QIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N | sing | 1.40Å | 1.40Å | |
| N | C9 | sing | 1.35Å | 1.35Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C9 | C | sing | 1.51Å | 1.58Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.43Å | 1.45Å | |
| CL | C6 | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.5° | 119.5° |
| C14 | C15 | C16 | 120.6° | 121.0° |
| C14 | C15 | H4 | 119.7° | 119.5° |
| C15 | C14 | H13 | 119.8° | 120.2° |
| C14 | C13 | C12 | 123.2° | 122.0° |
| C14 | C13 | C18 | 119.0° | 119.3° |
| C13 | C14 | H13 | 119.7° | 120.2° |
| C15 | C16 | C17 | 120.7° | 121.0° |
| C16 | C15 | H4 | 119.7° | 119.5° |
| C15 | C16 | H12 | 119.6° | 119.5° |
| C13 | C12 | N1 | 124.2° | 120.2° |
| C12 | C13 | C18 | 117.7° | 118.7° |
| C13 | C12 | H14 | 117.9° | 119.9° |
| C12 | N1 | C11 | 117.6° | 122.9° |
| N1 | C12 | H14 | 117.9° | 119.9° |
| C13 | C18 | C17 | 118.2° | 119.6° |
| C13 | C18 | C10 | 118.0° | 118.2° |
| N1 | C11 | C10 | 124.9° | 121.6° |
| N1 | C11 | H15 | 117.6° | 119.2° |
| C16 | C17 | C18 | 120.9° | 119.6° |
| C16 | C17 | H5 | 119.5° | 120.2° |
| C17 | C16 | H12 | 119.6° | 119.5° |
| C17 | C18 | C10 | 123.8° | 122.2° |
| C18 | C17 | H5 | 119.6° | 120.3° |
| C18 | C10 | C11 | 117.5° | 118.5° |
| C18 | C10 | N | 118.6° | 120.8° |
| C11 | C10 | N | 123.8° | 120.8° |
| C10 | C11 | H15 | 117.5° | 119.2° |
| C10 | N | C9 | 127.7° | 120.0° |
| C10 | N | H11 | 116.2° | 120.0° |
| N | C9 | C | 115.8° | 120.0° |
| N | C9 | O2 | 122.8° | 120.0° |
| C9 | N | H11 | 116.2° | 120.0° |
| O | C | C9 | 110.5° | 109.4° |
| O | C | C1 | 107.1° | 109.4° |
| O | C | C8 | 110.0° | 109.4° |
| C | O | H10 | 109.5° | 114.0° |
| C | C9 | O2 | 121.4° | 120.0° |
| C9 | C | C1 | 110.8° | 109.4° |
| C9 | C | C8 | 109.9° | 109.4° |
| C1 | C | C8 | 108.4° | 109.7° |
| C | C1 | C2 | 109.5° | 108.3° |
| C | C1 | H8 | 109.5° | 109.7° |
| C | C1 | H9 | 109.5° | 109.7° |
| C | C8 | C7 | 121.2° | 118.7° |
| C | C8 | C3 | 120.2° | 121.4° |
| C1 | C2 | O1 | 113.0° | 108.5° |
| C1 | C2 | H6 | 108.6° | 109.5° |
| C1 | C2 | H7 | 108.6° | 109.8° |
| C2 | C1 | H8 | 109.5° | 109.7° |
| C2 | C1 | H9 | 109.5° | 109.6° |
| C7 | C8 | C3 | 118.6° | 119.9° |
| C8 | C7 | C6 | 119.3° | 120.3° |
| C8 | C7 | H3 | 120.3° | 119.9° |
| C8 | C3 | O1 | 123.3° | 121.8° |
| C8 | C3 | C4 | 121.4° | 119.7° |
| C7 | C6 | CL | 118.8° | 120.0° |
| C7 | C6 | C5 | 122.0° | 119.9° |
| C6 | C7 | H3 | 120.4° | 119.8° |
| C2 | O1 | C3 | 117.3° | 117.8° |
| O1 | C2 | H6 | 108.6° | 109.6° |
| O1 | C2 | H7 | 108.6° | 109.7° |
| CL | C6 | C5 | 119.2° | 120.1° |
| C6 | C5 | C4 | 119.3° | 119.9° |
| C6 | C5 | H2 | 120.3° | 120.0° |
