D4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N2 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C17 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C17 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C4 | F | sing | 1.35Å | 1.36Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.47Å | |
| C13 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.45Å | 1.44Å | Aromatic |
| N1 | C12 | sing | 1.38Å | 1.35Å | |
| C6 | S | sing | 1.75Å | 1.75Å | Aromatic |
| C8 | C12 | doub | 1.42Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | N | sing | 1.32Å | 1.35Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| N | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.47Å | 1.50Å | |
| C18 | O | doub | 1.22Å | 1.26Å | |
| C18 | N3 | sing | 1.35Å | 1.33Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 120.5° | 120.2° |
| C | C5 | C4 | 117.8° | 120.2° |
| C | C5 | H14 | 121.1° | 119.9° |
| C5 | C | H15 | 119.8° | 119.9° |
| C | C1 | C2 | 120.4° | 119.9° |
| C | C1 | H1 | 119.8° | 120.0° |
| C1 | C | H15 | 119.7° | 119.9° |
| N2 | C16 | C15 | 110.6° | 109.5° |
| C16 | N2 | C17 | 111.8° | 111.2° |
| N2 | C16 | H10 | 109.2° | 109.4° |
| N2 | C16 | H11 | 109.2° | 109.4° |
| C16 | N2 | H19 | 108.9° | 110.9° |
| C16 | C15 | C14 | 110.6° | 109.3° |
| C16 | C15 | H8 | 109.2° | 109.5° |
| C16 | C15 | H9 | 109.2° | 109.5° |
| C15 | C16 | H10 | 109.2° | 109.5° |
| C15 | C16 | H11 | 109.2° | 109.5° |
| C5 | C4 | F | 118.4° | 119.9° |
| C5 | C4 | C3 | 123.5° | 120.2° |
| C4 | C5 | H14 | 121.1° | 119.9° |
| C1 | C2 | C3 | 119.2° | 119.8° |
| C1 | C2 | C6 | 120.8° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.1° |
| N2 | C17 | C13 | 112.6° | 109.5° |
| N2 | C17 | H17 | 108.7° | 109.4° |
| N2 | C17 | H18 | 108.7° | 109.5° |
| C17 | N2 | H19 | 108.9° | 111.0° |
| C15 | C14 | C13 | 111.2° | 109.1° |
| C15 | C14 | H6 | 109.1° | 109.5° |
| C15 | C14 | H7 | 109.0° | 109.5° |
| C14 | C15 | H8 | 109.2° | 109.5° |
| C14 | C15 | H9 | 109.2° | 109.5° |
| C17 | C13 | C14 | 110.1° | 109.3° |
| C17 | C13 | N1 | 109.1° | 109.5° |
| C17 | C13 | H5 | 108.6° | 109.6° |
| C13 | C17 | H17 | 108.7° | 109.5° |
| C13 | C17 | H18 | 108.7° | 109.4° |
| C14 | C13 | N1 | 110.9° | 109.5° |
| C14 | C13 | H5 | 108.6° | 109.5° |
| C13 | C14 | H6 | 109.0° | 109.6° |
| C13 | C14 | H7 | 109.1° | 109.5° |
| F | C4 | C3 | 118.1° | 119.9° |
| C4 | C3 | C2 | 118.5° | 119.8° |
| C4 | C3 | H2 | 120.7° | 120.1° |
| C3 | C2 | C6 | 120.0° | 120.1° |
| C2 | C3 | H2 | 120.7° | 120.1° |
| C2 | C6 | C7 | 128.8° | 124.4° |
| C2 | C6 | S | 119.5° | 124.4° |
