BAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.45Å | 1.40Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.29Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.32Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | N1 | sing | 1.34Å | 1.30Å | |
| C7 | N2 | doub | 1.28Å | 1.31Å | |
| C8 | C9 | sing | 1.47Å | 1.57Å | |
| C8 | N3 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C8' | sing | 1.52Å | 1.54Å | |
| C9 | H91 | sing | 1.11Å | 1.10Å | |
| C9 | H92 | sing | 1.11Å | 1.10Å | |
| N1 | HH11 | sing | 1.01Å | 1.00Å | |
| N1 | HH12 | sing | 1.01Å | 1.00Å | |
| N2 | HH21 | sing | 1.03Å | 1.00Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C1' | C2' | sing | 1.40Å | 1.42Å | Aromatic |
| C1' | C6' | doub | 1.40Å | 1.41Å | Aromatic |
| C1' | H1' | sing | 1.09Å | 1.08Å | |
| C2' | C3' | doub | 1.40Å | 1.41Å | Aromatic |
| C2' | H2' | sing | 1.09Å | 1.08Å | |
| C3' | C4' | sing | 1.40Å | 1.38Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | doub | 1.39Å | 1.34Å | Aromatic |
| C4' | N3' | sing | 1.37Å | 1.29Å | Aromatic |
| C5' | C6' | sing | 1.41Å | 1.37Å | Aromatic |
| C5' | N4' | sing | 1.38Å | 1.31Å | Aromatic |
| C6' | H6' | sing | 1.09Å | 1.08Å | |
| C8' | N3' | sing | 1.34Å | 1.31Å | Aromatic |
| C8' | N4' | doub | 1.29Å | 1.32Å | Aromatic |
| N3' | HN3' | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.7° | 121.0° |
| C2 | C1 | C7 | 122.3° | 119.5° |
| C1 | C2 | C3 | 122.0° | 121.2° |
| C1 | C2 | H2 | 119.0° | 120.0° |
| C6 | C1 | C7 | 120.0° | 119.4° |
| C1 | C6 | C5 | 117.8° | 118.5° |
| C1 | C6 | H6 | 121.1° | 120.9° |
| C1 | C7 | N1 | 118.8° | 122.1° |
| C1 | C7 | N2 | 119.5° | 120.6° |
| C3 | C2 | H2 | 119.0° | 118.8° |
| C2 | C3 | C4 | 115.9° | 116.8° |
| C2 | C3 | H3 | 122.1° | 121.3° |
| C4 | C3 | H3 | 122.1° | 121.9° |
| C3 | C4 | C5 | 123.7° | 123.3° |
| C3 | C4 | N3 | 130.8° | 132.3° |
| C5 | C4 | N3 | 105.5° | 104.4° |
| C4 | C5 | C6 | 122.9° | 119.2° |
| C4 | C5 | N4 | 112.9° | 110.8° |
| C4 | N3 | C8 | 107.6° | 107.8° |
| C4 | N3 | HN3 | 126.2° | 126.0° |
| C6 | C5 | N4 | 124.2° | 130.0° |
| C5 | C6 | H6 | 121.1° | 120.6° |
| C5 | N4 | C8 | 101.1° | 105.1° |
| N1 | C7 | N2 | 121.7° | 117.3° |
| C7 | N1 | HH11 | 125.0° | 120.4° |
| C7 | N1 | HH12 | 109.9° | 122.0° |
| C7 | N2 | HH21 | 109.4° | 114.7° |
| C9 | C8 | N3 | 124.7° | 121.3° |
| C9 | C8 | N4 | 122.4° | 126.8° |
| C8 | C9 | C8' | 113.4° | 114.5° |
| C8 | C9 | H91 | 107.3° | 111.3° |
| C8 | C9 | H92 | 108.2° | 111.3° |
| N3 | C8 | N4 | 112.9° | 112.0° |
| C8 | N3 | HN3 | 126.2° | 126.2° |
| C8' | C9 | H91 | 107.3° | 108.0° |
| C8' | C9 | H92 | 108.2° | 108.1° |
