IUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C9 | C12 | sing | 1.51Å | 1.49Å | |
| C10 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C23 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | O24 | doub | 1.21Å | 1.32Å | |
| C23 | O25 | sing | 1.34Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O25 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.2° | 120.5° |
| C1 | C2 | C3 | 123.7° | 120.6° |
| C2 | C1 | H1 | 120.4° | 119.7° |
| C1 | C2 | H2 | 118.1° | 119.7° |
| C1 | C4 | C5 | 119.0° | 119.8° |
| C4 | C1 | H1 | 120.4° | 119.7° |
| C1 | C4 | H4 | 120.5° | 120.1° |
| C2 | C3 | C6 | 116.0° | 119.8° |
| C3 | C2 | H2 | 118.2° | 119.7° |
| C2 | C3 | H3 | 122.0° | 120.0° |
| C3 | C6 | C5 | 122.8° | 119.3° |
| C3 | C6 | N7 | 128.3° | 133.3° |
| C6 | C3 | H3 | 122.0° | 120.1° |
| C4 | C5 | C6 | 119.2° | 119.9° |
| C4 | C5 | C9 | 134.0° | 133.8° |
| C5 | C4 | H4 | 120.5° | 120.1° |
| C6 | C5 | C9 | 106.8° | 106.3° |
| C5 | C6 | N7 | 108.9° | 107.4° |
| C5 | C9 | C8 | 107.3° | 106.9° |
| C5 | C9 | C12 | 123.3° | 126.5° |
| C6 | N7 | C8 | 108.0° | 109.8° |
| C6 | N7 | C11 | 123.2° | 125.1° |
| C8 | N7 | C11 | 128.0° | 125.1° |
| N7 | C8 | C9 | 109.1° | 109.6° |
| N7 | C8 | C10 | 118.5° | 125.2° |
| N7 | C11 | H5 | 109.5° | 109.5° |
| N7 | C11 | H6 | 109.5° | 109.5° |
| N7 | C11 | H7 | 109.5° | 109.5° |
| C9 | C8 | C10 | 132.4° | 125.2° |
| C8 | C9 | C12 | 129.4° | 126.6° |
| C8 | C10 | C18 | 121.0° | 120.1° |
| C8 | C10 | C22 | 119.4° | 120.2° |
| C9 | C12 | C13 | 118.1° | 109.5° |
| C9 | C12 | C17 | 112.7° | 109.5° |
| C9 | C12 | H8 | 106.5° | 109.5° |
| C18 | C10 | C22 | 119.1° | 119.7° |
| C10 | C18 | C19 | 121.6° | 119.9° |
| C10 | C18 | H18 | 119.2° | 120.1° |
| C10 | C22 | C21 | 118.1° | 119.9° |
| C10 | C22 | H22 | 120.9° | 120.1° |
| C13 | C12 | C17 | 106.4° | 109.4° |
| C12 | C13 | C14 | 109.4° | 109.5° |
| C13 | C12 | H8 | 106.1° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C17 | C16 | 114.0° | 109.5° |
| C17 | C12 | H8 | 106.2° | 109.5° |
| C12 | C17 | H16 | 108.3° | 109.4° |
| C12 | C17 | H17 | 108.3° | 109.5° |
| C13 | C14 | C15 | 111.7° | 109.5° |
| C14 | C13 | H9 | 109.5° | 109.5° |
| C14 | C13 | H10 | 109.5° | 109.4° |
| C13 | C14 | H11 | 108.9° | 109.5° |
| C13 | C14 | H12 | 108.9° | 109.5° |
| C14 | C15 | C16 | 109.9° | 109.5° |
| C14 | C15 | C23 | 113.9° | 109.5° |
| C15 | C14 | H11 | 108.9° | 109.5° |
| C15 | C14 | H12 | 108.9° | 109.4° |
| C14 | C15 | H13 | 107.5° | 109.4° |
| C16 | C15 | C23 | 110.6° | 109.5° |
| C15 | C16 | C17 | 114.1° | 109.5° |
| C16 | C15 | H13 | 107.4° | 109.5° |
| C15 | C16 | H14 | 108.3° | 109.4° |
| C15 | C16 | H15 | 108.3° | 109.5° |
| C15 | C23 | O24 | 114.9° | 120.0° |
| C15 | C23 | O25 | 122.2° | 120.0° |
