QI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N1 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C13 | sing | 1.53Å | 1.54Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | doub | 1.31Å | 1.32Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C1 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | C4 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | N | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.31Å | 1.32Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C16 | C17 | 112.3° | 109.4° |
| C16 | N1 | C15 | 107.9° | 111.0° |
| C16 | N1 | C11 | 107.4° | 111.1° |
| N1 | C16 | H9 | 108.8° | 109.5° |
| N1 | C16 | H10 | 108.7° | 109.5° |
| C16 | C17 | C18 | 112.4° | 109.6° |
| C16 | C17 | C13 | 106.3° | 108.9° |
| C17 | C16 | H9 | 108.8° | 109.5° |
| C17 | C16 | H10 | 108.8° | 109.5° |
| C16 | C17 | H11 | 108.0° | 109.6° |
| C15 | N1 | C11 | 110.6° | 111.0° |
| N1 | C15 | C14 | 111.2° | 109.3° |
| N1 | C15 | H5 | 109.0° | 109.5° |
| N1 | C15 | H6 | 109.0° | 109.6° |
| N1 | C11 | C10 | 113.2° | 109.5° |
| N1 | C11 | C12 | 110.5° | 109.4° |
| N1 | C11 | H3 | 106.3° | 109.5° |
| C15 | C14 | C13 | 108.1° | 108.9° |
| C14 | C15 | H5 | 109.0° | 109.5° |
| C14 | C15 | H6 | 109.0° | 109.5° |
| C15 | C14 | H7 | 109.8° | 109.6° |
| C15 | C14 | H8 | 109.8° | 109.6° |
| C18 | C17 | C13 | 113.3° | 109.5° |
| C17 | C18 | C19 | 126.9° | 120.0° |
| C18 | C17 | H11 | 108.6° | 109.6° |
| C17 | C18 | H12 | 116.5° | 120.0° |
| C17 | C13 | C14 | 107.8° | 108.6° |
| C17 | C13 | C12 | 109.7° | 108.6° |
| C13 | C17 | H11 | 108.1° | 109.7° |
| C17 | C13 | H15 | 110.2° | 110.1° |
| C | O | C1 | 117.9° | 117.1° |
| O | C | H23 | 109.5° | 109.5° |
| O | C | H24 | 109.5° | 109.4° |
| O | C | H25 | 109.5° | 109.5° |
| O | C1 | C2 | 121.7° | 119.6° |
| O | C1 | C9 | 117.6° | 119.6° |
| C19 | C18 | H12 | 116.6° | 120.0° |
| C18 | C19 | H13 | 120.0° | 120.0° |
| C18 | C19 | H14 | 120.0° | 120.0° |
| C14 | C13 | C12 | 108.4° | 108.6° |
| C13 | C14 | H7 | 109.8° | 109.6° |
| C13 | C14 | H8 | 109.8° | 109.5° |
| C14 | C13 | H15 | 110.3° | 110.1° |
| C10 | C11 | C12 | 114.9° | 109.5° |
| C11 | C10 | O1 | 110.1° | 109.5° |
| C11 | C10 | C4 | 109.9° | 109.4° |
| C11 | C10 | H2 | 107.9° | 109.5° |
| C10 | C11 | H3 | 105.5° | 109.4° |
| C11 | C12 | C13 | 107.8° | 108.9° |
| C12 | C11 | H3 | 105.7° | 109.5° |
| C11 | C12 | H16 | 109.9° | 109.6° |
