QIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C4 | sing | 1.38Å | 1.38Å | |
| N2 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | C12 | doub | 1.47Å | 1.45Å | Aromatic |
| C4 | N | sing | 1.31Å | 1.34Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| N | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.46Å | 1.43Å | Aromatic |
| C3 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C | O1 | sing | 1.35Å | 1.31Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | H3 | 119.8° | 120.0° |
| C8 | C9 | H4 | 120.2° | 120.0° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C8 | C7 | H2 | 119.6° | 120.0° |
| C7 | C8 | H3 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | H4 | 120.2° | 120.0° |
| C9 | C10 | H14 | 119.8° | 120.0° |
| C7 | C6 | C11 | 118.4° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C6 | C7 | H2 | 119.7° | 120.1° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C10 | C11 | H13 | 119.6° | 120.0° |
| C11 | C10 | H14 | 119.9° | 120.0° |
| C11 | C6 | C5 | 120.5° | 120.0° |
| C6 | C11 | H13 | 119.7° | 120.0° |
| C6 | C5 | N1 | 111.0° | 109.4° |
| C6 | C5 | H6 | 109.1° | 109.5° |
| C6 | C5 | H7 | 109.1° | 109.5° |
| C5 | N1 | C4 | 123.7° | 120.0° |
| C5 | N1 | H1 | 105.8° | 120.0° |
| N1 | C5 | H6 | 109.1° | 109.5° |
| N1 | C5 | H7 | 109.1° | 109.5° |
| N1 | C4 | C12 | 118.7° | 119.7° |
| N1 | C4 | N | 119.8° | 119.7° |
| C4 | N1 | H1 | 105.8° | 120.0° |
| C13 | N2 | C12 | 114.9° | 120.1° |
| N2 | C13 | N3 | 128.4° | 122.8° |
| N2 | C13 | H12 | 115.8° | 118.6° |
| N2 | C12 | C4 | 119.3° | 122.8° |
| N2 | C12 | C15 | 122.1° | 118.7° |
| C12 | C4 | N | 121.5° | 120.6° |
| C4 | C12 | C15 | 118.6° | 118.5° |
| C4 | N | C3 | 120.0° | 123.5° |
| C13 | N3 | C14 | 115.7° | 121.5° |
| N3 | C13 | H12 | 115.8° | 118.6° |
| C12 | C15 | C14 | 115.4° | 118.7° |
| C12 | C15 | C16 | 119.3° | 117.9° |
| N | C3 | C16 | 122.9° | 121.0° |
| N | C3 | C2 | 117.8° | 120.1° |
| N3 | C14 | C15 | 123.7° | 118.2° |
| N3 | C14 | H11 | 118.2° | 120.9° |
| C14 | C15 | C16 | 125.3° | 123.4° |
| C15 | C14 | H11 | 118.2° | 121.0° |
| C15 | C16 | C3 | 117.8° | 118.5° |
| C15 | C16 | C17 | 124.3° | 121.3° |
| C16 | C3 | C2 | 119.3° | 119.0° |
| C3 | C16 | C17 | 117.9° | 120.2° |
| C3 | C2 | C1 | 121.2° | 119.8° |
| C3 | C2 | H8 | 119.4° | 120.1° |
| C16 | C17 | C18 | 121.7° | 120.2° |
| C16 | C17 | H10 | 119.2° | 120.0° |
| C2 | C1 | C18 | 119.3° | 120.4° |
| C2 | C1 | C | 120.0° | 119.8° |
| C1 | C2 | H8 | 119.4° | 120.2° |
