4' | C5' | C6' | 0.1° | 0.0° |
C3' | C4' | C5' | N4' | 179.9° | 180.0° |
C3' | C4' | N3' | C8' | 179.7° | 179.9° |
H3' | C3' | C4' | C5' | 179.9° | 180.0° |
H3' | C3' | C4' | N3' | 0.2° | 0.3° |
C4' | C5' | C6' | N4' | 179.9° | 180.0° |
C4' | C5' | C6' | H6' | 180.0° | 180.0° |
C5' | C4' | N3' | C8' | 0.2° | 0.4° |
C4' | C5' | N4' | C8' | 0.5° | 0.0° |
C4' | C5' | N4' | HN4' | 179.5° | 180.0° |
N3' | C4' | C5' | C6' | 179.8° | 179.8° |
N3' | C4' | C5' | N4' | 0.2° | 0.2° |
C4' | N3' | C8' | N4' | 0.5° | 0.4° |
C4' | N3' | C8' | C9 | 177.3° | 179.8° |
C6' | C5' | N4' | C8' | 179.5° | 180.0° |
C6' | C5' | N4' | HN4' | 0.5° | 0.0° |
N4' | C5' | C6' | H6' | 0.0° | 0.0° |
C5' | N4' | C8' | N3' | 0.7° | 0.2° |
C5' | N4' | C8' | HN4' | 180.0° | 180.0° |
C5' | N4' | C8' | C9 | 177.2° | 180.0° |
N1' | C7' | N2' | H2'1 | 0.7° | 0.1° |
N1' | C7' | N2' | H2'2 | 124.6° | 180.0° |
N2' | C7' | N1' | H1' | 115.5° | 0.1° |
C7' | N2' | H2'1 | H2'2 | 125.3° | 179.9° |
N3' | C8' | N4' | C9 | 177.9° | 179.8° |
N3' | C8' | N4' | HN4' | 179.3° | 179.8° |
N3' | C8' | C9 | O9 | 147.2° | 179.7° |
N4' | C8' | C9 | O9 | 30.6° | 0.0° |
HN4' | N4' | C8' | C9 | 2.8° | 0.0° |