A1DVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| N3 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N2 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C10 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C6 | C5 | 121.9° | 120.0° |
| C6 | N3 | C3 | 116.5° | 120.0° |
| N3 | C6 | H6 | 119.0° | 120.0° |
| C6 | C5 | N2 | 121.7° | 120.0° |
| C6 | C5 | H5 | 119.2° | 120.0° |
| C5 | C6 | H6 | 119.1° | 120.0° |
| N3 | C3 | C2 | 117.3° | 120.0° |
| N3 | C3 | C4 | 121.5° | 120.1° |
| C5 | N2 | C4 | 116.4° | 120.0° |
| N2 | C5 | H5 | 119.1° | 120.0° |
| C2 | C3 | C4 | 121.2° | 119.9° |
| C3 | C2 | N1 | 111.3° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.4° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C3 | C4 | N2 | 122.0° | 119.9° |
| C3 | C4 | H4 | 119.0° | 120.0° |
| C2 | N1 | C1 | 125.5° | 120.0° |
| N1 | C2 | H3 | 109.0° | 109.5° |
| N1 | C2 | H2 | 109.0° | 109.5° |
| C2 | N1 | H1 | 117.2° | 120.0° |
| N2 | C4 | H4 | 119.0° | 120.0° |
| O1 | C1 | N1 | 123.2° | 120.0° |
| O1 | C1 | C7 | 122.4° | 120.0° |
| N1 | C1 | C7 | 114.4° | 120.0° |
| C1 | N1 | H1 | 117.2° | 120.0° |
| C1 | C7 | N4 | 118.9° | 120.9° |
| C1 | C7 | C12 | 121.8° | 120.9° |
| N4 | C7 | C12 | 119.3° | 118.2° |
| C7 | N4 | C8 | 119.3° | 121.0° |
| C7 | C12 | C11 | 138.3° | 135.3° |
| C7 | C12 | C9 | 114.5° | 118.6° |
| C12 | C11 | C10 | 107.0° | 106.9° |
| C11 | C12 | C9 | 107.2° | 106.1° |
| C12 | C11 | H10 | 126.5° | 126.5° |
| C11 | C10 | N6 | 108.9° | 110.0° |
| C10 | C11 | H10 | 126.5° | 126.6° |
| C11 | C10 | H9 | 125.6° | 125.0° |
| N4 | C8 | N5 | 128.0° | 122.9° |
| N4 | C8 | H7 | 116.0° | 118.5° |
| C12 | C9 | N6 | 106.6° | 107.0° |
| C12 | C9 | N5 | 126.4° | 118.5° |
| C10 | N6 | C9 | 110.3° | 110.0° |
| N6 | C10 | H9 | 125.6° | 125.0° |
| C10 | N6 | H8 | 124.9° | 125.0° |
| C8 | N5 | C9 | 112.4° | 120.7° |
| N5 | C8 | H7 | 116.0° | 118.5° |
| N6 | C9 | N5 | 126.9° | 134.5° |
| C9 | N6 | H8 | 124.9° | 125.0° |
| H3 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C6 | C5 | H6 | 180.0° | 180.0° |
| N3 | C6 | C5 | N2 | 0.1° | 0.2° |
| C6 | N3 | C3 | C2 | 179.9° | 180.0° |
| C6 | N3 | C3 | C4 | 0.4° | 0.3° |
| N3 | C6 | C5 | H5 | 179.9° | 180.0° |
| C5 | C6 | N3 | C3 | 0.4° | 0.1° |
| C6 | C5 | N2 | H5 | 180.0° | 179.8° |
| C6 | C5 | N2 | C4 | 0.1° | 0.2° |
| N3 | C3 | C2 | C4 | 179.7° | 179.7° |
| N3 | C3 | C2 | N1 | 151.9° | 85.3° |
| N3 | C3 | C4 | N2 | 0.3° | 0.3° |
| N3 | C3 | C2 | H3 | 31.6° | 34.7° |
| N3 | C3 | C2 | H2 | 87.8° | 154.7° |
| N3 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | N3 | C6 | H6 | 179.6° | 179.9° |
| C5 | N2 | C4 | C3 | 0.0° | 0.0° |
| C5 | N2 | C4 | H4 | 180.0° | 180.0° |
