Obsolete: 2AB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N9 | sing | 1.47Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S10 | sing | 1.76Å | 1.74Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N9 | HN91 | sing | 1.01Å | 1.00Å | |
| N9 | HN92 | sing | 1.01Å | 1.00Å | |
| S10 | O12 | sing | 1.52Å | 1.46Å | |
| S10 | O11 | doub | 1.42Å | 1.45Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N9 | 110.3° | 109.5° |
| C2 | C1 | H11 | 109.3° | 109.5° |
| C2 | C1 | H12A | 109.3° | 109.5° |
| C1 | C2 | C3 | 109.4° | 109.4° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| N9 | C1 | H11 | 109.3° | 109.5° |
| N9 | C1 | H12A | 109.3° | 109.5° |
| C1 | N9 | HN91 | 109.5° | 111.0° |
| C1 | N9 | HN92 | 109.5° | 111.0° |
| H11 | C1 | H12A | 109.5° | 109.5° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C3 | C2 | H22 | 109.5° | 109.5° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | C8 | 120.1° | 120.1° |
| H21 | C2 | H22 | 109.4° | 109.5° |
| C4 | C3 | C8 | 120.6° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C3 | C8 | C7 | 119.8° | 120.0° |
| C3 | C8 | H8 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | S10 | 116.8° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| S10 | C6 | C7 | 119.3° | 120.0° |
| C6 | S10 | O12 | 108.2° | 103.1° |
| C6 | S10 | O11 | 105.1° | 103.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| HN91 | N9 | HN92 | 109.4° | 111.0° |
| O12 | S10 | O11 | 108.3° | 103.0° |
| S10 | O12 | H12 | 109.5° | 114.1° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N9 | H11 | 120.1° | 120.0° |
| C2 | C1 | N9 | H12A | 120.1° | 120.0° |
| C2 | C1 | H11 | H12A | 119.6° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 75.1° | 90.1° |
| C1 | C2 | C3 | C8 | 97.6° | 90.3° |
| C2 | C1 | N9 | HN91 | 180.0° | 180.0° |
| C2 | C1 | N9 | HN92 | 60.0° | 56.1° |
| N9 | C1 | H11 | H12A | 119.6° | 120.0° |
| N9 | C1 | C2 | C3 | 179.3° | 180.0° |
| N9 | C1 | C2 | H21 | 59.2° | 60.0° |
| N9 | C1 | C2 | H22 | 60.7° | 60.0° |
| C1 | N9 | HN91 | HN92 | 120.0° | 123.9° |
| H11 | C1 | C2 | C3 | 59.2° | 60.0° |
| H11 | C1 | C2 | H21 | 60.9° | 60.0° |
| H11 | C1 | C2 | H22 | 179.2° | 180.0° |
| H11 | C1 | N9 | HN91 | 59.9° | 60.0° |
| H11 | C1 | N9 | HN92 | 179.9° | 176.0° |
| H12A | C1 | C2 | C3 | 60.6° | 60.0° |
| H12A | C1 | C2 | H21 | 179.4° | 180.0° |
| H12A | C1 | C2 | H22 | 59.4° | 60.0° |
| H12A | C1 | N9 | HN91 | 59.9° | 60.0° |
| H12A | C1 | N9 | HN92 | 60.1° | 63.9° |
| C3 | C2 | H21 | H22 | 120.0° | 120.0° |
| C2 | C3 | C4 | C8 | 172.6° | 179.6° |
| C2 | C3 | C4 | C5 | 172.8° | 180.0° |
| C2 | C3 | C4 | H4 | 7.2° | 0.1° |
| C2 | C3 | C8 | C7 | 172.8° | 179.8° |
| C2 | C3 | C8 | H8 | 7.2° | 0.1° |
| H21 | C2 | C3 | C4 | 44.9° | 30.0° |
| H21 | C2 | C3 | C8 | 142.4° | 149.7° |
| H22 | C2 | C3 | C4 | 164.9° | 150.0° |
| H22 | C2 | C3 | C8 | 22.4° | 29.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.3° | 0.5° |
| C4 | C3 | C8 | H8 | 179.7° | 179.7° |
| C8 | C3 | C4 | C5 | 0.2° | 0.3° |
| C8 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C8 | C7 | C6 | 0.0° | 0.5° |
| C3 | C8 | C7 | H8 | 180.0° | 179.7° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | S10 | 158.2° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | S10 | C7 | 158.9° | 179.9° |
| C5 | C6 | S10 | O12 | 60.4° | 90.0° |
| C5 | C6 | S10 | O11 | 175.9° | 16.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.2° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| H5 | C5 | C6 | S10 | 21.9° | 0.0° |
| H5 | C5 | C6 | C7 | 179.5° | 180.0° |
| C6 | S10 | O12 | O11 | 113.4° | 106.9° |
| C6 | S10 | O12 | H12 | 113.4° | 180.0° |
| S10 | C6 | C7 | C8 | 157.7° | 179.8° |
| S10 | C6 | C7 | H7 | 22.3° | 0.0° |
| C7 | C6 | S10 | O12 | 140.7° | 90.0° |
| C7 | C6 | S10 | O11 | 25.2° | 163.2° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 179.8° |
| O11 | S10 | O12 | H12 | 0.0° | 73.1° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
