QRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.46Å | 1.44Å | |
| N | C1 | sing | 1.38Å | 1.34Å | |
| N1 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| N4 | C18 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | |
| C18 | N2 | sing | 1.37Å | 1.39Å | |
| C4 | C5 | doub | 1.37Å | 1.36Å | |
| CL | C12 | sing | 1.74Å | 1.72Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| N2 | C13 | sing | 1.35Å | 1.40Å | |
| C5 | C13 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C13 | O | doub | 1.22Å | 1.24Å | |
| C12 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.45Å | |
| C10 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| F | C9 | sing | 1.40Å | 1.24Å | |
| C9 | F2 | sing | 1.40Å | 1.31Å | |
| C9 | F1 | sing | 1.40Å | 1.30Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.8° | 120.0° |
| C | N | H15 | 106.1° | 120.0° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| N | C1 | N1 | 116.9° | 118.8° |
| N | C1 | N4 | 116.3° | 118.8° |
| C1 | N | H15 | 106.0° | 120.0° |
| C1 | N1 | C2 | 116.0° | 121.2° |
| N1 | C1 | N4 | 126.8° | 122.4° |
| N1 | C2 | C3 | 123.0° | 118.6° |
| N1 | C2 | H6 | 118.5° | 120.7° |
| C1 | N4 | C18 | 115.5° | 120.5° |
| C2 | C3 | C18 | 115.3° | 118.6° |
| C2 | C3 | C4 | 126.3° | 121.3° |
| C3 | C2 | H6 | 118.5° | 120.7° |
| N4 | C18 | C3 | 123.5° | 118.7° |
| N4 | C18 | N2 | 117.2° | 120.9° |
| C18 | C3 | C4 | 118.4° | 120.2° |
| C3 | C18 | N2 | 119.4° | 120.4° |
| C3 | C4 | C5 | 122.8° | 119.0° |
| C3 | C4 | H5 | 118.6° | 120.5° |
| C18 | N2 | C14 | 119.0° | 119.7° |
| C18 | N2 | C13 | 123.5° | 120.7° |
| C4 | C5 | C13 | 119.3° | 119.4° |
| C4 | C5 | C6 | 121.9° | 120.3° |
| C5 | C4 | H5 | 118.6° | 120.5° |
| CL | C12 | C6 | 120.8° | 120.1° |
| CL | C12 | C11 | 117.2° | 120.0° |
| C14 | N2 | C13 | 117.5° | 119.7° |
| N2 | C14 | C15 | 111.6° | 109.5° |
| N2 | C14 | H7 | 108.9° | 109.5° |
| N2 | C14 | H8 | 108.9° | 109.5° |
| N2 | C13 | C5 | 116.6° | 120.3° |
| N2 | C13 | O | 119.0° | 119.8° |
| C13 | C5 | C6 | 118.8° | 120.3° |
| C5 | C13 | O | 124.3° | 119.8° |
| C5 | C6 | C12 | 121.3° | 120.2° |
| C5 | C6 | C7 | 121.2° | 120.1° |
| C14 | C15 | C16 | 113.1° | 109.5° |
| C15 | C14 | H7 | 108.9° | 109.5° |
| C15 | C14 | H8 | 108.9° | 109.4° |
| C14 | C15 | H9 | 108.6° | 109.5° |
| C14 | C15 | H10 | 108.6° | 109.5° |
| C6 | C12 | C11 | 121.9° | 119.9° |
| C12 | C6 | C7 | 117.4° | 119.7° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C12 | C11 | H19 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.7° | 119.8° |
