QD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C14 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C19 | sing | 1.40Å | 1.43Å | |
| N1 | C | sing | 1.35Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.6° | 119.5° |
| C9 | C10 | C11 | 120.6° | 121.1° |
| C9 | C10 | H3 | 119.7° | 119.5° |
| C10 | C9 | H17 | 119.7° | 120.3° |
| C9 | C8 | C7 | 123.3° | 122.0° |
| C9 | C8 | C13 | 119.1° | 119.3° |
| C8 | C9 | H17 | 119.7° | 120.2° |
| C10 | C11 | C12 | 120.6° | 120.9° |
| C11 | C10 | H3 | 119.7° | 119.4° |
| C10 | C11 | H16 | 119.7° | 119.6° |
| C8 | C7 | N3 | 124.2° | 120.2° |
| C7 | C8 | C13 | 117.6° | 118.7° |
| C8 | C7 | H2 | 117.9° | 119.9° |
| C7 | N3 | C6 | 117.5° | 122.9° |
| N3 | C7 | H2 | 117.9° | 119.9° |
| C8 | C13 | C12 | 118.1° | 119.6° |
| C8 | C13 | C5 | 118.1° | 118.2° |
| N3 | C6 | C5 | 125.0° | 121.6° |
| N3 | C6 | H1 | 117.5° | 119.2° |
| C11 | C12 | C13 | 121.0° | 119.5° |
| C11 | C12 | H15 | 119.5° | 120.2° |
| C12 | C11 | H16 | 119.7° | 119.5° |
| C12 | C13 | C5 | 123.8° | 122.2° |
| C13 | C12 | H15 | 119.5° | 120.3° |
| C13 | C5 | C6 | 117.5° | 118.5° |
| C13 | C5 | N2 | 118.4° | 120.8° |
| C6 | C5 | N2 | 124.0° | 120.7° |
| C5 | C6 | H1 | 117.5° | 119.3° |
| C5 | N2 | C4 | 127.5° | 120.0° |
| C5 | N2 | H14 | 116.2° | 120.0° |
| N2 | C4 | C3 | 114.4° | 120.0° |
| N2 | C4 | O1 | 123.4° | 120.0° |
| C4 | N2 | H14 | 116.3° | 120.0° |
| C3 | C4 | O1 | 122.2° | 120.0° |
| C4 | C3 | C2 | 110.5° | 109.2° |
| C4 | C3 | C14 | 109.8° | 109.3° |
| C4 | C3 | H9 | 108.3° | 109.3° |
| C3 | C2 | C1 | 109.8° | 109.0° |
| C2 | C3 | C14 | 111.3° | 110.5° |
| C2 | C3 | H9 | 108.3° | 109.2° |
| C3 | C2 | H10 | 109.4° | 109.5° |
| C3 | C2 | H11 | 109.4° | 109.6° |
| C2 | C1 | N1 | 111.0° | 108.0° |
| C1 | C2 | H10 | 109.4° | 109.4° |
| C1 | C2 | H11 | 109.3° | 109.6° |
| C2 | C1 | H12 | 109.1° | 109.8° |
| C2 | C1 | H13 | 109.1° | 109.8° |
| C3 | C14 | C15 | 119.4° | 118.9° |
| C3 | C14 | C19 | 121.6° | 121.5° |
| C14 | C3 | H9 | 108.5° | 109.3° |
| C1 | N1 | C19 | 120.8° | 118.8° |
| C1 | N1 | C | 119.5° | 120.6° |
| N1 | C1 | H12 | 109.1° | 109.5° |
| N1 | C1 | H13 | 109.1° | 109.9° |
| C15 | C14 | C19 | 118.9° | 119.6° |
| C14 | C15 | C16 | 119.9° | 120.3° |
| C14 | C15 | H4 | 120.1° | 119.8° |
| C14 | C19 | N1 | 119.1° | 120.9° |
| C14 | C19 | C18 | 120.1° | 120.0° |
| C15 | C16 | CL | 119.0° | 120.0° |
| C15 | C16 | C17 | 121.6° | 120.1° |
| C16 | C15 | H4 | 120.1° | 119.9° |
| C19 | N1 | C | 119.7° | 120.6° |
| N1 | C19 | C18 | 120.9° | 119.1° |
| N1 | C | O | 118.7° | 120.0° |
| N1 | C | N | 117.2° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.1° |
| C19 | C18 | H6 | 119.9° | 119.9° |
| CL | C16 | C17 | 119.4° | 119.9° |
| C16 | C17 | C18 | 119.2° | 119.9° |
| C16 | C17 | H5 | 120.4° | 120.1° |
| O | C | N | 124.0° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 119.9° |
| C18 | C17 | H5 | 120.4° | 120.1° |
| C17 | C18 | H6 | 119.8° | 120.0° |
| H7 | N | H8 | 120.0° | 120.1° |