| N2 | C5 | C6 | H6 | 179.9° | 179.8° |
| C3 | C2 | N1 | H3 | 120.3° | 119.9° |
| C3 | C2 | N1 | H2 | 120.3° | 120.1° |
| C2 | C3 | C4 | N2 | 179.9° | 180.0° |
| C3 | C2 | N1 | C1 | 96.5° | 180.0° |
| C3 | C2 | H3 | H2 | 119.2° | 120.1° |
| C2 | C3 | C4 | H4 | 0.0° | 0.0° |
| C3 | C2 | N1 | H1 | 83.6° | 0.0° |
| C4 | C3 | C2 | N1 | 27.8° | 95.0° |
| C3 | C4 | N2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 148.1° | 145.0° |
| C4 | C3 | C2 | H2 | 92.5° | 25.0° |
| C2 | N1 | C1 | O1 | 1.2° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | C7 | 178.7° | 180.0° |
| N1 | C2 | H3 | H2 | 119.2° | 120.0° |
| C4 | N2 | C5 | H5 | 179.9° | 180.0° |
| O1 | C1 | N1 | C7 | 177.5° | 180.0° |
| O1 | C1 | C7 | N4 | 159.0° | 180.0° |
| O1 | C1 | C7 | C12 | 23.2° | 0.0° |
| O1 | C1 | N1 | H1 | 178.8° | 180.0° |
| N1 | C1 | C7 | N4 | 23.5° | 0.0° |
| N1 | C1 | C7 | C12 | 154.3° | 180.0° |
| C1 | N1 | C2 | H3 | 143.2° | 60.0° |
| C1 | N1 | C2 | H2 | 23.8° | 60.0° |
| C1 | C7 | N4 | C12 | 177.9° | 180.0° |
| C1 | C7 | C12 | C11 | 2.2° | 0.1° |
| C1 | C7 | N4 | C8 | 178.9° | 180.0° |
| C1 | C7 | C12 | C9 | 178.7° | 180.0° |
| C7 | C1 | N1 | H1 | 1.4° | 0.0° |
| N4 | C7 | C12 | C11 | 180.0° | 180.0° |
| N4 | C7 | C12 | C9 | 0.9° | 0.1° |
| C7 | N4 | C8 | N5 | 1.1° | 0.1° |
| C7 | N4 | C8 | H7 | 178.9° | 180.0° |
| C7 | C12 | C11 | C9 | 179.2° | 179.9° |
| C7 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C7 | N4 | C8 | 1.0° | 0.1° |
| C7 | C12 | C9 | N6 | 179.6° | 180.0° |
| C7 | C12 | C9 | N5 | 0.7° | 0.1° |
| C7 | C12 | C11 | H10 | 0.1° | 0.2° |
| C12 | C11 | C10 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | N6 | 1.0° | 0.0° |
| C11 | C12 | C9 | N6 | 0.2° | 0.0° |
| C11 | C12 | C9 | N5 | 179.9° | 180.0° |
| C12 | C11 | C10 | H9 | 179.0° | 180.0° |
| C10 | C11 | C12 | C9 | 0.7° | 0.0° |
| C11 | C10 | N6 | H9 | 180.0° | 180.0° |
| C11 | C10 | N6 | C9 | 0.9° | 0.0° |
| C11 | C10 | N6 | H8 | 179.2° | 180.0° |
| N4 | C8 | N5 | H7 | 180.0° | 179.9° |
| N4 | C8 | N5 | C9 | 0.8° | 0.1° |
| C12 | C9 | N6 | C10 | 0.4° | 0.0° |
| C12 | C9 | N5 | C8 | 0.7° | 0.1° |
| C12 | C9 | N6 | N5 | 179.6° | 179.9° |
| C9 | C12 | C11 | H10 | 179.3° | 179.7° |
| C12 | C9 | N6 | H8 | 179.7° | 180.0° |
| C10 | N6 | C9 | H8 | 180.0° | 180.0° |
| C10 | N6 | C9 | N5 | 179.3° | 180.0° |
| N6 | C10 | C11 | H10 | 179.1° | 179.7° |
| C8 | N5 | C9 | N6 | 179.8° | 180.0° |
| C9 | N6 | C10 | H9 | 179.1° | 180.0° |
| C9 | N5 | C8 | H7 | 179.2° | 180.0° |
| N5 | C9 | N6 | H8 | 0.7° | 0.0° |
| H10 | C11 | C10 | H9 | 1.0° | 0.3° |
| H9 | C10 | N6 | H8 | 0.9° | 0.1° |
| H3 | C2 | N1 | H1 | 36.8° | 119.9° |
| H2 | C2 | N1 | H1 | 156.2° | 120.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
