J4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C17 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| N15 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| N15 | C14 | doub | 1.31Å | 1.34Å | Aromatic |
| O25 | C23 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.49Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.47Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | C18 | sing | 1.47Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.51Å | Aromatic |
| C14 | C16 | sing | 1.47Å | 1.49Å | |
| C14 | N13 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | N20 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.40Å | |
| C9 | N13 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C26 | sing | 1.51Å | 1.51Å | |
| C5 | O6 | sing | 1.43Å | 1.42Å | |
| N3 | C2 | sing | 1.47Å | 1.47Å | |
| O6 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å | |
| N20 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C17 | 108.2° | 109.5° |
| C22 | C21 | H7 | 109.8° | 109.5° |
| C22 | C21 | H8 | 109.8° | 109.4° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C21 | C22 | H10 | 109.5° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.4° |
| C21 | C17 | C18 | 130.7° | 126.5° |
| C21 | C17 | C16 | 129.4° | 126.5° |
| C17 | C21 | H7 | 109.8° | 109.5° |
| C17 | C21 | H8 | 109.8° | 109.4° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | N15 | 134.8° | 133.3° |
| C11 | C10 | C9 | 118.2° | 119.5° |
| C10 | C11 | H3 | 120.1° | 120.0° |
| C11 | C12 | C7 | 121.5° | 120.6° |
| C12 | C11 | H3 | 120.1° | 120.0° |
| C11 | C12 | H4 | 119.2° | 119.7° |
| C10 | N15 | C14 | 104.3° | 109.7° |
| N15 | C10 | C9 | 107.0° | 107.2° |
| N15 | C14 | C16 | 125.9° | 125.1° |
| N15 | C14 | N13 | 116.9° | 109.7° |
| O25 | C23 | C24 | 120.5° | 120.0° |
| O25 | C23 | C18 | 120.5° | 120.0° |
| C10 | C9 | N13 | 107.7° | 106.3° |
| C10 | C9 | C8 | 120.0° | 119.9° |
| C12 | C7 | C8 | 120.5° | 120.3° |
| C12 | C7 | N3 | 122.3° | 119.9° |
| C7 | C12 | H4 | 119.2° | 119.7° |
| C18 | C17 | C16 | 99.8° | 107.0° |
| C17 | C18 | C23 | 122.7° | 126.5° |
| C17 | C18 | C19 | 107.8° | 106.9° |
| C17 | C16 | C14 | 125.8° | 125.8° |
| C17 | C16 | N20 | 115.1° | 108.5° |
| C24 | C23 | C18 | 119.0° | 120.0° |
| C23 | C24 | H12 | 109.5° | 109.5° |
| C23 | C24 | H13 | 109.5° | 109.5° |
| C23 | C24 | H14 | 109.5° | 109.4° |
| C23 | C18 | C19 | 129.6° | 126.6° |
| C18 | C19 | N20 | 107.6° | 108.3° |
| C18 | C19 | C26 | 130.3° | 125.8° |
| C16 | C14 | N13 | 117.1° | 125.2° |
| C14 | C16 | N20 | 119.1° | 125.7° |
| C14 | N13 | C9 | 104.2° | 107.2° |
| C14 | N13 | H23 | 127.9° | 126.4° |
| C16 | N20 | C19 | 109.6° | 109.3° |
| C16 | N20 | H25 | 125.2° | 125.3° |
| C5 | C4 | N3 | 110.9° | 109.3° |
| C4 | C5 | O6 | 110.1° | 109.2° |
| C5 | C4 | H18 | 109.1° | 109.5° |
| C5 | C4 | H19 | 109.1° | 109.5° |
| C4 | C5 | H20 | 109.3° | 109.5° |
