OX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | N8 | doub | 1.29Å | 1.33Å | |
| C7 | H7 | sing | 1.11Å | 1.08Å | |
| N8 | O9 | sing | 1.40Å | 1.45Å | |
| O9 | C10 | sing | 1.37Å | 1.39Å | |
| C10 | C11 | sing | 1.50Å | 1.49Å | |
| C10 | O10 | doub | 1.22Å | 1.21Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C16 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O1 | 119.9° | 120.0° |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.4° |
| O1 | C1 | C2 | 120.3° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 110.3° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.3° |
| C3 | C2 | H2 | 120.2° | 119.6° |
| C2 | C3 | C4 | 120.0° | 119.3° |
| C2 | C3 | H3 | 120.0° | 119.4° |
| C4 | C3 | H3 | 120.0° | 121.3° |
| C3 | C4 | C5 | 120.3° | 121.3° |
| C3 | C4 | C7 | 119.9° | 119.3° |
| C5 | C4 | C7 | 119.8° | 119.4° |
| C4 | C5 | C6 | 120.2° | 119.3° |
| C4 | C5 | H5 | 119.9° | 121.2° |
| C4 | C7 | N8 | 119.3° | 122.3° |
| C4 | C7 | H7 | 120.4° | 116.9° |
| C6 | C5 | H5 | 119.9° | 119.4° |
| C5 | C6 | H6 | 120.0° | 119.6° |
| N8 | C7 | H7 | 120.4° | 120.8° |
| C7 | N8 | O9 | 123.4° | 108.7° |
| N8 | O9 | C10 | 117.2° | 108.6° |
| O9 | C10 | C11 | 121.0° | 109.3° |
| O9 | C10 | O10 | 119.6° | 126.9° |
| C11 | C10 | O10 | 119.4° | 123.8° |
| C10 | C11 | C12 | 109.4° | 109.9° |
| C10 | C11 | C16 | 110.5° | 109.9° |
| C10 | C11 | H11 | 108.7° | 106.8° |
| C12 | C11 | C16 | 109.2° | 111.5° |
| C12 | C11 | H11 | 110.0° | 109.3° |
| C11 | C12 | C13 | 109.1° | 111.7° |
| C11 | C12 | H121 | 109.6° | 110.0° |
| C11 | C12 | H122 | 109.6° | 110.0° |
| C16 | C11 | H11 | 108.9° | 109.3° |
| C11 | C16 | C15 | 109.3° | 111.7° |
| C11 | C16 | H161 | 109.5° | 109.9° |
| C11 | C16 | H162 | 109.6° | 109.9° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.3° |
| C12 | C13 | C14 | 110.5° | 111.6° |
| C12 | C13 | H131 | 109.1° | 109.4° |
| C12 | C13 | H132 | 108.9° | 109.7° |
| H121 | C12 | H122 | 109.3° | 106.2° |
| C14 | C13 | H131 | 109.1° | 109.4° |
| C14 | C13 | H132 | 108.9° | 109.7° |
| C13 | C14 | C15 | 109.3° | 111.6° |
| C13 | C14 | H141 | 109.5° | 109.4° |
| C13 | C14 | H142 | 109.6° | 109.6° |
| H131 | C13 | H132 | 110.3° | 106.9° |
| C15 | C14 | H141 | 109.5° | 109.4° |
| C15 | C14 | H142 | 109.5° | 109.7° |
| C14 | C15 | C16 | 109.5° | 111.7° |
| C14 | C15 | H151 | 109.4° | 109.7° |
| C14 | C15 | H152 | 109.4° | 109.4° |
| H141 | C14 | H142 | 109.4° | 107.0° |
| C16 | C15 | H151 | 109.5° | 109.6° |
