A1DOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.41Å | 1.44Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | N1 | doub | 1.30Å | 1.31Å | |
| N1 | N2 | sing | 1.28Å | 1.38Å | |
| N2 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.39Å | |
| C6 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 124.4° | 120.3° |
| O1 | C1 | N2 | 119.8° | 120.4° |
| C1 | C2 | C3 | 120.5° | 117.8° |
| C2 | C1 | N2 | 115.8° | 119.3° |
| C1 | C2 | H1 | 119.7° | 121.1° |
| C2 | C3 | C4 | 118.5° | 118.4° |
| C3 | C2 | H1 | 119.7° | 121.1° |
| C2 | C3 | H2 | 120.7° | 120.8° |
| C3 | C4 | N1 | 122.1° | 120.5° |
| C4 | C3 | H2 | 120.7° | 120.8° |
| C3 | C4 | H3 | 119.0° | 119.8° |
| C4 | N1 | N2 | 119.9° | 122.5° |
| N1 | C4 | H3 | 118.9° | 119.8° |
| N1 | N2 | C5 | 115.8° | 119.2° |
| N1 | N2 | C1 | 123.2° | 121.7° |
| N2 | C5 | C6 | 110.1° | 109.5° |
| C5 | N2 | C1 | 120.9° | 119.2° |
| N2 | C5 | H4 | 109.3° | 109.5° |
| N2 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | C7 | 131.1° | 125.7° |
| C5 | C6 | N4 | 119.8° | 125.7° |
| C6 | C5 | H4 | 109.3° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.4° |
| C6 | C7 | N3 | 107.5° | 107.2° |
| C7 | C6 | N4 | 109.0° | 108.7° |
| C6 | C7 | H6 | 126.3° | 126.4° |
| C7 | N3 | C8 | 131.9° | 132.6° |
| C7 | N3 | C12 | 106.4° | 107.0° |
| N3 | C7 | H6 | 126.3° | 126.5° |
| N3 | C8 | C9 | 119.2° | 120.6° |
| C8 | N3 | C12 | 121.8° | 120.4° |
| N3 | C8 | H7 | 120.4° | 119.6° |
| C8 | C9 | C10 | 120.7° | 120.3° |
| C9 | C8 | H7 | 120.4° | 119.7° |
| C8 | C9 | H8 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.4° | 119.7° |
| C10 | C9 | H8 | 119.6° | 119.8° |
| C9 | C10 | H9 | 119.8° | 120.2° |
| C10 | C11 | C12 | 119.5° | 119.3° |
| C11 | C10 | H9 | 119.8° | 120.1° |
| C10 | C11 | H10 | 120.2° | 120.4° |
| C11 | C12 | N4 | 131.8° | 132.3° |
| C11 | C12 | N3 | 118.4° | 119.6° |
| C12 | C11 | H10 | 120.3° | 120.3° |
| C12 | N4 | C6 | 107.4° | 109.1° |
| N4 | C12 | N3 | 109.8° | 108.0° |
| H4 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 178.2° | 179.7° |
| O1 | C1 | C2 | C3 | 178.6° | 180.0° |
| O1 | C1 | N2 | N1 | 178.6° | 179.7° |
| O1 | C1 | N2 | C5 | 0.7° | 0.0° |
| O1 | C1 | C2 | H1 | 1.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | N2 | N1 | 0.3° | 0.6° |
| C2 | C1 | N2 | C5 | 177.5° | 179.7° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 0.8° | 0.1° |
| C3 | C2 | C1 | N2 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 179.2° | 179.9° |
| C3 | C4 | N1 | H3 | 180.0° | 179.9° |
| C3 | C4 | N1 | N2 | 1.0° | 0.4° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C4 | N1 | N2 | C5 | 178.3° | 179.7° |