| C4 | C5 | H21 | 109.3° | 109.5° |
| C4 | N3 | C7 | 118.7° | 111.0° |
| C4 | N3 | C2 | 125.0° | 110.8° |
| N3 | C4 | H18 | 109.1° | 109.5° |
| N3 | C4 | H19 | 109.1° | 109.5° |
| C8 | C7 | N3 | 117.2° | 119.8° |
| C7 | C8 | C9 | 120.1° | 119.6° |
| C7 | C8 | H22 | 120.0° | 120.2° |
| C7 | N3 | C2 | 116.2° | 111.0° |
| N13 | C9 | C8 | 132.4° | 133.8° |
| C9 | N13 | H23 | 127.9° | 126.4° |
| C9 | C8 | H22 | 119.9° | 120.2° |
| N20 | C19 | C26 | 122.1° | 125.9° |
| C19 | N20 | H25 | 125.2° | 125.4° |
| C19 | C26 | H15 | 109.5° | 109.4° |
| C19 | C26 | H16 | 109.5° | 109.5° |
| C19 | C26 | H17 | 109.4° | 109.5° |
| C5 | O6 | C1 | 108.8° | 113.7° |
| O6 | C5 | H20 | 109.4° | 109.5° |
| O6 | C5 | H21 | 109.3° | 109.5° |
| N3 | C2 | C1 | 111.3° | 109.3° |
| N3 | C2 | H5 | 109.0° | 109.5° |
| N3 | C2 | H6 | 109.0° | 109.5° |
| O6 | C1 | C2 | 109.2° | 109.3° |
| O6 | C1 | H1 | 109.6° | 109.5° |
| O6 | C1 | H2 | 109.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C1 | C2 | H6 | 109.0° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.5° | 109.4° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H14 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H18 | C4 | H19 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C17 | H7 | 119.8° | 120.0° |
| C22 | C21 | C17 | H8 | 119.8° | 120.0° |
| C22 | C21 | C17 | C18 | 77.0° | 89.9° |
| C22 | C21 | C17 | C16 | 101.3° | 89.9° |
| C22 | C21 | H7 | H8 | 120.6° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.1° |
| C21 | C22 | H9 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C21 | C17 | C18 | C16 | 178.7° | 179.9° |
| C21 | C17 | C18 | C23 | 1.4° | 0.1° |
| C21 | C17 | C18 | C19 | 179.2° | 180.0° |
| C21 | C17 | C16 | C14 | 1.9° | 0.1° |
| C21 | C17 | C16 | N20 | 179.4° | 179.8° |
| C17 | C21 | H7 | H8 | 120.6° | 120.0° |
| C17 | C21 | C22 | H9 | 180.0° | 180.0° |
| C17 | C21 | C22 | H10 | 60.0° | 59.9° |
| C17 | C21 | C22 | H11 | 60.0° | 60.0° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C11 | C10 | N15 | C9 | 179.9° | 179.8° |
| C11 | C10 | N15 | C14 | 179.6° | 179.8° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C11 | C10 | C9 | N13 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H4 | 179.8° | 179.9° |
| C12 | C11 | C10 | N15 | 179.8° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C7 | H4 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 0.3° | 0.0° |
| C11 | C12 | C7 | N3 | 179.6° | 180.0° |
| C10 | N15 | C14 | C16 | 179.7° | 179.9° |
| C10 | N15 | C14 | N13 | 0.7° | 0.4° |
| N15 | C10 | C9 | N13 | 0.2° | 0.2° |
| N15 | C10 | C9 | C8 | 180.0° | 179.8° |
| N15 | C10 | C11 | H3 | 0.2° | 0.2° |
| C14 | N15 | C10 | C9 | 0.5° | 0.3° |
| N15 | C14 | C16 | C17 | 13.1° | 0.6° |
| N15 | C14 | C16 | N13 | 179.0° | 179.7° |
| N15 | C14 | C16 | N20 | 168.2° | 179.8° |
| N15 | C14 | N13 | C9 | 0.5° | 0.2° |