| C9 | C8' | N3' | 123.4° | 119.6° |
| C9 | C8' | N4' | 123.1° | 125.1° |
| H91 | C9 | H92 | 112.6° | 102.9° |
| HH11 | N1 | HH12 | 125.0° | 117.6° |
| C2' | C1' | C6' | 121.3° | 121.0° |
| C2' | C1' | H1' | 119.4° | 119.6° |
| C1' | C2' | C3' | 120.4° | 121.2° |
| C1' | C2' | H2' | 119.8° | 119.4° |
| C6' | C1' | H1' | 119.4° | 119.5° |
| C1' | C6' | C5' | 115.7° | 118.5° |
| C1' | C6' | H6' | 122.1° | 120.5° |
| C3' | C2' | H2' | 119.8° | 119.4° |
| C2' | C3' | C4' | 115.5° | 116.8° |
| C2' | C3' | H3' | 122.2° | 121.4° |
| C4' | C3' | H3' | 122.2° | 121.8° |
| C3' | C4' | C5' | 124.0° | 123.3° |
| C3' | C4' | N3' | 130.5° | 132.3° |
| C5' | C4' | N3' | 105.5° | 104.4° |
| C4' | C5' | C6' | 123.1° | 119.1° |
| C4' | C5' | N4' | 112.9° | 110.8° |
| C4' | N3' | C8' | 107.1° | 106.0° |
| C4' | N3' | HN3' | 126.4° | 126.0° |
| C6' | C5' | N4' | 124.0° | 130.0° |
| C5' | C6' | H6' | 122.2° | 121.0° |
| C5' | N4' | C8' | 100.9° | 103.4° |
| N3' | C8' | N4' | 113.5° | 115.4° |
| C8' | N3' | HN3' | 126.5° | 128.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.8° |
| C2 | C1 | C7 | N1 | 159.9° | 30.0° |
| C2 | C1 | C7 | N2 | 19.2° | 150.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | N4 | 179.6° | 180.0° |
| C6 | C1 | C7 | N1 | 20.2° | 149.9° |
| C6 | C1 | C7 | N2 | 160.6° | 30.0° |
| C7 | C1 | C2 | C3 | 179.9° | 179.9° |
| C7 | C1 | C2 | H2 | 0.1° | 0.0° |
| C7 | C1 | C6 | C5 | 179.9° | 179.9° |
| C7 | C1 | C6 | H6 | 0.1° | 0.2° |
| C1 | C7 | N1 | N2 | 179.1° | 179.9° |
| C1 | C7 | N1 | HH11 | 0.0° | 1.1° |
| C1 | C7 | N1 | HH12 | 180.0° | 180.0° |
| C1 | C7 | N2 | HH21 | 119.6° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | N3 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | N3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | N4 | 179.7° | 180.0° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.3° | 0.1° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | N3 | 0.1° | 0.0° |
| C4 | C5 | C6 | N4 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C4 | N3 | C8 | 0.2° | 0.0° |
| C4 | C5 | N4 | C8 | 0.2° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 179.8° | 180.0° |
| N3 | C4 | C5 | N4 | 0.2° | 0.0° |
| C4 | N3 | C8 | C9 | 179.3° | 179.9° |
| C4 | N3 | C8 | HN3 | 180.0° | 179.9° |
| C4 | N3 | C8 | N4 | 0.1° | 0.0° |
| C6 | C5 | N4 | C8 | 179.8° | 180.0° |
| N4 | C5 | C6 | H6 | 0.4° | 0.2° |
| C5 | N4 | C8 | C9 | 179.4° | 179.9° |
| C5 | N4 | C8 | N3 | 0.0° | 0.0° |
| C7 | N1 | HH11 | HH12 | 180.0° | 179.0° |
| N1 | C7 | N2 | HH21 | 59.5° | 0.1° |
| N2 | C7 | N1 | HH11 | 179.1° | 178.8° |
