Q2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C20 | sing | 2.10Å | 2.13Å | |
| S | C5 | sing | 1.76Å | 1.71Å | |
| S | C4 | sing | 1.76Å | 1.74Å | |
| C20 | C5 | doub | 1.39Å | 1.50Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| N4 | C3 | sing | 1.39Å | 1.35Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | O1 | sing | 1.37Å | 1.37Å | |
| C2 | C3 | doub | 1.41Å | 1.48Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.47Å | Aromatic |
| C17 | O | sing | 1.37Å | 1.37Å | |
| C3 | N | sing | 1.33Å | 1.35Å | Aromatic |
| O1 | C21 | sing | 1.44Å | 1.44Å | |
| N2 | C1 | sing | 1.38Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| O | C21 | sing | 1.44Å | 1.45Å | |
| C1 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N | C | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C9 | sing | 1.47Å | 1.48Å | |
| N1 | C | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.62Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | sing | 1.52Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C20 | C5 | 124.6° | 120.0° |
| I | C20 | C19 | 116.8° | 120.0° |
| C5 | S | C4 | 105.9° | 100.0° |
| S | C5 | C20 | 120.1° | 120.0° |
| S | C5 | C16 | 119.7° | 120.0° |
| S | C4 | N3 | 120.5° | 125.1° |
| S | C4 | N2 | 122.3° | 125.1° |
| C5 | C20 | C19 | 118.6° | 120.1° |
| C20 | C5 | C16 | 120.2° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C4 | N3 | C2 | 102.1° | 109.3° |
| N3 | C4 | N2 | 117.2° | 109.8° |
| N3 | C2 | C3 | 135.6° | 134.5° |
| N3 | C2 | C1 | 109.0° | 107.3° |
| C5 | C16 | C17 | 118.9° | 120.0° |
| C5 | C16 | H16 | 120.5° | 120.0° |
| C4 | N2 | C1 | 105.2° | 107.4° |
| C4 | N2 | C6 | 129.9° | 126.3° |
| C19 | C18 | C17 | 121.8° | 119.9° |
| C19 | C18 | O1 | 129.8° | 131.5° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| N4 | C3 | C2 | 120.3° | 120.7° |
| N4 | C3 | N | 122.0° | 120.8° |
| C3 | N4 | HN41 | 109.5° | 120.0° |
| C3 | N4 | HN42 | 109.5° | 120.0° |
| C16 | C17 | C18 | 120.4° | 119.9° |
| C16 | C17 | O | 130.9° | 131.5° |
| C17 | C16 | H16 | 120.5° | 120.0° |
| C17 | C18 | O1 | 108.4° | 108.6° |
| C18 | C17 | O | 108.7° | 108.6° |
| C18 | O1 | C21 | 108.2° | 105.5° |
| C3 | C2 | C1 | 115.4° | 118.2° |
| C2 | C3 | N | 117.7° | 118.5° |
| C2 | C1 | N2 | 106.6° | 106.2° |
| C2 | C1 | N1 | 122.1° | 119.1° |
| C17 | O | C21 | 107.7° | 105.5° |
| C3 | N | C | 123.4° | 121.2° |
| O1 | C21 | O | 106.7° | 103.7° |
| O1 | C21 | H212 | 110.1° | 110.5° |
| O1 | C21 | H211 | 110.2° | 110.7° |
| C1 | N2 | C6 | 124.8° | 126.3° |
| N2 | C1 | N1 | 131.3° | 134.7° |
| N2 | C6 | C7 | 108.0° | 109.5° |
| N2 | C6 | H62 | 109.8° | 109.5° |
| N2 | C6 | H61 | 109.8° | 109.5° |
| O | C21 | H212 | 110.2° | 110.6° |
| O | C21 | H211 | 110.2° | 110.6° |
| C1 | N1 | C | 118.5° | 120.6° |
| C6 | C7 | C8 | 113.6° | 109.5° |
| C7 | C6 | H62 | 109.9° | 109.5° |
| C7 | C6 | H61 | 109.8° | 109.4° |
| C6 | C7 | H71 | 108.4° | 109.5° |