| N15 | C14 | N13 | H23 | 179.5° | 180.0° |
| O25 | C23 | C18 | C17 | 18.7° | 87.7° |
| O25 | C23 | C24 | C18 | 179.6° | 180.0° |
| O25 | C23 | C18 | C19 | 160.6° | 92.3° |
| O25 | C23 | C24 | H12 | 0.0° | 175.2° |
| O25 | C23 | C24 | H13 | 120.0° | 55.2° |
| O25 | C23 | C24 | H14 | 120.0° | 64.8° |
| C10 | C9 | N13 | C14 | 0.2° | 0.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | N13 | C8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H3 | 179.9° | 180.0° |
| C10 | C9 | C8 | H22 | 179.9° | 180.0° |
| C10 | C9 | N13 | H23 | 179.9° | 179.8° |
| C12 | C7 | N3 | C4 | 29.6° | 0.0° |
| C12 | C7 | C8 | N3 | 179.9° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C12 | C7 | N3 | C2 | 153.9° | 123.6° |
| C7 | C12 | C11 | H3 | 179.7° | 180.0° |
| C12 | C7 | C8 | H22 | 179.9° | 180.0° |
| C17 | C18 | C23 | C24 | 161.7° | 92.3° |
| C17 | C18 | C23 | C19 | 179.3° | 179.9° |
| C18 | C17 | C16 | C14 | 179.4° | 180.0° |
| C18 | C17 | C16 | N20 | 0.7° | 0.3° |
| C17 | C18 | C19 | N20 | 0.2° | 0.2° |
| C17 | C18 | C19 | C26 | 179.6° | 180.0° |
| C18 | C17 | C21 | H7 | 163.2° | 150.1° |
| C18 | C17 | C21 | H8 | 42.8° | 30.0° |
| C16 | C17 | C18 | C23 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C16 | C14 | N20 | 178.7° | 179.6° |
| C17 | C16 | C14 | N13 | 165.9° | 179.6° |
| C17 | C16 | N20 | C19 | 0.6° | 0.4° |
| C16 | C17 | C21 | H7 | 18.5° | 30.1° |
| C16 | C17 | C21 | H8 | 138.9° | 150.1° |
| C17 | C16 | N20 | H25 | 179.4° | 179.7° |
| C24 | C23 | C18 | C19 | 19.0° | 87.7° |
| C23 | C24 | H12 | H13 | 120.0° | 120.0° |
| C23 | C24 | H12 | H14 | 120.0° | 120.0° |
| C23 | C24 | H13 | H14 | 120.0° | 119.9° |
| C23 | C18 | C19 | N20 | 179.6° | 179.8° |
| C23 | C18 | C19 | C26 | 0.2° | 0.0° |
| C18 | C23 | C24 | H12 | 179.6° | 4.7° |
| C18 | C23 | C24 | H13 | 60.3° | 124.8° |
| C18 | C23 | C24 | H14 | 59.6° | 115.2° |
| C18 | C19 | N20 | C16 | 0.2° | 0.4° |
| C18 | C19 | N20 | C26 | 179.9° | 179.8° |
| C18 | C19 | C26 | H15 | 90.1° | 89.8° |
| C18 | C19 | C26 | H16 | 149.9° | 150.2° |
| C18 | C19 | C26 | H17 | 29.9° | 30.2° |
| C18 | C19 | N20 | H25 | 179.8° | 179.7° |
| C16 | C14 | N13 | C9 | 179.6° | 180.0° |
| C14 | C16 | N20 | C19 | 179.4° | 179.9° |
| C16 | C14 | N13 | H23 | 0.4° | 0.3° |
| C14 | C16 | N20 | H25 | 0.6° | 0.0° |
| N13 | C14 | C16 | N20 | 12.8° | 0.0° |
| C14 | N13 | C9 | H23 | 180.0° | 179.7° |
| C14 | N13 | C9 | C8 | 179.6° | 180.0° |
| C16 | N20 | C19 | H25 | 180.0° | 179.9° |
| C16 | N20 | C19 | C26 | 179.9° | 179.8° |
| C5 | C4 | N3 | H18 | 120.2° | 120.0° |
| C5 | C4 | N3 | H19 | 120.2° | 119.9° |
| C5 | C4 | N3 | C7 | 168.5° | 177.6° |
| C4 | C5 | O6 | H20 | 120.1° | 119.9° |
| C4 | C5 | O6 | H21 | 120.1° | 120.0° |
| C5 | C4 | N3 | C2 | 15.4° | 58.6° |
| C4 | C5 | O6 | C1 | 70.8° | 58.6° |
| C5 | C4 | H18 | H19 | 119.3° | 120.1° |
| C4 | C5 | H20 | H21 | 119.7° | 120.1° |
