A1DOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.72Å | |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N1 | 107.4° | 107.7° |
| C4 | C5 | C6 | 106.0° | 107.9° |
| C5 | C4 | H8 | 126.3° | 126.2° |
| C4 | C5 | H9 | 127.0° | 126.0° |
| C4 | N1 | C2 | 127.5° | 126.0° |
| C4 | N1 | N4 | 110.7° | 107.9° |
| N1 | C4 | H8 | 126.3° | 126.1° |
| C5 | C6 | C7 | 128.1° | 125.9° |
| C5 | C6 | N4 | 110.2° | 108.2° |
| C6 | C5 | H9 | 127.0° | 126.0° |
| C2 | N1 | N4 | 121.7° | 126.1° |
| N1 | C2 | C3 | 111.1° | 109.5° |
| N1 | C2 | C1 | 111.3° | 109.4° |
| N1 | C2 | H4 | 106.8° | 109.5° |
| N1 | N4 | C6 | 105.7° | 108.2° |
| C3 | C2 | C1 | 113.8° | 109.5° |
| C3 | C2 | H4 | 106.7° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C7 | C6 | N4 | 121.6° | 125.9° |
| C6 | C7 | N2 | 113.7° | 109.5° |
| C6 | C7 | H10 | 108.4° | 109.5° |
| C6 | C7 | H11 | 108.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 106.6° | 109.4° |
| C7 | N2 | C8 | 130.0° | 126.1° |
| C7 | N2 | N3 | 118.8° | 126.0° |
| N2 | C7 | H10 | 108.4° | 109.5° |
| N2 | C7 | H11 | 108.4° | 109.5° |
| N2 | C8 | C9 | 106.7° | 107.7° |
| C8 | N2 | N3 | 111.2° | 107.9° |
| N2 | C8 | H12 | 126.7° | 126.1° |
| C8 | C9 | CL1 | 128.5° | 126.0° |
| C8 | C9 | C10 | 106.4° | 107.9° |
| C9 | C8 | H12 | 126.7° | 126.2° |
| N2 | N3 | C10 | 105.4° | 108.2° |
| CL1 | C9 | C10 | 125.1° | 126.0° |
| C9 | C10 | N3 | 110.3° | 108.2° |
| C9 | C10 | H13 | 124.8° | 125.9° |
| N3 | C10 | H13 | 124.9° | 125.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N1 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C5 | C4 | N1 | C2 | 178.2° | 180.0° |
| C5 | C4 | N1 | N4 | 0.5° | 0.3° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C4 | C5 | C6 | N4 | 1.7° | 0.2° |
| N1 | C4 | C5 | C6 | 1.3° | 0.1° |
| C4 | N1 | C2 | N4 | 177.5° | 179.6° |
| C4 | N1 | C2 | C3 | 57.1° | 35.3° |
| C4 | N1 | N4 | C6 | 0.6° | 0.5° |
| C4 | N1 | C2 | C1 | 175.0° | 84.7° |
| C4 | N1 | C2 | H4 | 58.9° | 155.4° |
| N1 | C4 | C5 | H9 | 178.7° | 180.0° |
| C5 | C6 | N4 | N1 | 1.5° | 0.4° |
| C5 | C6 | C7 | N4 | 176.4° | 179.7° |
| C5 | C6 | C7 | N2 | 123.0° | 125.0° |
| C6 | C5 | C4 | H8 | 178.7° | 180.0° |
| C5 | C6 | C7 | H10 | 116.4° | 114.9° |
| C5 | C6 | C7 | H11 | 2.4° | 5.1° |
| N1 | C2 | C3 | C1 | 126.6° | 120.0° |
| N1 | C2 | C3 | H4 | 116.1° | 120.0° |
| C2 | N1 | N4 | C6 | 177.3° | 179.8° |
| N1 | C2 | C1 | H4 | 116.2° | 119.9° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C3 | H5 | 180.0° | 180.0° |