| C23 | C15 | H13 | 107.4° | 109.4° |
| C17 | C16 | H14 | 108.3° | 109.5° |
| C17 | C16 | H15 | 108.3° | 109.5° |
| C16 | C17 | H16 | 108.3° | 109.5° |
| C16 | C17 | H17 | 108.3° | 109.5° |
| C18 | C19 | C20 | 119.4° | 120.2° |
| C19 | C18 | H18 | 119.2° | 120.1° |
| C18 | C19 | H19 | 120.3° | 119.9° |
| C19 | C20 | C21 | 119.5° | 120.3° |
| C20 | C19 | H19 | 120.3° | 119.9° |
| C19 | C20 | H20 | 120.2° | 119.8° |
| C20 | C21 | C22 | 122.1° | 120.1° |
| C21 | C20 | H20 | 120.3° | 119.9° |
| C20 | C21 | H21 | 118.9° | 120.0° |
| C22 | C21 | H21 | 118.9° | 119.9° |
| C21 | C22 | H22 | 120.9° | 120.0° |
| O24 | C23 | O25 | 122.5° | 120.0° |
| C23 | O25 | H23 | 109.5° | 117.0° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 2.0° | 0.0° |
| C2 | C1 | C4 | C5 | 3.0° | 0.0° |
| C1 | C2 | C3 | H3 | 178.0° | 180.0° |
| C2 | C1 | C4 | H4 | 176.9° | 180.0° |
| C4 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 2.9° | 0.0° |
| C1 | C4 | C5 | C9 | 177.1° | 180.0° |
| C4 | C1 | C2 | H2 | 179.5° | 180.0° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 2.1° | 0.0° |
| C2 | C3 | C6 | N7 | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C3 | C6 | C5 | C4 | 0.3° | 0.1° |
| C3 | C6 | C5 | N7 | 179.5° | 180.0° |
| C3 | C6 | C5 | C9 | 179.7° | 180.0° |
| C3 | C6 | N7 | C8 | 179.0° | 180.0° |
| C3 | C6 | N7 | C11 | 8.8° | 0.0° |
| C6 | C3 | C2 | H2 | 177.9° | 180.0° |
| C4 | C5 | C6 | C9 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.2° | 180.0° |
| C4 | C5 | C9 | C8 | 179.8° | 179.9° |
| C4 | C5 | C9 | C12 | 3.2° | 0.0° |
| C5 | C4 | C1 | H1 | 177.0° | 179.7° |
| C5 | C6 | N7 | C8 | 1.5° | 0.0° |
| C5 | C6 | N7 | C11 | 171.8° | 180.0° |
| C6 | C5 | C9 | C8 | 0.2° | 0.0° |
| C6 | C5 | C9 | C12 | 176.8° | 179.9° |
| C5 | C6 | C3 | H3 | 177.9° | 180.0° |
| C6 | C5 | C4 | H4 | 177.1° | 180.0° |
| C9 | C5 | C6 | N7 | 0.8° | 0.0° |
| C5 | C9 | C8 | N7 | 1.1° | 0.0° |
| C5 | C9 | C8 | C12 | 176.8° | 179.9° |
| C5 | C9 | C8 | C10 | 177.6° | 180.0° |
| C5 | C9 | C12 | C13 | 137.9° | 60.0° |
| C5 | C9 | C12 | C17 | 97.3° | 60.0° |
| C9 | C5 | C4 | H4 | 3.0° | 0.0° |
| C5 | C9 | C12 | H8 | 18.7° | 180.0° |
| C6 | N7 | C8 | C11 | 169.7° | 180.0° |
| C6 | N7 | C8 | C9 | 1.7° | 0.0° |
| C6 | N7 | C8 | C10 | 178.7° | 180.0° |
| N7 | C6 | C3 | H3 | 1.5° | 0.0° |
| C6 | N7 | C11 | H5 | 180.0° | 89.9° |
| C6 | N7 | C11 | H6 | 60.0° | 149.9° |
| C6 | N7 | C11 | H7 | 60.0° | 30.0° |
| N7 | C8 | C9 | C10 | 176.4° | 180.0° |
| N7 | C8 | C9 | C12 | 175.6° | 179.9° |
| N7 | C8 | C10 | C18 | 65.2° | 45.0° |
| N7 | C8 | C10 | C22 | 107.1° | 134.8° |
| C8 | N7 | C11 | H5 | 11.8° | 90.0° |
| C8 | N7 | C11 | H6 | 131.8° | 30.1° |
| C8 | N7 | C11 | H7 | 108.2° | 150.0° |
| C11 | N7 | C8 | C9 | 171.3° | 180.0° |
