OQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C20 | sing | 1.40Å | 1.31Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.48Å | |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | F1 | sing | 1.40Å | 1.34Å | |
| C20 | F3 | sing | 1.40Å | 1.32Å | |
| C15 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N6 | sing | 1.40Å | 1.42Å | |
| N6 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | O1 | doub | 1.21Å | 1.22Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C12 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| N5 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| N4 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.8° | 120.1° |
| C17 | C18 | C19 | 119.0° | 120.1° |
| C18 | C17 | H15 | 119.6° | 120.0° |
| C17 | C18 | H16 | 120.5° | 119.9° |
| C17 | C16 | C15 | 120.5° | 119.9° |
| C17 | C16 | H14 | 119.8° | 120.1° |
| C16 | C17 | H15 | 119.6° | 119.9° |
| C18 | C19 | C20 | 118.4° | 120.0° |
| C18 | C19 | C21 | 121.0° | 120.1° |
| C19 | C18 | H16 | 120.5° | 119.9° |
| F2 | C20 | C19 | 109.9° | 109.5° |
| F2 | C20 | F1 | 107.3° | 109.5° |
| F2 | C20 | F3 | 105.9° | 109.5° |
| C16 | C15 | C21 | 119.6° | 119.8° |
| C16 | C15 | N6 | 115.5° | 120.1° |
| C15 | C16 | H14 | 119.8° | 120.0° |
| C20 | C19 | C21 | 120.6° | 120.0° |
| C19 | C20 | F1 | 113.2° | 109.5° |
| C19 | C20 | F3 | 114.5° | 109.5° |
| C19 | C21 | C15 | 119.1° | 120.0° |
| C19 | C21 | H17 | 120.4° | 120.0° |
| F1 | C20 | F3 | 105.5° | 109.4° |
| C21 | C15 | N6 | 124.8° | 120.1° |
| C15 | C21 | H17 | 120.5° | 120.0° |
| C15 | N6 | C14 | 128.2° | 120.0° |
| C15 | N6 | H13 | 115.9° | 120.0° |
| N6 | C14 | O1 | 125.1° | 120.0° |
| N6 | C14 | C13 | 113.0° | 120.0° |
| C14 | N6 | H13 | 115.9° | 120.0° |
| O1 | C14 | C13 | 121.9° | 120.0° |
| C14 | C13 | C12 | 111.5° | 109.5° |
| C14 | C13 | H8 | 109.0° | 109.5° |
| C14 | C13 | H9 | 109.0° | 109.5° |
| C13 | C12 | C2 | 119.9° | 120.4° |
| C13 | C12 | C10 | 120.2° | 120.4° |
| C12 | C13 | H8 | 109.0° | 109.5° |
| C12 | C13 | H9 | 109.0° | 109.5° |
| C1 | C2 | C12 | 121.6° | 119.9° |
| C1 | C2 | N1 | 115.3° | 119.8° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C12 | C10 | 119.9° | 119.3° |
| C12 | C2 | N1 | 123.1° | 120.3° |
| C12 | C10 | C11 | 125.8° | 120.5° |
| C12 | C10 | N5 | 116.1° | 119.1° |
| C2 | N1 | C3 | 117.0° | 120.8° |
| C11 | C10 | N5 | 118.1° | 120.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | N5 | C3 | 121.7° | 120.2° |
| C10 | N5 | N4 | 128.1° | 133.2° |
| N1 | C3 | N5 | 122.2° | 120.3° |
| N1 | C3 | N2 | 129.8° | 132.4° |
| C3 | N5 | N4 | 110.3° | 106.6° |
| N5 | C3 | N2 | 108.0° | 107.4° |
| N5 | N4 | C4 | 103.5° | 107.0° |
| C3 | N2 | C4 | 105.5° | 109.7° |
| N4 | C4 | N2 | 112.8° | 109.4° |
| N4 | C4 | C5 | 122.6° | 125.3° |
| N2 | C4 | C5 | 124.6° | 125.3° |
| C4 | C5 | C9 | 120.9° | 120.5° |
| C4 | C5 | C6 | 121.2° | 120.5° |
| C9 | C5 | C6 | 118.0° | 119.0° |
| C5 | C9 | N3 | 123.3° | 120.6° |
| C5 | C9 | H7 | 118.3° | 119.7° |
| C5 | C6 | C7 | 118.9° | 118.3° |
| C5 | C6 | H1 | 120.5° | 120.8° |
