A1AXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.35Å | |
| C5 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C6 | sing | 1.43Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C10 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | O3 | sing | 1.43Å | 1.41Å | |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 114.5° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | H13 | 108.2° | 109.4° |
| O1 | C1 | H12 | 108.2° | 109.5° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | C12 | 121.1° | 120.0° |
| C2 | C1 | H13 | 108.2° | 109.4° |
| C2 | C1 | H12 | 108.2° | 109.5° |
| C3 | C2 | C12 | 118.4° | 120.2° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C2 | C12 | C11 | 121.0° | 120.0° |
| C2 | C12 | H121 | 119.5° | 119.9° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C4 | C5 | O2 | 122.5° | 120.1° |
| C4 | C5 | C11 | 120.3° | 119.9° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| O2 | C5 | C11 | 117.0° | 120.1° |
| C5 | O2 | C6 | 133.8° | 117.0° |
| C5 | C11 | C12 | 119.7° | 120.0° |
| C5 | C11 | H11 | 120.1° | 120.0° |
| O2 | C6 | C7 | 105.0° | 109.5° |
| O2 | C6 | C10 | 116.5° | 109.5° |
| O2 | C6 | H6 | 107.2° | 109.6° |
| C7 | C6 | C10 | 114.0° | 109.0° |
| C6 | C7 | C8 | 116.4° | 109.1° |
| C7 | C6 | H6 | 106.8° | 109.6° |
| C6 | C7 | H72 | 107.7° | 109.5° |
| C6 | C7 | H73 | 107.7° | 109.5° |
| C6 | C10 | C9 | 113.7° | 109.1° |
| C10 | C6 | H6 | 106.8° | 109.6° |
| C6 | C10 | H103 | 108.4° | 109.5° |
| C6 | C10 | H102 | 108.4° | 109.5° |
| C7 | C8 | O3 | 109.4° | 109.4° |
| C8 | C7 | H72 | 107.7° | 109.5° |
| C8 | C7 | H73 | 107.7° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C8 | O3 | C9 | 110.1° | 114.1° |
| O3 | C8 | H82 | 109.5° | 109.4° |
| O3 | C8 | H83 | 109.5° | 109.5° |
| O3 | C9 | C10 | 111.7° | 109.4° |
| O3 | C9 | H92 | 108.9° | 109.5° |
| O3 | C9 | H93 | 108.9° | 109.5° |
| C10 | C9 | H92 | 108.9° | 109.4° |
| C10 | C9 | H93 | 108.9° | 109.4° |
| C9 | C10 | H103 | 108.4° | 109.6° |
| C9 | C10 | H102 | 108.4° | 109.5° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | H121 | 119.5° | 120.0° |
| H72 | C7 | H73 | 109.5° | 109.6° |
| H92 | C9 | H93 | 109.5° | 109.6° |
| H103 | C10 | H102 | 109.5° | 109.6° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H13 | 120.8° | 119.9° |
| O1 | C1 | C2 | H12 | 120.8° | 120.0° |
| O1 | C1 | C2 | C3 | 131.8° | 90.0° |
| O1 | C1 | C2 | C12 | 49.5° | 90.2° |
| O1 | C1 | H13 | H12 | 117.7° | 120.0° |
| C1 | C2 | C3 | C12 | 178.7° | 179.7° |
| C1 | C2 | C3 | C4 | 179.1° | 179.7° |
| C1 | C2 | C12 | C11 | 178.9° | 179.7° |
| C1 | C2 | C12 | H121 | 1.1° | 0.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C2 | C1 | H13 | H12 | 117.7° | 120.1° |
| C1 | C2 | C3 | H3 | 1.0° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C12 | C11 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C12 | H121 | 179.8° | 180.0° |
| C3 | C2 | C1 | H13 | 107.4° | 150.1° |
| C3 | C2 | C1 | H12 | 11.1° | 30.0° |
| C12 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C12 | C11 | C5 | 1.1° | 0.1° |
| C2 | C12 | C11 | H121 | 180.0° | 179.9° |
| C2 | C12 | C11 | H11 | 179.0° | 179.9° |
| C12 | C2 | C1 | H13 | 71.3° | 29.7° |
| C12 | C2 | C1 | H12 | 170.2° | 149.8° |
| C12 | C2 | C3 | H3 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O2 | 177.9° | 179.9° |
| C3 | C4 | C5 | C11 | 2.1° | 0.0° |