| N1 | C2 | C3 | H6 | 60.0° | 60.0° |
| N1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C2 | N1 | C4 | H8 | 1.8° | 0.1° |
| N4 | N1 | C2 | C3 | 125.4° | 145.1° |
| N1 | N4 | C6 | C7 | 178.4° | 179.8° |
| N4 | N1 | C2 | C1 | 2.5° | 94.9° |
| N4 | N1 | C2 | H4 | 118.6° | 25.0° |
| N4 | N1 | C4 | H8 | 179.6° | 179.8° |
| C3 | C2 | C1 | H4 | 117.3° | 120.1° |
| C3 | C2 | C1 | H1 | 53.5° | 60.0° |
| C3 | C2 | C1 | H2 | 66.5° | 180.0° |
| C3 | C2 | C1 | H3 | 173.5° | 59.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C6 | C7 | N2 | H10 | 120.6° | 120.0° |
| C6 | C7 | N2 | H11 | 120.6° | 120.0° |
| C6 | C7 | N2 | C8 | 120.4° | 125.3° |
| C6 | C7 | N2 | N3 | 62.6° | 55.0° |
| C7 | C6 | C5 | H9 | 1.5° | 0.0° |
| C6 | C7 | H10 | H11 | 118.1° | 120.0° |
| N4 | C6 | C7 | N2 | 60.7° | 54.7° |
| N4 | C6 | C5 | H9 | 178.2° | 179.7° |
| N4 | C6 | C7 | H10 | 60.0° | 65.3° |
| N4 | C6 | C7 | H11 | 178.7° | 174.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | C2 | C3 | H5 | 53.4° | 60.0° |
| C1 | C2 | C3 | H6 | 173.4° | 59.9° |
| C1 | C2 | C3 | H7 | 66.6° | 180.0° |
| C7 | N2 | C8 | N3 | 177.2° | 179.8° |
| C7 | N2 | C8 | C9 | 179.7° | 180.0° |
| C7 | N2 | N3 | C10 | 180.0° | 179.9° |
| N2 | C7 | H10 | H11 | 118.1° | 120.0° |
| C7 | N2 | C8 | H12 | 0.3° | 0.0° |
| N2 | C8 | C9 | H12 | 180.0° | 180.0° |
| N2 | C8 | C9 | CL1 | 178.3° | 180.0° |
| N2 | C8 | C9 | C10 | 1.4° | 0.0° |
| C8 | N2 | N3 | C10 | 2.5° | 0.3° |
| C8 | N2 | C7 | H10 | 119.0° | 5.2° |
| C8 | N2 | C7 | H11 | 0.2° | 114.8° |
| C9 | C8 | N2 | N3 | 2.5° | 0.2° |
| C8 | C9 | CL1 | C10 | 179.7° | 180.0° |
| C8 | C9 | C10 | N3 | 0.1° | 0.2° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| N2 | N3 | C10 | C9 | 1.5° | 0.3° |
| N3 | N2 | C7 | H10 | 58.1° | 175.0° |
| N3 | N2 | C7 | H11 | 176.8° | 65.0° |
| N3 | N2 | C8 | H12 | 177.5° | 179.9° |
| N2 | N3 | C10 | H13 | 178.5° | 179.9° |
| CL1 | C9 | C10 | N3 | 179.8° | 179.8° |
| CL1 | C9 | C8 | H12 | 1.7° | 0.0° |
| CL1 | C9 | C10 | H13 | 0.2° | 0.0° |
| C9 | C10 | N3 | H13 | 180.0° | 179.8° |
| C10 | C9 | C8 | H12 | 178.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 63.9° | 60.1° |
| H2 | C1 | C2 | H4 | 176.1° | 60.0° |
| H3 | C1 | C2 | H4 | 56.2° | 180.0° |
| H4 | C2 | C3 | H5 | 63.9° | 60.0° |
| H4 | C2 | C3 | H6 | 56.1° | 179.9° |
| H4 | C2 | C3 | H7 | 176.1° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 1.3° | 0.1° |
