4DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C20 | sing | 1.35Å | 1.35Å | |
| C20 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.39Å | 1.39Å | |
| C10 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.43Å | |
| N1 | C2 | sing | 1.46Å | 1.49Å | |
| C3 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N3 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C19 | N7 | doub | 1.33Å | 1.32Å | Aromatic |
| N7 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N5 | sing | 1.39Å | 1.39Å | |
| N5 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | S1 | sing | 1.77Å | 1.76Å | |
| C17 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.41Å | |
| S1 | N6 | sing | 1.67Å | 1.67Å | |
| N6 | C16 | sing | 1.46Å | 1.48Å | |
| C16 | C15 | sing | 1.50Å | 1.51Å | |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C20 | C10 | 123.1° | 120.7° |
| F2 | C20 | C19 | 119.1° | 120.8° |
| C10 | C20 | C19 | 117.8° | 118.4° |
| C20 | C10 | N1 | 122.5° | 120.5° |
| C20 | C10 | N4 | 120.5° | 119.0° |
| C20 | C19 | N7 | 120.0° | 119.3° |
| C20 | C19 | H18 | 120.0° | 120.3° |
| N1 | C10 | N4 | 116.8° | 120.5° |
| C10 | N1 | C3 | 120.7° | 120.0° |
| C10 | N1 | C2 | 120.6° | 120.0° |
| C10 | N4 | C11 | 118.1° | 120.7° |
| C3 | N1 | C2 | 116.3° | 120.0° |
| N1 | C3 | C9 | 118.2° | 120.2° |
| N1 | C3 | C4 | 124.2° | 120.2° |
| N1 | C2 | C1 | 112.5° | 109.5° |
| N1 | C2 | H6 | 108.7° | 109.5° |
| N1 | C2 | H5 | 108.7° | 109.5° |
| C9 | C3 | C4 | 117.5° | 119.6° |
| C3 | C9 | C8 | 132.8° | 133.5° |
| C3 | C9 | C7 | 120.8° | 119.5° |
| C3 | C4 | C5 | 121.5° | 120.4° |
| C3 | C4 | H7 | 119.3° | 119.8° |
| C8 | C9 | C7 | 106.1° | 106.9° |
| C9 | C8 | N3 | 110.1° | 108.7° |
| C9 | C8 | H10 | 124.9° | 125.6° |
| C9 | C7 | N2 | 104.7° | 106.5° |
| C9 | C7 | C6 | 120.6° | 119.7° |
| C8 | N3 | N2 | 107.0° | 109.7° |
| N3 | C8 | H10 | 124.9° | 125.7° |
| N3 | N2 | C7 | 111.8° | 108.1° |
| N3 | N2 | H1 | 124.1° | 125.9° |
| N2 | C7 | C6 | 134.5° | 133.7° |
| C7 | N2 | H1 | 124.1° | 125.9° |
| C7 | C6 | C5 | 117.0° | 120.1° |
| C7 | C6 | H9 | 121.5° | 120.0° |
| C6 | C5 | C4 | 122.3° | 120.7° |
| C5 | C6 | H9 | 121.5° | 120.0° |
| C6 | C5 | H8 | 118.9° | 119.7° |
| C4 | C5 | H8 | 118.9° | 119.6° |
| C5 | C4 | H7 | 119.2° | 119.8° |
| C1 | C2 | H6 | 108.7° | 109.4° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C19 | N7 | C11 | 119.7° | 120.9° |
| N7 | C19 | H18 | 120.0° | 120.4° |
| N7 | C11 | N4 | 123.9° | 121.7° |
| N7 | C11 | N5 | 114.9° | 119.1° |
| N4 | C11 | N5 | 121.2° | 119.2° |
| C11 | N5 | C12 | 129.9° | 120.0° |
| C11 | N5 | H11 | 115.1° | 120.0° |
| N5 | C12 | C18 | 125.1° | 120.5° |
| N5 | C12 | C13 | 117.4° | 120.4° |
