A1DOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | S1 | sing | 1.77Å | 1.76Å | Aromatic |
| S1 | C5 | sing | 1.77Å | 1.74Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C6 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.45Å | |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.70Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.42Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| 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 | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 113.1° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H3 | 108.6° | 109.4° |
| N1 | C1 | H4 | 108.6° | 109.5° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C2 | C1 | H3 | 108.6° | 109.4° |
| C2 | C1 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.4° |
| C1 | C2 | H6 | 108.3° | 109.5° |
| C2 | C3 | C4 | 124.8° | 120.6° |
| C2 | C3 | N4 | 121.5° | 120.7° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C3 | C2 | H6 | 108.3° | 109.5° |
| C3 | C4 | S1 | 112.9° | 105.4° |
| C4 | C3 | N4 | 113.7° | 118.7° |
| C3 | C4 | H7 | 123.6° | 127.3° |
| C4 | S1 | C5 | 87.4° | 94.3° |
| S1 | C4 | H7 | 123.6° | 127.3° |
| S1 | C5 | N2 | 137.4° | 144.9° |
| S1 | C5 | N4 | 115.1° | 105.9° |
| C5 | N2 | C6 | 106.5° | 109.3° |
| N2 | C5 | N4 | 107.5° | 109.3° |
| N2 | C6 | C7 | 117.0° | 125.6° |
| N2 | C6 | N3 | 114.1° | 108.9° |
| C6 | C7 | C8 | 125.1° | 125.3° |
| C7 | C6 | N3 | 128.9° | 125.5° |
| C6 | C7 | S2 | 123.9° | 125.3° |
| C7 | C8 | C9 | 111.7° | 114.7° |
| C8 | C7 | S2 | 111.0° | 109.4° |
| C7 | C8 | H8 | 124.1° | 122.6° |
| C8 | C9 | C10 | 113.2° | 115.0° |
| C9 | C8 | H8 | 124.2° | 122.6° |
| C8 | C9 | H9 | 123.4° | 122.5° |
| C9 | C10 | S2 | 112.3° | 109.8° |
| C10 | C9 | H9 | 123.4° | 122.5° |
| C9 | C10 | H10 | 123.9° | 125.1° |
| C10 | S2 | C7 | 91.3° | 91.0° |
| S2 | C10 | H10 | 123.9° | 125.2° |
| C6 | N3 | N4 | 100.8° | 107.4° |
| N3 | N4 | C3 | 138.1° | 139.1° |
| N3 | N4 | C5 | 111.1° | 105.1° |
| C3 | N4 | C5 | 110.8° | 115.8° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H3 | 120.6° | 119.9° |
| N1 | C1 | C2 | H4 | 120.6° | 120.0° |
| N1 | C1 | C2 | C3 | 109.0° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | H3 | H4 | 118.4° | 120.0° |
| N1 | C1 | C2 | H5 | 130.4° | 60.0° |
| N1 | C1 | C2 | H6 | 11.7° | 60.0° |
| C1 | C2 | C3 | H5 | 120.7° | 119.9° |
| C1 | C2 | C3 | H6 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 137.2° | 95.0° |
| C1 | C2 | C3 | N4 | 40.2° | 85.3° |
| C2 | C1 | N1 | H1 | 180.0° | 56.1° |
| C2 | C1 | N1 | H2 | 60.0° | 179.9° |
| C2 | C1 | H3 | H4 | 118.3° | 120.0° |
| C1 | C2 | H5 | H6 | 117.9° | 120.0° |