| C17 | C18 | C1 | 120.6° | 120.4° |
| C17 | C18 | H9 | 119.7° | 119.8° |
| C18 | C17 | H10 | 119.2° | 119.9° |
| C18 | C1 | C | 120.6° | 119.8° |
| C1 | C18 | H9 | 119.7° | 119.7° |
| C1 | C | O | 121.3° | 120.0° |
| C1 | C | O1 | 115.2° | 120.0° |
| O | C | O1 | 123.5° | 120.0° |
| C | O1 | H5 | 109.5° | 117.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C9 | C8 | C7 | H2 | 179.6° | 179.7° |
| C8 | C9 | C10 | H14 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.8° |
| C8 | C7 | C6 | C11 | 1.5° | 0.2° |
| C8 | C7 | C6 | C5 | 174.6° | 179.7° |
| C7 | C8 | C9 | H4 | 179.4° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.6° | 0.5° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H13 | 179.4° | 180.0° |
| C7 | C6 | C11 | C10 | 1.6° | 0.5° |
| C7 | C6 | C11 | C5 | 176.1° | 180.0° |
| C7 | C6 | C5 | N1 | 133.2° | 90.1° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C6 | C5 | H6 | 13.0° | 30.0° |
| C7 | C6 | C5 | H7 | 106.6° | 150.0° |
| C7 | C6 | C11 | H13 | 178.4° | 180.0° |
| C10 | C11 | C6 | H13 | 180.0° | 179.5° |
| C10 | C11 | C6 | C5 | 174.5° | 179.4° |
| C11 | C10 | C9 | H4 | 179.5° | 179.7° |
| C11 | C6 | C5 | N1 | 42.8° | 90.0° |
| C11 | C6 | C7 | H2 | 178.5° | 180.0° |
| C11 | C6 | C5 | H6 | 163.0° | 150.0° |
| C11 | C6 | C5 | H7 | 77.4° | 30.0° |
| C6 | C11 | C10 | H14 | 179.4° | 179.7° |
| C6 | C5 | N1 | H6 | 120.2° | 120.0° |
| C6 | C5 | N1 | H7 | 120.2° | 120.0° |
| C6 | C5 | N1 | C4 | 102.8° | 180.0° |
| C6 | C5 | N1 | H1 | 19.2° | 0.3° |
| C5 | C6 | C7 | H2 | 5.4° | 0.1° |
| C6 | C5 | H6 | H7 | 119.3° | 120.0° |
| C5 | C6 | C11 | H13 | 5.5° | 0.0° |
| C5 | N1 | C4 | H1 | 122.0° | 179.7° |
| C5 | N1 | C4 | C12 | 176.7° | 179.7° |
| C5 | N1 | C4 | N | 1.6° | 0.4° |
| N1 | C5 | H6 | H7 | 119.3° | 120.0° |
| N1 | C4 | C12 | N2 | 0.1° | 0.0° |
| N1 | C4 | C12 | N | 178.3° | 179.9° |
| N1 | C4 | C12 | C15 | 176.8° | 180.0° |
| N1 | C4 | N | C3 | 176.8° | 180.0° |
| C4 | N1 | C5 | H6 | 137.0° | 60.0° |
| C4 | N1 | C5 | H7 | 17.4° | 60.1° |
| C13 | N2 | C12 | C4 | 176.8° | 180.0° |
| N2 | C13 | N3 | H12 | 180.0° | 180.0° |
| C13 | N2 | C12 | C15 | 0.1° | 0.0° |
| N2 | C13 | N3 | C14 | 0.3° | 0.0° |
| N2 | C12 | C4 | C15 | 176.8° | 180.0° |
| N2 | C12 | C4 | N | 178.4° | 179.9° |
| C12 | N2 | C13 | N3 | 0.3° | 0.0° |
| N2 | C12 | C15 | C14 | 0.5° | 0.0° |
| N2 | C12 | C15 | C16 | 177.1° | 180.0° |
| C12 | N2 | C13 | H12 | 179.7° | 180.0° |
| C12 | C4 | N | C3 | 1.5° | 0.1° |
