QOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | N6 | sing | 1.47Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C7 | N6 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N6 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.50Å | |
| C19 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.34Å | Aromatic |
| C10 | C26 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C18 | sing | 1.51Å | 1.48Å | |
| C23 | F24 | sing | 1.40Å | 1.36Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C18 | N17 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.79Å | |
| N15 | N20 | sing | 1.40Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.32Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.34Å | 1.36Å | Aromatic |
| C16 | N22 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.36Å | Aromatic |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N6 | 110.2° | 109.5° |
| C5 | C4 | C3 | 113.2° | 109.2° |
| C5 | C4 | H9 | 108.5° | 109.5° |
| C5 | C4 | H10 | 108.5° | 109.5° |
| C4 | C5 | H11 | 109.3° | 109.5° |
| C4 | C5 | H12 | 109.3° | 109.4° |
| C5 | N6 | C7 | 112.1° | 111.0° |
| C5 | N6 | C1 | 107.3° | 111.2° |
| N6 | C5 | H11 | 109.3° | 109.5° |
| N6 | C5 | H12 | 109.3° | 109.6° |
| C4 | C3 | C2 | 109.3° | 109.2° |
| C4 | C3 | H7 | 109.5° | 109.5° |
| C4 | C3 | H8 | 109.5° | 109.6° |
| C3 | C4 | H9 | 108.5° | 109.5° |
| C3 | C4 | H10 | 108.5° | 109.6° |
| N6 | C7 | C8 | 114.5° | 109.5° |
| C7 | N6 | C1 | 113.9° | 111.0° |
| N6 | C7 | H14 | 108.2° | 109.5° |
| N6 | C7 | H15 | 108.2° | 109.5° |
| C7 | C8 | C9 | 119.8° | 120.8° |
| C7 | C8 | C13 | 122.2° | 120.8° |
| C8 | C7 | H14 | 108.2° | 109.5° |
| C8 | C7 | H15 | 108.2° | 109.5° |
| C3 | C2 | C1 | 108.7° | 109.3° |
| C3 | C2 | C14 | 115.6° | 109.5° |
| C3 | C2 | H4 | 106.9° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.6° |
| N6 | C1 | C2 | 106.9° | 109.5° |
| N6 | C1 | H5 | 110.1° | 109.5° |
| N6 | C1 | H6 | 110.1° | 109.5° |
| C1 | C2 | C14 | 110.9° | 109.5° |
| C1 | C2 | H4 | 106.8° | 109.5° |
| C2 | C1 | H5 | 110.1° | 109.5° |
| C2 | C1 | H6 | 110.1° | 109.4° |
| C9 | C8 | C13 | 118.1° | 118.5° |
| C8 | C9 | C10 | 120.5° | 119.2° |
| C8 | C9 | H17 | 119.7° | 120.4° |
| C8 | C13 | C12 | 119.2° | 119.2° |
| C8 | C13 | H16 | 120.4° | 120.4° |
| C9 | C10 | C26 | 123.0° | 119.6° |
| C9 | C10 | N11 | 119.3° | 120.8° |
| C10 | C9 | H17 | 119.8° | 120.4° |
| C2 | C14 | C19 | 125.6° | 120.5° |
| C2 | C14 | N15 | 117.9° | 120.5° |
| C14 | C2 | H4 | 107.4° | 109.5° |
| C14 | C19 | C18 | 119.5° | 119.3° |
| C19 | C14 | N15 | 116.5° | 119.0° |
| C14 | C19 | H2 | 120.2° | 120.4° |
| C19 | C18 | C23 | 121.2° | 119.9° |
| C19 | C18 | N17 | 121.2° | 120.3° |
| C18 | C19 | H2 | 120.2° | 120.4° |
