X4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | N22 | sing | 1.42Å | 1.39Å | |
| N22 | C21 | sing | 1.35Å | 1.43Å | |
| O24 | C21 | doub | 1.21Å | 1.20Å | |
| C21 | C08 | sing | 1.51Å | 1.52Å | |
| C11 | N12 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| N12 | C13 | sing | 1.40Å | 1.45Å | |
| C10 | O20 | doub | 1.21Å | 1.19Å | |
| C10 | N09 | sing | 1.35Å | 1.43Å | |
| N09 | C08 | sing | 1.47Å | 1.45Å | |
| C08 | C05 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.36Å | |
| C07 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | BR01 | sing | 1.89Å | 1.93Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| O23 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | N22 | C21 | 117.7° | 120.0° |
| O23 | N22 | H14 | 121.2° | 120.0° |
| N22 | O23 | H15 | 109.5° | 114.0° |
| N22 | C21 | O24 | 120.8° | 120.1° |
| N22 | C21 | C08 | 118.6° | 120.0° |
| C21 | N22 | H14 | 121.1° | 120.0° |
| O24 | C21 | C08 | 120.6° | 120.0° |
| C21 | C08 | N09 | 110.8° | 109.5° |
| C21 | C08 | C05 | 111.7° | 109.5° |
| C21 | C08 | H7 | 107.0° | 109.5° |
| N12 | C11 | C10 | 111.8° | 109.5° |
| C11 | N12 | C13 | 120.0° | 120.0° |
| C11 | N12 | H1 | 106.8° | 120.0° |
| N12 | C11 | H8 | 108.9° | 109.4° |
| N12 | C11 | H9 | 108.9° | 109.5° |
| C11 | C10 | O20 | 122.9° | 120.0° |
| C11 | C10 | N09 | 117.5° | 120.0° |
| C10 | C11 | H8 | 108.9° | 109.5° |
| C10 | C11 | H9 | 108.9° | 109.5° |
| N12 | C13 | C14 | 120.0° | 120.0° |
| N12 | C13 | C19 | 119.6° | 120.1° |
| C13 | N12 | H1 | 106.8° | 119.9° |
| O20 | C10 | N09 | 119.7° | 120.0° |
| C10 | N09 | C08 | 119.7° | 120.0° |
| C10 | N09 | H13 | 120.1° | 120.0° |
| N09 | C08 | C05 | 112.2° | 109.4° |
| N09 | C08 | H7 | 107.8° | 109.4° |
| C08 | N09 | H13 | 120.2° | 120.0° |
| C08 | C05 | C04 | 119.2° | 120.0° |
| C08 | C05 | C06 | 119.3° | 120.0° |
| C05 | C08 | H7 | 107.1° | 109.5° |
| C14 | C13 | C19 | 120.5° | 119.9° |
| C13 | C14 | C15 | 119.6° | 119.9° |
| C13 | C14 | H10 | 120.2° | 120.1° |
| C13 | C19 | C18 | 119.9° | 120.0° |
| C13 | C19 | H12 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.1° |
| C14 | C15 | H2 | 120.2° | 120.0° |
| C15 | C14 | H10 | 120.2° | 120.0° |
| C04 | C05 | C06 | 121.5° | 120.0° |
| C05 | C04 | C03 | 118.7° | 120.0° |
| C05 | C04 | H4 | 120.7° | 120.0° |
| C05 | C06 | C07 | 119.6° | 120.0° |
| C05 | C06 | H5 | 120.2° | 120.0° |
| C04 | C03 | C02 | 119.7° | 120.0° |
| C04 | C03 | H3 | 120.2° | 120.0° |
| C03 | C04 | H4 | 120.6° | 120.0° |
| C19 | C18 | C16 | 119.8° | 120.0° |
| C19 | C18 | H11 | 120.1° | 120.0° |
| C18 | C19 | H12 | 120.0° | 120.0° |
| C15 | C16 | C18 | 120.5° | 120.1° |
| C15 | C16 | F17 | 119.8° | 120.0° |
| C16 | C15 | H2 | 120.2° | 120.0° |
