A1CDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.43Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.48Å | |
| C5 | O6 | doub | 1.22Å | 1.23Å | |
| C7 | S11 | sing | 1.76Å | 1.72Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | S11 | sing | 1.71Å | 1.71Å | Aromatic |
| N1 | H1B | sing | 1.01Å | 1.00Å | |
| N1 | H1A | sing | 1.01Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 111.0° | 109.5° |
| C2 | N1 | H1B | 109.5° | 111.0° |
| C2 | N1 | H1A | 109.4° | 111.0° |
| N1 | C2 | H2B | 109.1° | 109.5° |
| N1 | C2 | H2A | 109.1° | 109.4° |
| C2 | C3 | N4 | 113.4° | 109.4° |
| C3 | C2 | H2B | 109.1° | 109.5° |
| C3 | C2 | H2A | 109.1° | 109.5° |
| C2 | C3 | H3A | 108.5° | 109.4° |
| C2 | C3 | H3B | 108.5° | 109.5° |
| C3 | N4 | C5 | 123.3° | 120.0° |
| N4 | C3 | H3A | 108.5° | 109.5° |
| N4 | C3 | H3B | 108.5° | 109.4° |
| C3 | N4 | H4 | 118.4° | 120.0° |
| N4 | C5 | C7 | 117.0° | 120.0° |
| N4 | C5 | O6 | 122.8° | 120.0° |
| C5 | N4 | H4 | 118.4° | 120.0° |
| C7 | C8 | C9 | 111.6° | 113.3° |
| C8 | C7 | C5 | 129.7° | 125.5° |
| C8 | C7 | S11 | 110.8° | 109.1° |
| C7 | C8 | H8 | 124.2° | 123.4° |
| C8 | C9 | C10 | 112.7° | 115.1° |
| C9 | C8 | H8 | 124.2° | 123.3° |
| C8 | C9 | H9 | 123.7° | 122.5° |
| C7 | C5 | O6 | 120.1° | 120.0° |
| C5 | C7 | S11 | 119.4° | 125.5° |
| C7 | S11 | C10 | 91.9° | 91.6° |
| C9 | C10 | S11 | 112.9° | 111.0° |
| C9 | C10 | H10 | 123.5° | 124.6° |
| C10 | C9 | H9 | 123.6° | 122.4° |
| S11 | C10 | H10 | 123.6° | 124.5° |
| H1B | N1 | H1A | 109.4° | 111.1° |
| H2B | C2 | H2A | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2B | 120.2° | 120.0° |
| N1 | C2 | C3 | H2A | 120.2° | 120.0° |
| N1 | C2 | C3 | N4 | 177.4° | 180.0° |
| C2 | N1 | H1B | H1A | 120.0° | 123.9° |
| N1 | C2 | H2B | H2A | 119.3° | 120.0° |
| N1 | C2 | C3 | H3A | 62.0° | 60.1° |
| N1 | C2 | C3 | H3B | 56.8° | 60.0° |
| C2 | C3 | N4 | H3A | 120.6° | 119.9° |
| C2 | C3 | N4 | H3B | 120.6° | 120.0° |
| C2 | C3 | N4 | C5 | 65.0° | 180.0° |
| C3 | C2 | N1 | H1B | 180.0° | 180.0° |
| C3 | C2 | N1 | H1A | 60.0° | 56.0° |
| C3 | C2 | H2B | H2A | 119.3° | 120.1° |
| C2 | C3 | H3A | H3B | 118.2° | 120.1° |
| C2 | C3 | N4 | H4 | 115.0° | 0.0° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | C7 | 173.0° | 180.0° |
| C3 | N4 | C5 | O6 | 8.1° | 0.0° |
| N4 | C3 | C2 | H2B | 57.1° | 60.0° |
| N4 | C3 | C2 | H2A | 62.4° | 60.0° |
| N4 | C3 | H3A | H3B | 118.2° | 120.0° |
| N4 | C5 | C7 | C8 | 11.5° | 179.8° |
| N4 | C5 | C7 | O6 | 178.9° | 180.0° |
| N4 | C5 | C7 | S11 | 165.0° | 0.0° |
| C5 | N4 | C3 | H3A | 55.6° | 60.1° |
| C5 | N4 | C3 | H3B | 174.4° | 60.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C5 | S11 | 176.6° | 179.7° |
| C8 | C7 | C5 | O6 | 167.4° | 0.3° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | S11 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | C5 | 176.8° | 180.0° |
| C9 | C8 | C7 | S11 | 0.0° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | S11 | 0.1° | 0.3° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C5 | C7 | S11 | C10 | 177.2° | 179.9° |
| C5 | C7 | C8 | H8 | 3.2° | 0.0° |
| C7 | C5 | N4 | H4 | 7.0° | 0.0° |
| O6 | C5 | C7 | S11 | 16.0° | 180.0° |
| O6 | C5 | N4 | H4 | 171.9° | 180.0° |
| C7 | S11 | C10 | C9 | 0.1° | 0.4° |
| S11 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | S11 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | S11 | H10 | 180.0° | 179.6° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| S11 | C10 | C9 | H9 | 179.9° | 179.8° |
| H1B | N1 | C2 | H2B | 59.7° | 60.0° |
| H1B | N1 | C2 | H2A | 59.8° | 59.9° |
| H1A | N1 | C2 | H2B | 60.2° | 64.0° |
| H1A | N1 | C2 | H2A | 179.8° | 176.1° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H10 | C10 | C9 | H9 | 0.1° | 0.2° |
| H2B | C2 | C3 | H3A | 177.7° | 180.0° |
| H2B | C2 | C3 | H3B | 63.4° | 59.9° |
| H2A | C2 | C3 | H3A | 58.2° | 59.9° |
| H2A | C2 | C3 | H3B | 177.0° | 180.0° |
| H3A | C3 | N4 | H4 | 124.4° | 119.9° |
| H3B | C3 | N4 | H4 | 5.6° | 120.0° |
