A1AQA
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 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.1° | 109.6° |
| C | C1 | N | 111.5° | 109.6° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C | C1 | H3 | 107.2° | 109.6° |
| C1 | C2 | C3 | 112.7° | 109.4° |
| C2 | C1 | N | 109.8° | 108.8° |
| C2 | C1 | H3 | 107.2° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H7 | 109.0° | 109.5° |
| C3 | C4 | C5 | 110.8° | 109.3° |
| C3 | C4 | H8 | 109.2° | 109.5° |
| C3 | C4 | H9 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H7 | 109.0° | 109.4° |
| C4 | C5 | N | 109.8° | 108.7° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C5 | C4 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.6° |
| C4 | C5 | H11 | 109.4° | 109.6° |
| C5 | N | C1 | 114.6° | 118.8° |
| C5 | N | C6 | 122.5° | 120.6° |
| N | C5 | H10 | 109.4° | 109.6° |
| N | C5 | H11 | 109.4° | 109.6° |
| C1 | N | C6 | 122.9° | 120.6° |
| N | C1 | H3 | 107.8° | 109.7° |
| N | C6 | O | 120.4° | 120.0° |
| N | C6 | C7 | 121.1° | 120.0° |
| O | C6 | C7 | 118.5° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.1° |
| C6 | C7 | N2 | 118.3° | 120.1° |
| C7 | C8 | N1 | 121.9° | 119.9° |
| C8 | C7 | N2 | 121.2° | 119.8° |
| C7 | C8 | H12 | 119.1° | 120.1° |
| C8 | N1 | C9 | 116.6° | 120.1° |
| N1 | C8 | H12 | 119.0° | 120.1° |
| N1 | C9 | C10 | 121.7° | 120.2° |
| N1 | C9 | H13 | 119.1° | 119.9° |
| C9 | C10 | N2 | 121.9° | 120.1° |
| C9 | C10 | H14 | 119.0° | 119.9° |
| C10 | C9 | H13 | 119.1° | 119.9° |
| C10 | N2 | C7 | 116.7° | 119.9° |
| N2 | C10 | H14 | 119.0° | 119.9° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 125.2° | 119.8° |
| C | C1 | C2 | H3 | 118.0° | 120.3° |
| C | C1 | C2 | C3 | 75.1° | 174.4° |
| C | C1 | N | C5 | 70.9° | 173.4° |
| C | C1 | N | H3 | 117.4° | 120.4° |
| C | C1 | N | C6 | 111.2° | 6.6° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 164.5° | 65.6° |
| C | C1 | C2 | H5 | 45.4° | 54.5° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 51.1° | 61.3° |
| C2 | C1 | N | C5 | 55.3° | 53.6° |
| C2 | C1 | N | H3 | 116.4° | 119.8° |
| C2 | C1 | N | C6 | 122.6° | 126.4° |
| C2 | C1 | C | H2 | 180.0° | 54.1° |
| C2 | C1 | C | H1 | 60.0° | 174.1° |
| C2 | C1 | C | H | 60.0° | 65.9° |
| C1 | C2 | H4 | H5 | 118.6° | 120.1° |
| C1 | C2 | C3 | H6 | 171.4° | 178.6° |
| C1 | C2 | C3 | H7 | 69.2° | 58.6° |
| C2 | C3 | C4 | H6 | 120.3° | 120.1° |
| C2 | C3 | C4 | H7 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 54.0° | 61.3° |
| C3 | C2 | C1 | N | 50.2° | 54.6° |
| C2 | C3 | C4 | H8 | 66.2° | 58.6° |
| C2 | C3 | C4 | H9 | 174.2° | 178.7° |
| C3 | C2 | C1 | H3 | 167.0° | 65.3° |
| C3 | C2 | H4 | H5 | 118.5° | 120.0° |
| C2 | C3 | H6 | H7 | 119.1° | 120.0° |
| C3 | C4 | C5 | H8 | 120.2° | 119.9° |
| C3 | C4 | C5 | H9 | 120.2° | 120.0° |
| C3 | C4 | C5 | N | 57.1° | 54.6° |
| C3 | C4 | H8 | H9 | 119.4° | 120.1° |
| C3 | C4 | C5 | H10 | 177.1° | 65.1° |