| C6 | C7 | H72 | 108.4° | 109.5° |
| C7 | C8 | N5 | 109.3° | 109.5° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C7 | C8 | H82 | 109.5° | 109.4° |
| C8 | C7 | H71 | 108.4° | 109.4° |
| C8 | C7 | H72 | 108.4° | 109.4° |
| N | C | N1 | 122.9° | 122.4° |
| N | C | H | 118.6° | 118.8° |
| C8 | N5 | C9 | 110.5° | 111.0° |
| N5 | C8 | H81 | 109.5° | 109.5° |
| N5 | C8 | H82 | 109.5° | 109.5° |
| C8 | N5 | HN5 | 109.2° | 111.0° |
| N5 | C9 | C10 | 112.5° | 109.5° |
| N5 | C9 | H91 | 108.7° | 109.5° |
| N5 | C9 | H92 | 108.7° | 109.4° |
| C9 | N5 | HN5 | 109.2° | 111.0° |
| N1 | C | H | 118.5° | 118.8° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.1° | 120.0° |
| C11 | C10 | C15 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C12 | C13 | C14 | 121.0° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C9 | C10 | C15 | 121.3° | 120.0° |
| C10 | C9 | H91 | 108.7° | 109.5° |
| C10 | C9 | H92 | 108.7° | 109.5° |
| C10 | C15 | C14 | 121.5° | 120.0° |
| C10 | C15 | H15 | 119.3° | 120.1° |
| C13 | C14 | C15 | 117.9° | 120.0° |
| C13 | C14 | S1 | 121.3° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C15 | C14 | S1 | 120.8° | 120.0° |
| C14 | C15 | H15 | 119.3° | 119.9° |
| C14 | S1 | O3 | 110.7° | 103.0° |
| C14 | S1 | O2 | 109.7° | 103.0° |
| O3 | S1 | O2 | 109.2° | 103.0° |
| S1 | O2 | H1 | 109.5° | 114.0° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H62 | C6 | H61 | 109.5° | 109.4° |
| HN41 | N4 | HN42 | 109.5° | 119.9° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 110.6° |
| H91 | C9 | H92 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C20 | C5 | S | 0.9° | 0.2° |
| I | C20 | C5 | C19 | 179.9° | 180.0° |
| I | C20 | C5 | C16 | 179.9° | 180.0° |
| I | C20 | C19 | C18 | 179.5° | 180.0° |
| I | C20 | C19 | H19 | 0.5° | 0.0° |
| S | C5 | C20 | C16 | 179.2° | 179.8° |
| S | C5 | C20 | C19 | 179.2° | 179.8° |
| C5 | S | C4 | N3 | 101.5° | 5.3° |
| C5 | S | C4 | N2 | 75.7° | 174.8° |
| S | C5 | C16 | C17 | 178.7° | 179.8° |
| S | C5 | C16 | H16 | 1.3° | 0.3° |
| C4 | S | C5 | C20 | 144.3° | 76.7° |
| S | C4 | N3 | N2 | 177.3° | 179.9° |
| S | C4 | N3 | C2 | 179.3° | 179.9° |
| C4 | S | C5 | C16 | 36.5° | 103.5° |
| S | C4 | N2 | C1 | 178.3° | 179.9° |
| S | C4 | N2 | C6 | 3.7° | 0.0° |
| C5 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C5 | C16 | C17 | 0.5° | 0.0° |
| C20 | C5 | C16 | H16 | 179.5° | 179.9° |
| C5 | C20 | C19 | H19 | 179.4° | 180.0° |
| C19 | C20 | C5 | C16 | 0.0° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C20 | C19 | C18 | O1 | 179.3° | 180.0° |
| C4 | N3 | C2 | C3 | 179.3° | 180.0° |
| C4 | N3 | C2 | C1 | 2.0° | 0.0° |
| N3 | C4 | N2 | C1 | 1.0° | 0.0° |
| N3 | C4 | N2 | C6 | 179.0° | 179.9° |
| C2 | N3 | C4 | N2 | 1.9° | 0.0° |
| N3 | C2 | C3 | N4 | 1.5° | 0.0° |
| N3 | C2 | C3 | C1 | 178.7° | 180.0° |
| N3 | C2 | C3 | N | 178.3° | 180.0° |