| C11 | C12 | H17 | 109.9° | 109.6° |
| C12 | C13 | H15 | 110.3° | 110.8° |
| C13 | C12 | H16 | 109.9° | 109.6° |
| C13 | C12 | H17 | 109.9° | 109.6° |
| C2 | C1 | C9 | 120.7° | 120.8° |
| C1 | C2 | C3 | 120.6° | 119.6° |
| C1 | C2 | H20 | 119.7° | 120.3° |
| C1 | C9 | C8 | 120.3° | 121.0° |
| C1 | C9 | H22 | 119.8° | 119.5° |
| C2 | C3 | C4 | 123.7° | 121.4° |
| C2 | C3 | C7 | 118.6° | 119.6° |
| C3 | C2 | H20 | 119.7° | 120.2° |
| O1 | C10 | C4 | 111.4° | 109.5° |
| C10 | O1 | H1 | 109.5° | 114.0° |
| O1 | C10 | H2 | 109.4° | 109.5° |
| C10 | C4 | C3 | 121.5° | 120.9° |
| C10 | C4 | C5 | 120.3° | 121.0° |
| C4 | C10 | H2 | 108.1° | 109.5° |
| C9 | C8 | C7 | 120.8° | 119.8° |
| C9 | C8 | H21 | 119.6° | 120.1° |
| C8 | C9 | H22 | 119.9° | 119.5° |
| C4 | C3 | C7 | 117.7° | 119.0° |
| C3 | C4 | C5 | 118.1° | 118.1° |
| C3 | C7 | C8 | 118.9° | 119.2° |
| C3 | C7 | N | 122.6° | 119.8° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H18 | 120.1° | 120.0° |
| C8 | C7 | N | 118.5° | 121.0° |
| C7 | C8 | H21 | 119.6° | 120.1° |
| C7 | N | C6 | 117.0° | 121.3° |
| C5 | C6 | N | 124.7° | 121.8° |
| C6 | C5 | H18 | 120.1° | 120.0° |
| C5 | C6 | H19 | 117.6° | 119.1° |
| N | C6 | H19 | 117.6° | 119.2° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.7° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H13 | C19 | H14 | 120.0° | 120.0° |
| H16 | C12 | H17 | 109.5° | 109.6° |
| H23 | C | H24 | 109.5° | 109.4° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C16 | C17 | H9 | 120.4° | 120.0° |
| N1 | C16 | C17 | H10 | 120.4° | 119.9° |
| C16 | N1 | C15 | C11 | 117.3° | 124.0° |
| C16 | N1 | C15 | C14 | 50.6° | 62.1° |
| N1 | C16 | C17 | C18 | 110.9° | 119.7° |
| N1 | C16 | C17 | C13 | 13.6° | 0.0° |
| C16 | N1 | C11 | C10 | 159.1° | 178.0° |
| C16 | N1 | C11 | C12 | 70.4° | 62.0° |
| C16 | N1 | C11 | H3 | 43.7° | 58.0° |
| C16 | N1 | C15 | H5 | 69.6° | 57.9° |
| C16 | N1 | C15 | H6 | 170.9° | 178.0° |
| N1 | C16 | H9 | H10 | 118.7° | 120.0° |
| N1 | C16 | C17 | H11 | 129.4° | 120.0° |
| C17 | C16 | N1 | C15 | 67.7° | 62.1° |
| C17 | C16 | N1 | C11 | 51.6° | 61.9° |
| C16 | C17 | C18 | C13 | 120.5° | 119.4° |
| C16 | C17 | C18 | H11 | 119.4° | 120.3° |
| C16 | C17 | C13 | H11 | 115.7° | 119.9° |
| C16 | C17 | C18 | C19 | 5.7° | 120.1° |
| C16 | C17 | C13 | C14 | 52.0° | 58.9° |
| C16 | C17 | C13 | C12 | 65.9° | 58.9° |