| C3 | C4 | C5 | H11 | 63.0° | 174.4° |
| C4 | C3 | C2 | H4 | 69.3° | 178.7° |
| C4 | C3 | C2 | H5 | 171.6° | 58.7° |
| C4 | C3 | H6 | H7 | 119.1° | 119.9° |
| C4 | C5 | N | H10 | 120.1° | 119.8° |
| C4 | C5 | N | H11 | 120.1° | 119.8° |
| C4 | C5 | N | C1 | 59.3° | 53.6° |
| C4 | C5 | N | C6 | 118.6° | 126.4° |
| C5 | C4 | H8 | H9 | 119.4° | 120.0° |
| C4 | C5 | H10 | H11 | 119.8° | 120.4° |
| C5 | C4 | C3 | H6 | 174.3° | 178.6° |
| C5 | C4 | C3 | H7 | 66.3° | 58.6° |
| C5 | N | C1 | C6 | 177.9° | 180.0° |
| C5 | N | C6 | O | 13.7° | 179.1° |
| C5 | N | C6 | C7 | 167.2° | 1.0° |
| N | C5 | C4 | H8 | 63.1° | 65.3° |
| N | C5 | C4 | H9 | 177.3° | 174.6° |
| N | C5 | H10 | H11 | 119.8° | 120.4° |
| C5 | N | C1 | H3 | 171.7° | 66.2° |
| C1 | N | C6 | O | 164.0° | 0.9° |
| C1 | N | C6 | C7 | 15.1° | 179.0° |
| C1 | N | C5 | H10 | 179.3° | 66.2° |
| C1 | N | C5 | H11 | 60.8° | 173.4° |
| N | C1 | C | H2 | 55.6° | 173.4° |
| N | C1 | C | H1 | 64.4° | 66.6° |
| N | C1 | C | H | 175.7° | 53.4° |
| N | C1 | C2 | H4 | 70.3° | 174.6° |
| N | C1 | C2 | H5 | 170.6° | 65.4° |
| N | C6 | O | C7 | 179.1° | 179.9° |
| N | C6 | C7 | C8 | 62.6° | 158.0° |
| N | C6 | C7 | N2 | 120.7° | 22.0° |
| C6 | N | C5 | H10 | 1.5° | 113.8° |
| C6 | N | C5 | H11 | 121.3° | 6.6° |
| C6 | N | C1 | H3 | 6.2° | 113.8° |
| O | C6 | C7 | C8 | 118.3° | 21.9° |
| O | C6 | C7 | N2 | 58.4° | 158.0° |
| C6 | C7 | C8 | N2 | 176.6° | 179.9° |
| C6 | C7 | C8 | N1 | 175.5° | 180.0° |
| C6 | C7 | N2 | C10 | 175.8° | 180.0° |
| C6 | C7 | C8 | H12 | 4.5° | 0.1° |
| C7 | C8 | N1 | H12 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 0.6° | 0.0° |
| C8 | C7 | N2 | C10 | 0.9° | 0.0° |
| C8 | N1 | C9 | C10 | 0.1° | 0.0° |
| N1 | C8 | C7 | N2 | 1.1° | 0.0° |
| C8 | N1 | C9 | H13 | 179.9° | 180.0° |
| N1 | C9 | C10 | H13 | 180.0° | 179.9° |
| N1 | C9 | C10 | N2 | 0.1° | 0.0° |
| C9 | N1 | C8 | H12 | 179.4° | 180.0° |
| N1 | C9 | C10 | H14 | 179.9° | 180.0° |
| C9 | C10 | N2 | H14 | 180.0° | 180.0° |
| C9 | C10 | N2 | C7 | 0.4° | 0.0° |
| N2 | C10 | C9 | H13 | 180.0° | 180.0° |
| N2 | C7 | C8 | H12 | 178.9° | 180.0° |
| C7 | N2 | C10 | H14 | 179.6° | 180.0° |
| H8 | C4 | C5 | H10 | 56.9° | 174.9° |
| H8 | C4 | C5 | H11 | 176.8° | 54.5° |
| H8 | C4 | C3 | H6 | 54.1° | 61.5° |
| H8 | C4 | C3 | H7 | 173.5° | 178.6° |
| H9 | C4 | C5 | H10 | 62.6° | 54.9° |
| H9 | C4 | C5 | H11 | 57.2° | 65.6° |
| H9 | C4 | C3 | H6 | 65.5° | 58.6° |
| H9 | C4 | C3 | H7 | 53.9° | 61.3° |
| H14 | C10 | C9 | H13 | 0.1° | 0.0° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H2 | C | C1 | H3 | 62.1° | 66.1° |
| H1 | C | C1 | H3 | 177.9° | 53.8° |
| H | C | C1 | H3 | 57.9° | 173.8° |
| H3 | C1 | C2 | H4 | 46.5° | 54.7° |
| H3 | C1 | C2 | H5 | 72.6° | 174.8° |
| H4 | C2 | C3 | H6 | 50.9° | 58.6° |
| H4 | C2 | C3 | H7 | 170.4° | 61.4° |
| H5 | C2 | C3 | H6 | 68.1° | 61.4° |
| H5 | C2 | C3 | H7 | 51.3° | 178.6° |
