XO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | O8 | sing | 1.34Å | 1.34Å | |
| C7 | C11 | doub | 1.35Å | 1.35Å | |
| O8 | N9 | sing | 1.21Å | 1.22Å | |
| N9 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | sing | 1.42Å | 1.42Å | |
| C10 | O12 | doub | 1.22Å | 1.21Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 108.3° | 109.2° |
| C1 | C2 | N3 | 104.5° | 109.5° |
| C2 | C1 | H11C | 109.8° | 109.5° |
| C2 | C1 | H12C | 109.8° | 109.5° |
| C1 | C2 | H21C | 110.7° | 109.4° |
| C1 | C2 | H22C | 110.7° | 109.4° |
| C1 | C6 | C5 | 110.4° | 109.2° |
| C1 | C6 | C7 | 111.8° | 109.5° |
| C6 | C1 | H11C | 109.8° | 109.6° |
| C6 | C1 | H12C | 109.8° | 109.6° |
| C1 | C6 | H6 | 109.0° | 109.5° |
| C2 | N3 | C4 | 110.0° | 111.2° |
| N3 | C2 | H21C | 110.7° | 109.5° |
| N3 | C2 | H22C | 110.7° | 109.5° |
| C2 | N3 | H3 | 109.4° | 110.9° |
| N3 | C4 | C5 | 108.0° | 109.5° |
| N3 | C4 | C13 | 108.5° | 109.4° |
| C4 | N3 | H3 | 109.3° | 111.0° |
| N3 | C4 | H4 | 112.0° | 109.5° |
| C5 | C4 | C13 | 106.0° | 109.4° |
| C4 | C5 | C6 | 105.9° | 109.3° |
| C5 | C4 | H4 | 110.9° | 109.5° |
| C4 | C5 | H51C | 110.4° | 109.5° |
| C4 | C5 | H52C | 110.4° | 109.5° |
| C4 | C13 | C14 | 111.2° | 109.5° |
| C13 | C4 | H4 | 111.2° | 109.5° |
| C4 | C13 | H131 | 109.0° | 109.5° |
| C4 | C13 | H132 | 109.0° | 109.5° |
| C5 | C6 | C7 | 106.9° | 109.5° |
| C5 | C6 | H6 | 109.1° | 109.6° |
| C6 | C5 | H51C | 110.3° | 109.5° |
| C6 | C5 | H52C | 110.4° | 109.5° |
| C6 | C7 | O8 | 125.4° | 126.3° |
| C6 | C7 | C11 | 125.8° | 126.3° |
| C7 | C6 | H6 | 109.6° | 109.6° |
| O8 | C7 | C11 | 108.8° | 107.4° |
| C7 | O8 | N9 | 111.4° | 112.2° |
| C7 | C11 | C10 | 103.1° | 104.2° |
| C7 | C11 | H11 | 128.4° | 127.9° |
| O8 | N9 | C10 | 110.0° | 110.6° |
| O8 | N9 | H9 | 125.0° | 124.7° |
| N9 | C10 | C11 | 106.6° | 105.6° |
| N9 | C10 | O12 | 127.9° | 127.2° |
| C10 | N9 | H9 | 125.0° | 124.7° |
| C11 | C10 | O12 | 125.5° | 127.1° |
| C10 | C11 | H11 | 128.5° | 127.9° |
| C13 | C14 | C15 | 119.2° | 120.0° |
| C13 | C14 | C19 | 121.0° | 120.0° |
| C14 | C13 | H131 | 109.0° | 109.5° |
| C14 | C13 | H132 | 109.0° | 109.4° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C14 | C19 | C18 | 119.8° | 120.0° |
| C14 | C19 | H19 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11C | 119.8° | 119.9° |
| C2 | C1 | C6 | H12C | 119.8° | 120.0° |
| C1 | C2 | N3 | H21C | 119.2° | 120.0° |
| C1 | C2 | N3 | H22C | 119.2° | 120.0° |
| C1 | C2 | N3 | C4 | 68.5° | 61.8° |
| C2 | C1 | C6 | C5 | 61.8° | 57.7° |
| C2 | C1 | C6 | C7 | 179.4° | 177.6° |
| C2 | C1 | H11C | H12C | 120.5° | 120.1° |
| C1 | C2 | H21C | H22C | 122.3° | 119.9° |
| C2 | C1 | C6 | H6 | 58.1° | 62.3° |