| C6 | C7 | H1 | 119.7° | 120.1° |
| C15 | C16 | C17 | 109.0° | 109.5° |
| C16 | C15 | H9 | 108.6° | 109.5° |
| C16 | C15 | H10 | 108.6° | 109.5° |
| C15 | C16 | H11 | 109.6° | 109.5° |
| C15 | C16 | H12 | 109.6° | 109.5° |
| C16 | C17 | N3 | 113.9° | 109.5° |
| C17 | C16 | H11 | 109.6° | 109.5° |
| C17 | C16 | H12 | 109.6° | 109.4° |
| C16 | C17 | H13 | 108.3° | 109.5° |
| C16 | C17 | H14 | 108.4° | 109.5° |
| C11 | C10 | C8 | 120.5° | 120.3° |
| C10 | C11 | H19 | 120.0° | 119.9° |
| C11 | C10 | H20 | 119.8° | 119.9° |
| C7 | C8 | C10 | 119.5° | 120.2° |
| C7 | C8 | C9 | 121.5° | 119.9° |
| C8 | C7 | H1 | 119.7° | 120.0° |
| C17 | N3 | H2 | 109.5° | 111.0° |
| C17 | N3 | H3 | 109.4° | 111.0° |
| N3 | C17 | H13 | 108.4° | 109.5° |
| N3 | C17 | H14 | 108.3° | 109.5° |
| C10 | C8 | C9 | 118.9° | 119.9° |
| C8 | C10 | H20 | 119.8° | 119.8° |
| C8 | C9 | F | 111.3° | 109.4° |
| C8 | C9 | F2 | 113.6° | 109.5° |
| C8 | C9 | F1 | 112.9° | 109.5° |
| F | C9 | F2 | 104.2° | 109.4° |
| F | C9 | F1 | 110.6° | 109.5° |
| F2 | C9 | F1 | 103.6° | 109.5° |
| H2 | N3 | H3 | 109.5° | 111.0° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H15 | 121.9° | 179.9° |
| C | N | C1 | N1 | 178.5° | 0.0° |
| C | N | C1 | N4 | 2.9° | 180.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.1° |
| N | C1 | N1 | N4 | 178.5° | 180.0° |
| N | C1 | N1 | C2 | 176.2° | 180.0° |
| N | C1 | N4 | C18 | 177.5° | 180.0° |
| C1 | N | C | H16 | 180.0° | 60.0° |
| C1 | N | C | H17 | 60.0° | 60.0° |
| C1 | N | C | H18 | 60.0° | 180.0° |
| C1 | N1 | C2 | C3 | 2.2° | 0.0° |
| N1 | C1 | N4 | C18 | 1.0° | 0.0° |
| C1 | N1 | C2 | H6 | 177.9° | 180.0° |
| N1 | C1 | N | H15 | 59.7° | 180.0° |
| C2 | N1 | C1 | N4 | 2.2° | 0.0° |
| N1 | C2 | C3 | H6 | 180.0° | 179.9° |
| N1 | C2 | C3 | C18 | 1.0° | 0.1° |
| N1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | N4 | C18 | C3 | 0.3° | 0.0° |
| C1 | N4 | C18 | N2 | 179.0° | 179.9° |
| N4 | C1 | N | H15 | 118.9° | 0.1° |
| C2 | C3 | C18 | N4 | 0.3° | 0.1° |
| C2 | C3 | C18 | C4 | 179.8° | 180.0° |
| C2 | C3 | C18 | N2 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C2 | C3 | C4 | H5 | 0.6° | 0.1° |
| N4 | C18 | C3 | N2 | 179.3° | 179.9° |
| N4 | C18 | C3 | C4 | 179.9° | 180.0° |
| N4 | C18 | N2 | C14 | 1.0° | 0.1° |
| N4 | C18 | N2 | C13 | 179.4° | 179.9° |
| C18 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C18 | N2 | C14 | 178.3° | 180.0° |
| C3 | C18 | N2 | C13 | 1.2° | 0.0° |
| C18 | C3 | C4 | H5 | 179.6° | 180.0° |