| C13 | N1 | C12 | 123.6° | 120.0° |
| N1 | C13 | H5 | 109.4° | 109.5° |
| C13 | N1 | H16 | 105.8° | 120.0° |
| C6 | C7 | C8 | 113.6° | 114.6° |
| C7 | C6 | S | 111.5° | 111.2° |
| C6 | C7 | H3 | 123.2° | 122.7° |
| C7 | C8 | C12 | 130.5° | 130.0° |
| C7 | C8 | C9 | 111.6° | 112.0° |
| C8 | C7 | H3 | 123.2° | 122.6° |
| N1 | C12 | C8 | 120.6° | 119.5° |
| N1 | C12 | N | 117.5° | 119.5° |
| C12 | N1 | H16 | 105.8° | 120.0° |
| C6 | S | C9 | 92.0° | 92.2° |
| C12 | C8 | C9 | 117.8° | 118.0° |
| C8 | C12 | N | 121.6° | 121.0° |
| C8 | C9 | S | 111.2° | 110.0° |
| C8 | C9 | C10 | 120.3° | 118.7° |
| C12 | N | C11 | 118.7° | 122.5° |
| S | C9 | C10 | 128.4° | 131.4° |
| C9 | C10 | C11 | 116.8° | 119.0° |
| C9 | C10 | C18 | 118.7° | 120.5° |
| N | C11 | C10 | 124.6° | 120.8° |
| N | C11 | H4 | 117.7° | 119.6° |
| C11 | C10 | C18 | 124.4° | 120.5° |
| C10 | C11 | H4 | 117.7° | 119.6° |
| C10 | C18 | O | 119.9° | 120.0° |
| C10 | C18 | N3 | 118.2° | 120.0° |
| O | C18 | N3 | 121.9° | 120.0° |
| C18 | N3 | H12 | 120.0° | 120.0° |
| C18 | N3 | H13 | 120.0° | 120.0° |
| H6 | C14 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | N3 | H13 | 120.0° | 120.0° |
| H17 | C17 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H15 | 180.0° | 179.4° |
| C | C5 | C4 | H14 | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.3° | 0.6° |
| C | C5 | C4 | F | 179.4° | 179.7° |
| C | C5 | C4 | C3 | 1.1° | 0.3° |
| C5 | C | C1 | H1 | 179.7° | 179.7° |
| C1 | C | C5 | C4 | 0.9° | 0.6° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.2° | 0.3° |
| C | C1 | C2 | C6 | 179.2° | 179.8° |
| C1 | C | C5 | H14 | 179.1° | 179.7° |
| N2 | C16 | C15 | H10 | 120.2° | 120.0° |
| N2 | C16 | C15 | H11 | 120.2° | 120.0° |
| C16 | N2 | C17 | H19 | 120.4° | 124.1° |
| N2 | C16 | C15 | C14 | 56.2° | 59.2° |
| C16 | N2 | C17 | C13 | 57.5° | 61.7° |
| N2 | C16 | C15 | H8 | 176.4° | 60.8° |
| N2 | C16 | C15 | H9 | 64.0° | 179.2° |
| N2 | C16 | H10 | H11 | 119.5° | 119.9° |
| C16 | N2 | C17 | H17 | 178.0° | 58.3° |
| C16 | N2 | C17 | H18 | 62.9° | 178.3° |
| C15 | C16 | N2 | C17 | 57.8° | 61.7° |
| C16 | C15 | C14 | H8 | 120.2° | 119.9° |
| C16 | C15 | C14 | H9 | 120.2° | 120.0° |
| C16 | C15 | C14 | C13 | 54.5° | 57.6° |
| C16 | C15 | C14 | H6 | 65.8° | 177.5° |
| C16 | C15 | C14 | H7 | 174.8° | 62.3° |
| C16 | C15 | H8 | H9 | 119.5° | 120.1° |
| C15 | C16 | H10 | H11 | 119.5° | 120.0° |
| C15 | C16 | N2 | H19 | 62.5° | 62.4° |
| C5 | C4 | F | C3 | 178.4° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | H2 | 179.5° | 180.0° |
