A1A3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.1° | 109.5° |
| C | C1 | H4 | 108.6° | 109.5° |
| C | C1 | H3 | 108.6° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | C2 | N | 110.9° | 109.5° |
| C1 | C2 | C4 | 113.9° | 109.5° |
| C1 | C2 | H5 | 106.5° | 109.5° |
| C2 | C1 | H4 | 108.5° | 109.5° |
| C2 | C1 | H3 | 108.5° | 109.4° |
| C2 | N | C3 | 115.0° | 111.0° |
| N | C2 | C4 | 111.3° | 109.4° |
| C2 | N | H6 | 108.0° | 111.0° |
| N | C2 | H5 | 107.1° | 109.5° |
| N | C3 | H7 | 109.5° | 109.5° |
| N | C3 | H9 | 109.5° | 109.5° |
| N | C3 | H8 | 109.5° | 109.5° |
| C3 | N | H6 | 108.1° | 111.0° |
| C2 | C4 | C5 | 121.7° | 120.8° |
| C2 | C4 | C8 | 120.4° | 120.8° |
| C4 | C2 | H5 | 106.7° | 109.5° |
| C4 | C5 | C6 | 119.3° | 119.1° |
| C5 | C4 | C8 | 117.7° | 118.4° |
| C4 | C5 | H10 | 120.3° | 120.5° |
| C5 | C6 | N1 | 123.5° | 120.8° |
| C6 | C5 | H10 | 120.4° | 120.4° |
| C5 | C6 | H11 | 118.2° | 119.6° |
| C6 | N1 | C7 | 116.9° | 121.7° |
| N1 | C6 | H11 | 118.3° | 119.6° |
| N1 | C7 | C8 | 123.6° | 120.8° |
| N1 | C7 | H12 | 118.2° | 119.6° |
| C7 | C8 | C4 | 118.9° | 119.2° |
| C8 | C7 | H12 | 118.2° | 119.6° |
| C7 | C8 | H13 | 120.6° | 120.4° |
| C4 | C8 | H13 | 120.5° | 120.4° |
| H7 | C3 | H9 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H9 | C3 | H8 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H4 | 120.6° | 120.0° |
| C | C1 | C2 | H3 | 120.5° | 120.1° |
| C | C1 | C2 | N | 39.7° | 65.0° |
| C | C1 | C2 | C4 | 86.8° | 175.0° |
| C | C1 | C2 | H5 | 156.0° | 55.0° |
| C | C1 | H4 | H3 | 118.4° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C2 | N | C4 | 127.9° | 120.0° |
| C1 | C2 | N | H5 | 115.8° | 120.0° |
| C1 | C2 | N | C3 | 178.1° | 156.4° |
| C1 | C2 | C4 | H5 | 117.2° | 120.0° |
| C1 | C2 | C4 | C5 | 45.5° | 106.2° |
| C1 | C2 | C4 | C8 | 139.2° | 73.7° |
| C1 | C2 | N | H6 | 61.1° | 79.6° |
| C2 | C1 | H4 | H3 | 118.3° | 119.9° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 180.0° |
| C2 | N | C3 | H6 | 120.8° | 124.0° |
| N | C2 | C4 | H5 | 116.5° | 120.0° |
| N | C2 | C4 | C5 | 80.8° | 133.8° |
| N | C2 | C4 | C8 | 94.5° | 46.3° |
| C2 | N | C3 | H7 | 180.0° | 64.9° |
| C2 | N | C3 | H9 | 60.0° | 175.1° |
| C2 | N | C3 | H8 | 60.0° | 55.1° |
| N | C2 | C1 | H4 | 80.8° | 55.0° |
| N | C2 | C1 | H3 | 160.3° | 174.9° |
| C3 | N | C2 | C4 | 54.0° | 83.5° |
| N | C3 | H7 | H9 | 120.0° | 120.0° |
| N | C3 | H7 | H8 | 120.0° | 120.1° |
| N | C3 | H9 | H8 | 120.0° | 120.1° |
| C3 | N | C2 | H5 | 62.3° | 36.4° |
| C2 | C4 | C5 | C8 | 175.4° | 180.0° |
| C2 | C4 | C5 | C6 | 173.6° | 180.0° |
| C2 | C4 | C8 | C7 | 173.9° | 180.0° |
| C2 | C4 | C5 | H10 | 6.4° | 0.0° |
| C2 | C4 | C8 | H13 | 6.0° | 0.0° |
| C4 | C2 | N | H6 | 66.9° | 40.4° |
| C4 | C2 | C1 | H4 | 152.7° | 65.0° |
| C4 | C2 | C1 | H3 | 33.8° | 55.0° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C5 | C4 | C8 | C7 | 1.6° | 0.0° |
| C4 | C5 | C6 | H11 | 179.9° | 180.0° |
| C5 | C4 | C8 | H13 | 178.5° | 180.0° |
| C5 | C4 | C2 | H5 | 162.7° | 13.8° |
| C5 | C6 | N1 | H11 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 1.9° | 0.1° |
| C6 | C5 | C4 | C8 | 1.8° | 0.0° |
| C6 | N1 | C7 | C8 | 2.2° | 0.1° |
| N1 | C6 | C5 | H10 | 179.9° | 180.0° |
| C6 | N1 | C7 | H12 | 177.8° | 179.9° |
| N1 | C7 | C8 | H12 | 180.0° | 180.0° |
| N1 | C7 | C8 | C4 | 0.5° | 0.1° |
| C7 | N1 | C6 | H11 | 178.0° | 180.0° |
| N1 | C7 | C8 | H13 | 179.5° | 180.0° |
| C7 | C8 | C4 | H13 | 180.0° | 180.0° |
| C8 | C4 | C5 | H10 | 178.2° | 180.0° |
| C4 | C8 | C7 | H12 | 179.5° | 180.0° |
| C8 | C4 | C2 | H5 | 22.0° | 166.3° |
| H10 | C5 | C6 | H11 | 0.1° | 0.1° |
| H12 | C7 | C8 | H13 | 0.5° | 0.0° |
| H7 | C3 | H9 | H8 | 120.0° | 119.9° |
| H7 | C3 | N | H6 | 59.2° | 59.1° |
| H9 | C3 | N | H6 | 179.2° | 60.9° |
| H8 | C3 | N | H6 | 60.8° | 179.1° |
| H6 | N | C2 | H5 | 176.9° | 160.4° |
| H5 | C2 | C1 | H4 | 35.4° | 175.1° |
| H5 | C2 | C1 | H3 | 83.5° | 65.0° |
| H4 | C1 | C | H2 | 59.4° | 179.9° |
| H4 | C1 | C | H1 | 60.5° | 60.0° |
| H4 | C1 | C | H | 179.5° | 60.0° |
| H3 | C1 | C | H2 | 59.5° | 60.0° |
| H3 | C1 | C | H1 | 179.5° | 180.0° |
| H3 | C1 | C | H | 60.5° | 60.0° |
| H2 | C | H1 | H | 120.0° | 119.9° |