| C4 | N3 | C7 | C8 | 150.3° | 180.0° |
| C4 | N3 | C7 | C2 | 176.5° | 123.6° |
| N3 | C4 | C5 | O6 | 40.1° | 56.8° |
| C4 | N3 | C2 | C1 | 16.2° | 58.6° |
| C4 | N3 | C2 | H5 | 136.5° | 61.3° |
| C4 | N3 | C2 | H6 | 104.0° | 178.6° |
| N3 | C4 | H18 | H19 | 119.3° | 120.1° |
| N3 | C4 | C5 | H20 | 160.2° | 176.8° |
| N3 | C4 | C5 | H21 | 80.0° | 63.1° |
| C7 | C8 | C9 | N13 | 179.8° | 180.0° |
| C7 | C8 | C9 | H22 | 180.0° | 180.0° |
| C8 | C7 | N3 | C2 | 26.2° | 56.3° |
| C8 | C7 | C12 | H4 | 179.7° | 180.0° |
| N3 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | N3 | C2 | C1 | 167.5° | 177.7° |
| N3 | C7 | C12 | H4 | 0.4° | 0.1° |
| C7 | N3 | C2 | H5 | 47.3° | 62.4° |
| C7 | N3 | C2 | H6 | 72.2° | 57.6° |
| C7 | N3 | C4 | H18 | 48.2° | 57.7° |
| C7 | N3 | C4 | H19 | 71.3° | 62.4° |
| N3 | C7 | C8 | H22 | 0.2° | 0.0° |
| N13 | C9 | C8 | H22 | 0.2° | 0.0° |
| C8 | C9 | N13 | H23 | 0.4° | 0.2° |
| N20 | C19 | C26 | H15 | 90.1° | 90.0° |
| N20 | C19 | C26 | H16 | 30.0° | 30.0° |
| N20 | C19 | C26 | H17 | 149.9° | 150.0° |
| C19 | C26 | H15 | H16 | 120.0° | 120.0° |
| C19 | C26 | H15 | H17 | 120.0° | 120.0° |
| C19 | C26 | H16 | H17 | 120.0° | 120.0° |
| C26 | C19 | N20 | H25 | 0.1° | 0.1° |
| C5 | O6 | C1 | C2 | 71.2° | 58.7° |
| C5 | O6 | C1 | H1 | 168.8° | 61.3° |
| C5 | O6 | C1 | H2 | 48.7° | 178.6° |
| O6 | C5 | C4 | H18 | 160.3° | 176.8° |
| O6 | C5 | C4 | H19 | 80.1° | 63.1° |
| O6 | C5 | H20 | H21 | 119.7° | 120.1° |
| N3 | C2 | C1 | O6 | 41.5° | 56.8° |
| N3 | C2 | C1 | H5 | 120.3° | 119.9° |
| N3 | C2 | C1 | H6 | 120.3° | 120.0° |
| N3 | C2 | C1 | H1 | 161.5° | 63.1° |
| N3 | C2 | C1 | H2 | 78.4° | 176.8° |
| N3 | C2 | H5 | H6 | 119.1° | 120.1° |
| C2 | N3 | C4 | H18 | 135.6° | 178.6° |
| C2 | N3 | C4 | H19 | 104.8° | 61.3° |
| O6 | C1 | C2 | H1 | 119.9° | 119.9° |
| O6 | C1 | C2 | H2 | 120.0° | 120.0° |
| O6 | C1 | H1 | H2 | 120.2° | 120.1° |
| O6 | C1 | C2 | H5 | 161.8° | 63.1° |
| O6 | C1 | C2 | H6 | 78.7° | 176.8° |
| C1 | O6 | C5 | H20 | 169.1° | 178.6° |
| C1 | O6 | C5 | H21 | 49.3° | 61.3° |
| C2 | C1 | H1 | H2 | 120.1° | 120.1° |
| C1 | C2 | H5 | H6 | 119.1° | 120.2° |
| H1 | C1 | C2 | H5 | 78.2° | 177.0° |
| H1 | C1 | C2 | H6 | 41.2° | 56.9° |
| H2 | C1 | C2 | H5 | 41.9° | 56.9° |
| H2 | C1 | C2 | H6 | 161.3° | 63.2° |
| H3 | C11 | C12 | H4 | 0.3° | 0.0° |
| H7 | C21 | C22 | H9 | 60.2° | 60.0° |
| H7 | C21 | C22 | H10 | 59.8° | 180.0° |
| H7 | C21 | C22 | H11 | 179.8° | 60.0° |
| H8 | C21 | C22 | H9 | 60.2° | 60.1° |
| H8 | C21 | C22 | H10 | 179.8° | 60.0° |
| H8 | C21 | C22 | H11 | 59.8° | NaN° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
| H12 | C24 | H13 | H14 | 120.0° | 120.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
| H18 | C4 | C5 | H20 | 79.6° | 63.3° |
| H18 | C4 | C5 | H21 | 40.2° | 56.8° |
| H19 | C4 | C5 | H20 | 40.0° | 56.8° |
| H19 | C4 | C5 | H21 | 159.8° | 176.9° |
