AT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | S24 | sing | 1.81Å | 1.81Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C5 | O7 | doub | 1.21Å | 1.43Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | S24 | sing | 1.71Å | 1.76Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C3 | sing | 1.09Å | 1.10Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C8 | H8C3 | sing | 1.09Å | 1.10Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C9 | H9C3 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 109.9° | 109.4° |
| C2 | N1 | C9 | 108.2° | 109.5° |
| C2 | N1 | C10 | 111.8° | 109.5° |
| N1 | C2 | C3 | 112.6° | 109.5° |
| N1 | C2 | H2C1 | 107.7° | 109.4° |
| N1 | C2 | H2C2 | 108.4° | 109.4° |
| C8 | N1 | C9 | 108.8° | 109.5° |
| C8 | N1 | C10 | 110.2° | 109.5° |
| N1 | C8 | H8C1 | 109.4° | 109.5° |
| N1 | C8 | H8C2 | 109.5° | 109.4° |
| N1 | C8 | H8C3 | 109.5° | 109.5° |
| C9 | N1 | C10 | 107.8° | 109.5° |
| N1 | C9 | H9C1 | 109.5° | 109.5° |
| N1 | C9 | H9C2 | 109.4° | 109.5° |
| N1 | C9 | H9C3 | 109.5° | 109.5° |
| N1 | C10 | H103 | 109.5° | 109.5° |
| N1 | C10 | H101 | 109.4° | 109.5° |
| N1 | C10 | H102 | 109.5° | 109.5° |
| C3 | C2 | H2C1 | 107.7° | 109.5° |
| C3 | C2 | H2C2 | 108.4° | 109.5° |
| C2 | C3 | S24 | 112.5° | 109.4° |
| C2 | C3 | H3C1 | 107.8° | 109.5° |
| C2 | C3 | H3C2 | 108.5° | 109.5° |
| H2C1 | C2 | H2C2 | 112.0° | 109.5° |
| S24 | C3 | H3C1 | 107.8° | 109.5° |
| S24 | C3 | H3C2 | 108.5° | 109.5° |
| C3 | S24 | C5 | 102.7° | 100.0° |
| H3C1 | C3 | H3C2 | 111.8° | 109.5° |
| O7 | C5 | C6 | 119.9° | 120.0° |
| O7 | C5 | S24 | 120.2° | 120.0° |
| C6 | C5 | S24 | 119.9° | 120.0° |
| C5 | C6 | H6C1 | 109.4° | 109.5° |
| C5 | C6 | H6C2 | 109.5° | 109.5° |
| C5 | C6 | H6C3 | 109.5° | 109.5° |
| H6C1 | C6 | H6C2 | 109.5° | 109.5° |
| H6C1 | C6 | H6C3 | 109.5° | 109.5° |
| H6C2 | C6 | H6C3 | 109.5° | 109.4° |
| H8C1 | C8 | H8C2 | 109.5° | 109.4° |
| H8C1 | C8 | H8C3 | 109.4° | 109.5° |
| H8C2 | C8 | H8C3 | 109.5° | 109.5° |
| H9C1 | C9 | H9C2 | 109.5° | 109.5° |
| H9C1 | C9 | H9C3 | 109.5° | 109.5° |
| H9C2 | C9 | H9C3 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.4° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C9 | 118.3° | 120.0° |
| C2 | N1 | C8 | C10 | 123.7° | 120.0° |
| C2 | N1 | C9 | C10 | 121.1° | 120.0° |
| N1 | C2 | C3 | H2C1 | 118.6° | 120.0° |
| N1 | C2 | C3 | H2C2 | 120.0° | 120.0° |
| N1 | C2 | H2C1 | H2C2 | 119.1° | 120.0° |
| N1 | C2 | C3 | S24 | 151.4° | 180.0° |
| N1 | C2 | C3 | H3C1 | 89.9° | 60.0° |
| N1 | C2 | C3 | H3C2 | 31.4° | 60.0° |
| C2 | N1 | C8 | H8C1 | 103.8° | 60.0° |
| C2 | N1 | C8 | H8C2 | 136.2° | 180.0° |
| C2 | N1 | C8 | H8C3 | 16.1° | 60.0° |
| C2 | N1 | C9 | H9C1 | 124.8° | 60.0° |
| C2 | N1 | C9 | H9C2 | 115.2° | 180.0° |
| C2 | N1 | C9 | H9C3 | 4.8° | 60.0° |
| C2 | N1 | C10 | H103 | 175.7° | 60.0° |
| C2 | N1 | C10 | H101 | 64.3° | 60.0° |
| C2 | N1 | C10 | H102 | 55.7° | 180.0° |