| C4 | C5 | O2 | C11 | 175.9° | 179.9° |
| C4 | C5 | O2 | C6 | 56.5° | 5.4° |
| C4 | C5 | C11 | C12 | 2.2° | 0.0° |
| C4 | C5 | C11 | H11 | 177.8° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C5 | O2 | C6 | C7 | 146.5° | 155.4° |
| C5 | O2 | C6 | C10 | 19.3° | 85.1° |
| O2 | C5 | C11 | C12 | 178.2° | 179.9° |
| O2 | C5 | C4 | H4 | 2.1° | 0.1° |
| C5 | O2 | C6 | H6 | 100.2° | 35.1° |
| O2 | C5 | C11 | H11 | 1.8° | 0.1° |
| C11 | C5 | O2 | C6 | 127.6° | 174.7° |
| C5 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C5 | C4 | H4 | 177.9° | 180.0° |
| C5 | C11 | C12 | H121 | 178.9° | 180.0° |
| O2 | C6 | C7 | C10 | 128.7° | 119.9° |
| O2 | C6 | C7 | H6 | 113.6° | 120.2° |
| O2 | C6 | C10 | H6 | 119.8° | 120.2° |
| O2 | C6 | C7 | C8 | 159.7° | 176.9° |
| O2 | C6 | C10 | C9 | 151.1° | 176.9° |
| O2 | C6 | C7 | H72 | 79.3° | 63.3° |
| O2 | C6 | C7 | H73 | 38.7° | 57.0° |
| O2 | C6 | C10 | H103 | 30.5° | 56.9° |
| O2 | C6 | C10 | H102 | 88.3° | 63.3° |
| C7 | C6 | C10 | H6 | 117.6° | 119.9° |
| C6 | C7 | C8 | H72 | 121.0° | 119.8° |
| C6 | C7 | C8 | H73 | 121.0° | 119.9° |
| C6 | C7 | C8 | O3 | 14.0° | 57.6° |
| C7 | C6 | C10 | C9 | 28.5° | 57.0° |
| C6 | C7 | H72 | H73 | 116.8° | 120.2° |
| C7 | C6 | C10 | H103 | 92.1° | 62.9° |
| C7 | C6 | C10 | H102 | 149.2° | 176.9° |
| C6 | C7 | C8 | H82 | 134.0° | 62.3° |
| C6 | C7 | C8 | H83 | 106.0° | 177.6° |
| C10 | C6 | C7 | C8 | 31.0° | 57.0° |
| C6 | C10 | C9 | O3 | 18.0° | 57.6° |
| C6 | C10 | C9 | H103 | 120.7° | 119.9° |
| C6 | C10 | C9 | H102 | 120.6° | 119.8° |
| C10 | C6 | C7 | H72 | 152.0° | 176.9° |
| C10 | C6 | C7 | H73 | 90.0° | 62.9° |
| C6 | C10 | C9 | H92 | 138.4° | 177.6° |
| C6 | C10 | C9 | H93 | 102.3° | 62.4° |
| C6 | C10 | H103 | H102 | 118.1° | 120.1° |
| C7 | C8 | O3 | H82 | 120.0° | 120.0° |
| C7 | C8 | O3 | H83 | 120.0° | 120.0° |
| C7 | C8 | O3 | C9 | 64.6° | 61.2° |
| C8 | C7 | C6 | H6 | 86.6° | 62.9° |
| C8 | C7 | H72 | H73 | 116.9° | 120.2° |
| C7 | C8 | H82 | H83 | 120.0° | 120.1° |
| C8 | O3 | C9 | C10 | 68.1° | 61.2° |
| O3 | C8 | C7 | H72 | 107.0° | 177.5° |
| O3 | C8 | C7 | H73 | 135.0° | 62.3° |
| C8 | O3 | C9 | H92 | 171.6° | 178.9° |
| C8 | O3 | C9 | H93 | 52.3° | 58.8° |
| O3 | C8 | H82 | H83 | 120.0° | 120.0° |
| O3 | C9 | C10 | H92 | 120.3° | 120.0° |
| O3 | C9 | C10 | H93 | 120.3° | 120.0° |
| O3 | C9 | H92 | H93 | 119.0° | 120.1° |
| O3 | C9 | C10 | H103 | 138.7° | 62.3° |
| O3 | C9 | C10 | H102 | 102.6° | 177.4° |
| C9 | O3 | C8 | H82 | 175.4° | 58.8° |
| C9 | O3 | C8 | H83 | 55.4° | 178.8° |
| C9 | C10 | C6 | H6 | 89.1° | 62.9° |
| C10 | C9 | H92 | H93 | 119.0° | 120.0° |
| C9 | C10 | H103 | H102 | 118.0° | 120.2° |
| H4 | C4 | C3 | H3 | 0.8° | 0.0° |
| H6 | C6 | C7 | H72 | 34.4° | 56.9° |
| H6 | C6 | C7 | H73 | 152.3° | 177.2° |
| H6 | C6 | C10 | H103 | 150.3° | 177.2° |
| H6 | C6 | C10 | H102 | 31.5° | 57.0° |
| H72 | C7 | C8 | H82 | 13.0° | 57.5° |
| H72 | C7 | C8 | H83 | 133.0° | 62.5° |
| H73 | C7 | C8 | H82 | 105.0° | 177.8° |
| H73 | C7 | C8 | H83 | 15.0° | 57.7° |
| H92 | C9 | C10 | H103 | 101.0° | 57.7° |
| H92 | C9 | C10 | H102 | 17.7° | 62.6° |
| H93 | C9 | C10 | H103 | 18.4° | 177.7° |
| H93 | C9 | C10 | H102 | 137.1° | 57.5° |
| H11 | C11 | C12 | H121 | 1.1° | 0.0° |
| HO1 | O1 | C1 | H13 | 59.3° | 60.1° |
| HO1 | O1 | C1 | H12 | 59.3° | 60.0° |