| C17 | C16 | H9 | H10 | 118.7° | 120.1° |
| C16 | C17 | C18 | H12 | 174.3° | 60.0° |
| C16 | C17 | C13 | H15 | 172.5° | 179.5° |
| N1 | C15 | C14 | H5 | 120.3° | 119.9° |
| N1 | C15 | C14 | H6 | 120.2° | 120.0° |
| N1 | C15 | C14 | C13 | 14.4° | 0.0° |
| C15 | N1 | C11 | C10 | 83.3° | 58.0° |
| C15 | N1 | C11 | C12 | 47.1° | 62.0° |
| C15 | N1 | C11 | H3 | 161.3° | 178.0° |
| N1 | C15 | H5 | H6 | 119.2° | 120.1° |
| N1 | C15 | C14 | H7 | 105.3° | 119.8° |
| N1 | C15 | C14 | H8 | 134.2° | 119.8° |
| C15 | N1 | C16 | H9 | 171.9° | 178.0° |
| C15 | N1 | C16 | H10 | 52.7° | 57.9° |
| C11 | N1 | C15 | C14 | 66.6° | 62.0° |
| N1 | C11 | C10 | C12 | 128.2° | 119.9° |
| N1 | C11 | C10 | H3 | 115.8° | 120.0° |
| N1 | C11 | C12 | H3 | 114.6° | 120.0° |
| N1 | C11 | C12 | C13 | 18.0° | 0.0° |
| N1 | C11 | C10 | O1 | 71.6° | 68.2° |
| N1 | C11 | C10 | C4 | 165.4° | 171.9° |
| N1 | C11 | C10 | H2 | 47.7° | 51.9° |
| C11 | N1 | C15 | H5 | 173.1° | 178.1° |
| C11 | N1 | C15 | H6 | 53.6° | 58.0° |
| C11 | N1 | C16 | H9 | 68.8° | 58.0° |
| C11 | N1 | C16 | H10 | 172.0° | 178.1° |
| N1 | C11 | C12 | H16 | 101.7° | 119.8° |
| N1 | C11 | C12 | H17 | 137.7° | 119.8° |
| C15 | C14 | C13 | C17 | 68.4° | 58.9° |
| C15 | C14 | C13 | H7 | 119.8° | 119.8° |
| C15 | C14 | C13 | H8 | 119.8° | 119.8° |
| C15 | C14 | C13 | C12 | 50.3° | 59.0° |
| C14 | C15 | H5 | H6 | 119.2° | 120.0° |
| C15 | C14 | H7 | H8 | 120.7° | 120.3° |
| C15 | C14 | C13 | H15 | 171.1° | 179.5° |
| C18 | C17 | C13 | H11 | 120.3° | 120.3° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C18 | C17 | C13 | C14 | 175.9° | 178.7° |
| C18 | C17 | C13 | C12 | 58.0° | 60.8° |
| C18 | C17 | C16 | H9 | 9.5° | 0.2° |
| C18 | C17 | C16 | H10 | 128.7° | 120.3° |
| C17 | C18 | C19 | H13 | 180.0° | 0.1° |
| C17 | C18 | C19 | H14 | 0.0° | 180.0° |
| C18 | C17 | C13 | H15 | 63.6° | 60.7° |
| C13 | C17 | C18 | C19 | 114.8° | 120.6° |
| C17 | C13 | C14 | C12 | 118.7° | 117.8° |
| C17 | C13 | C14 | H15 | 120.4° | 120.7° |
| C17 | C13 | C12 | C11 | 48.7° | 58.9° |
| C17 | C13 | C12 | H15 | 121.6° | 121.1° |
| C17 | C13 | C14 | H7 | 51.3° | 60.9° |
| C17 | C13 | C14 | H8 | 171.8° | 178.7° |
| C13 | C17 | C16 | H9 | 134.0° | 120.0° |
| C13 | C17 | C16 | H10 | 106.9° | 119.9° |
| C13 | C17 | C18 | H12 | 65.2° | 59.3° |
| C17 | C13 | C12 | H16 | 168.4° | 178.8° |