| C06 | C07 | C02 | 118.6° | 120.0° |
| C07 | C06 | H5 | 120.2° | 120.0° |
| C06 | C07 | H6 | 120.7° | 120.0° |
| C03 | C02 | C07 | 122.0° | 120.0° |
| C03 | C02 | BR01 | 117.5° | 120.0° |
| C02 | C03 | H3 | 120.2° | 120.0° |
| C18 | C16 | F17 | 119.6° | 119.9° |
| C16 | C18 | H11 | 120.1° | 120.0° |
| C07 | C02 | BR01 | 120.5° | 120.0° |
| C02 | C07 | H6 | 120.7° | 120.0° |
| H8 | C11 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | N22 | C21 | H14 | 180.0° | 180.0° |
| O23 | N22 | C21 | O24 | 0.9° | 0.0° |
| O23 | N22 | C21 | C08 | 179.7° | 180.0° |
| N22 | C21 | O24 | C08 | 179.4° | 179.9° |
| N22 | C21 | C08 | N09 | 127.6° | 180.0° |
| N22 | C21 | C08 | C05 | 106.5° | 60.1° |
| N22 | C21 | C08 | H7 | 10.3° | 60.0° |
| C21 | N22 | O23 | H15 | 0.4° | 180.0° |
| O24 | C21 | C08 | N09 | 51.8° | 0.0° |
| O24 | C21 | C08 | C05 | 74.0° | 120.0° |
| O24 | C21 | C08 | H7 | 169.1° | 120.0° |
| O24 | C21 | N22 | H14 | 179.1° | 179.9° |
| C21 | C08 | N09 | C10 | 115.7° | 85.0° |
| C21 | C08 | N09 | C05 | 125.6° | 120.0° |
| C21 | C08 | N09 | H7 | 116.8° | 120.1° |
| C21 | C08 | C05 | H7 | 116.8° | 120.1° |
| C21 | C08 | C05 | C04 | 52.2° | 100.0° |
| C21 | C08 | C05 | C06 | 127.0° | 79.9° |
| C21 | C08 | N09 | H13 | 64.3° | 94.9° |
| C08 | C21 | N22 | H14 | 0.3° | 0.0° |
| N12 | C11 | C10 | H8 | 120.4° | 120.0° |
| N12 | C11 | C10 | H9 | 120.4° | 120.0° |
| C11 | N12 | C13 | H1 | 121.5° | 180.0° |
| N12 | C11 | C10 | O20 | 6.4° | 0.0° |
| N12 | C11 | C10 | N09 | 173.6° | 179.7° |
| C11 | N12 | C13 | C14 | 169.8° | 180.0° |
| C11 | N12 | C13 | C19 | 9.7° | 0.3° |
| N12 | C11 | H8 | H9 | 118.9° | 120.0° |
| C10 | C11 | N12 | C13 | 88.5° | 180.0° |
| C11 | C10 | O20 | N09 | 180.0° | 179.7° |
| C11 | C10 | N09 | C08 | 179.5° | 179.8° |
| C10 | C11 | N12 | H1 | 150.1° | 0.0° |
| C10 | C11 | H8 | H9 | 118.9° | 120.0° |
| C11 | C10 | N09 | H13 | 0.4° | 0.3° |
| N12 | C13 | C14 | C19 | 179.5° | 179.7° |
| N12 | C13 | C14 | C15 | 179.8° | 180.0° |
| N12 | C13 | C19 | C18 | 179.9° | 180.0° |
| C13 | N12 | C11 | H8 | 151.2° | 60.0° |
| C13 | N12 | C11 | H9 | 31.9° | 60.0° |
| N12 | C13 | C14 | H10 | 0.2° | 0.0° |
| N12 | C13 | C19 | H12 | 0.2° | 0.0° |
| O20 | C10 | N09 | C08 | 0.5° | 0.1° |
| O20 | C10 | C11 | H8 | 114.0° | 120.0° |
| O20 | C10 | C11 | H9 | 126.8° | 120.0° |
| O20 | C10 | N09 | H13 | 179.5° | 180.0° |
| C10 | N09 | C08 | H13 | 180.0° | 179.9° |
| C10 | N09 | C08 | C05 | 118.7° | 155.0° |
| C10 | N09 | C08 | H7 | 1.1° | 35.1° |
| N09 | C10 | C11 | H8 | 66.1° | 59.7° |
| N09 | C10 | C11 | H9 | 53.2° | 60.3° |
| N09 | C08 | C05 | H7 | 118.1° | 119.9° |
| N09 | C08 | C05 | C04 | 177.3° | 140.0° |