| C1 | C2 | N3 | H3 | 171.4° | 174.2° |
| C6 | C1 | C2 | N3 | 63.1° | 59.2° |
| C1 | C6 | C5 | C4 | 58.8° | 57.7° |
| C1 | C6 | C5 | C7 | 121.8° | 119.9° |
| C1 | C6 | C5 | H6 | 119.8° | 119.9° |
| C1 | C6 | C7 | H6 | 121.0° | 120.1° |
| C1 | C6 | C7 | O8 | 165.4° | 60.0° |
| C1 | C6 | C7 | C11 | 17.3° | 119.7° |
| C6 | C1 | H11C | H12C | 120.6° | 120.2° |
| C6 | C1 | C2 | H21C | 56.1° | 60.9° |
| C6 | C1 | C2 | H22C | 177.7° | 179.2° |
| C1 | C6 | C5 | H51C | 178.2° | 177.6° |
| C1 | C6 | C5 | H52C | 60.7° | 62.3° |
| C2 | N3 | C4 | H3 | 120.1° | 124.0° |
| C2 | N3 | C4 | C5 | 69.0° | 61.8° |
| C2 | N3 | C4 | C13 | 176.5° | 178.3° |
| N3 | C2 | C1 | H11C | 56.8° | 60.8° |
| N3 | C2 | C1 | H12C | 177.1° | 179.2° |
| N3 | C2 | H21C | H22C | 122.3° | 120.1° |
| C2 | N3 | C4 | H4 | 53.4° | 58.2° |
| N3 | C4 | C5 | C13 | 116.1° | 120.0° |
| N3 | C4 | C5 | H4 | 123.1° | 120.1° |
| N3 | C4 | C13 | H4 | 123.6° | 120.0° |
| N3 | C4 | C5 | C6 | 61.1° | 59.2° |
| N3 | C4 | C13 | C14 | 167.5° | 65.1° |
| C4 | N3 | C2 | H21C | 50.7° | 58.2° |
| C4 | N3 | C2 | H22C | 172.3° | 178.2° |
| N3 | C4 | C5 | H51C | 179.5° | 179.1° |
| N3 | C4 | C5 | H52C | 58.3° | 60.7° |
| N3 | C4 | C13 | H131 | 47.3° | 54.9° |
| N3 | C4 | C13 | H132 | 72.2° | 175.0° |
| C5 | C4 | C13 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | H51C | 119.4° | 119.9° |
| C4 | C5 | C6 | H52C | 119.4° | 120.0° |
| C4 | C5 | C6 | C7 | 179.4° | 177.6° |
| C5 | C4 | C13 | C14 | 76.8° | 174.9° |
| C4 | C5 | C6 | H6 | 61.0° | 62.2° |
| C5 | C4 | N3 | H3 | 170.9° | 174.2° |
| C4 | C5 | H51C | H52C | 121.7° | 120.1° |
| C5 | C4 | C13 | H131 | 163.0° | 65.0° |
| C5 | C4 | C13 | H132 | 43.5° | 55.0° |
| C13 | C4 | C5 | C6 | 177.2° | 179.2° |
| C4 | C13 | C14 | H131 | 120.2° | 120.0° |
| C4 | C13 | C14 | H132 | 120.3° | 120.0° |
| C4 | C13 | C14 | C15 | 123.3° | 90.0° |
| C4 | C13 | C14 | C19 | 58.6° | 90.2° |
| C13 | C4 | N3 | H3 | 56.4° | 54.2° |
| C13 | C4 | C5 | H51C | 63.4° | 60.9° |
| C13 | C4 | C5 | H52C | 57.7° | 59.2° |
| C4 | C13 | H131 | H132 | 119.2° | 120.1° |
| C5 | C6 | C7 | H6 | 118.1° | 120.2° |
| C5 | C6 | C7 | O8 | 73.7° | 59.7° |
| C5 | C6 | C7 | C11 | 103.6° | 120.6° |
| C5 | C6 | C1 | H11C | 58.0° | 62.3° |
| C5 | C6 | C1 | H12C | 178.4° | 177.6° |
| C6 | C5 | C4 | H4 | 62.0° | 60.8° |
| C6 | C5 | H51C | H52C | 121.7° | 120.1° |
| C6 | C7 | O8 | C11 | 177.7° | 179.7° |
| C6 | C7 | O8 | N9 | 179.4° | 180.0° |
| C6 | C7 | C11 | C10 | 179.4° | 179.9° |
| C7 | C6 | C1 | H11C | 60.8° | 57.7° |
| C7 | C6 | C1 | H12C | 59.6° | 62.5° |
| C7 | C6 | C5 | H51C | 60.0° | 62.5° |
| C7 | C6 | C5 | H52C | 61.1° | 57.6° |
| C6 | C7 | C11 | H11 | 0.6° | 0.0° |
| C7 | O8 | N9 | C10 | 2.7° | 0.0° |