| C4 | C5 | C | H15 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C6 | 179.4° | 179.9° |
| C1 | C2 | C6 | C7 | 7.1° | 180.0° |
| C1 | C2 | C6 | S | 178.6° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C | H15 | 179.7° | 180.0° |
| N2 | C17 | C13 | H17 | 120.5° | 119.9° |
| N2 | C17 | C13 | H18 | 120.4° | 120.0° |
| N2 | C17 | C13 | C14 | 54.4° | 59.1° |
| N2 | C17 | C13 | N1 | 176.4° | 179.1° |
| N2 | C17 | C13 | H5 | 64.4° | 60.8° |
| C17 | N2 | C16 | H10 | 62.4° | 178.2° |
| C17 | N2 | C16 | H11 | 178.0° | 58.3° |
| N2 | C17 | H17 | H18 | 118.5° | 120.0° |
| C15 | C14 | C13 | C17 | 52.8° | 57.6° |
| C15 | C14 | C13 | H6 | 120.3° | 119.9° |
| C15 | C14 | C13 | H7 | 120.3° | 119.9° |
| C15 | C14 | C13 | N1 | 173.7° | 177.6° |
| C15 | C14 | C13 | H5 | 66.0° | 62.4° |
| C15 | C14 | H6 | H7 | 119.2° | 120.2° |
| C14 | C15 | H8 | H9 | 119.5° | 120.1° |
| C14 | C15 | C16 | H10 | 63.9° | 179.2° |
| C14 | C15 | C16 | H11 | 176.4° | 60.8° |
| C17 | C13 | C14 | N1 | 120.9° | 119.9° |
| C17 | C13 | C14 | H5 | 118.8° | 120.0° |
| C17 | C13 | N1 | H5 | 118.8° | 120.1° |
| C17 | C13 | N1 | C12 | 77.6° | 85.1° |
| C17 | C13 | C14 | H6 | 67.5° | 177.5° |
| C17 | C13 | C14 | H7 | 173.1° | 62.3° |
| C17 | C13 | N1 | H16 | 44.4° | 94.9° |
| C13 | C17 | H17 | H18 | 118.6° | 120.0° |
| C13 | C17 | N2 | H19 | 62.8° | 62.4° |
| C14 | C13 | N1 | H5 | 119.8° | 120.0° |
| C14 | C13 | N1 | C12 | 161.0° | 155.1° |
| C13 | C14 | H6 | H7 | 119.2° | 120.2° |
| C13 | C14 | C15 | H8 | 174.7° | 62.3° |
| C13 | C14 | C15 | H9 | 65.7° | 177.6° |
| C14 | C13 | N1 | H16 | 77.1° | 24.9° |
| C14 | C13 | C17 | H17 | 174.9° | 60.8° |
| C14 | C13 | C17 | H18 | 66.0° | 179.2° |
| F | C4 | C3 | C2 | 178.9° | 180.0° |
| F | C4 | C3 | H2 | 1.1° | 0.0° |
| F | C4 | C5 | H14 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C6 | 179.3° | 180.0° |
| C3 | C4 | C5 | H14 | 178.9° | 180.0° |
| C3 | C2 | C6 | C7 | 172.3° | 0.1° |
| C3 | C2 | C6 | S | 2.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C6 | C7 | S | 174.7° | 180.0° |
| C2 | C6 | C7 | C8 | 176.4° | 180.0° |
| C2 | C6 | S | C9 | 177.1° | 180.0° |
| C6 | C2 | C1 | H1 | 0.8° | 0.1° |
| C6 | C2 | C3 | H2 | 0.7° | 0.0° |
| C2 | C6 | C7 | H3 | 3.6° | 0.3° |
| C13 | N1 | C12 | H16 | 121.9° | 180.0° |
| C13 | N1 | C12 | C8 | 156.7° | 180.0° |
| C13 | N1 | C12 | N | 17.6° | 0.0° |
| N1 | C13 | C14 | H6 | 53.4° | 62.6° |
| N1 | C13 | C14 | H7 | 66.1° | 57.6° |
| N1 | C13 | C17 | H17 | 63.2° | 59.1° |
| N1 | C13 | C17 | H18 | 55.9° | 60.9° |
| C6 | C7 | C8 | H3 | 180.0° | 179.7° |
| C6 | C7 | C8 | C12 | 177.2° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | S | C9 | 1.8° | 0.0° |
