A1DO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C3 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 110.4° | 109.4° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H3 | 109.2° | 109.5° |
| N1 | C1 | H4 | 109.2° | 109.4° |
| C1 | C2 | O1 | 108.3° | 109.5° |
| C1 | C2 | C3 | 109.6° | 109.5° |
| C1 | C2 | C7 | 112.5° | 109.5° |
| C2 | C1 | H3 | 109.2° | 109.5° |
| C2 | C1 | H4 | 109.2° | 109.5° |
| O1 | C2 | C3 | 107.3° | 109.4° |
| O1 | C2 | C7 | 108.0° | 109.5° |
| C2 | O1 | H5 | 109.5° | 114.0° |
| C2 | C3 | C4 | 129.9° | 125.3° |
| C3 | C2 | C7 | 111.0° | 109.4° |
| C2 | C3 | S1 | 119.0° | 125.2° |
| C3 | C4 | C5 | 111.7° | 115.0° |
| C4 | C3 | S1 | 111.0° | 109.5° |
| C3 | C4 | H6 | 124.1° | 122.5° |
| C4 | C5 | C6 | 113.5° | 114.9° |
| C5 | C4 | H6 | 124.1° | 122.5° |
| C4 | C5 | H7 | 123.3° | 122.6° |
| C5 | C6 | S1 | 111.5° | 109.6° |
| C6 | C5 | H7 | 123.2° | 122.5° |
| C5 | C6 | H8 | 124.2° | 125.2° |
| C6 | S1 | C3 | 91.9° | 91.0° |
| S1 | C6 | H8 | 124.2° | 125.2° |
| C2 | C7 | C8 | 123.0° | 117.5° |
| C2 | C7 | C9 | 119.1° | 117.5° |
| C2 | C7 | H9 | 114.5° | 115.6° |
| C7 | C8 | C9 | 60.1° | 60.0° |
| C8 | C7 | C9 | 60.1° | 60.0° |
| C8 | C7 | H9 | 114.7° | 117.5° |
| C7 | C8 | H10 | 120.0° | 117.5° |
| C7 | C8 | H11 | 120.0° | 117.5° |
| C8 | C9 | C7 | 59.9° | 60.0° |
| C9 | C8 | H10 | 120.0° | 117.5° |
| C9 | C8 | H11 | 120.0° | 117.5° |
| C8 | C9 | H12 | 120.0° | 117.5° |
| C8 | C9 | H13 | 120.0° | 117.5° |
| C9 | C7 | H9 | 114.7° | 117.5° |
| C7 | C9 | H12 | 120.0° | 117.5° |
| C7 | C9 | H13 | 120.0° | 117.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 115.6° |
| H12 | C9 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H3 | 120.1° | 120.0° |
| N1 | C1 | C2 | H4 | 120.1° | 120.0° |
| N1 | C1 | C2 | O1 | 51.1° | 65.0° |
| N1 | C1 | C2 | C3 | 65.6° | 55.0° |
| N1 | C1 | C2 | C7 | 170.3° | 175.0° |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | H3 | H4 | 119.6° | 120.0° |
| C1 | C2 | O1 | C3 | 118.3° | 120.0° |
| C1 | C2 | O1 | C7 | 122.1° | 120.0° |
| C1 | C2 | C3 | C7 | 124.9° | 120.0° |
| C1 | C2 | C3 | C4 | 87.9° | 119.0° |
| C1 | C2 | C7 | C8 | 20.9° | 65.3° |
| C1 | C2 | C3 | S1 | 87.9° | 61.3° |
| C1 | C2 | C7 | C9 | 50.4° | 133.9° |
| C2 | C1 | N1 | H1 | 180.0° | 56.1° |
| C2 | C1 | N1 | H2 | 60.0° | 180.0° |
| C2 | C1 | H3 | H4 | 119.6° | 120.0° |
| C1 | C2 | O1 | H5 | 180.0° | 180.0° |
| C1 | C2 | C7 | H9 | 168.5° | 80.4° |
| O1 | C2 | C3 | C7 | 117.7° | 119.9° |
| O1 | C2 | C3 | C4 | 154.7° | 1.0° |