| N3 | C2 | C1 | N2 | 1.6° | 0.0° |
| N3 | C2 | C1 | N1 | 179.9° | 180.0° |
| C5 | C16 | C17 | H16 | 180.0° | 179.9° |
| C5 | C16 | C17 | C18 | 0.4° | 0.0° |
| C5 | C16 | C17 | O | 179.9° | 180.0° |
| C4 | N2 | C1 | C2 | 0.4° | 0.0° |
| C4 | N2 | C1 | C6 | 178.1° | 180.0° |
| C4 | N2 | C1 | N1 | 178.4° | 180.0° |
| C4 | N2 | C6 | C7 | 105.3° | 90.0° |
| C4 | N2 | C6 | H62 | 14.5° | 150.0° |
| C4 | N2 | C6 | H61 | 135.0° | 30.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | O1 | 180.0° | 180.0° |
| C19 | C18 | C17 | O | 179.4° | 180.0° |
| C19 | C18 | O1 | C21 | 177.5° | 162.7° |
| N4 | C3 | C2 | N | 179.7° | 180.0° |
| N4 | C3 | C2 | C1 | 179.8° | 180.0° |
| N4 | C3 | N | C | 179.2° | 180.0° |
| C3 | N4 | HN41 | HN42 | 120.0° | 180.0° |
| C16 | C17 | C18 | O | 179.6° | 180.0° |
| C16 | C17 | C18 | O1 | 179.8° | 180.0° |
| C16 | C17 | O | C21 | 177.0° | 162.7° |
| C17 | C18 | O1 | C21 | 2.5° | 17.3° |
| C18 | C17 | O | C21 | 3.5° | 17.3° |
| C18 | C17 | C16 | H16 | 179.6° | 179.9° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| O1 | C18 | C17 | O | 0.6° | 0.0° |
| C18 | O1 | C21 | O | 4.6° | 27.1° |
| O1 | C18 | C19 | H19 | 0.7° | 0.0° |
| C18 | O1 | C21 | H212 | 124.2° | 91.4° |
| C18 | O1 | C21 | H211 | 115.0° | 145.8° |
| C3 | C2 | C1 | N2 | 179.4° | 180.0° |
| C3 | C2 | C1 | N1 | 1.1° | 0.0° |
| C2 | C3 | N | C | 1.0° | 0.1° |
| C2 | C3 | N4 | HN41 | 179.8° | 0.0° |
| C2 | C3 | N4 | HN42 | 59.8° | 180.0° |
| C1 | C2 | C3 | N | 0.4° | 0.0° |
| C2 | C1 | N2 | N1 | 178.0° | 180.0° |
| C2 | C1 | N2 | C6 | 177.7° | 180.0° |
| C2 | C1 | N1 | C | 2.0° | 0.0° |
| C17 | O | C21 | O1 | 5.0° | 27.2° |
| O | C17 | C16 | H16 | 0.1° | 0.1° |
| C17 | O | C21 | H212 | 124.6° | 91.3° |
| C17 | O | C21 | H211 | 114.6° | 145.9° |
| C3 | N | C | N1 | 0.1° | 0.1° |
| N | C3 | N4 | HN41 | 0.0° | 179.9° |
| N | C3 | N4 | HN42 | 120.0° | 0.1° |
| C3 | N | C | H | 179.8° | 180.0° |
| O1 | C21 | O | H212 | 119.6° | 118.5° |
| O1 | C21 | O | H211 | 119.6° | 118.7° |
| O1 | C21 | H212 | H211 | 121.3° | 122.9° |
| C1 | N2 | C6 | C7 | 72.4° | 90.0° |
| N2 | C1 | N1 | C | 179.8° | 180.0° |
| C1 | N2 | C6 | H62 | 167.9° | 30.0° |
| C1 | N2 | C6 | H61 | 47.4° | 150.0° |
| C6 | N2 | C1 | N1 | 0.3° | 0.0° |
| N2 | C6 | C7 | H62 | 119.8° | 120.0° |
| N2 | C6 | C7 | H61 | 119.8° | 120.0° |
| N2 | C6 | C7 | C8 | 175.9° | 180.0° |
| N2 | C6 | H62 | H61 | 120.7° | 120.0° |
| N2 | C6 | C7 | H71 | 55.3° | 60.1° |
| N2 | C6 | C7 | H72 | 63.5° | 60.0° |
| O | C21 | H212 | H211 | 121.3° | 122.8° |
| C1 | N1 | C | N | 1.4° | 0.1° |
| C1 | N1 | C | H | 178.6° | 180.0° |
| C6 | C7 | C8 | H71 | 120.6° | 120.0° |
| C6 | C7 | C8 | H72 | 120.6° | 120.1° |
| C6 | C7 | C8 | N5 | 168.1° | 180.0° |
| C6 | C7 | C8 | H81 | 71.9° | 59.9° |
| C6 | C7 | C8 | H82 | 48.2° | 60.0° |
| C7 | C6 | H62 | H61 | 120.7° | 119.9° |
| C6 | C7 | H71 | H72 | 118.1° | 120.1° |
| C7 | C8 | N5 | H81 | 120.0° | 120.0° |