| C7 | C8 | C12 | N1 | 3.7° | 0.0° |
| C8 | C7 | C6 | S | 1.8° | 0.0° |
| C7 | C8 | C12 | C9 | 177.8° | 179.9° |
| C7 | C8 | C12 | N | 177.8° | 180.0° |
| C7 | C8 | C9 | S | 0.7° | 0.1° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| N1 | C12 | C8 | N | 174.1° | 180.0° |
| N1 | C12 | C8 | C9 | 178.5° | 180.0° |
| N1 | C12 | N | C11 | 178.2° | 180.0° |
| C12 | N1 | C13 | H5 | 41.2° | 35.0° |
| C6 | S | C9 | C8 | 1.4° | 0.1° |
| C6 | S | C9 | C10 | 179.5° | 180.0° |
| S | C6 | C7 | H3 | 178.2° | 179.7° |
| C12 | C8 | C9 | S | 178.9° | 180.0° |
| C12 | C8 | C9 | C10 | 2.8° | 0.1° |
| C8 | C12 | N | C11 | 3.9° | 0.0° |
| C12 | C8 | C7 | H3 | 2.8° | 0.3° |
| C8 | C12 | N1 | H16 | 34.8° | 0.0° |
| C9 | C8 | C12 | N | 4.4° | 0.1° |
| C8 | C9 | S | C10 | 178.1° | 179.9° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C8 | C9 | C10 | C18 | 175.8° | 180.0° |
| C9 | C8 | C7 | H3 | 179.3° | 179.7° |
| C12 | N | C11 | C10 | 1.9° | 0.0° |
| C12 | N | C11 | H4 | 178.1° | 180.0° |
| N | C12 | N1 | H16 | 139.6° | 180.0° |
| S | C9 | C10 | C11 | 178.8° | 179.9° |
| S | C9 | C10 | C18 | 2.1° | 0.1° |
| C9 | C10 | C11 | N | 0.4° | 0.0° |
| C9 | C10 | C11 | C18 | 176.5° | 180.0° |
| C9 | C10 | C18 | O | 9.9° | 0.0° |
| C9 | C10 | C18 | N3 | 169.2° | 180.0° |
| C9 | C10 | C11 | H4 | 179.6° | 180.0° |
| N | C11 | C10 | H4 | 180.0° | 179.9° |
| N | C11 | C10 | C18 | 176.2° | 180.0° |
| C11 | C10 | C18 | O | 173.6° | 180.0° |
| C11 | C10 | C18 | N3 | 7.3° | 0.0° |
| C10 | C18 | O | N3 | 179.1° | 180.0° |
| C18 | C10 | C11 | H4 | 3.8° | 0.0° |
| C10 | C18 | N3 | H12 | 179.1° | 0.0° |
| C10 | C18 | N3 | H13 | 0.9° | 180.0° |
| O | C18 | N3 | H12 | 0.0° | 180.0° |
| O | C18 | N3 | H13 | 180.0° | 0.1° |
| C18 | N3 | H12 | H13 | 180.0° | 179.9° |
| H1 | C1 | C | H15 | 0.3° | 0.3° |
| H5 | C13 | C14 | H6 | 173.7° | 57.5° |
| H5 | C13 | C14 | H7 | 54.2° | 177.7° |
| H5 | C13 | N1 | H16 | 163.1° | 145.0° |
| H5 | C13 | C17 | H17 | 56.1° | 179.2° |
| H5 | C13 | C17 | H18 | 175.2° | 59.2° |
| H6 | C14 | C15 | H8 | 54.4° | 57.6° |
| H6 | C14 | C15 | H9 | 174.1° | 62.5° |
| H7 | C14 | C15 | H8 | 65.0° | 177.8° |
| H7 | C14 | C15 | H9 | 54.6° | 57.7° |
| H8 | C15 | C16 | H10 | 56.2° | 59.2° |
| H8 | C15 | C16 | H11 | 63.4° | 179.2° |
| H9 | C15 | C16 | H10 | 175.9° | 60.8° |
| H9 | C15 | C16 | H11 | 56.2° | 59.2° |
| H10 | C16 | N2 | H19 | 177.3° | 57.7° |
| H11 | C16 | N2 | H19 | 57.6° | 177.6° |
| H14 | C5 | C | H15 | 0.9° | 0.3° |
| H17 | C17 | N2 | H19 | 57.7° | 177.7° |
| H18 | C17 | N2 | H19 | 176.7° | 57.6° |