| C9 | N3 | C8 | 117.1° | 121.9° |
| N3 | C9 | H7 | 118.3° | 119.7° |
| C6 | C7 | C8 | 119.1° | 119.3° |
| C7 | C6 | H1 | 120.5° | 120.9° |
| C6 | C7 | H5 | 120.5° | 120.4° |
| N3 | C8 | C7 | 123.5° | 121.0° |
| N3 | C8 | H6 | 118.2° | 119.5° |
| C8 | C7 | H5 | 120.5° | 120.3° |
| C7 | C8 | H6 | 118.2° | 119.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.4° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C18 | C19 | C20 | 178.9° | 180.0° |
| C17 | C18 | C19 | C21 | 0.4° | 0.1° |
| C18 | C17 | C16 | H14 | 179.7° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C21 | 0.0° | 0.0° |
| C17 | C16 | C15 | N6 | 178.5° | 179.8° |
| C16 | C17 | C18 | H16 | 179.5° | 180.0° |
| C18 | C19 | C20 | F2 | 20.7° | 120.0° |
| C18 | C19 | C20 | C21 | 179.3° | 179.9° |
| C18 | C19 | C20 | F1 | 99.2° | 0.1° |
| C18 | C19 | C20 | F3 | 139.7° | 120.0° |
| C18 | C19 | C21 | C15 | 0.2° | 0.1° |
| C19 | C18 | C17 | H15 | 179.5° | 179.9° |
| C18 | C19 | C21 | H17 | 179.8° | 179.7° |
| F2 | C20 | C19 | F1 | 119.9° | 120.1° |
| F2 | C20 | C19 | F3 | 119.0° | 120.0° |
| F2 | C20 | C19 | C21 | 160.0° | 59.9° |
| F2 | C20 | F1 | F3 | 112.6° | 120.0° |
| C16 | C15 | C21 | C19 | 0.0° | 0.0° |
| C16 | C15 | C21 | N6 | 178.4° | 179.8° |
| C16 | C15 | N6 | C14 | 165.7° | 147.0° |
| C16 | C15 | N6 | H13 | 14.3° | 33.1° |
| C15 | C16 | C17 | H15 | 179.7° | 180.0° |
| C16 | C15 | C21 | H17 | 180.0° | 179.8° |
| C19 | C20 | F1 | F3 | 126.0° | 119.9° |
| C20 | C19 | C21 | C15 | 179.1° | 180.0° |
| C20 | C19 | C18 | H16 | 1.1° | 0.1° |
| C20 | C19 | C21 | H17 | 0.9° | 0.2° |
| C21 | C19 | C20 | F1 | 80.1° | 180.0° |
| C21 | C19 | C20 | F3 | 40.9° | 60.1° |
| C19 | C21 | C15 | H17 | 180.0° | 179.8° |
| C19 | C21 | C15 | N6 | 178.4° | 179.8° |
| C21 | C19 | C18 | H16 | 179.6° | 180.0° |
| C21 | C15 | N6 | C14 | 12.8° | 33.2° |
| C21 | C15 | N6 | H13 | 167.3° | 146.7° |
| C21 | C15 | C16 | H14 | 180.0° | 179.9° |
| C15 | N6 | C14 | H13 | 180.0° | 179.9° |
| C15 | N6 | C14 | O1 | 26.4° | 5.3° |
| C15 | N6 | C14 | C13 | 153.9° | 174.7° |
| N6 | C15 | C16 | H14 | 1.5° | 0.3° |
| N6 | C15 | C21 | H17 | 1.6° | 0.0° |
| N6 | C14 | O1 | C13 | 179.6° | 180.0° |
| N6 | C14 | C13 | C12 | 150.7° | 180.0° |
| N6 | C14 | C13 | H8 | 30.4° | 60.0° |
| N6 | C14 | C13 | H9 | 88.9° | 60.0° |
| O1 | C14 | C13 | C12 | 28.9° | 0.0° |
| O1 | C14 | C13 | H8 | 149.2° | 120.0° |
| O1 | C14 | C13 | H9 | 91.4° | 120.0° |
| O1 | C14 | N6 | H13 | 153.6° | 174.7° |
| C14 | C13 | C12 | H8 | 120.3° | 120.0° |
| C14 | C13 | C12 | H9 | 120.3° | 120.0° |
| C14 | C13 | C12 | C2 | 86.4° | 85.0° |
| C14 | C13 | C12 | C10 | 92.0° | 95.0° |
| C14 | C13 | H8 | H9 | 119.1° | 120.0° |
| C13 | C14 | N6 | H13 | 26.1° | 5.3° |
| C13 | C12 | C2 | C1 | 2.2° | 0.0° |
| C13 | C12 | C2 | C10 | 178.5° | 180.0° |
| C13 | C12 | C2 | N1 | 179.6° | 180.0° |
| C13 | C12 | C10 | C11 | 0.3° | 0.0° |
| C13 | C12 | C10 | N5 | 178.4° | 180.0° |
| C12 | C13 | H8 | H9 | 119.1° | 120.0° |
| C1 | C2 | C12 | N1 | 178.2° | 180.0° |