| O1 | C3 | C4 | 115.1° | 118.5° |
| C3 | C4 | C5 | 119.3° | 120.2° |
| C3 | C4 | H1 | 120.3° | 119.9° |
| C5 | C4 | H1 | 120.3° | 119.8° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| H6 | C2 | H7 | 109.5° | 109.7° |
| H8 | C1 | H9 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.1° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C18 | 180.0° | 179.9° |
| C14 | C13 | C12 | N1 | 179.8° | 179.9° |
| C14 | C13 | C18 | C17 | 0.4° | 0.1° |
| C14 | C13 | C18 | C10 | 179.5° | 179.9° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H14 | 0.2° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C13 | C12 | N1 | H14 | 180.0° | 180.0° |
| C13 | C12 | N1 | C11 | 0.4° | 0.0° |
| C12 | C13 | C18 | C17 | 179.6° | 180.0° |
| C12 | C13 | C18 | C10 | 0.6° | 0.0° |
| C12 | C13 | C14 | H13 | 0.2° | 0.1° |
| N1 | C12 | C13 | C18 | 0.2° | 0.0° |
| C12 | N1 | C11 | C10 | 0.6° | 0.0° |
| C12 | N1 | C11 | H15 | 179.4° | 180.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | C10 | 179.8° | 180.0° |
| C13 | C18 | C10 | C11 | 0.3° | 0.0° |
| C13 | C18 | C10 | N | 178.4° | 180.0° |
| C13 | C18 | C17 | H5 | 179.7° | 179.9° |
| C18 | C13 | C14 | H13 | 179.8° | 180.0° |
| C18 | C13 | C12 | H14 | 179.7° | 179.9° |
| N1 | C11 | C10 | C18 | 0.3° | 0.0° |
| N1 | C11 | C10 | H15 | 180.0° | 180.0° |
| N1 | C11 | C10 | N | 177.6° | 180.0° |
| C11 | N1 | C12 | H14 | 179.6° | 180.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C10 | 179.5° | 180.0° |
| C17 | C16 | C15 | H4 | 179.8° | 179.9° |
| C17 | C18 | C10 | C11 | 179.9° | 180.0° |
| C17 | C18 | C10 | N | 1.8° | 0.0° |
| C18 | C17 | C16 | H12 | 179.9° | 180.0° |
| C18 | C10 | C11 | N | 177.9° | 180.0° |
| C18 | C10 | N | C9 | 94.3° | 155.2° |
| C10 | C18 | C17 | H5 | 0.5° | 0.1° |
| C18 | C10 | N | H11 | 85.8° | 24.8° |
| C18 | C10 | C11 | H15 | 179.7° | 180.0° |
| C11 | C10 | N | C9 | 83.6° | 24.8° |
| C11 | C10 | N | H11 | 96.3° | 155.2° |
| C10 | N | C9 | H11 | 180.0° | 180.0° |
| C10 | N | C9 | C | 176.2° | 174.5° |
| C10 | N | C9 | O2 | 2.3° | 5.6° |
| N | C10 | C11 | H15 | 2.4° | 0.0° |
| N | C9 | C | O | 26.7° | 35.1° |
| N | C9 | C | O2 | 178.5° | 179.9° |
| N | C9 | C | C1 | 91.8° | 154.9° |
| N | C9 | C | C8 | 148.3° | 84.8° |
| O | C | C9 | C1 | 118.6° | 119.9° |
| O | C | C9 | C8 | 121.6° | 119.9° |
| O | C | C9 | O2 | 151.7° | 144.9° |
| O | C | C1 | C8 | 118.7° | 120.0° |
| O | C | C1 | C2 | 171.1° | 71.8° |
| O | C | C8 | C7 | 34.2° | 77.6° |
| O | C | C8 | C3 | 145.8° | 101.9° |
| O | C | C1 | H8 | 68.9° | 168.5° |
| O | C | C1 | H9 | 51.0° | 47.8° |
| C9 | C | C1 | C8 | 120.7° | 120.1° |
| C9 | C | C1 | C2 | 68.3° | 168.3° |
