A1IT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C3 | C9 | sing | 1.51Å | 1.51Å | |
| C7 | O1 | doub | 1.21Å | 1.21Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | O2 | doub | 1.21Å | 1.26Å | |
| N1 | C11 | sing | 1.47Å | 1.44Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C13 | sing | 1.40Å | 1.46Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| N2 | C14 | sing | 1.40Å | 1.45Å | |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.6° | 119.3° |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C1 | C2 | C7 | 129.2° | 130.0° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C2 | C3 | C4 | 119.4° | 119.9° |
| C3 | C2 | C7 | 109.1° | 110.7° |
| C2 | C3 | C9 | 110.6° | 109.6° |
| C3 | C4 | C5 | 119.6° | 120.3° |
| C4 | C3 | C9 | 129.9° | 130.5° |
| C3 | C4 | H2 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C5 | C4 | H2 | 120.2° | 119.8° |
| C4 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | C1 | 120.3° | 120.2° |
| C6 | C5 | H3 | 119.8° | 119.8° |
| C5 | C6 | H4 | 119.8° | 119.9° |
| C1 | C6 | H4 | 119.9° | 119.9° |
| C6 | C1 | H1 | 120.8° | 119.9° |
| C2 | C7 | C8 | 108.2° | 108.1° |
| C2 | C7 | O1 | 125.3° | 126.0° |
| C7 | C8 | C9 | 103.6° | 105.3° |
| C8 | C7 | O1 | 126.4° | 125.9° |
| C7 | C8 | H5 | 110.9° | 110.3° |
| C7 | C8 | H6 | 110.9° | 110.3° |
| C8 | C9 | C3 | 103.9° | 106.3° |
| C8 | C9 | C10 | 112.7° | 110.1° |
| C9 | C8 | H5 | 110.9° | 110.3° |
| C9 | C8 | H6 | 110.9° | 110.2° |
| C8 | C9 | H7 | 109.2° | 110.1° |
| C3 | C9 | C10 | 111.9° | 110.3° |
| C3 | C9 | H7 | 109.8° | 109.9° |
| C9 | C10 | N1 | 114.0° | 120.0° |
| C9 | C10 | O2 | 127.6° | 120.0° |
| C10 | C9 | H7 | 109.3° | 110.1° |
| N1 | C10 | O2 | 118.3° | 120.1° |
| C10 | N1 | C11 | 118.2° | 120.0° |
| C10 | N1 | H8 | 120.9° | 120.0° |
| N1 | C11 | C12 | 105.6° | 109.5° |
| C11 | N1 | H8 | 120.9° | 120.0° |
| N1 | C11 | H9 | 110.4° | 109.4° |
| N1 | C11 | H10 | 110.4° | 109.5° |
| C11 | C12 | N2 | 115.1° | 120.0° |
| C11 | C12 | O3 | 120.4° | 120.0° |
| C12 | C11 | H9 | 110.4° | 109.4° |
| C12 | C11 | H10 | 110.4° | 109.5° |
| C12 | N2 | C13 | 114.2° | 120.0° |
| N2 | C12 | O3 | 124.0° | 120.0° |
| C12 | N2 | C14 | 126.4° | 120.0° |
| C13 | N2 | C14 | 119.3° | 120.0° |
| N2 | C13 | C15 | 118.9° | 120.0° |
| N2 | C13 | C19 | 119.4° | 120.1° |
| N2 | C14 | C20 | 119.6° | 120.1° |
| N2 | C14 | C24 | 120.9° | 120.1° |
| C13 | C15 | C16 | 118.3° | 119.9° |
| C15 | C13 | C19 | 121.7° | 119.8° |
| C13 | C15 | H11 | 120.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | H11 | 120.8° | 120.0° |
