A1IUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.50Å | |
| O | C11 | doub | 1.22Å | 1.24Å | |
| N | C11 | sing | 1.35Å | 1.33Å | |
| C12 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | C14 | sing | 1.43Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.48Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C | C16 | sing | 1.52Å | 1.53Å | |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| C17 | C13 | sing | 1.51Å | 1.49Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.7° | 111.9° |
| C1 | C | C16 | 114.7° | 109.4° |
| C1 | C | H3 | 108.2° | 109.5° |
| C1 | C | H2 | 108.2° | 109.5° |
| C | C1 | H4 | 108.1° | 109.1° |
| C | C1 | H5 | 108.1° | 109.1° |
| C1 | C2 | C3 | 114.4° | 109.0° |
| C2 | C1 | H4 | 108.2° | 109.1° |
| C2 | C1 | H5 | 108.2° | 108.6° |
| C1 | C2 | H6 | 108.2° | 109.6° |
| C1 | C2 | H7 | 108.2° | 109.5° |
| C2 | C3 | C4 | 125.6° | 128.3° |
| C2 | C3 | C14 | 128.1° | 125.2° |
| C3 | C2 | H6 | 108.2° | 109.6° |
| C3 | C2 | H7 | 108.3° | 109.6° |
| C3 | C4 | C5 | 131.7° | 125.7° |
| C3 | C4 | N1 | 107.6° | 108.6° |
| C4 | C3 | C14 | 106.4° | 106.6° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | C10 | 118.9° | 120.0° |
| C5 | C4 | N1 | 120.8° | 125.7° |
| C5 | C6 | C7 | 118.3° | 120.0° |
| C6 | C5 | C10 | 120.0° | 120.0° |
| C5 | C6 | C12 | 123.0° | 120.0° |
| C6 | C7 | C8 | 121.9° | 120.0° |
| C7 | C6 | C12 | 118.8° | 120.0° |
| C6 | C7 | H8 | 119.1° | 120.0° |
| C7 | C8 | C9 | 119.0° | 120.0° |
| C7 | C8 | C11 | 120.1° | 120.0° |
| C8 | C7 | H8 | 119.1° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | C11 | 121.0° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | C5 | 120.4° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C5 | C10 | H10 | 119.8° | 120.0° |
| C8 | C11 | O | 119.4° | 120.0° |
| C8 | C11 | N | 117.8° | 120.0° |
| O | C11 | N | 122.8° | 120.0° |
| C11 | N | H | 120.0° | 120.0° |
| C11 | N | H1 | 120.0° | 120.0° |
| C6 | C12 | H11 | 109.5° | 109.4° |
| C6 | C12 | H13 | 109.4° | 109.5° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C4 | N1 | C13 | 111.0° | 109.4° |
| C4 | N1 | HN1 | 124.5° | 125.3° |
| N1 | C13 | C14 | 107.4° | 107.9° |
| N1 | C13 | C17 | 121.1° | 126.0° |
| C13 | N1 | HN1 | 124.5° | 125.3° |
| C13 | C14 | C3 | 107.7° | 107.5° |
| C13 | C14 | C15 | 123.3° | 130.9° |
| C14 | C13 | C17 | 131.5° | 126.0° |
| C3 | C14 | C15 | 129.0° | 121.6° |
| C14 | C15 | C16 | 119.5° | 117.3° |
| C14 | C15 | O1 | 120.8° | 121.4° |
| C15 | C16 | C | 113.3° | 109.9° |
| C16 | C15 | O1 | 119.7° | 121.3° |
| C15 | C16 | H14 | 108.5° | 109.7° |
| C15 | C16 | H15 | 108.5° | 109.0° |
| C16 | C | H3 | 108.1° | 109.7° |
| C16 | C | H2 | 108.2° | 109.2° |
| C | C16 | H14 | 108.5° | 109.4° |
| C | C16 | H15 | 108.5° | 109.4° |
| C13 | C17 | H17 | 109.5° | 109.5° |
| C13 | C17 | H18 | 109.5° | 109.5° |
| C13 | C17 | H16 | 109.5° | 109.5° |
| H | N | H1 | 120.0° | 120.0° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.1° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C12 | H12 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.6° |