| N2 | C7 | N1 | HH12 | 0.9° | 0.1° |
| C9 | C8 | N3 | N4 | 179.4° | 180.0° |
| C8 | C9 | C8' | H91 | 118.3° | 124.7° |
| C8 | C9 | C8' | H92 | 120.0° | 124.7° |
| C8 | C9 | H91 | H92 | 118.9° | 119.3° |
| C9 | C8 | N3 | HN3 | 0.7° | 0.0° |
| C8 | C9 | C8' | N3' | 102.5° | 90.1° |
| C8 | C9 | C8' | N4' | 76.7° | 90.0° |
| N3 | C8 | C9 | C8' | 65.1° | 90.0° |
| N3 | C8 | C9 | H91 | 53.2° | 147.1° |
| N3 | C8 | C9 | H92 | 174.9° | 33.0° |
| N4 | C8 | C9 | C8' | 115.6° | 90.0° |
| N4 | C8 | C9 | H91 | 126.1° | 32.9° |
| N4 | C8 | C9 | H92 | 4.4° | 147.0° |
| N4 | C8 | N3 | HN3 | 179.9° | 179.9° |
| C8' | C9 | H91 | H92 | 118.9° | 114.1° |
| C9 | C8' | N3' | C4' | 178.6° | 180.0° |
| C9 | C8' | N4' | C5' | 178.8° | 179.9° |
| C9 | C8' | N3' | N4' | 179.2° | 179.9° |
| C9 | C8' | N3' | HN3' | 1.4° | 0.1° |
| H91 | C9 | C8' | N3' | 15.8° | 145.3° |
| H91 | C9 | C8' | N4' | 165.0° | 34.7° |
| H92 | C9 | C8' | N3' | 137.5° | 34.6° |
| H92 | C9 | C8' | N4' | 43.3° | 145.3° |
| C2' | C1' | C6' | H1' | 180.0° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.0° | 0.1° |
| C1' | C2' | C3' | H3' | 180.0° | 180.0° |
| C2' | C1' | C6' | C5' | 0.2° | 0.0° |
| C2' | C1' | C6' | H6' | 179.8° | 180.0° |
| C6' | C1' | C2' | C3' | 0.1° | 0.0° |
| C6' | C1' | C2' | H2' | 179.9° | 180.0° |
| C1' | C6' | C5' | C4' | 0.1° | 0.1° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | N4' | 179.4° | 180.0° |
| H1' | C1' | C2' | C3' | 179.9° | 180.0° |
| H1' | C1' | C2' | H2' | 0.1° | 0.0° |
| H1' | C1' | C6' | C5' | 179.8° | 180.0° |
| H1' | C1' | C6' | H6' | 0.2° | 0.0° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.0° |
| C2' | C3' | C4' | N3' | 179.9° | 180.0° |
| H2' | C2' | C3' | C4' | 180.0° | 180.0° |
| H2' | C2' | C3' | H3' | 0.0° | 0.0° |
| C3' | C4' | C5' | N3' | 179.9° | 180.0° |
| C3' | C4' | C5' | C6' | 0.0° | 0.0° |
| C3' | C4' | C5' | N4' | 179.6° | 180.0° |
| C3' | C4' | N3' | C8' | 179.4° | 180.0° |
| C3' | C4' | N3' | HN3' | 0.6° | 0.0° |
| H3' | C3' | C4' | C5' | 179.9° | 180.0° |
| H3' | C3' | C4' | N3' | 0.2° | 0.0° |
| C4' | C5' | C6' | N4' | 179.5° | 179.9° |
| C4' | C5' | C6' | H6' | 179.8° | 180.0° |
| C5' | C4' | N3' | C8' | 0.6° | 0.0° |
| C4' | C5' | N4' | C8' | 0.0° | 0.0° |
| C5' | C4' | N3' | HN3' | 179.5° | 180.0° |
| N3' | C4' | C5' | C6' | 180.0° | 180.0° |
| N3' | C4' | C5' | N4' | 0.4° | 0.0° |
| C4' | N3' | C8' | HN3' | 180.0° | 180.0° |
| C4' | N3' | C8' | N4' | 0.6° | 0.0° |
| C6' | C5' | N4' | C8' | 179.6° | 179.9° |
| N4' | C5' | C6' | H6' | 0.6° | 0.1° |
| C5' | N4' | C8' | N3' | 0.4° | 0.0° |
| N4' | C8' | N3' | HN3' | 179.4° | 180.0° |