| C17 | C13 | C12 | H17 | 71.1° | 60.9° |
| C | O | C1 | C2 | 179.5° | 180.0° |
| C | O | C1 | C9 | 1.6° | 0.7° |
| O | C | H23 | H24 | 120.0° | 119.9° |
| O | C | H23 | H25 | 120.0° | 120.1° |
| O | C | H24 | H25 | 120.0° | 120.0° |
| O | C1 | C2 | C9 | 178.9° | 179.3° |
| O | C1 | C2 | C3 | 178.5° | 180.0° |
| O | C1 | C9 | C8 | 178.1° | 179.7° |
| O | C1 | C2 | H20 | 1.6° | 0.0° |
| O | C1 | C9 | H22 | 1.8° | 0.5° |
| C1 | O | C | H23 | 180.0° | 59.9° |
| C1 | O | C | H24 | 60.0° | 60.0° |
| C1 | O | C | H25 | 60.0° | 180.0° |
| C19 | C18 | C17 | H11 | 125.1° | 0.2° |
| C18 | C19 | H13 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 68.8° | 58.9° |
| C14 | C13 | C12 | H15 | 120.9° | 121.1° |
| C13 | C14 | C15 | H5 | 134.7° | 119.9° |
| C13 | C14 | C15 | H6 | 105.8° | 120.1° |
| C13 | C14 | H7 | H8 | 120.7° | 120.3° |
| C14 | C13 | C17 | H11 | 63.8° | 61.0° |
| C14 | C13 | C12 | H16 | 50.9° | 60.9° |
| C14 | C13 | C12 | H17 | 171.4° | 178.8° |
| C10 | C11 | C12 | H3 | 115.9° | 120.0° |
| C10 | C11 | C12 | C13 | 147.5° | 120.0° |
| C11 | C10 | O1 | C4 | 122.2° | 119.9° |
| C11 | C10 | O1 | H2 | 118.3° | 120.0° |
| C11 | C10 | C4 | H2 | 117.5° | 120.0° |
| C11 | C10 | C4 | C3 | 68.7° | 85.4° |
| C11 | C10 | C4 | C5 | 109.2° | 94.9° |
| C11 | C10 | O1 | H1 | 180.0° | 60.0° |
| C10 | C11 | C12 | H16 | 27.8° | 0.1° |
| C10 | C11 | C12 | H17 | 92.7° | 120.2° |
| C11 | C12 | C13 | H16 | 119.7° | 119.9° |
| C11 | C12 | C13 | H17 | 119.7° | 119.8° |
| C12 | C11 | C10 | O1 | 56.7° | 51.7° |
| C12 | C11 | C10 | C4 | 66.4° | 68.2° |
| C12 | C11 | C10 | H2 | 175.9° | 171.8° |
| C11 | C12 | C13 | H15 | 170.3° | 180.0° |
| C11 | C12 | H16 | H17 | 120.8° | 120.3° |
| C13 | C12 | C11 | H3 | 96.6° | 120.0° |
| C12 | C13 | C14 | H7 | 170.1° | 178.8° |
| C12 | C13 | C14 | H8 | 69.5° | 60.9° |
| C12 | C13 | C17 | H11 | 178.4° | 178.9° |
| C13 | C12 | H16 | H17 | 120.8° | 120.3° |
| C1 | C2 | C3 | H20 | 180.0° | 179.9° |
| C2 | C1 | C9 | C8 | 0.8° | 1.0° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | C3 | C7 | 0.6° | 0.2° |
| C2 | C1 | C9 | H22 | 179.2° | 179.8° |
| C9 | C1 | C2 | C3 | 0.5° | 0.7° |
| C1 | C9 | C8 | H22 | 180.0° | 179.2° |
| C1 | C9 | C8 | C7 | 0.1° | 0.8° |
| C9 | C1 | C2 | H20 | 179.5° | 179.3° |
| C1 | C9 | C8 | H21 | 180.0° | 179.2° |
| C2 | C3 | C4 | C10 | 5.3° | 0.0° |
| C2 | C3 | C4 | C7 | 178.3° | 179.8° |
