A1IUZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.56Å | |
| C03 | C02 | doub | 1.38Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C07 | sing | 1.40Å | 1.45Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.60Å | |
| C15 | C16 | sing | 1.54Å | 1.59Å | |
| C07 | C08 | sing | 1.48Å | 1.46Å | |
| C07 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C12 | doub | 1.35Å | 1.44Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.52Å | 1.57Å | |
| C12 | C13 | sing | 1.47Å | 1.43Å | Aromatic |
| N09 | C10 | sing | 1.35Å | 1.37Å | Aromatic |
| C13 | C10 | doub | 1.37Å | 1.43Å | Aromatic |
| C13 | C18 | sing | 1.46Å | 1.48Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | 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 | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| N09 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.6° | 120.1° |
| C01 | C02 | C07 | 122.6° | 120.1° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C03 | C02 | C07 | 116.9° | 119.9° |
| C02 | C03 | H4 | 120.0° | 119.9° |
| C03 | C04 | C05 | 122.1° | 120.3° |
| C04 | C03 | H4 | 120.0° | 120.0° |
| C03 | C04 | H5 | 118.9° | 119.8° |
| C02 | C07 | C08 | 121.9° | 120.1° |
| C02 | C07 | C06 | 122.1° | 119.7° |
| C04 | C05 | C06 | 118.8° | 120.1° |
| C05 | C04 | H5 | 118.9° | 119.8° |
| C04 | C05 | H6 | 120.6° | 120.0° |
| C14 | C15 | C16 | 113.6° | 111.5° |
| C15 | C14 | C12 | 115.7° | 108.8° |
| C15 | C14 | H11 | 107.9° | 109.6° |
| C15 | C14 | H12 | 107.9° | 109.7° |
| C14 | C15 | H13 | 108.4° | 109.1° |
| C14 | C15 | H14 | 108.4° | 109.1° |
| C15 | C16 | C17 | 112.1° | 109.9° |
| C16 | C15 | H13 | 108.4° | 109.1° |
| C16 | C15 | H14 | 108.4° | 109.0° |
| C15 | C16 | H15 | 108.8° | 109.4° |
| C15 | C16 | H16 | 108.8° | 109.4° |
| C08 | C07 | C06 | 116.0° | 120.2° |
| C07 | C08 | C12 | 132.1° | 125.6° |
| C07 | C08 | N09 | 118.0° | 125.6° |
| C07 | C06 | C05 | 120.0° | 119.9° |
| C07 | C06 | H7 | 120.0° | 120.1° |
| C06 | C05 | H6 | 120.6° | 119.9° |
| C05 | C06 | H7 | 120.0° | 120.1° |
| C12 | C08 | N09 | 109.9° | 108.8° |
| C08 | C12 | C14 | 132.2° | 129.2° |
| C08 | C12 | C13 | 104.9° | 105.9° |
| C08 | N09 | C10 | 108.7° | 110.4° |
| C08 | N09 | H19 | 125.6° | 124.8° |
| C14 | C12 | C13 | 122.9° | 124.9° |
| C12 | C14 | H11 | 107.9° | 109.6° |
| C12 | C14 | H12 | 107.9° | 109.6° |
| C16 | C17 | C18 | 116.2° | 110.2° |
| C17 | C16 | H15 | 108.8° | 109.4° |
| C17 | C16 | H16 | 108.8° | 109.4° |
| C16 | C17 | H17 | 107.8° | 109.3° |
| C16 | C17 | H18 | 107.8° | 109.3° |
| C12 | C13 | C10 | 107.7° | 106.7° |
| C12 | C13 | C18 | 122.9° | 121.4° |
| N09 | C10 | C13 | 108.7° | 108.1° |
| N09 | C10 | C11 | 119.8° | 125.9° |
| C10 | N09 | H19 | 125.7° | 124.8° |
| C10 | C13 | C18 | 129.4° | 131.8° |
| C13 | C10 | C11 | 131.5° | 125.9° |
| C13 | C18 | O19 | 117.0° | 121.5° |
| C13 | C18 | C17 | 124.7° | 117.0° |
| C10 | C11 | H8 | 109.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| O19 | C18 | C17 | 118.3° | 121.5° |