| C4 | N1 | N2 | C1 | 0.4° | 0.7° |
| N1 | C4 | C3 | H2 | 179.2° | 180.0° |
| N1 | N2 | C5 | C1 | 178.0° | 179.7° |
| N1 | N2 | C5 | C6 | 102.0° | 89.7° |
| N2 | N1 | C4 | H3 | 179.0° | 179.7° |
| N1 | N2 | C5 | H4 | 137.9° | 30.3° |
| N1 | N2 | C5 | H5 | 18.0° | 150.3° |
| N2 | C5 | C6 | H4 | 120.1° | 120.0° |
| N2 | C5 | C6 | H5 | 120.1° | 120.0° |
| N2 | C5 | C6 | C7 | 115.4° | 95.0° |
| N2 | C5 | C6 | N4 | 61.2° | 85.3° |
| N2 | C5 | H4 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | N4 | 176.8° | 179.8° |
| C5 | C6 | C7 | N3 | 177.8° | 180.0° |
| C5 | C6 | N4 | C12 | 177.9° | 179.8° |
| C6 | C5 | N2 | C1 | 76.0° | 90.0° |
| C6 | C5 | H4 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | H6 | 2.2° | 0.0° |
| C6 | C7 | N3 | H6 | 180.0° | 180.0° |
| C6 | C7 | N3 | C8 | 179.0° | 179.9° |
| C7 | C6 | N4 | C12 | 0.7° | 0.4° |
| C6 | C7 | N3 | C12 | 0.8° | 0.0° |
| C7 | C6 | C5 | H4 | 4.7° | 25.0° |
| C7 | C6 | C5 | H5 | 124.5° | 145.1° |
| C7 | N3 | C8 | C12 | 179.8° | 179.9° |
| C7 | N3 | C8 | C9 | 179.4° | 180.0° |
| C7 | N3 | C12 | C11 | 179.9° | 180.0° |
| C7 | N3 | C12 | N4 | 0.4° | 0.2° |
| N3 | C7 | C6 | N4 | 0.9° | 0.3° |
| C7 | N3 | C8 | H7 | 0.6° | 0.1° |
| N3 | C8 | C9 | H7 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | N3 | C12 | C11 | 0.3° | 0.1° |
| C8 | N3 | C12 | N4 | 179.4° | 179.7° |
| C8 | N3 | C7 | H6 | 1.0° | 0.1° |
| N3 | C8 | C9 | H8 | 179.8° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | N3 | C12 | 0.4° | 0.1° |
| C8 | C9 | C10 | H9 | 179.3° | 179.9° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C9 | C8 | H7 | 179.8° | 179.9° |
| C9 | C10 | C11 | H10 | 178.6° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | N4 | 178.4° | 179.7° |
| C10 | C11 | C12 | N3 | 1.1° | 0.1° |
| C11 | C10 | C9 | H8 | 179.3° | 180.0° |
| C11 | C12 | N4 | N3 | 179.6° | 179.8° |
| C11 | C12 | N4 | C6 | 179.5° | 179.9° |
| C12 | C11 | C10 | H9 | 178.6° | 180.0° |
| N4 | C12 | C11 | H10 | 1.6° | 0.3° |
| N2 | C1 | C2 | H1 | 179.5° | 179.7° |
| C1 | N2 | C5 | H4 | 44.1° | 150.0° |
| C1 | N2 | C5 | H5 | 164.0° | 30.0° |
| C6 | N4 | C12 | N3 | 0.1° | 0.4° |
| N4 | C6 | C5 | H4 | 178.7° | 154.7° |
| N4 | C6 | C5 | H5 | 58.9° | 34.7° |
| N4 | C6 | C7 | H6 | 179.0° | 179.8° |
| C12 | N3 | C7 | H6 | 179.2° | 180.0° |
| C12 | N3 | C8 | H7 | 179.6° | 180.0° |
| N3 | C12 | C11 | H10 | 178.9° | 179.9° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.8° | 0.1° |
| H7 | C8 | C9 | H8 | 0.2° | 0.0° |
| H8 | C9 | C10 | H9 | 0.7° | 0.0° |
| H9 | C10 | C11 | H10 | 1.4° | 0.0° |