| C16 | C15 | H152 | 109.5° | 109.4° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| C15 | C16 | H162 | 109.6° | 109.6° |
| H151 | C15 | H152 | 109.5° | 106.9° |
| H161 | C16 | H162 | 109.3° | 106.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O1 | C2 | 179.9° | 179.9° |
| C6 | C1 | O1 | HO1 | 155.2° | 127.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 180.0° | 180.0° |
| O1 | C1 | C2 | H2 | 0.0° | 0.1° |
| O1 | C1 | C6 | C5 | 180.0° | 180.0° |
| O1 | C1 | C6 | H6 | 0.0° | 0.1° |
| C2 | C1 | O1 | HO1 | 24.9° | 52.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C7 | N8 | 107.5° | 180.0° |
| C3 | C4 | C7 | H7 | 72.5° | 0.1° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C7 | 0.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | N8 | 72.0° | 0.1° |
| C5 | C4 | C7 | H7 | 108.0° | 180.0° |
| C7 | C4 | C5 | C6 | 179.4° | 180.0° |
| C7 | C4 | C5 | H5 | 0.6° | 0.0° |
| C4 | C7 | N8 | H7 | 180.0° | 179.9° |
| C4 | C7 | N8 | O9 | 163.1° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C7 | N8 | O9 | C10 | 42.8° | 180.0° |
| H7 | C7 | N8 | O9 | 17.0° | 0.1° |
| N8 | O9 | C10 | C11 | 125.9° | 180.0° |
| N8 | O9 | C10 | O10 | 53.1° | 0.2° |
| O9 | C10 | C11 | O10 | 179.0° | 179.8° |
| O9 | C10 | C11 | C12 | 127.9° | 88.3° |
| O9 | C10 | C11 | C16 | 7.6° | 148.6° |
| O9 | C10 | C11 | H11 | 111.9° | 30.2° |
| C10 | C11 | C12 | C16 | 121.1° | 122.2° |
| C10 | C11 | C12 | H11 | 119.4° | 116.9° |
| C10 | C11 | C16 | H11 | 119.4° | 116.9° |
| C10 | C11 | C12 | C13 | 179.0° | 176.2° |
| C10 | C11 | C12 | H121 | 59.0° | 62.0° |
| C10 | C11 | C12 | H122 | 60.9° | 54.6° |
| C10 | C11 | C16 | C15 | 179.7° | 176.2° |
| C10 | C11 | C16 | H161 | 60.3° | 54.6° |
| C10 | C11 | C16 | H162 | 59.6° | 62.0° |
| O10 | C10 | C11 | C12 | 53.1° | 91.5° |
| O10 | C10 | C11 | C16 | 173.3° | 31.6° |
| O10 | C10 | C11 | H11 | 67.1° | 150.0° |
| C12 | C11 | C16 | H11 | 120.2° | 121.0° |
| C11 | C12 | C13 | H121 | 120.0° | 122.1° |
| C11 | C12 | C13 | H122 | 120.1° | 121.9° |
| C11 | C12 | H121 | H122 | 120.1° | 118.9° |
| C11 | C12 | C13 | C14 | 60.4° | 54.3° |
| C11 | C12 | C13 | H131 | 59.6° | 66.9° |
| C11 | C12 | C13 | H132 | 180.0° | 176.1° |
| C12 | C11 | C16 | C15 | 59.9° | 54.0° |
| C12 | C11 | C16 | H161 | 60.1° | 67.5° |
| C12 | C11 | C16 | H162 | 180.0° | 175.9° |
| C16 | C11 | C12 | C13 | 60.0° | 54.0° |
| C16 | C11 | C12 | H121 | 179.9° | 175.9° |
| C16 | C11 | C12 | H122 | 60.2° | 67.5° |
| C11 | C16 | C15 | C14 | 59.7° | 54.4° |