| C18 | C3 | C2 | H6 | 179.0° | 180.0° |
| C4 | C3 | C18 | N2 | 0.8° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C13 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 178.6° | 179.9° |
| C4 | C3 | C2 | H6 | 1.2° | 0.0° |
| C18 | N2 | C14 | C13 | 179.6° | 180.0° |
| C18 | N2 | C13 | C5 | 1.1° | 0.1° |
| C18 | N2 | C14 | C15 | 88.0° | 90.0° |
| C18 | N2 | C13 | O | 180.0° | 179.9° |
| C18 | N2 | C14 | H7 | 151.8° | 30.0° |
| C18 | N2 | C14 | H8 | 32.4° | 150.0° |
| C4 | C5 | C13 | N2 | 0.6° | 0.1° |
| C4 | C5 | C13 | C6 | 178.8° | 179.8° |
| C4 | C5 | C13 | O | 179.4° | 179.9° |
| C4 | C5 | C6 | C12 | 93.4° | 104.8° |
| C4 | C5 | C6 | C7 | 87.7° | 75.1° |
| CL | C12 | C6 | C5 | 3.4° | 0.0° |
| CL | C12 | C6 | C11 | 177.5° | 180.0° |
| CL | C12 | C6 | C7 | 177.7° | 179.9° |
| CL | C12 | C11 | C10 | 177.7° | 179.7° |
| CL | C12 | C11 | H19 | 2.3° | 0.0° |
| C14 | N2 | C13 | C5 | 178.5° | 180.0° |
| N2 | C14 | C15 | H7 | 120.3° | 120.0° |
| N2 | C14 | C15 | H8 | 120.3° | 120.0° |
| C14 | N2 | C13 | O | 0.4° | 0.1° |
| N2 | C14 | C15 | C16 | 172.2° | 180.0° |
| N2 | C14 | H7 | H8 | 119.0° | 120.0° |
| N2 | C14 | C15 | H9 | 51.7° | 60.0° |
| N2 | C14 | C15 | H10 | 67.2° | 60.0° |
| N2 | C13 | C5 | O | 178.8° | 180.0° |
| N2 | C13 | C5 | C6 | 178.3° | 179.9° |
| C13 | N2 | C14 | C15 | 92.4° | 90.0° |
| C13 | N2 | C14 | H7 | 27.8° | 150.0° |
| C13 | N2 | C14 | H8 | 147.2° | 30.0° |
| C13 | C5 | C6 | C12 | 85.4° | 75.0° |
| C13 | C5 | C6 | C7 | 93.5° | 105.1° |
| C13 | C5 | C4 | H5 | 179.7° | 180.0° |
| C6 | C5 | C13 | O | 0.6° | 0.1° |
| C5 | C6 | C12 | C7 | 178.9° | 179.9° |
| C5 | C6 | C12 | C11 | 179.1° | 180.0° |
| C5 | C6 | C7 | C8 | 178.4° | 180.0° |
| C5 | C6 | C7 | H1 | 1.6° | 0.4° |
| C6 | C5 | C4 | H5 | 1.5° | 0.2° |
| C14 | C15 | C16 | H9 | 120.5° | 120.0° |
| C14 | C15 | C16 | H10 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 177.4° | 180.0° |
| C15 | C14 | H7 | H8 | 119.0° | 119.9° |
| C14 | C15 | H9 | H10 | 118.4° | 120.0° |
| C14 | C15 | C16 | H11 | 62.6° | 60.0° |
| C14 | C15 | C16 | H12 | 57.5° | 60.0° |
| C6 | C12 | C11 | C10 | 0.1° | 0.3° |
| C12 | C6 | C7 | C8 | 0.5° | 0.1° |
| C12 | C6 | C7 | H1 | 179.5° | 179.7° |
| C6 | C12 | C11 | H19 | 179.9° | 180.0° |
| C11 | C12 | C6 | C7 | 0.2° | 0.1° |
| C12 | C11 | C10 | H19 | 180.0° | 179.7° |
| C12 | C11 | C10 | C8 | 0.7° | 0.6° |
| C12 | C11 | C10 | H20 | 179.4° | 180.0° |
| C6 | C7 | C8 | H1 | 180.0° | 179.6° |
| C6 | C7 | C8 | C10 | 1.3° | 0.4° |
| C6 | C7 | C8 | C9 | 177.0° | 179.7° |