| C8 | N1 | C9 | C10 | 119.6° | 120.0° |
| C8 | N1 | C2 | C3 | 71.8° | 60.0° |
| C8 | N1 | C2 | H2C1 | 169.5° | 60.0° |
| C8 | N1 | C2 | H2C2 | 48.2° | 180.0° |
| N1 | C8 | H8C1 | H8C2 | 120.0° | 119.9° |
| N1 | C8 | H8C1 | H8C3 | 120.0° | 120.1° |
| N1 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
| C8 | N1 | C9 | H9C1 | 115.9° | 180.0° |
| C8 | N1 | C9 | H9C2 | 4.2° | 60.0° |
| C8 | N1 | C9 | H9C3 | 124.1° | 60.0° |
| C8 | N1 | C10 | H103 | 53.1° | 179.9° |
| C8 | N1 | C10 | H101 | 173.1° | 60.0° |
| C8 | N1 | C10 | H102 | 66.9° | 60.0° |
| C9 | N1 | C2 | C3 | 169.5° | 180.0° |
| C9 | N1 | C2 | H2C1 | 50.9° | 60.0° |
| C9 | N1 | C2 | H2C2 | 70.4° | 60.0° |
| C9 | N1 | C8 | H8C1 | 14.5° | 60.0° |
| C9 | N1 | C8 | H8C2 | 105.5° | 60.0° |
| C9 | N1 | C8 | H8C3 | 134.4° | 180.0° |
| N1 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| N1 | C9 | H9C1 | H9C3 | 120.0° | 120.0° |
| N1 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C9 | N1 | C10 | H103 | 65.5° | 60.0° |
| C9 | N1 | C10 | H101 | 54.5° | 180.0° |
| C9 | N1 | C10 | H102 | 174.5° | 60.0° |
| C10 | N1 | C2 | C3 | 50.9° | 60.0° |
| C10 | N1 | C2 | H2C1 | 67.7° | 180.0° |
| C10 | N1 | C2 | H2C2 | 171.0° | 60.0° |
| C10 | N1 | C8 | H8C1 | 132.5° | 180.0° |
| C10 | N1 | C8 | H8C2 | 12.5° | 60.1° |
| C10 | N1 | C8 | H8C3 | 107.5° | 60.0° |
| C10 | N1 | C9 | H9C1 | 3.7° | 60.0° |
| C10 | N1 | C9 | H9C2 | 123.7° | 60.0° |
| C10 | N1 | C9 | H9C3 | 116.3° | 180.0° |
| N1 | C10 | H103 | H101 | 120.0° | 120.0° |
| N1 | C10 | H103 | H102 | 120.0° | 120.0° |
| N1 | C10 | H101 | H102 | 120.0° | 120.0° |
| C3 | C2 | H2C1 | H2C2 | 119.1° | 120.0° |
| C2 | C3 | S24 | H3C1 | 118.7° | 120.0° |
| C2 | C3 | S24 | H3C2 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 119.2° | 120.0° |
| C2 | C3 | S24 | C5 | 163.6° | 180.0° |
| H2C1 | C2 | C3 | S24 | 32.7° | 60.0° |
| H2C1 | C2 | C3 | H3C1 | 151.5° | 180.0° |
| H2C1 | C2 | C3 | H3C2 | 87.3° | 60.0° |
| H2C2 | C2 | C3 | S24 | 88.6° | 60.0° |
| H2C2 | C2 | C3 | H3C1 | 30.1° | 60.0° |
| H2C2 | C2 | C3 | H3C2 | 151.4° | 180.0° |
| S24 | C3 | H3C1 | H3C2 | 119.2° | 120.0° |
| C3 | S24 | C5 | O7 | 80.8° | 0.0° |
| C3 | S24 | C5 | C6 | 99.0° | 180.0° |
| H3C1 | C3 | S24 | C5 | 77.7° | 60.0° |
| H3C2 | C3 | S24 | C5 | 43.5° | 60.0° |
| O7 | C5 | C6 | S24 | 179.7° | 180.0° |
| O7 | C5 | C6 | H6C1 | 123.0° | 0.0° |
| O7 | C5 | C6 | H6C2 | 3.0° | 120.0° |
| O7 | C5 | C6 | H6C3 | 117.0° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
| C5 | C6 | H6C1 | H6C3 | 120.0° | 120.0° |
| C5 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| S24 | C5 | C6 | H6C1 | 57.3° | 180.0° |
| S24 | C5 | C6 | H6C2 | 177.3° | 60.0° |
| S24 | C5 | C6 | H6C3 | 62.7° | 60.0° |
| H6C1 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| H8C1 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
| H9C1 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| H103 | C10 | H101 | H102 | 120.0° | 120.0° |