| C11 | C16 | C15 | H161 | 120.0° | 121.9° |
| C11 | C16 | C15 | H162 | 120.1° | 122.1° |
| C11 | C16 | C15 | H151 | 179.7° | 176.1° |
| C11 | C16 | C15 | H152 | 60.3° | 66.9° |
| C11 | C16 | H161 | H162 | 120.1° | 118.9° |
| H11 | C11 | C12 | C13 | 59.6° | 66.9° |
| H11 | C11 | C12 | H121 | 60.4° | 54.9° |
| H11 | C11 | C12 | H122 | 179.7° | 171.6° |
| H11 | C11 | C16 | C15 | 60.3° | 66.9° |
| H11 | C11 | C16 | H161 | 179.7° | 171.5° |
| H11 | C11 | C16 | H162 | 59.8° | 54.9° |
| C13 | C12 | H121 | H122 | 120.2° | 117.9° |
| C12 | C13 | C14 | H131 | 120.0° | 121.2° |
| C12 | C13 | C14 | H132 | 119.6° | 121.8° |
| C12 | C13 | H131 | H132 | 119.5° | 118.7° |
| C12 | C13 | C14 | C15 | 60.1° | 54.5° |
| C12 | C13 | C14 | H141 | 59.9° | 66.7° |
| C12 | C13 | C14 | H142 | 179.8° | 176.2° |
| H121 | C12 | C13 | C14 | 179.6° | 176.5° |
| H121 | C12 | C13 | H131 | 60.4° | 55.2° |
| H121 | C12 | C13 | H132 | 60.0° | 61.7° |
| H122 | C12 | C13 | C14 | 59.7° | 67.6° |
| H122 | C12 | C13 | H131 | 179.7° | 171.2° |
| H122 | C12 | C13 | H132 | 59.9° | 54.2° |
| C14 | C13 | H131 | H132 | 119.6° | 118.7° |
| C13 | C14 | C15 | H141 | 120.0° | 121.2° |
| C13 | C14 | C15 | H142 | 120.1° | 121.7° |
| C13 | C14 | H141 | H142 | 120.1° | 118.7° |
| C13 | C14 | C15 | C16 | 59.3° | 54.6° |
| C13 | C14 | C15 | H151 | 179.3° | 176.3° |
| C13 | C14 | C15 | H152 | 60.7° | 66.7° |
| H131 | C13 | C14 | C15 | 59.9° | 66.7° |
| H131 | C13 | C14 | H141 | 179.9° | 172.0° |
| H131 | C13 | C14 | H142 | 60.2° | 55.0° |
| H132 | C13 | C14 | C15 | 179.7° | 176.3° |
| H132 | C13 | C14 | H141 | 59.7° | 55.1° |
| H132 | C13 | C14 | H142 | 60.3° | 62.0° |
| C15 | C14 | H141 | H142 | 120.1° | 118.8° |
| C14 | C15 | C16 | H151 | 120.0° | 121.8° |
| C14 | C15 | C16 | H152 | 120.0° | 121.3° |
| C14 | C15 | H151 | H152 | 119.9° | 118.6° |
| C14 | C15 | C16 | H161 | 60.3° | 67.5° |
| C14 | C15 | C16 | H162 | 179.8° | 176.4° |
| H141 | C14 | C15 | C16 | 60.7° | 66.7° |
| H141 | C14 | C15 | H151 | 59.4° | 55.1° |
| H141 | C14 | C15 | H152 | 179.3° | 172.1° |
| H142 | C14 | C15 | C16 | 179.4° | 176.3° |
| H142 | C14 | C15 | H151 | 60.6° | 62.0° |
| H142 | C14 | C15 | H152 | 59.4° | 55.0° |
| C16 | C15 | H151 | H152 | 120.0° | 118.5° |
| C15 | C16 | H161 | H162 | 120.1° | 118.2° |
| H151 | C15 | C16 | H161 | 59.7° | 54.3° |
| H151 | C15 | C16 | H162 | 60.2° | 61.8° |
| H152 | C15 | C16 | H161 | 179.7° | 171.2° |
| H152 | C15 | C16 | H162 | 59.8° | 55.2° |