| O1 | C2 | C7 | C8 | 140.3° | 54.8° |
| O1 | C2 | C3 | S1 | 29.5° | 178.7° |
| O1 | C2 | C7 | C9 | 69.0° | 13.8° |
| O1 | C2 | C1 | H3 | 69.0° | 55.0° |
| O1 | C2 | C1 | H4 | 171.2° | 175.0° |
| O1 | C2 | C7 | H9 | 72.1° | 159.6° |
| C2 | C3 | C4 | S1 | 176.0° | 179.8° |
| C2 | C3 | C4 | C5 | 171.0° | 180.0° |
| C2 | C3 | S1 | C6 | 174.6° | 179.9° |
| C3 | C2 | C7 | C8 | 102.4° | 174.7° |
| C3 | C2 | C7 | C9 | 173.7° | 106.1° |
| C3 | C2 | C1 | H3 | 174.3° | 174.9° |
| C3 | C2 | C1 | H4 | 54.5° | 65.0° |
| C3 | C2 | O1 | H5 | 61.7° | 60.0° |
| C2 | C3 | C4 | H6 | 9.0° | 0.0° |
| C3 | C2 | C7 | H9 | 45.2° | 39.7° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 6.7° | 0.0° |
| C4 | C3 | S1 | C6 | 1.9° | 0.3° |
| C4 | C3 | C2 | C7 | 37.0° | 121.0° |
| C3 | C4 | C5 | H7 | 173.4° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | S1 | 5.2° | 0.2° |
| C5 | C4 | C3 | S1 | 5.0° | 0.2° |
| C4 | C5 | C6 | H8 | 174.9° | 180.0° |
| C5 | C6 | S1 | H8 | 180.0° | 179.8° |
| C5 | C6 | S1 | C3 | 1.9° | 0.3° |
| C6 | C5 | C4 | H6 | 173.3° | 180.0° |
| S1 | C6 | C5 | H7 | 174.9° | 179.8° |
| C2 | C7 | C8 | C9 | 107.1° | 107.5° |
| C2 | C7 | C8 | H9 | 147.5° | 145.0° |
| C7 | C2 | C3 | S1 | 147.2° | 58.8° |
| C2 | C7 | C9 | H9 | 141.0° | 145.1° |
| C7 | C2 | C1 | H3 | 50.2° | 65.1° |
| C7 | C2 | C1 | H4 | 69.5° | 55.0° |
| C7 | C2 | O1 | H5 | 58.0° | 60.0° |
| C2 | C7 | C8 | H10 | 2.4° | 0.0° |
| C2 | C7 | C8 | H11 | 143.4° | 145.0° |
| C2 | C7 | C9 | H12 | 4.1° | 145.0° |
| C2 | C7 | C9 | H13 | 137.0° | 0.0° |
| C7 | C8 | C9 | H10 | 109.5° | 107.5° |
| C7 | C8 | C9 | H11 | 109.5° | 107.6° |
| C8 | C7 | C9 | H9 | 105.5° | 107.5° |
| C7 | C8 | H10 | H11 | 144.6° | 145.8° |
| C8 | C7 | C9 | H12 | 109.5° | 107.5° |
| C8 | C7 | C9 | H13 | 109.4° | 107.5° |
| C9 | C8 | H10 | H11 | 144.7° | 145.6° |
| C8 | C9 | H12 | H13 | 144.8° | 145.7° |
| S1 | C3 | C4 | H6 | 174.9° | 179.8° |
| C3 | S1 | C6 | H8 | 178.1° | 179.9° |
| C7 | C9 | H12 | H13 | 144.8° | 145.7° |
| H1 | N1 | C1 | H3 | 59.9° | 176.1° |
| H1 | N1 | C1 | H4 | 59.9° | 63.9° |
| H2 | N1 | C1 | H3 | 60.1° | 60.0° |
| H2 | N1 | C1 | H4 | 179.9° | 60.0° |
| H6 | C4 | C5 | H7 | 6.6° | 0.0° |
| H7 | C5 | C6 | H8 | 5.1° | 0.1° |
| H9 | C7 | C8 | H10 | 145.1° | 145.0° |
| H9 | C7 | C8 | H11 | 4.1° | 0.1° |
| H9 | C7 | C9 | H12 | 145.1° | 0.0° |
| H9 | C7 | C9 | H13 | 4.0° | 145.0° |
| H10 | C8 | C9 | H12 | 0.1° | 145.0° |
| H10 | C8 | C9 | H13 | 141.1° | 0.0° |
| H11 | C8 | C9 | H12 | 141.1° | 0.1° |
| H11 | C8 | C9 | H13 | 0.0° | 145.0° |