| C15 | C16 | H12 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.8° | 120.1° |
| C16 | C17 | H13 | 119.6° | 119.9° |
| C17 | C16 | H12 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.1° |
| C18 | C17 | H13 | 119.6° | 119.9° |
| C17 | C18 | H14 | 120.4° | 119.9° |
| C18 | C19 | C13 | 119.8° | 120.0° |
| C19 | C18 | H14 | 120.4° | 120.0° |
| C18 | C19 | H15 | 120.1° | 120.0° |
| C13 | C19 | H15 | 120.1° | 120.0° |
| C14 | C20 | C21 | 119.7° | 120.0° |
| C20 | C14 | C24 | 119.4° | 119.8° |
| C14 | C20 | H16 | 120.2° | 120.0° |
| C20 | C21 | C22 | 120.8° | 120.0° |
| C21 | C20 | H16 | 120.2° | 120.0° |
| C20 | C21 | H17 | 119.6° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C22 | C21 | H17 | 119.6° | 119.9° |
| C21 | C22 | H18 | 120.2° | 119.9° |
| C22 | C23 | C24 | 120.8° | 120.1° |
| C23 | C22 | H18 | 120.1° | 120.0° |
| C22 | C23 | H19 | 119.6° | 119.9° |
| C23 | C24 | C14 | 119.6° | 119.9° |
| C23 | C24 | H20 | 120.2° | 120.0° |
| C24 | C23 | H19 | 119.6° | 120.0° |
| C14 | C24 | H20 | 120.2° | 120.0° |
| H5 | C8 | H6 | 109.5° | 110.3° |
| H9 | C11 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.8° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 4.0° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C7 | C8 | 168.4° | 179.8° |
| C1 | C2 | C3 | C9 | 177.6° | 180.0° |
| C1 | C2 | C7 | O1 | 13.4° | 0.2° |
| C2 | C1 | C6 | H4 | 176.0° | 180.0° |
| C2 | C3 | C4 | C9 | 176.7° | 179.3° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 1.1° | 0.2° |
| C3 | C2 | C7 | C8 | 11.4° | 0.4° |
| C2 | C3 | C9 | C8 | 14.7° | 0.0° |
| C3 | C2 | C7 | O1 | 166.8° | 180.0° |
| C2 | C3 | C9 | C10 | 107.1° | 119.3° |
| C2 | C3 | C4 | H2 | 179.0° | 179.8° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| C2 | C3 | C9 | H7 | 131.4° | 119.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 3.9° | 0.2° |
| C4 | C3 | C2 | C7 | 179.8° | 179.7° |
| C4 | C3 | C9 | C8 | 168.3° | 179.3° |
| C4 | C3 | C9 | C10 | 69.9° | 61.3° |
| C3 | C4 | C5 | H3 | 176.1° | 179.7° |
| C4 | C3 | C9 | H7 | 51.7° | 60.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 5.4° | 0.1° |
| C5 | C4 | C3 | C9 | 175.7° | 179.9° |
| C4 | C5 | C6 | H4 | 174.6° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 176.1° | 179.9° |
| C5 | C6 | C1 | H1 | 176.1° | 179.7° |
| C6 | C1 | C2 | C7 | 178.6° | 180.0° |
| C1 | C6 | C5 | H3 | 174.6° | 180.0° |
| C2 | C7 | C8 | O1 | 178.2° | 179.6° |
| C2 | C7 | C8 | C9 | 19.8° | 0.4° |
| C7 | C2 | C3 | C9 | 2.5° | 0.2° |
| C2 | C7 | C8 | H5 | 99.3° | 118.7° |
| C2 | C7 | C8 | H6 | 138.8° | 119.3° |