| C13 | C12 | N11 | 121.6° | 120.7° |
| C13 | C12 | CL1 | 120.8° | 119.7° |
| C12 | C13 | H16 | 120.4° | 120.4° |
| C14 | N15 | N20 | 124.9° | 133.3° |
| C14 | N15 | C16 | 122.4° | 120.3° |
| C26 | C10 | N11 | 117.6° | 119.7° |
| C10 | C26 | H18 | 109.5° | 109.5° |
| C10 | C26 | H19 | 109.5° | 109.4° |
| C10 | C26 | H20 | 109.5° | 109.5° |
| C10 | N11 | C12 | 121.3° | 121.8° |
| C18 | C23 | F24 | 111.0° | 109.5° |
| C18 | C23 | F25 | 109.4° | 109.5° |
| C23 | C18 | N17 | 117.6° | 119.8° |
| C18 | C23 | H1 | 109.1° | 109.5° |
| F24 | C23 | F25 | 105.5° | 109.5° |
| F24 | C23 | H1 | 110.8° | 109.4° |
| F25 | C23 | H1 | 110.9° | 109.5° |
| C18 | N17 | C16 | 116.2° | 120.9° |
| N11 | C12 | CL1 | 117.6° | 119.7° |
| N20 | N15 | C16 | 112.7° | 106.4° |
| N15 | N20 | C21 | 102.2° | 107.0° |
| N15 | C16 | N17 | 124.1° | 120.3° |
| N15 | C16 | N22 | 106.8° | 107.2° |
| N20 | C21 | N22 | 111.0° | 109.6° |
| N20 | C21 | H3 | 124.5° | 125.2° |
| N17 | C16 | N22 | 129.0° | 132.5° |
| C16 | N22 | C21 | 107.2° | 109.7° |
| N22 | C21 | H3 | 124.5° | 125.2° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H18 | C26 | H19 | 109.4° | 109.5° |
| H18 | C26 | H20 | 109.5° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N6 | H11 | 120.1° | 120.0° |
| C4 | C5 | N6 | H12 | 120.1° | 120.0° |
| C5 | C4 | C3 | H9 | 120.5° | 119.9° |
| C5 | C4 | C3 | H10 | 120.5° | 120.0° |
| C4 | C5 | N6 | C7 | 172.0° | 174.1° |
| C5 | C4 | C3 | C2 | 48.7° | 57.7° |
| C4 | C5 | N6 | C1 | 62.2° | 61.8° |
| C5 | C4 | C3 | H7 | 71.2° | 177.5° |
| C5 | C4 | C3 | H8 | 168.7° | 62.3° |
| C5 | C4 | H9 | H10 | 118.3° | 120.1° |
| C4 | C5 | H11 | H12 | 119.7° | 119.9° |
| N6 | C5 | C4 | C3 | 52.1° | 59.2° |
| C5 | N6 | C7 | C1 | 122.2° | 124.2° |
| C5 | N6 | C7 | C8 | 171.6° | 66.0° |
| C5 | N6 | C1 | C2 | 70.4° | 61.8° |
| C5 | N6 | C1 | H5 | 170.0° | 58.3° |
| C5 | N6 | C1 | H6 | 49.2° | 178.2° |
| N6 | C5 | C4 | H9 | 172.7° | 60.7° |
| N6 | C5 | C4 | H10 | 68.4° | 179.2° |
| N6 | C5 | H11 | H12 | 119.6° | 120.1° |
| C5 | N6 | C7 | H14 | 50.9° | 54.0° |
| C5 | N6 | C7 | H15 | 67.6° | 173.9° |
| C4 | C3 | C2 | H7 | 120.0° | 119.8° |
| C4 | C3 | C2 | H8 | 120.0° | 120.0° |
| C4 | C3 | C2 | C1 | 55.9° | 57.7° |
| C4 | C3 | C2 | C14 | 178.6° | 177.6° |
| C4 | C3 | C2 | H4 | 59.1° | 62.3° |
| C4 | C3 | H7 | H8 | 120.1° | 120.2° |
| C3 | C4 | H9 | H10 | 118.3° | 120.2° |
| C3 | C4 | C5 | H11 | 172.2° | 179.2° |
| C3 | C4 | C5 | H12 | 68.0° | 60.9° |
| N6 | C7 | C8 | H14 | 120.7° | 120.0° |
| N6 | C7 | C8 | H15 | 120.7° | 120.0° |
| C7 | N6 | C1 | C2 | 164.8° | 174.2° |
| N6 | C7 | C8 | C9 | 158.6° | 90.0° |
| N6 | C7 | C8 | C13 | 21.3° | 89.7° |
| C7 | N6 | C1 | H5 | 45.2° | 65.8° |
| C7 | N6 | C1 | H6 | 75.6° | 54.2° |
