A1AYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.36Å | |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.48Å | 1.46Å | |
| N1 | C10 | sing | 1.48Å | 1.46Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.50Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.0° | 109.5° |
| O1 | C1 | H13 | 109.1° | 109.5° |
| O1 | C1 | H12 | 109.1° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 123.0° | 119.6° |
| C1 | C2 | N2 | 114.8° | 119.6° |
| C2 | C1 | H13 | 109.1° | 109.5° |
| C2 | C1 | H12 | 109.1° | 109.5° |
| C3 | C2 | N2 | 122.2° | 120.8° |
| C2 | C3 | C4 | 119.0° | 119.4° |
| C2 | C3 | H3 | 120.5° | 120.3° |
| C2 | N2 | C6 | 117.9° | 121.6° |
| C3 | C4 | C5 | 119.9° | 118.5° |
| C4 | C3 | H3 | 120.5° | 120.3° |
| C3 | C4 | H4 | 120.0° | 120.8° |
| C4 | C5 | C6 | 117.0° | 119.1° |
| C5 | C4 | H4 | 120.1° | 120.7° |
| C4 | C5 | H5 | 121.5° | 120.4° |
| C5 | C6 | N1 | 121.2° | 119.7° |
| C5 | C6 | N2 | 123.9° | 120.6° |
| C6 | C5 | H5 | 121.5° | 120.5° |
| N1 | C6 | N2 | 114.8° | 119.7° |
| C6 | N1 | C7 | 124.6° | 111.1° |
| C6 | N1 | C10 | 124.2° | 111.0° |
| C7 | N1 | C10 | 111.2° | 105.8° |
| N1 | C7 | C8 | 101.9° | 103.2° |
| N1 | C7 | H73 | 111.3° | 110.5° |
| N1 | C7 | H72 | 111.3° | 111.0° |
| N1 | C10 | C9 | 101.9° | 107.2° |
| N1 | C10 | H102 | 111.3° | 109.9° |
| N1 | C10 | H103 | 111.3° | 109.9° |
| C7 | C8 | C9 | 101.7° | 102.9° |
| C8 | C7 | H73 | 111.3° | 110.6° |
| C8 | C7 | H72 | 111.3° | 110.7° |
| C7 | C8 | H83 | 111.4° | 110.7° |
| C7 | C8 | H82 | 111.4° | 110.8° |
| C8 | C9 | C10 | 101.0° | 105.2° |
| C9 | C8 | H83 | 111.4° | 110.8° |
| C9 | C8 | H82 | 111.4° | 110.8° |
| C8 | C9 | H92 | 111.5° | 110.3° |
| C8 | C9 | H93 | 111.5° | 110.3° |
| C9 | C10 | H102 | 111.3° | 110.0° |
| C9 | C10 | H103 | 111.3° | 109.9° |
| C10 | C9 | H92 | 111.5° | 110.3° |
| C10 | C9 | H93 | 111.5° | 110.3° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.9° |
| H73 | C7 | H72 | 109.5° | 110.5° |
| H83 | C8 | H82 | 109.5° | 110.7° |
| H92 | C9 | H93 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H13 | 120.2° | 120.0° |
| O1 | C1 | C2 | H12 | 120.3° | 120.0° |
| O1 | C1 | C2 | C3 | 151.8° | 0.0° |
| O1 | C1 | C2 | N2 | 27.6° | 179.7° |
| O1 | C1 | H13 | H12 | 119.3° | 120.0° |
| C1 | C2 | C3 | N2 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | N2 | C6 | 179.8° | 179.7° |
| C2 | C1 | H13 | H12 | 119.3° | 120.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.1° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | N2 | C6 | 0.5° | 0.6° |
| C3 | C2 | C1 | H13 | 88.0° | 120.0° |
| C3 | C2 | C1 | H12 | 31.5° | 120.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| N2 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | N2 | C6 | C5 | 0.3° | 0.5° |
| C2 | N2 | C6 | N1 | 180.0° | 179.7° |
| N2 | C2 | C1 | H13 | 92.7° | 60.3° |
| N2 | C2 | C1 | H12 | 147.8° | 59.7° |