| C12 | N5 | H11 | 115.0° | 120.0° |
| C18 | C12 | C13 | 117.5° | 119.1° |
| C12 | C18 | C17 | 120.4° | 119.9° |
| C12 | C18 | H17 | 119.8° | 120.1° |
| C12 | C13 | C14 | 121.5° | 120.5° |
| C12 | C13 | H12 | 119.3° | 119.7° |
| C18 | C17 | S1 | 127.9° | 132.3° |
| C18 | C17 | C15 | 121.5° | 121.7° |
| C17 | C18 | H17 | 119.8° | 120.0° |
| S1 | C17 | C15 | 110.6° | 106.0° |
| C17 | S1 | O1 | 110.4° | 107.3° |
| C17 | S1 | O2 | 110.0° | 107.3° |
| C17 | S1 | N6 | 96.1° | 101.1° |
| C17 | C15 | C16 | 112.4° | 113.3° |
| C17 | C15 | C14 | 118.8° | 118.0° |
| O1 | S1 | O2 | 114.3° | 124.0° |
| O1 | S1 | N6 | 113.0° | 107.3° |
| O2 | S1 | N6 | 111.6° | 107.5° |
| S1 | N6 | C16 | 110.8° | 105.0° |
| S1 | N6 | H16 | 109.2° | 127.6° |
| N6 | C16 | C15 | 110.0° | 114.6° |
| C16 | N6 | H16 | 109.1° | 127.4° |
| N6 | C16 | H15 | 109.3° | 108.5° |
| N6 | C16 | H14 | 109.3° | 108.5° |
| C16 | C15 | C14 | 128.7° | 128.7° |
| C15 | C16 | H15 | 109.3° | 108.5° |
| C15 | C16 | H14 | 109.3° | 108.5° |
| C15 | C14 | C13 | 120.2° | 120.8° |
| C15 | C14 | H13 | 119.9° | 119.6° |
| C13 | C14 | H13 | 119.9° | 119.6° |
| C14 | C13 | H12 | 119.2° | 119.8° |
| H6 | C2 | H5 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H4 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H15 | C16 | H14 | 109.5° | 108.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C20 | C10 | C19 | 179.8° | 179.8° |
| F2 | C20 | C10 | N1 | 2.0° | 0.0° |
| F2 | C20 | C10 | N4 | 177.5° | 180.0° |
| F2 | C20 | C19 | N7 | 178.3° | 180.0° |
| F2 | C20 | C19 | H18 | 1.7° | 0.1° |
| C20 | C10 | N1 | N4 | 175.7° | 180.0° |
| C20 | C10 | N1 | C3 | 28.8° | 5.8° |
| C20 | C10 | N1 | C2 | 169.6° | 174.2° |
| C10 | C20 | C19 | N7 | 1.9° | 0.2° |
| C20 | C10 | N4 | C11 | 1.3° | 0.0° |
| C10 | C20 | C19 | H18 | 178.1° | 179.7° |
| C19 | C20 | C10 | N1 | 178.2° | 179.7° |
| C19 | C20 | C10 | N4 | 2.7° | 0.3° |
| C20 | C19 | N7 | H18 | 180.0° | 179.9° |
| C20 | C19 | N7 | C11 | 0.3° | 0.1° |
| C10 | N1 | C3 | C2 | 162.3° | 180.0° |
| C10 | N1 | C3 | C9 | 117.9° | 90.0° |
| C10 | N1 | C3 | C4 | 65.8° | 89.7° |
| C10 | N1 | C2 | C1 | 68.2° | 93.0° |
| N1 | C10 | N4 | C11 | 177.0° | 180.0° |
| C10 | N1 | C2 | H6 | 171.4° | 147.0° |
| C10 | N1 | C2 | H5 | 52.3° | 27.0° |
| N4 | C10 | N1 | C3 | 155.5° | 174.2° |
| N4 | C10 | N1 | C2 | 6.1° | 5.8° |
| C10 | N4 | C11 | N7 | 1.0° | 0.3° |
| C10 | N4 | C11 | N5 | 179.8° | 179.9° |
| N1 | C3 | C9 | C4 | 176.6° | 179.7° |
| N1 | C3 | C9 | C8 | 7.4° | 0.0° |
| N1 | C3 | C9 | C7 | 179.2° | 180.0° |
| N1 | C3 | C4 | C5 | 177.5° | 179.6° |
| C3 | N1 | C2 | C1 | 129.4° | 87.0° |
| N1 | C3 | C4 | H7 | 2.5° | 0.0° |