| H14 | C16 | H15 | 109.4° | 109.4° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H17 | C17 | H16 | 109.5° | 109.4° |
| H18 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H4 | 120.8° | 120.8° |
| C | C1 | C2 | H5 | 120.8° | 120.5° |
| C | C1 | C2 | C3 | 68.3° | 91.1° |
| C1 | C | C16 | C15 | 74.8° | 33.0° |
| C1 | C | C16 | H3 | 120.8° | 120.1° |
| C1 | C | C16 | H2 | 120.8° | 119.8° |
| C1 | C | H3 | H2 | 117.6° | 120.1° |
| C | C1 | H4 | H5 | 117.6° | 119.1° |
| C | C1 | C2 | H6 | 52.5° | 28.8° |
| C | C1 | C2 | H7 | 171.0° | 149.0° |
| C1 | C | C16 | H14 | 164.6° | 87.6° |
| C1 | C | C16 | H15 | 45.8° | 152.7° |
| C1 | C2 | C3 | H6 | 120.7° | 119.9° |
| C1 | C2 | C3 | H7 | 120.7° | 119.8° |
| C1 | C2 | C3 | C4 | 139.1° | 151.5° |
| C1 | C2 | C3 | C14 | 40.0° | 27.6° |
| C2 | C1 | C | C16 | 81.7° | 60.6° |
| C2 | C1 | C | H3 | 157.6° | 179.2° |
| C2 | C1 | C | H2 | 39.1° | 59.1° |
| C2 | C1 | H4 | H5 | 117.6° | 118.4° |
| C1 | C2 | H6 | H7 | 117.7° | 120.2° |
| C2 | C3 | C4 | C14 | 179.3° | 179.2° |
| C2 | C3 | C4 | C5 | 0.2° | 1.9° |
| C2 | C3 | C4 | N1 | 179.1° | 178.1° |
| C2 | C3 | C14 | C13 | 178.8° | 178.0° |
| C2 | C3 | C14 | C15 | 2.1° | 3.1° |
| C3 | C2 | C1 | H4 | 171.0° | 148.1° |
| C3 | C2 | C1 | H5 | 52.5° | 29.3° |
| C3 | C2 | H6 | H7 | 117.8° | 120.3° |
| C3 | C4 | C5 | N1 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 66.9° | 65.0° |
| C3 | C4 | C5 | C10 | 116.2° | 115.3° |
| C3 | C4 | N1 | C13 | 0.1° | 0.6° |
| C4 | C3 | C14 | C13 | 0.5° | 1.2° |
| C4 | C3 | C14 | C15 | 178.6° | 177.6° |
| C3 | C4 | N1 | HN1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H6 | 100.1° | 88.6° |
| C4 | C3 | C2 | H7 | 18.4° | 31.7° |
| C4 | C5 | C6 | C10 | 176.9° | 179.6° |
| C4 | C5 | C6 | C7 | 176.0° | 180.0° |
| C4 | C5 | C10 | C9 | 175.9° | 179.8° |
| C4 | C5 | C6 | C12 | 3.5° | 0.1° |
| C5 | C4 | N1 | C13 | 178.9° | 179.4° |
| C5 | C4 | C3 | C14 | 179.1° | 178.9° |
| C5 | C4 | N1 | HN1 | 1.0° | 0.3° |
| C4 | C5 | C10 | H10 | 4.1° | 0.1° |
| C5 | C6 | C7 | C12 | 179.4° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 1.1° | 0.6° |
| C6 | C5 | C4 | N1 | 114.3° | 115.0° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C6 | C5 | C10 | H10 | 178.9° | 179.7° |
| C5 | C6 | C12 | H11 | 90.3° | 90.0° |
| C5 | C6 | C12 | H13 | 149.7° | 150.0° |
| C5 | C6 | C12 | H12 | 29.7° | 29.9° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C6 | C5 | C10 | 0.9° | 0.3° |
| C6 | C7 | C8 | C11 | 178.0° | 180.0° |
| C7 | C6 | C12 | H11 | 90.3° | 90.1° |
| C7 | C6 | C12 | H13 | 29.7° | 29.9° |
| C7 | C6 | C12 | H12 | 149.7° | 150.0° |
| C7 | C8 | C9 | C11 | 178.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.2° |
| C7 | C8 | C11 | O | 31.2° | 0.0° |
| C7 | C8 | C11 | N | 149.1° | 180.0° |
| C8 | C7 | C6 | C12 | 179.4° | 179.9° |
| C7 | C8 | C9 | H9 | 179.3° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.2° | 0.5° |
| C9 | C8 | C11 | O | 147.6° | 179.9° |
| C9 | C8 | C11 | N | 32.2° | 0.1° |