| C1 | C2 | C12 | C10 | 179.3° | 180.0° |
| C1 | C2 | N1 | C3 | 179.5° | 180.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C12 | C10 | C11 | 178.2° | 180.0° |
| C2 | C12 | C10 | N5 | 0.0° | 0.0° |
| C12 | C2 | N1 | C3 | 1.2° | 0.0° |
| C2 | C12 | C13 | H8 | 33.9° | 155.0° |
| C2 | C12 | C13 | H9 | 153.3° | 35.0° |
| C12 | C2 | C1 | H10 | 178.3° | 89.9° |
| C12 | C2 | C1 | H11 | 61.7° | 150.0° |
| C12 | C2 | C1 | H12 | 58.3° | 30.0° |
| C10 | C12 | C2 | N1 | 1.1° | 0.0° |
| C12 | C10 | C11 | N5 | 178.1° | 180.0° |
| C12 | C10 | N5 | C3 | 1.0° | 0.0° |
| C12 | C10 | N5 | N4 | 178.4° | 179.7° |
| C12 | C10 | C11 | H2 | 88.9° | 180.0° |
| C12 | C10 | C11 | H3 | 151.1° | 59.9° |
| C12 | C10 | C11 | H4 | 31.1° | 60.1° |
| C10 | C12 | C13 | H8 | 147.6° | 25.0° |
| C10 | C12 | C13 | H9 | 28.3° | 145.0° |
| C2 | N1 | C3 | N5 | 0.2° | 0.0° |
| C2 | N1 | C3 | N2 | 178.6° | 180.0° |
| N1 | C2 | C1 | H10 | 0.0° | 90.1° |
| N1 | C2 | C1 | H11 | 120.0° | 30.0° |
| N1 | C2 | C1 | H12 | 120.0° | 150.0° |
| C11 | C10 | N5 | C3 | 179.3° | 180.0° |
| C11 | C10 | N5 | N4 | 0.1° | 0.3° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | N5 | C3 | N1 | 0.9° | 0.0° |
| C10 | N5 | C3 | N4 | 179.5° | 179.8° |
| C10 | N5 | C3 | N2 | 180.0° | 180.0° |
| C10 | N5 | N4 | C4 | 179.9° | 179.9° |
| N5 | C10 | C11 | H2 | 89.2° | 0.0° |
| N5 | C10 | C11 | H3 | 30.8° | 120.0° |
| N5 | C10 | C11 | H4 | 150.8° | 120.0° |
| N1 | C3 | N5 | N2 | 179.0° | 180.0° |
| N1 | C3 | N5 | N4 | 178.6° | 179.8° |
| N1 | C3 | N2 | C4 | 178.6° | 180.0° |
| C3 | N5 | N4 | C4 | 0.4° | 0.4° |
| N5 | C3 | N2 | C4 | 0.3° | 0.0° |
| N4 | N5 | C3 | N2 | 0.5° | 0.2° |
| N5 | N4 | C4 | N2 | 0.2° | 0.4° |
| N5 | N4 | C4 | C5 | 178.9° | 179.9° |
| C3 | N2 | C4 | N4 | 0.1° | 0.2° |
| C3 | N2 | C4 | C5 | 179.2° | 180.0° |
| N4 | C4 | N2 | C5 | 179.1° | 179.8° |
| N4 | C4 | C5 | C9 | 11.0° | 0.3° |
| N4 | C4 | C5 | C6 | 169.3° | 180.0° |
| N2 | C4 | C5 | C9 | 168.0° | 180.0° |
| N2 | C4 | C5 | C6 | 11.7° | 0.3° |
| C4 | C5 | C9 | C6 | 179.7° | 179.7° |
| C4 | C5 | C9 | N3 | 178.7° | 179.7° |
| C4 | C5 | C6 | C7 | 178.1° | 180.0° |
| C4 | C5 | C6 | H1 | 2.0° | 0.1° |
| C4 | C5 | C9 | H7 | 1.4° | 0.0° |
| C5 | C9 | N3 | H7 | 180.0° | 179.7° |
| C9 | C5 | C6 | C7 | 2.2° | 0.3° |
| C5 | C9 | N3 | C8 | 0.2° | 0.5° |
| C9 | C5 | C6 | H1 | 177.8° | 179.8° |
| C6 | C5 | C9 | N3 | 1.6° | 0.5° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | H5 | 178.9° | 180.0° |
| C6 | C5 | C9 | H7 | 178.4° | 179.8° |
| C9 | N3 | C8 | C7 | 1.5° | 0.3° |
| C9 | N3 | C8 | H6 | 178.5° | 179.8° |
| C6 | C7 | C8 | N3 | 0.9° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 179.2° | 180.0° |
| N3 | C8 | C7 | H6 | 180.0° | 180.0° |
| N3 | C8 | C7 | H5 | 179.1° | 180.0° |
| C8 | N3 | C9 | H7 | 179.8° | 179.8° |
| C8 | C7 | C6 | H1 | 178.9° | 180.0° |
| H1 | C6 | C7 | H5 | 1.1° | 0.1° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 0.8° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C16 | C17 | H15 | 0.3° | 0.0° |
| H15 | C17 | C18 | H16 | 0.5° | 0.0° |
