A1AYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.15Å | |
| C1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.41Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 180.0° | 180.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | C7 | 119.4° | 120.1° |
| C3 | C2 | C7 | 120.0° | 119.8° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C2 | C7 | C6 | 120.2° | 119.9° |
| C2 | C7 | H7 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.2° |
| C4 | C5 | N2 | 121.2° | 119.9° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C6 | C5 | N2 | 119.5° | 119.9° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C5 | N2 | C8 | 119.7° | 111.0° |
| C5 | N2 | C11 | 119.0° | 111.0° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C8 | N2 | C11 | 121.0° | 110.7° |
| N2 | C8 | C9 | 112.3° | 109.3° |
| N2 | C8 | H82 | 108.7° | 109.5° |
| N2 | C8 | H83 | 108.7° | 109.5° |
| N2 | C11 | C10 | 113.0° | 109.3° |
| N2 | C11 | H113 | 108.6° | 109.5° |
| N2 | C11 | H112 | 108.6° | 109.6° |
| C8 | C9 | O1 | 112.7° | 109.3° |
| C9 | C8 | H82 | 108.8° | 109.5° |
| C9 | C8 | H83 | 108.8° | 109.5° |
| C8 | C9 | H92 | 108.7° | 109.5° |
| C8 | C9 | H93 | 108.6° | 109.5° |
| C9 | O1 | C10 | 108.8° | 113.7° |
| O1 | C9 | H92 | 108.6° | 109.5° |
| O1 | C9 | H93 | 108.7° | 109.5° |
| O1 | C10 | C11 | 112.0° | 109.3° |
| O1 | C10 | H102 | 108.9° | 109.5° |
| O1 | C10 | H103 | 108.9° | 109.6° |
| C11 | C10 | H102 | 108.8° | 109.5° |
| C11 | C10 | H103 | 108.8° | 109.5° |
| C10 | C11 | H113 | 108.6° | 109.5° |
| C10 | C11 | H112 | 108.6° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.4° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 139.5° | 22.1° |
| N1 | C1 | C2 | C7 | 38.7° | 158.3° |
| C1 | C2 | C3 | C7 | 178.3° | 179.6° |
| C1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C1 | C2 | C7 | C6 | 179.6° | 179.7° |
| C1 | C2 | C3 | H3 | 0.8° | 0.1° |
| C1 | C2 | C7 | H7 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C7 | C6 | 1.4° | 0.6° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C7 | H7 | 178.6° | 179.7° |
| C7 | C2 | C3 | C4 | 0.9° | 0.4° |
| C2 | C7 | C6 | C5 | 1.1° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C2 | C3 | H3 | 179.1° | 179.7° |
| C2 | C7 | C6 | H6 | 178.9° | 179.6° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | N2 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.2° |
| C4 | C5 | N2 | C8 | 3.5° | 180.0° |
| C4 | C5 | N2 | C11 | 170.2° | 56.4° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | N2 | C8 | 176.5° | 0.1° |
| C6 | C5 | N2 | C11 | 9.8° | 123.7° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C7 | H7 | 178.9° | 179.7° |
| N2 | C5 | C6 | C7 | 179.6° | 179.7° |
| C5 | N2 | C8 | C11 | 173.6° | 123.8° |
| C5 | N2 | C8 | C9 | 163.0° | 177.6° |
| C5 | N2 | C11 | C10 | 162.6° | 177.6° |
| C5 | N2 | C11 | H113 | 76.9° | 57.7° |
| C5 | N2 | C11 | H112 | 42.0° | 62.4° |
| N2 | C5 | C4 | H4 | 0.1° | 0.0° |
| N2 | C5 | C6 | H6 | 0.4° | 0.1° |
| C5 | N2 | C8 | H82 | 42.6° | 62.4° |
| C5 | N2 | C8 | H83 | 76.6° | 57.7° |
| N2 | C8 | C9 | H82 | 120.4° | 119.9° |
| N2 | C8 | C9 | H83 | 120.4° | 120.0° |
| N2 | C8 | C9 | O1 | 43.1° | 56.9° |
| C8 | N2 | C11 | C10 | 23.8° | 58.6° |
| C8 | N2 | C11 | H113 | 96.7° | 178.5° |
| C8 | N2 | C11 | H112 | 144.3° | 61.4° |
| N2 | C8 | H82 | H83 | 118.7° | 120.1° |
| N2 | C8 | C9 | H92 | 77.3° | 63.1° |
| N2 | C8 | C9 | H93 | 163.6° | 176.8° |
| C11 | N2 | C8 | C9 | 23.4° | 58.6° |
| N2 | C11 | C10 | O1 | 43.6° | 56.9° |
| N2 | C11 | C10 | H113 | 120.5° | 119.9° |
| N2 | C11 | C10 | H112 | 120.5° | 120.0° |
| N2 | C11 | C10 | H102 | 76.8° | 176.8° |
| N2 | C11 | C10 | H103 | 164.0° | 63.2° |
| N2 | C11 | H113 | H112 | 118.4° | 120.2° |
| C11 | N2 | C8 | H82 | 143.8° | 61.3° |
| C11 | N2 | C8 | H83 | 97.0° | 178.6° |
| C8 | C9 | O1 | H92 | 120.5° | 120.0° |
| C8 | C9 | O1 | H93 | 120.5° | 119.9° |
| C8 | C9 | O1 | C10 | 65.0° | 58.7° |
| C9 | C8 | H82 | H83 | 118.7° | 120.2° |
| C8 | C9 | H92 | H93 | 118.5° | 120.1° |
| C9 | O1 | C10 | C11 | 64.8° | 58.7° |
| C9 | O1 | C10 | H102 | 55.6° | 178.6° |
| C9 | O1 | C10 | H103 | 174.8° | 61.3° |
| O1 | C9 | C8 | H82 | 163.6° | 63.0° |
| O1 | C9 | C8 | H83 | 77.3° | 176.8° |
| O1 | C9 | H92 | H93 | 118.5° | 120.1° |
| O1 | C10 | C11 | H102 | 120.4° | 119.9° |
| O1 | C10 | C11 | H103 | 120.4° | 120.0° |
| O1 | C10 | H102 | H103 | 118.9° | 120.1° |
| O1 | C10 | C11 | H113 | 77.0° | 176.8° |
| O1 | C10 | C11 | H112 | 164.1° | 63.2° |
| C10 | O1 | C9 | H92 | 55.5° | 61.3° |
| C10 | O1 | C9 | H93 | 174.6° | 178.6° |
| C11 | C10 | H102 | H103 | 118.8° | 120.1° |
| C10 | C11 | H113 | H112 | 118.4° | 120.0° |
| H102 | C10 | C11 | H113 | 162.6° | 63.3° |
| H102 | C10 | C11 | H112 | 43.7° | 56.8° |
| H103 | C10 | C11 | H113 | 43.4° | 56.8° |
| H103 | C10 | C11 | H112 | 75.5° | 176.8° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H6 | C6 | C7 | H7 | 1.1° | 0.1° |
| H82 | C8 | C9 | H92 | 43.1° | 177.0° |
| H82 | C8 | C9 | H93 | 76.0° | 56.9° |
| H83 | C8 | C9 | H92 | 162.3° | 56.9° |
| H83 | C8 | C9 | H93 | 43.2° | 63.3° |