| H10 | C2 | H11 | 109.5° | 109.7° |
| H12 | C1 | H13 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 178.9° | 180.0° |
| C10 | C9 | C8 | C13 | 1.0° | 0.1° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H16 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C13 | 179.8° | 179.9° |
| C9 | C8 | C7 | N3 | 179.3° | 180.0° |
| C9 | C8 | C13 | C12 | 1.4° | 0.1° |
| C9 | C8 | C13 | C5 | 178.6° | 180.0° |
| C9 | C8 | C7 | H2 | 0.6° | 0.0° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H15 | 179.7° | 180.0° |
| C11 | C10 | C9 | H17 | 179.9° | 180.0° |
| C8 | C7 | N3 | H2 | 180.0° | 180.0° |
| C8 | C7 | N3 | C6 | 0.2° | 0.0° |
| C7 | C8 | C13 | C12 | 178.5° | 180.0° |
| C7 | C8 | C13 | C5 | 1.5° | 0.1° |
| C7 | C8 | C9 | H17 | 1.1° | 0.0° |
| N3 | C7 | C8 | C13 | 0.8° | 0.1° |
| C7 | N3 | C6 | C5 | 0.5° | 0.0° |
| C7 | N3 | C6 | H1 | 179.5° | 180.0° |
| C8 | C13 | C12 | C11 | 0.8° | 0.0° |
| C8 | C13 | C12 | C5 | 180.0° | 179.9° |
| C8 | C13 | C5 | C6 | 1.3° | 0.1° |
| C8 | C13 | C5 | N2 | 174.8° | 180.0° |
| C13 | C8 | C7 | H2 | 179.2° | 180.0° |
| C8 | C13 | C12 | H15 | 179.2° | 179.9° |
| C13 | C8 | C9 | H17 | 179.1° | 179.9° |
| N3 | C6 | C5 | C13 | 0.3° | 0.0° |
| N3 | C6 | C5 | H1 | 180.0° | 180.0° |
| N3 | C6 | C5 | N2 | 175.5° | 180.0° |
| C6 | N3 | C7 | H2 | 179.8° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C5 | 179.2° | 179.9° |
| C12 | C11 | C10 | H3 | 179.2° | 180.0° |
| C12 | C13 | C5 | C6 | 178.7° | 180.0° |
| C12 | C13 | C5 | N2 | 5.2° | 0.1° |
| C13 | C12 | C11 | H16 | 179.7° | 180.0° |
| C13 | C5 | C6 | N2 | 175.9° | 179.9° |
| C13 | C5 | N2 | C4 | 90.9° | 153.1° |
| C13 | C5 | C6 | H1 | 179.7° | 180.0° |
| C13 | C5 | N2 | H14 | 89.1° | 26.9° |
| C5 | C13 | C12 | H15 | 0.8° | 0.0° |
| C6 | C5 | N2 | C4 | 84.9° | 27.0° |
| C6 | C5 | N2 | H14 | 95.0° | 153.1° |
| C5 | N2 | C4 | H14 | 180.0° | 179.9° |
| C5 | N2 | C4 | C3 | 177.0° | 178.1° |
| C5 | N2 | C4 | O1 | 2.7° | 1.9° |
| N2 | C5 | C6 | H1 | 4.5° | 0.0° |
| N2 | C4 | C3 | O1 | 179.7° | 180.0° |
| N2 | C4 | C3 | C2 | 80.9° | 142.1° |
| N2 | C4 | C3 | C14 | 156.0° | 96.9° |
| N2 | C4 | C3 | H9 | 37.6° | 22.7° |
| C4 | C3 | C2 | C14 | 122.3° | 120.3° |
| C4 | C3 | C2 | H9 | 118.5° | 119.5° |
| C4 | C3 | C2 | C1 | 71.0° | 171.6° |
| C4 | C3 | C14 | H9 | 118.2° | 119.6° |
| C4 | C3 | C14 | C15 | 79.9° | 39.3° |
| C4 | C3 | C14 | C19 | 97.0° | 141.0° |
| C4 | C3 | C2 | H10 | 49.1° | 51.9° |
| C4 | C3 | C2 | H11 | 169.0° | 68.5° |
| C3 | C4 | N2 | H14 | 3.0° | 1.9° |
| O1 | C4 | C3 | C2 | 98.8° | 37.9° |
| O1 | C4 | C3 | C14 | 24.3° | 83.1° |
| O1 | C4 | C3 | H9 | 142.6° | 157.4° |
| O1 | C4 | N2 | H14 | 177.3° | 178.2° |
| C3 | C2 | C1 | H10 | 120.1° | 119.8° |
| C3 | C2 | C1 | H11 | 120.1° | 119.9° |
| C2 | C3 | C14 | H9 | 119.1° | 120.2° |
| C3 | C2 | C1 | N1 | 56.8° | 63.0° |
| C2 | C3 | C14 | C15 | 157.4° | 159.6° |
| C2 | C3 | C14 | C19 | 25.7° | 20.8° |
| C3 | C2 | H10 | H11 | 119.9° | 120.3° |
| C3 | C2 | C1 | H12 | 63.4° | 56.3° |