| N2 | C2 | C3 | H3 | 179.6° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.8° | 180.0° |
| C4 | C5 | C6 | N2 | 0.2° | 0.3° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C6 | N1 | N2 | 179.6° | 179.8° |
| C5 | C6 | N1 | C7 | 0.1° | 180.0° |
| C5 | C6 | N1 | C10 | 179.4° | 62.6° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | N1 | C7 | C10 | 179.6° | 120.6° |
| C6 | N1 | C7 | C8 | 167.6° | 159.5° |
| C6 | N1 | C10 | C9 | 163.4° | 145.8° |
| C6 | N1 | C10 | H102 | 44.7° | 94.7° |
| C6 | N1 | C10 | H103 | 77.8° | 26.3° |
| N1 | C6 | C5 | H5 | 0.2° | 0.0° |
| C6 | N1 | C7 | H73 | 48.8° | 41.2° |
| C6 | N1 | C7 | H72 | 73.6° | 81.8° |
| N2 | C6 | N1 | C7 | 179.8° | 0.2° |
| N2 | C6 | N1 | C10 | 0.3° | 117.7° |
| N2 | C6 | C5 | H5 | 179.8° | 179.8° |
| N1 | C7 | C8 | H73 | 118.8° | 118.3° |
| N1 | C7 | C8 | H72 | 118.8° | 118.8° |
| N1 | C7 | C8 | C9 | 36.8° | 37.3° |
| C7 | N1 | C10 | C9 | 16.1° | 25.2° |
| C7 | N1 | C10 | H102 | 134.9° | 144.7° |
| C7 | N1 | C10 | H103 | 102.6° | 94.3° |
| N1 | C7 | H73 | H72 | 123.5° | 123.2° |
| N1 | C7 | C8 | H83 | 81.9° | 81.1° |
| N1 | C7 | C8 | H82 | 155.6° | 155.7° |
| C10 | N1 | C7 | C8 | 12.8° | 39.0° |
| N1 | C10 | C9 | C8 | 38.6° | 1.1° |
| N1 | C10 | C9 | H102 | 118.8° | 119.5° |
| N1 | C10 | C9 | H103 | 118.8° | 119.4° |
| N1 | C10 | H102 | H103 | 123.5° | 121.0° |
| C10 | N1 | C7 | H73 | 131.6° | 79.4° |
| C10 | N1 | C7 | H72 | 106.0° | 157.6° |
| N1 | C10 | C9 | H92 | 157.2° | 120.1° |
| N1 | C10 | C9 | H93 | 80.0° | 117.8° |
| C7 | C8 | C9 | H83 | 118.7° | 118.3° |
| C7 | C8 | C9 | H82 | 118.7° | 118.4° |
| C7 | C8 | C9 | C10 | 47.2° | 21.9° |
| C8 | C7 | H73 | H72 | 123.5° | 123.0° |
| C7 | C8 | H83 | H82 | 123.6° | 123.3° |
| C7 | C8 | C9 | H92 | 165.8° | 97.1° |
| C7 | C8 | C9 | H93 | 71.4° | 140.8° |
| C8 | C9 | C10 | H92 | 118.6° | 119.0° |
| C8 | C9 | C10 | H93 | 118.6° | 118.9° |
| C8 | C9 | C10 | H102 | 157.4° | 120.5° |
| C8 | C9 | C10 | H103 | 80.2° | 118.3° |
| C9 | C8 | C7 | H73 | 155.6° | 81.0° |
| C9 | C8 | C7 | H72 | 81.9° | 156.1° |
| C9 | C8 | H83 | H82 | 123.6° | 123.3° |
| C8 | C9 | H92 | H93 | 123.9° | 122.1° |
| C9 | C10 | H102 | H103 | 123.5° | 121.2° |
| C10 | C9 | C8 | H83 | 71.5° | 96.4° |
| C10 | C9 | C8 | H82 | 165.9° | 140.3° |
| C10 | C9 | H92 | H93 | 123.9° | 122.1° |
| H13 | C1 | O1 | HO1 | 59.8° | 60.0° |
| H12 | C1 | O1 | HO1 | 59.8° | 60.0° |
| H102 | C10 | C9 | H92 | 84.0° | 120.5° |
| H102 | C10 | C9 | H93 | 38.8° | 1.6° |
| H103 | C10 | C9 | H92 | 38.4° | 0.6° |
| H103 | C10 | C9 | H93 | 161.2° | 122.8° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H73 | C7 | C8 | H83 | 36.9° | 160.6° |
| H73 | C7 | C8 | H82 | 85.6° | 37.4° |
| H72 | C7 | C8 | H83 | 159.3° | 37.7° |
| H72 | C7 | C8 | H82 | 36.8° | 85.5° |
| H83 | C8 | C9 | H92 | 47.1° | 144.6° |
| H83 | C8 | C9 | H93 | 169.8° | 22.5° |
| H82 | C8 | C9 | H92 | 75.5° | 21.3° |
| H82 | C8 | C9 | H93 | 47.3° | 100.8° |