| C15 | C16 | C17 | H11 | 119.9° | 120.0° |
| C15 | C16 | C17 | H12 | 119.9° | 120.0° |
| C15 | C16 | C17 | N3 | 116.9° | 180.0° |
| C16 | C15 | C14 | H7 | 67.5° | 60.0° |
| C16 | C15 | C14 | H8 | 51.9° | 60.0° |
| C16 | C15 | H9 | H10 | 118.4° | 120.0° |
| C15 | C16 | H11 | H12 | 120.2° | 120.0° |
| C15 | C16 | C17 | H13 | 122.5° | 60.0° |
| C15 | C16 | C17 | H14 | 3.8° | 60.0° |
| C16 | C17 | N3 | H13 | 120.6° | 120.0° |
| C16 | C17 | N3 | H14 | 120.6° | 120.0° |
| C16 | C17 | N3 | H2 | 180.0° | 56.1° |
| C16 | C17 | N3 | H3 | 60.0° | 180.0° |
| C17 | C16 | C15 | H9 | 56.9° | 60.0° |
| C17 | C16 | C15 | H10 | 62.0° | 60.0° |
| C17 | C16 | H11 | H12 | 120.2° | 119.9° |
| C16 | C17 | H13 | H14 | 118.0° | 120.0° |
| C11 | C10 | C8 | C7 | 1.3° | 0.6° |
| C11 | C10 | C8 | H20 | 180.0° | 179.4° |
| C11 | C10 | C8 | C9 | 176.9° | 179.4° |
| C7 | C8 | C10 | C9 | 178.3° | 180.0° |
| C7 | C8 | C9 | F | 49.1° | 150.0° |
| C7 | C8 | C9 | F2 | 166.3° | 90.0° |
| C7 | C8 | C9 | F1 | 76.1° | 30.0° |
| C7 | C8 | C10 | H20 | 178.7° | 180.0° |
| C17 | N3 | H2 | H3 | 120.0° | 123.9° |
| N3 | C17 | C16 | H11 | 3.1° | 60.0° |
| N3 | C17 | C16 | H12 | 123.2° | 60.0° |
| N3 | C17 | H13 | H14 | 118.0° | 120.0° |
| C10 | C8 | C9 | F | 132.6° | 30.0° |
| C10 | C8 | C9 | F2 | 15.4° | 90.0° |
| C10 | C8 | C9 | F1 | 102.2° | 150.0° |
| C10 | C8 | C7 | H1 | 178.7° | 180.0° |
| C8 | C10 | C11 | H19 | 179.4° | 179.7° |
| C8 | C9 | F | F2 | 122.8° | 120.0° |
| C8 | C9 | F | F1 | 126.4° | 120.0° |
| C8 | C9 | F2 | F1 | 122.9° | 120.0° |
| C9 | C8 | C7 | H1 | 3.0° | 0.0° |
| C9 | C8 | C10 | H20 | 3.0° | 0.0° |
| F | C9 | F2 | F1 | 115.8° | 120.0° |
| H2 | N3 | C17 | H13 | 59.4° | 176.1° |
| H2 | N3 | C17 | H14 | 59.4° | 64.0° |
| H3 | N3 | C17 | H13 | 179.4° | 59.9° |
| H3 | N3 | C17 | H14 | 60.6° | 60.0° |
| H7 | C14 | C15 | H9 | 172.0° | 180.0° |
| H7 | C14 | C15 | H10 | 53.1° | 60.0° |
| H8 | C14 | C15 | H9 | 68.6° | 60.0° |
| H8 | C14 | C15 | H10 | 172.5° | 180.0° |
| H9 | C15 | C16 | H11 | 176.8° | 180.0° |
| H9 | C15 | C16 | H12 | 63.0° | 60.0° |
| H10 | C15 | C16 | H11 | 57.9° | 60.0° |
| H10 | C15 | C16 | H12 | 178.1° | 180.0° |
| H11 | C16 | C17 | H13 | 117.6° | 60.1° |
| H11 | C16 | C17 | H14 | 123.7° | NaN° |
| H12 | C16 | C17 | H13 | 2.6° | 180.0° |
| H12 | C16 | C17 | H14 | 116.1° | 60.1° |
| H15 | N | C | H16 | 58.1° | 120.1° |
| H15 | N | C | H17 | 61.9° | 120.0° |
| H15 | N | C | H18 | 178.2° | 0.1° |
| H16 | C | H17 | H18 | 120.0° | 119.9° |
| H19 | C11 | C10 | H20 | 0.6° | 0.3° |