| C9 | C8 | C7 | H8 | 179.2° | 180.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C10 | C5 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | C11 | 178.1° | 179.7° |
| C10 | C5 | C6 | C12 | 179.6° | 179.7° |
| C10 | C5 | C4 | N1 | 62.6° | 64.7° |
| C5 | C10 | C9 | H9 | 179.7° | 179.7° |
| C8 | C11 | O | N | 179.7° | 180.0° |
| C11 | C8 | C7 | H8 | 2.0° | 0.1° |
| C8 | C11 | N | H | 179.7° | 180.0° |
| C8 | C11 | N | H1 | 0.2° | 0.0° |
| C11 | C8 | C9 | H9 | 1.9° | 0.1° |
| O | C11 | N | H | 0.0° | 0.0° |
| O | C11 | N | H1 | 180.0° | 180.0° |
| C11 | N | H | H1 | 180.0° | 180.0° |
| C12 | C6 | C7 | H8 | 0.5° | 0.0° |
| C6 | C12 | H11 | H13 | 120.0° | 120.0° |
| C6 | C12 | H11 | H12 | 120.0° | 120.0° |
| C6 | C12 | H13 | H12 | 120.0° | 120.1° |
| C4 | N1 | C13 | HN1 | 180.0° | 179.7° |
| C4 | N1 | C13 | C14 | 0.4° | 0.2° |
| N1 | C4 | C3 | C14 | 0.3° | 1.1° |
| C4 | N1 | C13 | C17 | 178.7° | 179.8° |
| N1 | C13 | C14 | C17 | 179.0° | 180.0° |
| N1 | C13 | C14 | C3 | 0.6° | 0.9° |
| N1 | C13 | C14 | C15 | 178.6° | 177.9° |
| N1 | C13 | C17 | H17 | 89.6° | 90.0° |
| N1 | C13 | C17 | H18 | 150.4° | 150.0° |
| N1 | C13 | C17 | H16 | 30.5° | 30.0° |
| C13 | C14 | C3 | C15 | 179.1° | 178.9° |
| C13 | C14 | C15 | C16 | 138.9° | 136.3° |
| C13 | C14 | C15 | O1 | 41.3° | 43.7° |
| C14 | C13 | N1 | HN1 | 179.6° | 179.5° |
| C14 | C13 | C17 | H17 | 89.3° | 90.0° |
| C14 | C13 | C17 | H18 | 30.7° | 30.0° |
| C14 | C13 | C17 | H16 | 150.7° | 150.1° |
| C3 | C14 | C15 | C16 | 42.0° | 42.2° |
| C3 | C14 | C15 | O1 | 137.7° | 137.7° |
| C3 | C14 | C13 | C17 | 178.4° | 179.1° |
| C14 | C3 | C2 | H6 | 80.7° | 92.3° |
| C14 | C3 | C2 | H7 | 160.8° | 147.4° |
| C14 | C15 | C16 | O1 | 179.7° | 180.0° |
| C14 | C15 | C16 | C | 61.7° | 88.2° |
| C15 | C14 | C13 | C17 | 2.4° | 2.2° |
| C14 | C15 | C16 | H14 | 177.7° | 32.1° |
| C14 | C15 | C16 | H15 | 58.9° | 151.9° |
| C15 | C16 | C | H14 | 120.6° | 120.5° |
| C15 | C16 | C | H15 | 120.6° | 119.7° |
| C15 | C16 | C | H3 | 164.5° | 87.1° |
| C15 | C16 | C | H2 | 46.0° | 152.8° |
| C15 | C16 | H14 | H15 | 118.3° | 119.5° |
| C | C16 | C15 | O1 | 118.0° | 91.8° |
| C16 | C | H3 | H2 | 117.6° | 119.9° |
| C16 | C | C1 | H4 | 157.5° | 178.6° |
| C16 | C | C1 | H5 | 39.1° | 59.6° |
| C | C16 | H14 | H15 | 118.2° | 119.8° |
| O1 | C15 | C16 | H14 | 2.5° | 147.9° |
| O1 | C15 | C16 | H15 | 121.4° | 28.1° |
| C17 | C13 | N1 | HN1 | 1.3° | 0.5° |
| C13 | C17 | H17 | H18 | 120.0° | 120.0° |
| C13 | C17 | H17 | H16 | 120.0° | 120.0° |
| C13 | C17 | H18 | H16 | 120.0° | 120.1° |
| H10 | C10 | C9 | H9 | 0.3° | 0.0° |
| H3 | C | C1 | H4 | 36.8° | 58.4° |
| H3 | C | C1 | H5 | 81.6° | 60.7° |
| H3 | C | C16 | H14 | 43.9° | 152.4° |
| H3 | C | C16 | H15 | 74.9° | 32.6° |
| H2 | C | C1 | H4 | 81.7° | 61.7° |
| H2 | C | C1 | H5 | 159.9° | 179.2° |
| H2 | C | C16 | H14 | 74.6° | 32.3° |
| H2 | C | C16 | H15 | 166.6° | 87.5° |
| H4 | C1 | C2 | H6 | 68.3° | 92.0° |
| H4 | C1 | C2 | H7 | 50.2° | 28.2° |
| H5 | C1 | C2 | H6 | 173.2° | 149.2° |
| H5 | C1 | C2 | H7 | 68.2° | 90.5° |
| H11 | C12 | H13 | H12 | 120.0° | 120.0° |
| H17 | C17 | H18 | H16 | 120.0° | 119.9° |