| C11 | N7 | C8 | C10 | 11.7° | 0.0° |
| N7 | C11 | H5 | H6 | 120.0° | 120.1° |
| N7 | C11 | H5 | H7 | 120.0° | 120.0° |
| N7 | C11 | H6 | H7 | 120.0° | 120.0° |
| C9 | C8 | C10 | C18 | 110.9° | 135.0° |
| C9 | C8 | C10 | C22 | 76.8° | 45.2° |
| C8 | C9 | C12 | C13 | 45.8° | 119.9° |
| C8 | C9 | C12 | C17 | 79.0° | 120.1° |
| C8 | C9 | C12 | H8 | 164.9° | 0.1° |
| C10 | C8 | C9 | C12 | 0.8° | 0.1° |
| C8 | C10 | C18 | C22 | 172.3° | 179.8° |
| C8 | C10 | C18 | C19 | 174.2° | 180.0° |
| C8 | C10 | C22 | C21 | 175.9° | 179.7° |
| C8 | C10 | C18 | H18 | 5.8° | 0.0° |
| C8 | C10 | C22 | H22 | 4.1° | 0.1° |
| C9 | C12 | C13 | C17 | 127.8° | 120.0° |
| C9 | C12 | C13 | H8 | 119.3° | 120.0° |
| C9 | C12 | C17 | H8 | 116.3° | 120.0° |
| C9 | C12 | C13 | C14 | 171.3° | 180.0° |
| C9 | C12 | C17 | C16 | 173.3° | 180.0° |
| C9 | C12 | C13 | H9 | 68.7° | 60.0° |
| C9 | C12 | C13 | H10 | 51.3° | 60.0° |
| C9 | C12 | C17 | H16 | 52.7° | 59.9° |
| C9 | C12 | C17 | H17 | 66.0° | 60.0° |
| C10 | C18 | C19 | H18 | 180.0° | 180.0° |
| C10 | C18 | C19 | C20 | 0.6° | 0.0° |
| C18 | C10 | C22 | C21 | 3.4° | 0.5° |
| C10 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C10 | C22 | H22 | 176.5° | 179.7° |
| C22 | C10 | C18 | C19 | 1.8° | 0.2° |
| C10 | C22 | C21 | C20 | 2.8° | 0.6° |
| C10 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C10 | C18 | H18 | 178.1° | 179.8° |
| C10 | C22 | C21 | H21 | 177.3° | 179.7° |
| C13 | C12 | C17 | H8 | 112.8° | 120.0° |
| C12 | C13 | C14 | H9 | 120.0° | 120.0° |
| C12 | C13 | C14 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 63.6° | 60.0° |
| C13 | C12 | C17 | C16 | 55.7° | 60.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | H11 | 176.1° | 180.0° |
| C12 | C13 | C14 | H12 | 56.7° | 60.0° |
| C13 | C12 | C17 | H16 | 176.4° | 180.0° |
| C13 | C12 | C17 | H17 | 64.9° | 60.1° |
| C17 | C12 | C13 | C14 | 60.9° | 60.0° |
| C12 | C17 | C16 | C15 | 51.0° | 60.0° |
| C12 | C17 | C16 | H16 | 120.6° | 120.0° |
| C12 | C17 | C16 | H17 | 120.7° | 120.1° |
| C17 | C12 | C13 | H9 | 59.1° | 60.0° |
| C17 | C12 | C13 | H10 | 179.1° | 180.0° |
| C12 | C17 | C16 | H14 | 171.7° | 180.0° |
| C12 | C17 | C16 | H15 | 69.7° | 60.0° |
| C12 | C17 | H16 | H17 | 117.9° | 120.0° |
| C13 | C14 | C15 | H11 | 120.3° | 120.1° |
| C13 | C14 | C15 | H12 | 120.3° | 120.0° |
| C13 | C14 | C15 | C16 | 54.9° | 60.0° |
| C13 | C14 | C15 | C23 | 69.8° | 60.0° |
| C14 | C13 | C12 | H8 | 51.9° | 60.0° |
| C14 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 119.0° | 120.0° |
| C13 | C14 | C15 | H13 | 171.4° | 180.0° |
| C14 | C15 | C16 | C23 | 126.6° | 120.0° |
| C14 | C15 | C16 | H13 | 116.6° | 120.0° |
| C14 | C15 | C23 | H13 | 118.8° | 119.9° |
| C14 | C15 | C16 | C17 | 48.4° | 60.0° |