| C7 | N6 | C5 | H11 | 51.9° | 54.1° |
| C7 | N6 | C5 | H12 | 67.9° | 65.8° |
| N6 | C7 | H14 | H15 | 117.7° | 120.0° |
| C8 | C7 | N6 | C1 | 66.2° | 169.8° |
| C7 | C8 | C9 | C13 | 179.9° | 179.8° |
| C7 | C8 | C9 | C10 | 179.7° | 179.9° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C8 | C7 | H14 | H15 | 117.7° | 120.0° |
| C7 | C8 | C13 | H16 | 0.1° | 0.0° |
| C7 | C8 | C9 | H17 | 0.4° | 0.1° |
| C3 | C2 | C1 | N6 | 67.9° | 59.2° |
| C3 | C2 | C1 | C14 | 128.2° | 119.9° |
| C3 | C2 | C1 | H4 | 115.1° | 120.0° |
| C3 | C2 | C14 | H4 | 119.3° | 120.1° |
| C3 | C2 | C14 | C19 | 22.4° | 120.2° |
| C3 | C2 | C14 | N15 | 157.4° | 59.9° |
| C3 | C2 | C1 | H5 | 172.5° | 60.8° |
| C3 | C2 | C1 | H6 | 51.7° | 179.2° |
| C2 | C3 | H7 | H8 | 120.0° | 120.1° |
| C2 | C3 | C4 | H9 | 169.3° | 62.2° |
| C2 | C3 | C4 | H10 | 71.8° | 177.7° |
| N6 | C1 | C2 | H5 | 119.6° | 120.0° |
| N6 | C1 | C2 | H6 | 119.6° | 120.0° |
| N6 | C1 | C2 | C14 | 163.9° | 179.1° |
| N6 | C1 | C2 | H4 | 47.1° | 60.8° |
| N6 | C1 | H5 | H6 | 121.2° | 120.0° |
| C1 | N6 | C5 | H11 | 177.7° | 178.2° |
| C1 | N6 | C5 | H12 | 57.9° | 58.3° |
| C1 | N6 | C7 | H14 | 173.0° | 70.2° |
| C1 | N6 | C7 | H15 | 54.5° | 49.7° |
| C1 | C2 | C14 | H4 | 116.4° | 120.1° |
| C1 | C2 | C14 | C19 | 102.0° | 120.1° |
| C1 | C2 | C14 | N15 | 78.3° | 59.8° |
| C2 | C1 | H5 | H6 | 121.2° | 120.0° |
| C1 | C2 | C3 | H7 | 64.1° | 177.5° |
| C1 | C2 | C3 | H8 | 175.9° | 62.3° |
| C8 | C9 | C10 | H17 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.1° | 0.2° |
| C8 | C9 | C10 | C26 | 179.2° | 180.0° |
| C8 | C9 | C10 | N11 | 0.4° | 0.1° |
| C9 | C8 | C7 | H14 | 80.7° | 30.0° |
| C9 | C8 | C7 | H15 | 37.8° | 149.9° |
| C9 | C8 | C13 | H16 | 179.8° | 179.8° |
| C13 | C8 | C9 | C10 | 0.4° | 0.2° |
| C8 | C13 | C12 | H16 | 180.0° | 180.0° |
| C8 | C13 | C12 | N11 | 0.1° | 0.0° |
| C8 | C13 | C12 | CL1 | 179.3° | 180.0° |
| C13 | C8 | C7 | H14 | 99.4° | 150.3° |
| C13 | C8 | C7 | H15 | 142.1° | 30.3° |
| C13 | C8 | C9 | H17 | 179.6° | 179.7° |
| C9 | C10 | C26 | N11 | 178.8° | 179.9° |
| C9 | C10 | N11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C26 | H18 | 178.8° | 90.0° |
| C9 | C10 | C26 | H19 | 61.2° | 150.1° |
| C9 | C10 | C26 | H20 | 58.8° | 30.1° |
| C2 | C14 | C19 | N15 | 179.7° | 179.9° |
| C2 | C14 | C19 | C18 | 179.6° | 180.0° |
| C2 | C14 | N15 | N20 | 0.1° | 0.2° |
| C2 | C14 | N15 | C16 | 179.3° | 179.7° |
| C2 | C14 | C19 | H2 | 0.4° | 0.0° |
| C14 | C2 | C1 | H5 | 44.3° | 59.1° |
| C14 | C2 | C1 | H6 | 76.5° | 60.9° |
| C14 | C2 | C3 | H7 | 61.4° | 62.6° |
| C14 | C2 | C3 | H8 | 58.6° | 57.6° |
| C14 | C19 | C18 | H2 | 180.0° | 180.0° |
| C14 | C19 | C18 | C23 | 179.8° | 180.0° |
| C14 | C19 | C18 | N17 | 0.1° | 0.2° |