| C3 | N1 | C2 | H6 | 9.0° | 33.0° |
| C3 | N1 | C2 | H5 | 110.1° | 153.0° |
| C2 | N1 | C3 | C9 | 79.8° | 90.0° |
| C2 | N1 | C3 | C4 | 96.5° | 90.3° |
| N1 | C2 | C1 | H6 | 120.4° | 120.0° |
| N1 | C2 | C1 | H5 | 120.5° | 120.0° |
| N1 | C2 | H6 | H5 | 118.6° | 120.0° |
| N1 | C2 | C1 | H4 | 180.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C9 | C8 | C7 | 172.6° | 180.0° |
| C3 | C9 | C8 | N3 | 176.8° | 180.0° |
| C3 | C9 | C7 | N2 | 177.9° | 180.0° |
| C3 | C9 | C7 | C6 | 6.2° | 0.0° |
| C9 | C3 | C4 | C5 | 1.2° | 0.7° |
| C3 | C9 | C8 | H10 | 3.2° | 0.0° |
| C9 | C3 | C4 | H7 | 178.8° | 179.7° |
| C4 | C3 | C9 | C8 | 176.0° | 179.7° |
| C4 | C3 | C9 | C7 | 4.2° | 0.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.6° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C9 | C8 | N3 | H10 | 180.0° | 180.0° |
| C9 | C8 | N3 | N2 | 2.3° | 0.0° |
| C8 | C9 | C7 | N2 | 4.2° | 0.0° |
| C8 | C9 | C7 | C6 | 180.0° | 180.0° |
| C7 | C9 | C8 | N3 | 4.2° | 0.0° |
| C9 | C7 | N2 | N3 | 3.0° | 0.0° |
| C9 | C7 | N2 | C6 | 175.0° | 180.0° |
| C9 | C7 | C6 | C5 | 4.9° | 0.1° |
| C7 | C9 | C8 | H10 | 175.8° | 179.9° |
| C9 | C7 | N2 | H1 | 177.0° | 180.0° |
| C9 | C7 | C6 | H9 | 175.1° | 180.0° |
| C8 | N3 | N2 | C7 | 0.5° | 0.0° |
| C8 | N3 | N2 | H1 | 179.5° | 180.0° |
| N3 | N2 | C7 | H1 | 180.0° | 179.9° |
| N3 | N2 | C7 | C6 | 178.0° | 180.0° |
| N2 | N3 | C8 | H10 | 177.7° | 180.0° |
| N2 | C7 | C6 | C5 | 179.2° | 180.0° |
| N2 | C7 | C6 | H9 | 0.8° | 0.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.9° | 0.4° |
| C6 | C7 | N2 | H1 | 2.0° | 0.1° |
| C7 | C6 | C5 | H8 | 178.1° | 180.0° |
| C6 | C5 | C4 | H8 | 180.0° | 179.6° |
| C6 | C5 | C4 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | H9 | 178.1° | 179.7° |
| C1 | C2 | H6 | H5 | 118.6° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C19 | N7 | C11 | N4 | 1.8° | 0.3° |
| C19 | N7 | C11 | N5 | 179.3° | 180.0° |
| N7 | C11 | N4 | N5 | 178.8° | 179.6° |
| N7 | C11 | N5 | C12 | 178.3° | 5.5° |
| C11 | N7 | C19 | H18 | 179.7° | 180.0° |
| N7 | C11 | N5 | H11 | 1.7° | 174.4° |
| N4 | C11 | N5 | C12 | 2.8° | 174.1° |
| N4 | C11 | N5 | H11 | 177.2° | 5.9° |
| C11 | N5 | C12 | H11 | 180.0° | 180.0° |
| C11 | N5 | C12 | C18 | 2.2° | 142.1° |
| C11 | N5 | C12 | C13 | 173.5° | 38.1° |
| N5 | C12 | C18 | C13 | 175.7° | 179.8° |
| N5 | C12 | C18 | C17 | 179.1° | 180.0° |
| N5 | C12 | C13 | C14 | 179.4° | 179.7° |
| N5 | C12 | C18 | H17 | 0.8° | 0.0° |
| N5 | C12 | C13 | H12 | 0.5° | 0.0° |
| C12 | C18 | C17 | H17 | 180.0° | 179.9° |
| C12 | C18 | C17 | S1 | 177.6° | 180.0° |
| C12 | C18 | C17 | C15 | 1.7° | 0.1° |
| C18 | C12 | C13 | C14 | 3.4° | 0.5° |