| C7 | C8 | N5 | H82 | 120.0° | 120.0° |
| C7 | C8 | N5 | C9 | 178.2° | 180.0° |
| C7 | C8 | H81 | H82 | 120.1° | 119.9° |
| C8 | C7 | C6 | H62 | 64.3° | 60.0° |
| C8 | C7 | C6 | H61 | 56.2° | 60.0° |
| C8 | C7 | H71 | H72 | 118.1° | 119.9° |
| C7 | C8 | N5 | HN5 | 58.1° | 56.0° |
| N | C | N1 | H | 180.0° | 179.9° |
| C8 | N5 | C9 | HN5 | 120.2° | 124.0° |
| C8 | N5 | C9 | C10 | 171.9° | 180.0° |
| N5 | C8 | H81 | H82 | 120.1° | 120.0° |
| N5 | C8 | C7 | H71 | 47.5° | 60.0° |
| N5 | C8 | C7 | H72 | 71.3° | 59.9° |
| C8 | N5 | C9 | H91 | 67.7° | 60.0° |
| C8 | N5 | C9 | H92 | 51.4° | 59.9° |
| N5 | C9 | C10 | C11 | 83.8° | 89.8° |
| N5 | C9 | C10 | H91 | 120.4° | 120.0° |
| N5 | C9 | C10 | H92 | 120.5° | 120.0° |
| N5 | C9 | C10 | C15 | 95.4° | 90.0° |
| C9 | N5 | C8 | H81 | 61.8° | 60.0° |
| C9 | N5 | C8 | H82 | 58.3° | 60.0° |
| N5 | C9 | H91 | H92 | 118.6° | 119.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 179.5° | 179.7° |
| C12 | C11 | C10 | C15 | 0.3° | 0.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | C15 | 179.2° | 179.8° |
| C11 | C10 | C15 | C14 | 1.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | H15 | 179.0° | 180.0° |
| C11 | C10 | C9 | H91 | 36.7° | 30.3° |
| C11 | C10 | C9 | H92 | 155.8° | 150.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C14 | S1 | 179.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C9 | C10 | C15 | C14 | 179.8° | 179.7° |
| C9 | C10 | C11 | H11 | 0.5° | 0.2° |
| C9 | C10 | C15 | H15 | 0.2° | 0.3° |
| C10 | C9 | H91 | H92 | 118.6° | 120.0° |
| C10 | C9 | N5 | HN5 | 51.7° | 56.0° |
| C10 | C15 | C14 | C13 | 1.2° | 0.1° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | S1 | 178.6° | 179.9° |
| C15 | C10 | C11 | H11 | 179.7° | 180.0° |
| C15 | C10 | C9 | H91 | 144.1° | 150.0° |
| C15 | C10 | C9 | H92 | 25.1° | 30.0° |
| C13 | C14 | C15 | S1 | 179.8° | 180.0° |
| C13 | C14 | S1 | O3 | 29.6° | 76.9° |
| C13 | C14 | S1 | O2 | 150.1° | 29.9° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 178.8° | 180.0° |
| C15 | C14 | S1 | O3 | 150.2° | 103.1° |
| C15 | C14 | S1 | O2 | 29.6° | 150.1° |
| C15 | C14 | C13 | H13 | 179.4° | 179.9° |
| C14 | S1 | O3 | O2 | 120.8° | 106.9° |
| C14 | S1 | O2 | H1 | 121.4° | 180.0° |
| S1 | C14 | C13 | H13 | 0.9° | 0.0° |
| S1 | C14 | C15 | H15 | 1.4° | 0.0° |
| O3 | S1 | O2 | H1 | 0.0° | 73.2° |
| H81 | C8 | C7 | H71 | 167.5° | 60.1° |
| H81 | C8 | C7 | H72 | 48.7° | 180.0° |
| H81 | C8 | N5 | HN5 | 178.1° | 176.0° |
| H82 | C8 | C7 | H71 | 72.4° | 180.0° |
| H82 | C8 | C7 | H72 | 168.7° | 60.1° |
| H82 | C8 | N5 | HN5 | 61.9° | 64.0° |
| H62 | C6 | C7 | H71 | 175.1° | 60.0° |
| H62 | C6 | C7 | H72 | 56.3° | 180.0° |
| H61 | C6 | C7 | H71 | 64.4° | 179.9° |
| H61 | C6 | C7 | H72 | 176.7° | 60.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H91 | C9 | N5 | HN5 | 172.2° | 64.0° |
| H92 | C9 | N5 | HN5 | 68.7° | 176.0° |