| C18 | C17 | H17 | 107.8° | 109.3° |
| C18 | C17 | H18 | 107.8° | 109.3° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.6° |
| H13 | C15 | H14 | 109.5° | 109.0° |
| H15 | C16 | H16 | 109.5° | 109.3° |
| H17 | C17 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 179.4° | 179.8° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C01 | C02 | C07 | C08 | 1.3° | 0.0° |
| C01 | C02 | C07 | C06 | 179.6° | 179.8° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.0° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C07 | C08 | 179.3° | 179.7° |
| C03 | C02 | C07 | C06 | 1.0° | 0.5° |
| C03 | C02 | C01 | H1 | 90.3° | 89.7° |
| C03 | C02 | C01 | H2 | 149.7° | 30.2° |
| C03 | C02 | C01 | H3 | 29.7° | 150.3° |
| C02 | C03 | C04 | H5 | 179.9° | 180.0° |
| C04 | C03 | C02 | C07 | 0.6° | 0.2° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C02 | C07 | C08 | C06 | 178.4° | 179.8° |
| C02 | C07 | C06 | C05 | 0.9° | 0.5° |
| C02 | C07 | C08 | C12 | 60.7° | 65.0° |
| C02 | C07 | C08 | N09 | 118.3° | 115.3° |
| C07 | C02 | C01 | H1 | 90.3° | 90.0° |
| C07 | C02 | C01 | H2 | 29.7° | 150.0° |
| C07 | C02 | C01 | H3 | 149.7° | 30.0° |
| C07 | C02 | C03 | H4 | 179.4° | 179.8° |
| C02 | C07 | C06 | H7 | 179.1° | 179.7° |
| C04 | C05 | C06 | C07 | 0.4° | 0.2° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | H4 | 179.8° | 180.0° |
| C04 | C05 | C06 | H7 | 179.6° | 180.0° |
| C14 | C15 | C16 | H13 | 120.6° | 120.6° |
| C14 | C15 | C16 | H14 | 120.6° | 120.5° |
| C15 | C14 | C12 | C08 | 127.9° | 151.2° |
| C15 | C14 | C12 | H11 | 120.9° | 119.8° |
| C15 | C14 | C12 | H12 | 120.9° | 119.9° |
| C14 | C15 | C16 | C17 | 21.7° | 61.6° |
| C15 | C14 | C12 | C13 | 53.5° | 27.6° |
| C15 | C14 | H11 | H12 | 117.2° | 120.5° |
| C14 | C15 | H13 | H14 | 118.1° | 119.0° |
| C14 | C15 | C16 | H15 | 98.6° | 178.3° |
| C14 | C15 | C16 | H16 | 142.1° | 58.5° |
| C16 | C15 | C14 | C12 | 82.8° | 91.1° |
| C15 | C16 | C17 | H15 | 120.4° | 120.1° |
| C15 | C16 | C17 | H16 | 120.4° | 120.1° |
| C15 | C16 | C17 | C18 | 55.8° | 32.8° |
| C16 | C15 | C14 | H11 | 156.3° | 149.1° |
| C16 | C15 | C14 | H12 | 38.1° | 28.7° |
| C16 | C15 | H13 | H14 | 118.1° | 118.9° |
| C15 | C16 | H15 | H16 | 118.9° | 119.8° |
| C15 | C16 | C17 | H17 | 65.2° | 153.0° |
| C15 | C16 | C17 | H18 | 176.8° | 87.3° |
| C08 | C07 | C06 | C05 | 179.3° | 179.7° |
| C07 | C08 | C12 | N09 | 179.0° | 179.8° |
| C07 | C08 | C12 | C14 | 1.9° | 1.9° |
| C07 | C08 | C12 | C13 | 179.3° | 179.1° |
| C07 | C08 | N09 | C10 | 179.3° | 179.8° |
| C08 | C07 | C06 | H7 | 0.7° | 0.1° |
| C07 | C08 | N09 | H19 | 0.6° | 0.4° |
| C07 | C06 | C05 | H7 | 180.0° | 179.8° |
| C06 | C07 | C08 | C12 | 121.0° | 114.8° |
| C06 | C07 | C08 | N09 | 60.1° | 64.9° |
| C07 | C06 | C05 | H6 | 179.6° | 179.8° |
| C06 | C05 | C04 | H5 | 179.9° | 180.0° |
| C08 | C12 | C14 | C13 | 178.6° | 178.8° |
| C12 | C08 | N09 | C10 | 0.2° | 0.0° |