| C7 | C2 | C1 | H1 | 1.3° | 0.2° |
| C7 | C8 | C9 | H5 | 119.1° | 119.0° |
| C7 | C8 | C9 | H6 | 119.0° | 118.9° |
| C7 | C8 | C9 | C3 | 20.4° | 0.2° |
| C7 | C8 | C9 | C10 | 100.9° | 119.2° |
| C7 | C8 | H5 | H6 | 122.7° | 122.1° |
| C7 | C8 | C9 | H7 | 137.5° | 119.3° |
| C8 | C9 | C3 | C10 | 121.8° | 119.3° |
| C8 | C9 | C3 | H7 | 116.7° | 119.1° |
| C9 | C8 | C7 | O1 | 158.4° | 180.0° |
| C8 | C9 | C10 | H7 | 121.6° | 121.6° |
| C8 | C9 | C10 | N1 | 119.5° | 61.4° |
| C8 | C9 | C10 | O2 | 63.5° | 118.6° |
| C9 | C8 | H5 | H6 | 122.7° | 122.0° |
| C3 | C9 | C10 | H7 | 121.8° | 121.4° |
| C3 | C9 | C10 | N1 | 123.8° | 178.4° |
| C3 | C9 | C10 | O2 | 53.1° | 1.6° |
| C9 | C3 | C4 | H2 | 4.3° | 0.4° |
| C3 | C9 | C8 | H5 | 98.7° | 118.8° |
| C3 | C9 | C8 | H6 | 139.5° | 119.2° |
| O1 | C7 | C8 | H5 | 82.5° | 61.0° |
| O1 | C7 | C8 | H6 | 39.4° | 61.1° |
| C9 | C10 | N1 | O2 | 177.3° | 180.0° |
| C9 | C10 | N1 | C11 | 177.9° | 179.9° |
| C9 | C10 | N1 | H8 | 2.1° | 0.3° |
| C10 | C9 | C8 | H5 | 140.0° | 121.8° |
| C10 | C9 | C8 | H6 | 18.1° | 0.2° |
| C10 | N1 | C11 | H8 | 180.0° | 179.7° |
| C10 | N1 | C11 | C12 | 168.5° | 179.8° |
| N1 | C10 | C9 | H7 | 2.0° | 60.1° |
| C10 | N1 | C11 | H9 | 72.1° | 60.3° |
| C10 | N1 | C11 | H10 | 49.1° | 59.7° |
| O2 | C10 | N1 | C11 | 4.8° | 0.0° |
| O2 | C10 | N1 | H8 | 175.2° | 179.7° |
| O2 | C10 | C9 | H7 | 174.9° | 119.9° |
| N1 | C11 | C12 | H9 | 119.4° | 119.9° |
| N1 | C11 | C12 | H10 | 119.4° | 120.0° |
| N1 | C11 | C12 | N2 | 176.6° | 178.7° |
| N1 | C11 | C12 | O3 | 3.8° | 1.2° |
| N1 | C11 | H9 | H10 | 121.8° | 120.0° |
| C11 | C12 | N2 | O3 | 172.4° | 179.9° |
| C11 | C12 | N2 | C13 | 175.7° | 175.7° |
| C11 | C12 | N2 | C14 | 6.5° | 4.2° |
| C12 | C11 | N1 | H8 | 11.5° | 0.1° |
| C12 | C11 | H9 | H10 | 121.8° | 120.1° |
| C12 | N2 | C13 | C14 | 178.0° | 180.0° |
| C12 | N2 | C13 | C15 | 77.2° | 113.0° |
| C12 | N2 | C13 | C19 | 99.9° | 67.2° |
| C12 | N2 | C14 | C20 | 111.8° | 66.9° |
| C12 | N2 | C14 | C24 | 70.4° | 113.2° |
| N2 | C12 | C11 | H9 | 57.1° | 61.3° |
| N2 | C12 | C11 | H10 | 64.1° | 58.7° |
| C13 | N2 | C12 | O3 | 11.9° | 4.3° |
| N2 | C13 | C15 | C19 | 177.0° | 179.7° |
| N2 | C13 | C15 | C16 | 178.8° | 179.7° |
| N2 | C13 | C19 | C18 | 178.1° | 179.7° |
| C13 | N2 | C14 | C20 | 70.5° | 113.1° |
| C13 | N2 | C14 | C24 | 107.3° | 66.8° |
| N2 | C13 | C15 | H11 | 1.2° | 0.3° |
| N2 | C13 | C19 | H15 | 1.9° | 0.3° |
| O3 | C12 | N2 | C14 | 165.9° | 175.7° |
| O3 | C12 | C11 | H9 | 115.6° | 118.7° |
| O3 | C12 | C11 | H10 | 123.2° | 121.2° |