| O8 | C7 | C11 | C10 | 1.7° | 0.4° |
| O8 | C7 | C6 | H6 | 44.4° | 179.9° |
| O8 | C7 | C11 | H11 | 178.3° | 179.7° |
| C7 | O8 | N9 | H9 | 177.3° | 180.0° |
| C11 | C7 | O8 | N9 | 2.9° | 0.3° |
| C7 | C11 | C10 | N9 | 0.2° | 0.4° |
| C7 | C11 | C10 | H11 | 180.0° | 179.9° |
| C7 | C11 | C10 | O12 | 178.7° | 179.8° |
| C11 | C7 | C6 | H6 | 138.3° | 0.4° |
| O8 | N9 | C10 | H9 | 180.0° | 180.0° |
| O8 | N9 | C10 | C11 | 1.6° | 0.2° |
| O8 | N9 | C10 | O12 | 179.6° | 180.0° |
| N9 | C10 | C11 | O12 | 178.8° | 179.8° |
| N9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C11 | C10 | N9 | H9 | 178.4° | 179.7° |
| O12 | C10 | C11 | H11 | 1.4° | 0.1° |
| O12 | C10 | N9 | H9 | 0.4° | 0.1° |
| C13 | C14 | C15 | C19 | 178.1° | 179.8° |
| C13 | C14 | C15 | C16 | 177.9° | 180.0° |
| C13 | C14 | C19 | C18 | 178.2° | 179.8° |
| C14 | C13 | C4 | H4 | 43.9° | 55.0° |
| C14 | C13 | H131 | H132 | 119.2° | 119.9° |
| C13 | C14 | C15 | H15 | 2.1° | 0.0° |
| C13 | C14 | C19 | H19 | 1.8° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.4° |
| C15 | C14 | C13 | H131 | 116.4° | 30.1° |
| C15 | C14 | C13 | H132 | 3.1° | 150.0° |
| C15 | C14 | C19 | H19 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 178.4° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.2° |
| C14 | C19 | C18 | C17 | 1.0° | 0.3° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C14 | C13 | H131 | 61.6° | 149.8° |
| C19 | C14 | C13 | H132 | 178.9° | 29.8° |
| C19 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C19 | C18 | H18 | 179.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.7° | 0.1° |
| C15 | C16 | C17 | H17 | 177.3° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 2.4° | 0.1° |
| C17 | C16 | C15 | H15 | 178.4° | 180.0° |
| C16 | C17 | C18 | H18 | 177.6° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.0° | 179.8° |
| C18 | C17 | C16 | H16 | 177.3° | 179.9° |
| C19 | C18 | C17 | H17 | 177.6° | 179.8° |
| H11C | C1 | C2 | H21C | 176.0° | 179.2° |
| H11C | C1 | C2 | H22C | 62.5° | 59.3° |
| H11C | C1 | C6 | H6 | 177.9° | 177.8° |
| H12C | C1 | C2 | H21C | 63.7° | 59.1° |
| H12C | C1 | C2 | H22C | 57.9° | 60.8° |
| H12C | C1 | C6 | H6 | 61.7° | 57.7° |
| H21C | C2 | N3 | H3 | 69.3° | 65.8° |
| H22C | C2 | N3 | H3 | 52.2° | 54.2° |
| H6 | C6 | C5 | H51C | 58.4° | 57.7° |
| H6 | C6 | C5 | H52C | 179.5° | 177.8° |
| H3 | N3 | C4 | H4 | 66.7° | 65.8° |
| H4 | C4 | C5 | H51C | 57.4° | 59.1° |
| H4 | C4 | C5 | H52C | 178.6° | 179.2° |
| H4 | C4 | C13 | H131 | 76.4° | 175.0° |
| H4 | C4 | C13 | H132 | 164.2° | 65.0° |
| H15 | C15 | C16 | H16 | 1.6° | 0.0° |
| H19 | C19 | C18 | H18 | 1.0° | 0.2° |
| H16 | C16 | C17 | H17 | 2.7° | 0.0° |
| H17 | C17 | C18 | H18 | 2.4° | 0.1° |