| C08 | C12 | C13 | C10 | 0.3° | 1.1° |
| C08 | C12 | C13 | C18 | 179.6° | 177.9° |
| C08 | C12 | C14 | H11 | 7.0° | 31.4° |
| C08 | C12 | C14 | H12 | 111.2° | 88.9° |
| C12 | C08 | N09 | H19 | 179.8° | 179.9° |
| N09 | C08 | C12 | C14 | 179.1° | 178.3° |
| N09 | C08 | C12 | C13 | 0.3° | 0.7° |
| C08 | N09 | C10 | H19 | 180.0° | 179.9° |
| C08 | N09 | C10 | C13 | 0.0° | 0.7° |
| C08 | N09 | C10 | C11 | 179.8° | 179.5° |
| C14 | C12 | C13 | C10 | 179.2° | 177.9° |
| C14 | C12 | C13 | C18 | 1.5° | 3.1° |
| C12 | C14 | H11 | H12 | 117.2° | 120.3° |
| C12 | C14 | C15 | H13 | 156.5° | 29.5° |
| C12 | C14 | C15 | H14 | 37.8° | 148.4° |
| C16 | C17 | C18 | C13 | 72.4° | 88.0° |
| C16 | C17 | C18 | O19 | 106.6° | 92.0° |
| C16 | C17 | C18 | H17 | 121.0° | 120.2° |
| C16 | C17 | C18 | H18 | 121.0° | 120.1° |
| C17 | C16 | C15 | H13 | 142.4° | 59.0° |
| C17 | C16 | C15 | H14 | 98.9° | 177.9° |
| C17 | C16 | H15 | H16 | 118.8° | 119.7° |
| C16 | C17 | H17 | H18 | 116.9° | 119.7° |
| C12 | C13 | C10 | N09 | 0.2° | 1.1° |
| C12 | C13 | C10 | C18 | 179.2° | 178.8° |
| C12 | C13 | C10 | C11 | 180.0° | 179.1° |
| C12 | C13 | C18 | O19 | 163.4° | 137.7° |
| C12 | C13 | C18 | C17 | 15.6° | 42.3° |
| C13 | C12 | C14 | H11 | 174.4° | 147.4° |
| C13 | C12 | C14 | H12 | 67.4° | 92.3° |
| N09 | C10 | C13 | C11 | 179.8° | 179.8° |
| N09 | C10 | C13 | C18 | 179.4° | 177.7° |
| N09 | C10 | C11 | H8 | 89.9° | 89.8° |
| N09 | C10 | C11 | H9 | 150.1° | 30.2° |
| N09 | C10 | C11 | H10 | 30.1° | 150.2° |
| C10 | C13 | C18 | O19 | 15.7° | 43.6° |
| C10 | C13 | C18 | C17 | 165.3° | 136.4° |
| C13 | C10 | C11 | H8 | 89.8° | 90.0° |
| C13 | C10 | C11 | H9 | 30.1° | 150.0° |
| C13 | C10 | C11 | H10 | 150.1° | 30.0° |
| C13 | C10 | N09 | H19 | 180.0° | 179.4° |
| C18 | C13 | C10 | C11 | 0.8° | 2.1° |
| C13 | C18 | O19 | C17 | 179.0° | 180.0° |
| C13 | C18 | C17 | H17 | 48.6° | 151.9° |
| C13 | C18 | C17 | H18 | 166.7° | 32.2° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | C10 | N09 | H19 | 0.2° | 0.4° |
| O19 | C18 | C17 | H17 | 132.4° | 28.1° |
| O19 | C18 | C17 | H18 | 14.4° | 147.8° |
| C18 | C17 | C16 | H15 | 176.2° | 87.3° |
| C18 | C17 | C16 | H16 | 64.6° | 153.0° |
| C18 | C17 | H17 | H18 | 116.9° | 119.6° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 0.1° | 0.0° |
| H5 | C04 | C05 | H6 | 0.0° | 0.0° |
| H6 | C05 | C06 | H7 | 0.4° | 0.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | C15 | H13 | 35.6° | 90.3° |
| H11 | C14 | C15 | H14 | 83.1° | 28.7° |
| H12 | C14 | C15 | H13 | 82.6° | 149.3° |
| H12 | C14 | C15 | H14 | 158.7° | 91.7° |
| H13 | C15 | C16 | H15 | 22.0° | 61.1° |
| H13 | C15 | C16 | H16 | 97.3° | 179.1° |
| H14 | C15 | C16 | H15 | 140.8° | 57.8° |
| H14 | C15 | C16 | H16 | 21.5° | 62.0° |
| H15 | C16 | C17 | H17 | 55.2° | 32.9° |
| H15 | C16 | C17 | H18 | 62.8° | 152.6° |
| H16 | C16 | C17 | H17 | 174.4° | 86.8° |
| H16 | C16 | C17 | H18 | 56.4° | 32.9° |