| N09 | C08 | C05 | C06 | 1.9° | 40.1° |
| C08 | C05 | C04 | C06 | 179.2° | 179.9° |
| C08 | C05 | C04 | C03 | 179.8° | 179.9° |
| C08 | C05 | C06 | C07 | 179.8° | 179.8° |
| C08 | C05 | C04 | H4 | 0.2° | 0.1° |
| C08 | C05 | C06 | H5 | 0.2° | 0.1° |
| C05 | C08 | N09 | H13 | 61.3° | 25.1° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C19 | C18 | 0.7° | 0.3° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | N12 | H1 | 68.8° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.7° |
| C14 | C13 | C19 | H12 | 179.3° | 179.7° |
| C19 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C19 | C18 | H12 | 180.0° | 179.9° |
| C13 | C19 | C18 | C16 | 0.7° | 0.0° |
| C19 | C13 | N12 | H1 | 111.8° | 179.7° |
| C19 | C13 | C14 | H10 | 179.7° | 179.7° |
| C13 | C19 | C18 | H11 | 179.3° | 179.7° |
| C14 | C15 | C16 | H2 | 180.0° | 179.7° |
| C14 | C15 | C16 | C18 | 0.0° | 0.3° |
| C14 | C15 | C16 | F17 | 179.8° | 179.7° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.0° | 0.3° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H3 | 179.8° | 180.0° |
| C04 | C05 | C06 | H5 | 179.0° | 180.0° |
| C04 | C05 | C08 | H7 | 64.6° | 20.1° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C05 | C06 | C07 | H5 | 180.0° | 179.7° |
| C05 | C06 | C07 | C02 | 0.9° | 0.6° |
| C06 | C05 | C04 | H4 | 179.4° | 180.0° |
| C05 | C06 | C07 | H6 | 179.1° | 180.0° |
| C06 | C05 | C08 | H7 | 116.2° | 160.0° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.1° | 0.3° |
| C04 | C03 | C02 | BR01 | 179.8° | 179.9° |
| C19 | C18 | C16 | C15 | 0.3° | 0.3° |
| C19 | C18 | C16 | H11 | 180.0° | 179.7° |
| C19 | C18 | C16 | F17 | 179.8° | 179.7° |
| C15 | C16 | C18 | F17 | 179.8° | 179.9° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C15 | C16 | C18 | H11 | 179.6° | 180.0° |
| C06 | C07 | C02 | C03 | 0.4° | 0.5° |
| C06 | C07 | C02 | H6 | 180.0° | 179.5° |
| C06 | C07 | C02 | BR01 | 179.8° | 179.8° |
| C03 | C02 | C07 | BR01 | 179.7° | 179.7° |
| C02 | C03 | C04 | H4 | 179.8° | 180.0° |
| C03 | C02 | C07 | H6 | 179.6° | 180.0° |
| C18 | C16 | C15 | H2 | 180.0° | 179.9° |
| C16 | C18 | C19 | H12 | 179.3° | 179.9° |
| F17 | C16 | C15 | H2 | 0.2° | 0.0° |
| F17 | C16 | C18 | H11 | 0.2° | 0.0° |
| C07 | C02 | C03 | H3 | 179.9° | 179.7° |
| C02 | C07 | C06 | H5 | 179.1° | 179.7° |
| BR01 | C02 | C03 | H3 | 0.2° | 0.1° |
| BR01 | C02 | C07 | H6 | 0.2° | 0.3° |
| H1 | N12 | C11 | H8 | 29.7° | 120.0° |
| H1 | N12 | C11 | H9 | 89.6° | 120.0° |
| H2 | C15 | C14 | H10 | 0.0° | 0.4° |
| H3 | C03 | C04 | H4 | 0.1° | 0.0° |
| H5 | C06 | C07 | H6 | 0.9° | 0.3° |
| H7 | C08 | N09 | H13 | 178.9° | 145.0° |
| H11 | C18 | C19 | H12 | 0.7° | 0.4° |
| H14 | N22 | O23 | H15 | 179.6° | 0.0° |