| C18 | C12 | N5 | H11 | 177.8° | 37.8° |
| C18 | C12 | C13 | H12 | 176.6° | 179.8° |
| C13 | C12 | C18 | C17 | 3.5° | 0.2° |
| C12 | C13 | C14 | C15 | 1.5° | 0.6° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C13 | C12 | N5 | H11 | 6.5° | 141.9° |
| C13 | C12 | C18 | H17 | 176.5° | 179.7° |
| C12 | C13 | C14 | H13 | 178.4° | 179.7° |
| C18 | C17 | S1 | C15 | 179.4° | 179.9° |
| C18 | C17 | S1 | O1 | 62.3° | 67.8° |
| C18 | C17 | S1 | O2 | 64.7° | 67.5° |
| C18 | C17 | S1 | N6 | 179.7° | 180.0° |
| C18 | C17 | C15 | C16 | 178.7° | 180.0° |
| C18 | C17 | C15 | C14 | 0.3° | 0.0° |
| C17 | S1 | O1 | O2 | 124.6° | 125.9° |
| C17 | S1 | O1 | N6 | 106.4° | 108.0° |
| C17 | S1 | O2 | N6 | 105.4° | 108.0° |
| C17 | S1 | N6 | C16 | 0.2° | 0.0° |
| S1 | C17 | C15 | C16 | 1.9° | 0.0° |
| S1 | C17 | C15 | C14 | 179.7° | 180.0° |
| S1 | C17 | C18 | H17 | 2.4° | 0.1° |
| C17 | S1 | N6 | H16 | 120.0° | 180.0° |
| C15 | C17 | S1 | O1 | 118.3° | 112.3° |
| C15 | C17 | S1 | O2 | 114.7° | 112.4° |
| C15 | C17 | S1 | N6 | 1.0° | 0.0° |
| C17 | C15 | C16 | N6 | 2.0° | 0.0° |
| C17 | C15 | C16 | C14 | 178.3° | 180.0° |
| C17 | C15 | C14 | C13 | 0.3° | 0.3° |
| C15 | C17 | C18 | H17 | 178.3° | 180.0° |
| C17 | C15 | C16 | H15 | 122.1° | 121.4° |
| C17 | C15 | C16 | H14 | 118.1° | 121.3° |
| C17 | C15 | C14 | H13 | 179.7° | 180.0° |
| O1 | S1 | O2 | N6 | 129.7° | 126.0° |
| O1 | S1 | N6 | C16 | 115.0° | 112.3° |
| O1 | S1 | N6 | H16 | 124.8° | 67.7° |
| O2 | S1 | N6 | C16 | 114.6° | 112.3° |
| O2 | S1 | N6 | H16 | 5.6° | 67.7° |
| S1 | N6 | C16 | H16 | 120.2° | 180.0° |
| S1 | N6 | C16 | C15 | 1.3° | 0.0° |
| S1 | N6 | C16 | H15 | 121.4° | 121.3° |
| S1 | N6 | C16 | H14 | 118.8° | 121.3° |
| N6 | C16 | C15 | H15 | 120.1° | 121.4° |
| N6 | C16 | C15 | H14 | 120.1° | 121.3° |
| N6 | C16 | C15 | C14 | 179.7° | 180.0° |
| N6 | C16 | H15 | H14 | 119.7° | 117.5° |
| C16 | C15 | C14 | C13 | 178.5° | 179.7° |
| C15 | C16 | N6 | H16 | 118.9° | 180.0° |
| C15 | C16 | H15 | H14 | 119.7° | 117.5° |
| C16 | C15 | C14 | H13 | 1.5° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 59.6° | 58.6° |
| C14 | C15 | C16 | H14 | 60.2° | 58.7° |
| C15 | C14 | C13 | H12 | 178.4° | 179.7° |
| H9 | C6 | C5 | H8 | 1.9° | 0.1° |
| H8 | C5 | C4 | H7 | 0.1° | 0.1° |
| H6 | C2 | C1 | H4 | 59.6° | 60.0° |
| H6 | C2 | C1 | H3 | 179.6° | 180.0° |
| H6 | C2 | C1 | H2 | 60.4° | 60.0° |
| H5 | C2 | C1 | H4 | 59.5° | 60.0° |
| H5 | C2 | C1 | H3 | 60.5° | 60.0° |
| H5 | C2 | C1 | H2 | 179.5° | 180.0° |
| H4 | C1 | H3 | H2 | 120.0° | 119.9° |
| H16 | N6 | C16 | H15 | 1.2° | 58.6° |
| H16 | N6 | C16 | H14 | 121.0° | 58.7° |
| H13 | C14 | C13 | H12 | 1.6° | 0.0° |