| C2 | C3 | C4 | C5 | 176.7° | 179.7° |
| C2 | C3 | C7 | C8 | 1.3° | 0.1° |
| C2 | C3 | C7 | N | 177.0° | 179.7° |
| O1 | C10 | C4 | H2 | 120.2° | 120.1° |
| O1 | C10 | C4 | C3 | 169.1° | 154.6° |
| O1 | C10 | C4 | C5 | 13.0° | 25.0° |
| O1 | C10 | C11 | H3 | 172.6° | 171.8° |
| C10 | C4 | C3 | C5 | 177.9° | 179.7° |
| C10 | C4 | C3 | C7 | 176.4° | 179.9° |
| C10 | C4 | C5 | C6 | 177.3° | 180.0° |
| C4 | C10 | O1 | H1 | 57.8° | 60.0° |
| C4 | C10 | C11 | H3 | 49.6° | 51.8° |
| C10 | C4 | C5 | H18 | 2.7° | 0.1° |
| C9 | C8 | C7 | C3 | 1.0° | 0.2° |
| C9 | C8 | C7 | H21 | 180.0° | 180.0° |
| C9 | C8 | C7 | N | 177.4° | 180.0° |
| C4 | C3 | C7 | C8 | 179.7° | 179.8° |
| C4 | C3 | C7 | N | 1.4° | 0.5° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C10 | H2 | 48.9° | 34.5° |
| C3 | C4 | C5 | H18 | 179.3° | 179.8° |
| C4 | C3 | C2 | H20 | 1.1° | 0.1° |
| C7 | C3 | C4 | C5 | 1.6° | 0.5° |
| C3 | C7 | C8 | N | 178.4° | 179.8° |
| C3 | C7 | N | C6 | 0.2° | 0.3° |
| C7 | C3 | C2 | H20 | 179.4° | 179.8° |
| C3 | C7 | C8 | H21 | 179.0° | 179.8° |
| C4 | C5 | C6 | H18 | 180.0° | 179.9° |
| C4 | C5 | C6 | N | 0.5° | 0.1° |
| C5 | C4 | C10 | H2 | 133.2° | 145.1° |
| C4 | C5 | C6 | H19 | 179.5° | 180.0° |
| C8 | C7 | N | C6 | 178.6° | 180.0° |
| C7 | C8 | C9 | H22 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 0.7° | 0.1° |
| C7 | N | C6 | H19 | 179.3° | 180.0° |
| N | C7 | C8 | H21 | 2.6° | 0.0° |
| C5 | C6 | N | H19 | 180.0° | 180.0° |
| N | C6 | C5 | H18 | 179.5° | 180.0° |
| H1 | O1 | C10 | H2 | 61.7° | 180.0° |
| H2 | C10 | C11 | H3 | 68.1° | 68.2° |
| H3 | C11 | C12 | H16 | 143.7° | 120.2° |
| H3 | C11 | C12 | H17 | 23.2° | 0.2° |
| H5 | C15 | C14 | H7 | 14.9° | 0.1° |
| H5 | C15 | C14 | H8 | 105.5° | 120.3° |
| H6 | C15 | C14 | H7 | 134.4° | 120.1° |
| H6 | C15 | C14 | H8 | 14.0° | 0.3° |
| H7 | C14 | C13 | H15 | 69.1° | 59.7° |
| H8 | C14 | C13 | H15 | 51.3° | 60.6° |
| H9 | C16 | C17 | H11 | 110.2° | 120.0° |
| H10 | C16 | C17 | H11 | 8.9° | 0.1° |
| H11 | C17 | C18 | H12 | 54.9° | 179.7° |
| H11 | C17 | C13 | H15 | 56.7° | 59.6° |
| H12 | C18 | C19 | H13 | 0.0° | 180.0° |
| H12 | C18 | C19 | H14 | 180.0° | 0.1° |
| H15 | C13 | C12 | H16 | 70.0° | 60.1° |
| H15 | C13 | C12 | H17 | 50.5° | 60.2° |
| H18 | C5 | C6 | H19 | 0.5° | 0.0° |
| H21 | C8 | C9 | H22 | 0.0° | 0.0° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