| C2 | C3 | C4 | N4 | 177.6° | 179.7° |
| C2 | C3 | C4 | S1 | 174.1° | 179.9° |
| C2 | C3 | N4 | N3 | 4.3° | 0.8° |
| C2 | C3 | N4 | C5 | 175.2° | 179.8° |
| C3 | C2 | C1 | H3 | 11.6° | 60.0° |
| C3 | C2 | C1 | H4 | 130.5° | 60.0° |
| C3 | C2 | H5 | H6 | 117.8° | 120.1° |
| C2 | C3 | C4 | H7 | 5.9° | 0.0° |
| C3 | C4 | S1 | H7 | 180.0° | 180.0° |
| C3 | C4 | S1 | C5 | 2.7° | 0.0° |
| C4 | C3 | N4 | N3 | 178.0° | 179.5° |
| C4 | C3 | N4 | C5 | 2.6° | 0.5° |
| C4 | C3 | C2 | H5 | 16.5° | 24.9° |
| C4 | C3 | C2 | H6 | 102.1° | 145.0° |
| C4 | S1 | C5 | N2 | 179.0° | 179.9° |
| S1 | C4 | C3 | N4 | 3.5° | 0.3° |
| C4 | S1 | C5 | N4 | 1.2° | 0.2° |
| S1 | C5 | N2 | N4 | 179.8° | 179.8° |
| S1 | C5 | N2 | C6 | 179.8° | 179.9° |
| S1 | C5 | N4 | N3 | 179.9° | 179.7° |
| S1 | C5 | N4 | C3 | 0.4° | 0.4° |
| C5 | S1 | C4 | H7 | 177.3° | 180.0° |
| C5 | N2 | C6 | C7 | 179.1° | 180.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.0° |
| N2 | C5 | N4 | N3 | 0.2° | 0.4° |
| N2 | C5 | N4 | C3 | 179.4° | 179.7° |
| N2 | C6 | C7 | N3 | 178.6° | 179.9° |
| N2 | C6 | C7 | C8 | 11.0° | 0.1° |
| N2 | C6 | N3 | N4 | 0.4° | 0.2° |
| C6 | N2 | C5 | N4 | 0.1° | 0.3° |
| N2 | C6 | C7 | S2 | 166.7° | 179.6° |
| C6 | C7 | C8 | S2 | 177.9° | 179.7° |
| C6 | C7 | C8 | C9 | 175.2° | 180.0° |
| C6 | C7 | S2 | C10 | 175.1° | 179.9° |
| C7 | C6 | N3 | N4 | 179.0° | 179.7° |
| C6 | C7 | C8 | H8 | 4.9° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 3.2° | 0.0° |
| C8 | C7 | S2 | C10 | 6.9° | 0.4° |
| C8 | C7 | C6 | N3 | 167.6° | 180.0° |
| C7 | C8 | C9 | H9 | 176.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | S2 | 2.2° | 0.3° |
| C9 | C8 | C7 | S2 | 6.9° | 0.3° |
| C8 | C9 | C10 | H10 | 177.8° | 180.0° |
| C9 | C10 | S2 | H10 | 180.0° | 179.7° |
| C9 | C10 | S2 | C7 | 5.2° | 0.4° |
| C10 | C9 | C8 | H8 | 176.8° | 180.0° |
| S2 | C10 | C9 | H9 | 177.8° | 179.8° |
| C6 | N3 | N4 | C3 | 179.1° | 179.4° |
| C6 | N3 | N4 | C5 | 0.4° | 0.3° |
| N3 | C6 | C7 | S2 | 14.7° | 0.3° |
| N3 | N4 | C3 | C5 | 179.5° | 179.0° |
| N4 | C3 | C2 | H5 | 160.9° | 154.7° |
| N4 | C3 | C2 | H6 | 80.5° | 34.7° |
| N4 | C3 | C4 | H7 | 176.4° | 179.7° |
| S2 | C7 | C8 | H8 | 173.1° | 179.7° |
| C7 | S2 | C10 | H10 | 174.9° | 180.0° |
| H1 | N1 | C1 | H3 | 59.5° | 176.0° |
| H1 | N1 | C1 | H4 | 59.5° | 64.0° |
| H2 | N1 | C1 | H3 | 60.6° | 60.0° |
| H2 | N1 | C1 | H4 | 179.5° | 60.0° |
| H3 | C1 | C2 | H5 | 109.1° | 180.0° |
| H3 | C1 | C2 | H6 | 132.3° | 60.0° |
| H4 | C1 | C2 | H5 | 9.8° | 60.0° |
| H4 | C1 | C2 | H6 | 108.8° | NaN° |
| H8 | C8 | C9 | H9 | 3.2° | 0.1° |
| H9 | C9 | C10 | H10 | 2.2° | 0.1° |