| C14 | N2 | C13 | C15 | 104.9° | 67.0° |
| C14 | N2 | C13 | C19 | 78.1° | 112.7° |
| N2 | C14 | C20 | C24 | 177.9° | 179.9° |
| N2 | C14 | C20 | C21 | 179.6° | 180.0° |
| N2 | C14 | C24 | C23 | 179.9° | 179.5° |
| N2 | C14 | C20 | H16 | 0.4° | 0.2° |
| N2 | C14 | C24 | H20 | 0.1° | 0.1° |
| C13 | C15 | C16 | H11 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 2.4° | 0.1° |
| C15 | C13 | C19 | C18 | 1.2° | 0.0° |
| C13 | C15 | C16 | H12 | 177.6° | 180.0° |
| C15 | C13 | C19 | H15 | 178.8° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 2.5° | 0.1° |
| C16 | C15 | C13 | C19 | 1.8° | 0.0° |
| C15 | C16 | C17 | H13 | 177.5° | 180.0° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.8° | 0.1° |
| C17 | C16 | C15 | H11 | 177.6° | 179.9° |
| C16 | C17 | C18 | H14 | 178.2° | 180.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C13 | 1.1° | 0.0° |
| C18 | C17 | C16 | H12 | 177.5° | 180.0° |
| C17 | C18 | C19 | H15 | 178.9° | 180.0° |
| C18 | C19 | C13 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 178.2° | 180.0° |
| C19 | C13 | C15 | H11 | 178.2° | 180.0° |
| C13 | C19 | C18 | H14 | 178.8° | 180.0° |
| C14 | C20 | C21 | H16 | 180.0° | 179.7° |
| C14 | C20 | C21 | C22 | 1.7° | 0.2° |
| C20 | C14 | C24 | C23 | 2.3° | 0.6° |
| C14 | C20 | C21 | H17 | 178.3° | 179.7° |
| C20 | C14 | C24 | H20 | 177.7° | 180.0° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C21 | C20 | C14 | C24 | 2.6° | 0.0° |
| C20 | C21 | C22 | H18 | 179.5° | 180.0° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.6° |
| C22 | C21 | C20 | H16 | 178.3° | 179.9° |
| C21 | C22 | C23 | H19 | 179.8° | 180.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.4° |
| C22 | C23 | C24 | C14 | 1.1° | 0.8° |
| C23 | C22 | C21 | H17 | 179.5° | 180.0° |
| C22 | C23 | C24 | H20 | 178.9° | 179.7° |
| C23 | C24 | C14 | H20 | 180.0° | 179.4° |
| C24 | C23 | C22 | H18 | 179.8° | 179.5° |
| C24 | C14 | C20 | H16 | 177.4° | 179.7° |
| C14 | C24 | C23 | H19 | 178.9° | 179.7° |
| H8 | N1 | C11 | H9 | 107.9° | 120.0° |
| H8 | N1 | C11 | H10 | 130.9° | 120.0° |
| H2 | C4 | C5 | H3 | 3.9° | 0.0° |
| H3 | C5 | C6 | H4 | 5.4° | 0.1° |
| H4 | C6 | C1 | H1 | 3.9° | 0.2° |
| H5 | C8 | C9 | H7 | 18.4° | 0.2° |
| H6 | C8 | C9 | H7 | 103.5° | 121.8° |
| H11 | C15 | C16 | H12 | 2.4° | 0.0° |
| H13 | C17 | C16 | H12 | 2.5° | 0.1° |
| H13 | C17 | C18 | H14 | 1.8° | 0.0° |
| H16 | C20 | C21 | H17 | 1.7° | 0.0° |
| H17 | C21 | C22 | H18 | 0.5° | 0.1° |
| H18 | C22 | C23 | H19 | 0.2° | 0.0° |
| H20 | C24 | C23 | H19 | 1.1° | 0.3° |
| H14 | C18 | C19 | H15 | 1.1° | 0.0° |