| C4 | C12 | C15 | C14 | 177.2° | 180.0° |
| C4 | C12 | C15 | C16 | 0.3° | 0.0° |
| C12 | C4 | N1 | H1 | 54.7° | 0.0° |
| N | C4 | C12 | C15 | 1.5° | 0.1° |
| C4 | N | C3 | C16 | 0.3° | 0.0° |
| C4 | N | C3 | C2 | 179.2° | 179.9° |
| N | C4 | N1 | H1 | 123.6° | 179.9° |
| C13 | N3 | C14 | C15 | 0.2° | 0.0° |
| C13 | N3 | C14 | H11 | 179.8° | 180.0° |
| C12 | C15 | C14 | N3 | 0.5° | 0.0° |
| C12 | C15 | C14 | C16 | 177.4° | 180.0° |
| C12 | C15 | C16 | C3 | 0.8° | 0.0° |
| C12 | C15 | C16 | C17 | 179.1° | 179.9° |
| C12 | C15 | C14 | H11 | 179.5° | 180.0° |
| N | C3 | C16 | C15 | 0.8° | 0.0° |
| N | C3 | C16 | C2 | 179.6° | 179.9° |
| N | C3 | C16 | C17 | 179.0° | 179.9° |
| N | C3 | C2 | C1 | 179.5° | 180.0° |
| N | C3 | C2 | H8 | 0.5° | 0.1° |
| N3 | C14 | C15 | H11 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 176.9° | 180.0° |
| C14 | N3 | C13 | H12 | 179.7° | 180.0° |
| C14 | C15 | C16 | C3 | 178.1° | 180.0° |
| C14 | C15 | C16 | C17 | 1.8° | 0.1° |
| C15 | C16 | C3 | C17 | 179.8° | 180.0° |
| C15 | C16 | C3 | C2 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 179.6° | 179.9° |
| C15 | C16 | C17 | H10 | 0.4° | 0.0° |
| C16 | C15 | C14 | H11 | 3.2° | 0.0° |
| C16 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C16 | C17 | C18 | 0.6° | 0.0° |
| C16 | C3 | C2 | H8 | 179.9° | 180.0° |
| C3 | C16 | C17 | H10 | 179.4° | 180.0° |
| C2 | C3 | C16 | C17 | 0.6° | 0.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C18 | 0.3° | 0.1° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C1 | 0.2° | 0.0° |
| C16 | C17 | C18 | H9 | 179.8° | 180.0° |
| C2 | C1 | C18 | C17 | 0.3° | 0.1° |
| C2 | C1 | C18 | C | 179.5° | 179.9° |
| C2 | C1 | C | O | 24.6° | 0.1° |
| C2 | C1 | C | O1 | 154.9° | 179.9° |
| C2 | C1 | C18 | H9 | 179.7° | 180.0° |
| C17 | C18 | C1 | H9 | 180.0° | 179.9° |
| C17 | C18 | C1 | C | 179.2° | 180.0° |
| C18 | C1 | C | O | 154.9° | 180.0° |
| C18 | C1 | C | O1 | 25.6° | 0.0° |
| C18 | C1 | C2 | H8 | 179.7° | 180.0° |
| C1 | C18 | C17 | H10 | 179.8° | 180.0° |
| C1 | C | O | O1 | 179.4° | 180.0° |
| C1 | C | O1 | H5 | 179.5° | 180.0° |
| C | C1 | C2 | H8 | 0.8° | 0.1° |
| C | C1 | C18 | H9 | 0.8° | 0.1° |
| O | C | O1 | H5 | 0.0° | 0.0° |
| H1 | N1 | C5 | H6 | 101.1° | 119.7° |
| H1 | N1 | C5 | H7 | 139.4° | 120.3° |
| H2 | C7 | C8 | H3 | 0.4° | 0.2° |
| H3 | C8 | C9 | H4 | 0.6° | 0.1° |
| H4 | C9 | C10 | H14 | 0.5° | 0.0° |
| H9 | C18 | C17 | H10 | 0.2° | 0.0° |
| H13 | C11 | C10 | H14 | 0.6° | 0.2° |