| C19 | C14 | N15 | N20 | 179.9° | 179.8° |
| C19 | C14 | N15 | C16 | 0.5° | 0.4° |
| C19 | C14 | C2 | H4 | 141.6° | 0.0° |
| C18 | C19 | C14 | N15 | 0.1° | 0.1° |
| C19 | C18 | C23 | N17 | 179.9° | 179.8° |
| C19 | C18 | C23 | F24 | 105.6° | 149.8° |
| C19 | C18 | C23 | F25 | 138.4° | 29.8° |
| C19 | C18 | N17 | C16 | 0.1° | 0.2° |
| C19 | C18 | C23 | H1 | 16.9° | 90.3° |
| C13 | C12 | N11 | C10 | 0.1° | 0.3° |
| C13 | C12 | N11 | CL1 | 179.4° | 180.0° |
| C14 | N15 | N20 | C16 | 179.4° | 179.5° |
| C14 | N15 | N20 | C21 | 179.8° | 179.6° |
| C14 | N15 | C16 | N17 | 0.7° | 0.4° |
| C14 | N15 | C16 | N22 | 179.4° | 179.6° |
| N15 | C14 | C19 | H2 | 179.9° | 180.0° |
| N15 | C14 | C2 | H4 | 38.1° | 180.0° |
| C26 | C10 | N11 | C12 | 179.0° | 179.8° |
| C26 | C10 | C9 | H17 | 0.8° | 0.1° |
| C10 | C26 | H18 | H19 | 120.0° | 120.0° |
| C10 | C26 | H18 | H20 | 120.0° | 120.0° |
| C10 | C26 | H19 | H20 | 120.0° | 120.0° |
| C10 | N11 | C12 | CL1 | 179.3° | 179.7° |
| N11 | C10 | C9 | H17 | 179.6° | 180.0° |
| N11 | C10 | C26 | H18 | 0.0° | 89.9° |
| N11 | C10 | C26 | H19 | 120.0° | 30.0° |
| N11 | C10 | C26 | H20 | 120.0° | 150.0° |
| C18 | C23 | F24 | F25 | 118.4° | 120.0° |
| C18 | C23 | F24 | H1 | 121.5° | 120.0° |
| C18 | C23 | F25 | H1 | 120.4° | 120.0° |
| C23 | C18 | N17 | C16 | 180.0° | 180.0° |
| C23 | C18 | C19 | H2 | 0.2° | 0.0° |
| F24 | C23 | F25 | H1 | 120.1° | 120.0° |
| F24 | C23 | C18 | N17 | 74.3° | 30.0° |
| F25 | C23 | C18 | N17 | 41.7° | 150.0° |
| C18 | N17 | C16 | N15 | 0.5° | 0.1° |
| C18 | N17 | C16 | N22 | 179.7° | 179.9° |
| N17 | C18 | C23 | H1 | 163.2° | 89.9° |
| N17 | C18 | C19 | H2 | 179.9° | 179.8° |
| N11 | C12 | C13 | H16 | 179.9° | 180.0° |
| CL1 | C12 | C13 | H16 | 0.7° | 0.0° |
| N20 | N15 | C16 | N17 | 179.9° | 180.0° |
| N20 | N15 | C16 | N22 | 0.0° | 0.0° |
| N15 | N20 | C21 | N22 | 0.6° | 0.0° |
| N15 | N20 | C21 | H3 | 179.3° | 179.9° |
| C16 | N15 | N20 | C21 | 0.4° | 0.0° |
| N15 | C16 | N17 | N22 | 179.8° | 180.0° |
| N15 | C16 | N22 | C21 | 0.4° | 0.0° |
| N20 | C21 | N22 | C16 | 0.7° | 0.0° |
| N20 | C21 | N22 | H3 | 180.0° | 179.9° |
| N17 | C16 | N22 | C21 | 179.5° | 180.0° |
| C16 | N22 | C21 | H3 | 179.3° | 180.0° |
| H4 | C2 | C1 | H5 | 72.5° | 179.2° |
| H4 | C2 | C1 | H6 | 166.7° | 59.2° |
| H4 | C2 | C3 | H7 | 179.1° | 57.6° |
| H4 | C2 | C3 | H8 | 60.9° | 177.7° |
| H7 | C3 | C4 | H9 | 49.3° | 57.6° |
| H7 | C3 | C4 | H10 | 168.2° | 62.5° |
| H8 | C3 | C4 | H9 | 70.8° | 177.8° |
| H8 | C3 | C4 | H10 | 48.1° | 57.7° |
| H9 | C4 | C5 | H11 | 67.2° | 59.3° |
| H9 | C4 | C5 | H12 | 52.6° | 179.1° |
| H10 | C4 | C5 | H11 | 51.7° | 60.8° |
| H10 | C4 | C5 | H12 | 171.5° | 59.1° |
| H18 | C26 | H19 | H20 | 120.0° | 120.0° |