| C3 | C2 | C1 | H13 | 177.1° | 177.2° |
| C1 | C2 | C3 | C14 | 51.3° | 51.3° |
| C2 | C1 | N1 | H12 | 120.2° | 119.5° |
| C2 | C1 | N1 | H13 | 120.3° | 119.8° |
| C2 | C1 | N1 | C19 | 36.6° | 44.3° |
| C2 | C1 | N1 | C | 145.3° | 135.4° |
| C1 | C2 | C3 | H9 | 170.5° | 69.0° |
| C1 | C2 | H10 | H11 | 119.8° | 120.3° |
| C2 | C1 | H12 | H13 | 119.3° | 120.8° |
| C3 | C14 | C15 | C19 | 177.0° | 179.7° |
| C3 | C14 | C15 | C16 | 174.7° | 179.6° |
| C3 | C14 | C19 | N1 | 4.0° | 0.6° |
| C3 | C14 | C19 | C18 | 175.2° | 179.5° |
| C3 | C14 | C15 | H4 | 5.3° | 0.5° |
| C14 | C3 | C2 | H10 | 171.3° | 68.4° |
| C14 | C3 | C2 | H11 | 68.8° | 171.2° |
| C1 | N1 | C19 | C14 | 9.6° | 13.3° |
| C1 | N1 | C19 | C | 178.1° | 179.8° |
| C1 | N1 | C19 | C18 | 169.6° | 166.7° |
| C1 | N1 | C | O | 82.4° | 177.7° |
| C1 | N1 | C | N | 95.5° | 2.3° |
| N1 | C1 | C2 | H10 | 176.9° | 56.8° |
| N1 | C1 | C2 | H11 | 63.2° | 177.1° |
| N1 | C1 | H12 | H13 | 119.3° | 120.8° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C19 | N1 | 179.1° | 179.7° |
| C15 | C14 | C19 | C18 | 1.7° | 0.2° |
| C14 | C15 | C16 | CL | 176.5° | 180.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.0° |
| C15 | C14 | C3 | H9 | 38.3° | 80.2° |
| C19 | C14 | C15 | C16 | 2.3° | 0.1° |
| C14 | C19 | N1 | C18 | 179.2° | 179.9° |
| C14 | C19 | N1 | C | 172.3° | 166.4° |
| C14 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C14 | C15 | H4 | 177.7° | 179.8° |
| C14 | C19 | C18 | H6 | 180.0° | 179.9° |
| C19 | C14 | C3 | H9 | 144.8° | 99.4° |
| C15 | C16 | CL | C17 | 177.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | H5 | 179.5° | 179.9° |
| C19 | N1 | C | O | 99.5° | 2.5° |
| C19 | N1 | C | N | 82.7° | 177.5° |
| N1 | C19 | C18 | C17 | 179.2° | 179.8° |
| N1 | C19 | C18 | H6 | 0.8° | 0.2° |
| C19 | N1 | C1 | H12 | 83.6° | 75.2° |
| C19 | N1 | C1 | H13 | 156.9° | 164.1° |
| C | N1 | C19 | C18 | 8.5° | 13.5° |
| N1 | C | O | N | 177.7° | 180.0° |
| N1 | C | N | H7 | 177.7° | 4.3° |
| N1 | C | N | H8 | 2.3° | 175.7° |
| C | N1 | C1 | H12 | 94.5° | 105.0° |
| C | N1 | C1 | H13 | 25.0° | 15.7° |
| C19 | C18 | C17 | C16 | 1.1° | 0.0° |
| C19 | C18 | C17 | H6 | 180.0° | 179.9° |
| C19 | C18 | C17 | H5 | 178.9° | 180.0° |
| CL | C16 | C17 | C18 | 178.2° | 179.9° |
| CL | C16 | C15 | H4 | 3.5° | 0.1° |
| CL | C16 | C17 | H5 | 1.8° | 0.1° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | H4 | 178.8° | 180.0° |
| C16 | C17 | C18 | H6 | 178.9° | 179.9° |
| O | C | N | H7 | 0.0° | 175.8° |
| O | C | N | H8 | 180.0° | 4.3° |
| C | N | H7 | H8 | 180.0° | 180.0° |
| H3 | C10 | C11 | H16 | 0.8° | 0.0° |
| H3 | C10 | C9 | H17 | 0.2° | 0.0° |
| H5 | C17 | C18 | H6 | 1.1° | 0.1° |
| H9 | C3 | C2 | H10 | 69.4° | 171.3° |
| H9 | C3 | C2 | H11 | 50.5° | 51.0° |
| H10 | C2 | C1 | H12 | 56.7° | 176.1° |
| H10 | C2 | C1 | H13 | 62.8° | 63.1° |
| H11 | C2 | C1 | H12 | 176.6° | 63.6° |
| H11 | C2 | C1 | H13 | 57.0° | 57.3° |
| H15 | C12 | C11 | H16 | 0.3° | 0.1° |