| C9 | C | C8 | C7 | 87.7° | 42.3° |
| C9 | C | C8 | C3 | 92.3° | 138.2° |
| C9 | C | C1 | H8 | 51.7° | 48.6° |
| C9 | C | C1 | H9 | 171.6° | 72.1° |
| C9 | C | O | H10 | 180.0° | 59.9° |
| C | C9 | N | H11 | 3.8° | 5.5° |
| O2 | C9 | C | C1 | 89.7° | 25.0° |
| O2 | C9 | C | C8 | 30.1° | 95.2° |
| O2 | C9 | N | H11 | 177.8° | 174.5° |
| C | C1 | C2 | H8 | 120.0° | 119.7° |
| C | C1 | C2 | H9 | 120.0° | 119.7° |
| C1 | C | C8 | C7 | 151.1° | 162.3° |
| C1 | C | C8 | C3 | 28.9° | 18.1° |
| C | C1 | C2 | O1 | 59.2° | 64.5° |
| C | C1 | C2 | H6 | 61.3° | 55.1° |
| C | C1 | C2 | H7 | 179.8° | 175.6° |
| C | C1 | H8 | H9 | 120.0° | 120.6° |
| C1 | C | O | H10 | 59.2° | 179.8° |
| C8 | C | C1 | C2 | 52.4° | 48.2° |
| C | C8 | C7 | C3 | 180.0° | 179.5° |
| C | C8 | C7 | C6 | 178.7° | 179.5° |
| C | C8 | C3 | O1 | 8.2° | 0.8° |
| C | C8 | C3 | C4 | 177.4° | 179.7° |
| C | C8 | C7 | H3 | 1.3° | 0.5° |
| C8 | C | C1 | H8 | 172.4° | 71.5° |
| C8 | C | C1 | H9 | 67.6° | 167.9° |
| C8 | C | O | H10 | 58.4° | 60.0° |
| C1 | C2 | O1 | H6 | 120.5° | 119.6° |
| C1 | C2 | O1 | H7 | 120.5° | 119.9° |
| C1 | C2 | O1 | C3 | 37.8° | 49.0° |
| C1 | C2 | H6 | H7 | 118.4° | 120.5° |
| C2 | C1 | H8 | H9 | 120.0° | 120.5° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | CL | 178.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C8 | C3 | O1 | 171.7° | 179.6° |
| C7 | C8 | C3 | C4 | 2.6° | 0.2° |
| C3 | C8 | C7 | C6 | 1.3° | 0.0° |
| C8 | C3 | O1 | C2 | 12.0° | 17.3° |
| C8 | C3 | O1 | C4 | 174.7° | 179.5° |
| C8 | C3 | C4 | C5 | 2.3° | 0.3° |
| C8 | C3 | C4 | H1 | 177.7° | 180.0° |
| C3 | C8 | C7 | H3 | 178.7° | 180.0° |
| C7 | C6 | CL | C5 | 178.4° | 179.9° |
| C7 | C6 | C5 | C4 | 0.5° | 0.1° |
| C7 | C6 | C5 | H2 | 179.5° | 179.9° |
| C2 | O1 | C3 | C4 | 173.3° | 163.2° |
| O1 | C2 | H6 | H7 | 118.4° | 120.5° |
| O1 | C2 | C1 | H8 | 179.3° | 55.2° |
| O1 | C2 | C1 | H9 | 60.8° | 175.8° |
| CL | C6 | C5 | C4 | 178.9° | 179.8° |
| CL | C6 | C5 | H2 | 1.2° | 0.1° |
| CL | C6 | C7 | H3 | 1.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C5 | C6 | C7 | H3 | 179.8° | 179.9° |
| O1 | C3 | C4 | C5 | 172.5° | 179.8° |
| O1 | C3 | C4 | H1 | 7.5° | 0.5° |
| C3 | O1 | C2 | H6 | 82.7° | 70.5° |
| C3 | O1 | C2 | H7 | 158.4° | 169.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.2° | 179.7° |
| H1 | C4 | C5 | H2 | 0.7° | 0.0° |
| H4 | C15 | C16 | H12 | 0.1° | 0.0° |
| H4 | C15 | C14 | H13 | 0.1° | 0.1° |
| H5 | C17 | C16 | H12 | 0.0° | 0.1° |
| H6 | C2 | C1 | H8 | 58.7° | 174.8° |
| H6 | C2 | C1 | H9 | 178.7° | 64.6° |
| H7 | C2 | C1 | H8 | 60.2° | 64.7° |
| H7 | C2 | C1 | H9 | 59.7° | 55.9° |