| C14 | C15 | C23 | O24 | 39.4° | 0.0° |
| C14 | C15 | C23 | O25 | 147.8° | 180.0° |
| C15 | C14 | C13 | H9 | 56.4° | 60.0° |
| C15 | C14 | C13 | H10 | 176.4° | 180.0° |
| C15 | C14 | H11 | H12 | 119.0° | 119.9° |
| C14 | C15 | C16 | H14 | 169.1° | 180.0° |
| C14 | C15 | C16 | H15 | 72.3° | 60.0° |
| C16 | C15 | C23 | H13 | 116.8° | 120.1° |
| C15 | C16 | C17 | H14 | 120.7° | 120.0° |
| C15 | C16 | C17 | H15 | 120.7° | 120.0° |
| C16 | C15 | C23 | O24 | 163.7° | 120.0° |
| C16 | C15 | C23 | O25 | 23.5° | 60.0° |
| C16 | C15 | C14 | H11 | 175.2° | 180.0° |
| C16 | C15 | C14 | H12 | 65.4° | 60.0° |
| C15 | C16 | H14 | H15 | 117.9° | 120.0° |
| C15 | C16 | C17 | H16 | 171.6° | 180.0° |
| C15 | C16 | C17 | H17 | 69.7° | 60.0° |
| C23 | C15 | C16 | C17 | 78.2° | 60.0° |
| C15 | C23 | O24 | O25 | 172.8° | 180.0° |
| C23 | C15 | C14 | H11 | 50.5° | 60.0° |
| C23 | C15 | C14 | H12 | 169.9° | 180.0° |
| C23 | C15 | C16 | H14 | 42.5° | 60.0° |
| C23 | C15 | C16 | H15 | 161.1° | 180.0° |
| C15 | C23 | O25 | H23 | 172.2° | 180.0° |
| C16 | C17 | C12 | H8 | 57.1° | 60.0° |
| C17 | C16 | C15 | H13 | 165.0° | 180.0° |
| C17 | C16 | H14 | H15 | 117.9° | 120.0° |
| C16 | C17 | H16 | H17 | 117.9° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.3° | 0.0° |
| C18 | C19 | C20 | H20 | 178.7° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.3° |
| C20 | C19 | C18 | H18 | 179.5° | 180.0° |
| C19 | C20 | C21 | H21 | 179.6° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C21 | C20 | C19 | H19 | 178.7° | 180.0° |
| C20 | C21 | C22 | H22 | 177.2° | 179.6° |
| C22 | C21 | C20 | H20 | 179.6° | 179.7° |
| O24 | C23 | C15 | H13 | 79.5° | 120.0° |
| O24 | C23 | O25 | H23 | 0.0° | 0.0° |
| O25 | C23 | C15 | H13 | 93.3° | 60.1° |
| H1 | C1 | C2 | H2 | 0.5° | 0.3° |
| H1 | C1 | C4 | H4 | 3.0° | 0.2° |
| H2 | C2 | C3 | H3 | 2.0° | 0.1° |
| H5 | C11 | H6 | H7 | 120.0° | 119.9° |
| H8 | C12 | C13 | H9 | 172.0° | NaN° |
| H8 | C12 | C13 | H10 | 68.1° | 60.0° |
| H8 | C12 | C17 | H16 | 63.6° | 60.1° |
| H8 | C12 | C17 | H17 | 177.7° | 180.0° |
| H9 | C13 | C14 | H11 | 63.9° | 60.0° |
| H9 | C13 | C14 | H12 | 176.7° | NaN° |
| H10 | C13 | C14 | H11 | 56.1° | 60.0° |
| H10 | C13 | C14 | H12 | 63.3° | 60.0° |
| H11 | C14 | C15 | H13 | 68.3° | 59.9° |
| H12 | C14 | C15 | H13 | 51.1° | 60.0° |
| H13 | C15 | C16 | H14 | 74.3° | 60.0° |
| H13 | C15 | C16 | H15 | 44.3° | 60.0° |
| H14 | C16 | C17 | H16 | 67.7° | 60.0° |
| H14 | C16 | C17 | H17 | 51.0° | 59.9° |
| H15 | C16 | C17 | H16 | 50.9° | 60.0° |
| H15 | C16 | C17 | H17 | 169.6° | 179.9° |
| H18 | C18 | C19 | H19 | 0.5° | 0.0° |
| H19 | C19 | C20 | H20 | 1.3° | 0.1° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| H21 | C21 | C22 | H22 | 2.8° | 0.1° |
