4AS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N2 | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 113.2° | 110.9° |
| C | N | H8 | 108.5° | 111.0° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.4° |
| C4 | C3 | N1 | 110.8° | 108.0° |
| C3 | C4 | N2 | 106.5° | 106.8° |
| C3 | C4 | H1 | 126.7° | 126.6° |
| C4 | C3 | H5 | 124.6° | 126.0° |
| C3 | N1 | C2 | 105.7° | 109.2° |
| N1 | C3 | H5 | 124.6° | 125.9° |
| C4 | N2 | C2 | 106.0° | 107.2° |
| C4 | N2 | C5 | 125.1° | 126.4° |
| N2 | C4 | H1 | 126.7° | 126.6° |
| N1 | C2 | N2 | 110.9° | 108.7° |
| N1 | C2 | C1 | 124.8° | 125.6° |
| N | C1 | C2 | 110.9° | 109.4° |
| N | C1 | H6 | 109.1° | 109.5° |
| N | C1 | H7 | 109.1° | 109.5° |
| C1 | N | H8 | 108.5° | 111.0° |
| C2 | N2 | C5 | 128.9° | 126.4° |
| N2 | C2 | C1 | 124.1° | 125.7° |
| N2 | C5 | H2 | 109.5° | 109.5° |
| N2 | C5 | H3 | 109.5° | 109.5° |
| N2 | C5 | H4 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.1° | 109.5° |
| C2 | C1 | H7 | 109.1° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H8 | 120.6° | 123.9° |
| C | N | C1 | C2 | 64.4° | 180.0° |
| C | N | C1 | H6 | 175.4° | 60.0° |
| C | N | C1 | H7 | 55.8° | 60.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 119.9° |
| N | C | H11 | H12 | 120.0° | 119.9° |
| C4 | C3 | N1 | H5 | 180.0° | 180.0° |
| C3 | C4 | N2 | H1 | 180.0° | 179.8° |
| C4 | C3 | N1 | C2 | 0.2° | 0.2° |
| C3 | C4 | N2 | C2 | 0.0° | 0.2° |
| C3 | C4 | N2 | C5 | 179.5° | 179.7° |
| N1 | C3 | C4 | N2 | 0.1° | 0.0° |
| C3 | N1 | C2 | N2 | 0.2° | 0.4° |
| C3 | N1 | C2 | C1 | 175.8° | 180.0° |
| N1 | C3 | C4 | H1 | 179.8° | 179.8° |
| C4 | N2 | C2 | N1 | 0.2° | 0.4° |
| C4 | N2 | C2 | C5 | 179.4° | 180.0° |
| C4 | N2 | C2 | C1 | 175.9° | 180.0° |
| C4 | N2 | C5 | H2 | 180.0° | 90.0° |
| C4 | N2 | C5 | H3 | 60.0° | 150.0° |
| C4 | N2 | C5 | H4 | 60.0° | 30.0° |
| N2 | C4 | C3 | H5 | 179.9° | 180.0° |
| N1 | C2 | C1 | N | 94.2° | 90.0° |
| N1 | C2 | N2 | C1 | 176.1° | 179.6° |
| N1 | C2 | N2 | C5 | 179.6° | 179.6° |
| C2 | N1 | C3 | H5 | 179.8° | 179.7° |
| N1 | C2 | C1 | H6 | 145.6° | 150.0° |
| N1 | C2 | C1 | H7 | 26.0° | 30.0° |
| N | C1 | C2 | N2 | 90.3° | 90.4° |
| N | C1 | C2 | H6 | 120.2° | 120.0° |
| N | C1 | C2 | H7 | 120.2° | 120.0° |
| N | C1 | H6 | H7 | 119.4° | 120.0° |
| C1 | N | C | H10 | 180.0° | 60.1° |
| C1 | N | C | H11 | 60.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 180.0° |
| C2 | N2 | C4 | H1 | 180.0° | 180.0° |
| C2 | N2 | C5 | H2 | 0.7° | 90.0° |
| C2 | N2 | C5 | H3 | 119.4° | 30.0° |
| C2 | N2 | C5 | H4 | 120.6° | 150.0° |
| N2 | C2 | C1 | H6 | 29.9° | 29.5° |
| N2 | C2 | C1 | H7 | 149.5° | 149.5° |
| C5 | N2 | C2 | C1 | 3.5° | 0.0° |
| C5 | N2 | C4 | H1 | 0.5° | 0.0° |
| N2 | C5 | H2 | H3 | 120.0° | 120.0° |
| N2 | C5 | H2 | H4 | 120.0° | 120.0° |
| N2 | C5 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 119.3° | 120.0° |
| C2 | C1 | N | H8 | 56.2° | 56.0° |
| H1 | C4 | C3 | H5 | 0.2° | 0.3° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H6 | C1 | N | H8 | 64.0° | 63.9° |
| H7 | C1 | N | H8 | 176.4° | 176.1° |
| H8 | N | C | H10 | 59.4° | 63.8° |
| H8 | N | C | H11 | 60.6° | 176.1° |
| H8 | N | C | H12 | 179.4° | 56.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
