IQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.44Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.47Å | |
| C4 | N5 | doub | 1.31Å | 1.39Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.37Å | |
| N9 | C16 | sing | 1.40Å | 1.40Å | |
| C10 | O11 | doub | 1.22Å | 1.29Å | |
| C10 | N12 | sing | 1.35Å | 1.38Å | |
| N12 | C13 | sing | 1.48Å | 1.50Å | |
| N12 | C15 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C14 | C15 | sing | 1.54Å | 1.60Å | |
| C16 | C17 | doub | 1.39Å | 1.47Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.49Å | Aromatic |
| C20 | N24 | sing | 1.35Å | 1.45Å | Aromatic |
| C21 | S22 | sing | 1.76Å | 1.75Å | Aromatic |
| S22 | C23 | sing | 1.76Å | 1.85Å | Aromatic |
| C23 | N24 | doub | 1.29Å | 1.39Å | Aromatic |
| C23 | N25 | sing | 1.39Å | 1.48Å | |
| N25 | C26 | sing | 1.35Å | 1.42Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | O28 | doub | 1.21Å | 1.29Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 110.9° | 108.1° |
| C2 | N1 | C6 | 124.0° | 125.9° |
| N1 | C2 | C3 | 105.7° | 107.0° |
| N1 | C2 | C7 | 121.4° | 126.5° |
| N5 | N1 | C6 | 125.1° | 125.9° |
| N1 | N5 | C4 | 109.8° | 109.2° |
| N1 | C6 | H12 | 109.5° | 109.5° |
| N1 | C6 | H13 | 109.5° | 109.5° |
| N1 | C6 | H14 | 109.5° | 109.5° |
| C3 | C2 | C7 | 132.7° | 126.5° |
| C2 | C3 | C4 | 107.0° | 107.2° |
| C2 | C3 | C10 | 128.1° | 126.4° |
| C2 | C7 | O8 | 123.0° | 120.0° |
| C2 | C7 | N9 | 111.7° | 120.0° |
| C4 | C3 | C10 | 124.9° | 126.4° |
| C3 | C4 | N5 | 106.6° | 108.4° |
| C3 | C4 | H11 | 126.7° | 125.8° |
| C3 | C10 | O11 | 125.4° | 120.0° |
| C3 | C10 | N12 | 116.2° | 120.0° |
| N5 | C4 | H11 | 126.7° | 125.8° |
| O8 | C7 | N9 | 125.1° | 120.0° |
| C7 | N9 | C16 | 126.4° | 120.0° |
| C7 | N9 | H15 | 116.8° | 120.0° |
| N9 | C16 | C17 | 125.7° | 119.8° |
| N9 | C16 | C19 | 113.2° | 119.8° |
| C16 | N9 | H15 | 116.8° | 119.9° |
| O11 | C10 | N12 | 118.4° | 120.0° |
| C10 | N12 | C13 | 127.0° | 134.5° |
| C10 | N12 | C15 | 134.8° | 134.5° |
| C13 | N12 | C15 | 97.1° | 91.0° |
| N12 | C13 | C14 | 86.5° | 86.1° |
| N12 | C13 | H1 | 114.9° | 113.8° |
| N12 | C13 | H2 | 114.9° | 113.9° |
| N12 | C15 | C14 | 85.5° | 86.1° |
| N12 | C15 | H3 | 115.1° | 113.8° |
| N12 | C15 | H4 | 115.1° | 113.7° |
| C13 | C14 | C15 | 90.5° | 86.3° |
| C14 | C13 | H1 | 114.9° | 113.8° |
| C14 | C13 | H2 | 114.9° | 113.8° |
| C13 | C14 | H16 | 114.0° | 113.8° |
| C13 | C14 | H17 | 114.0° | 113.8° |
| C14 | C15 | H3 | 115.1° | 113.8° |
| C14 | C15 | H4 | 115.1° | 113.9° |
| C15 | C14 | H16 | 114.0° | 113.7° |
| C15 | C14 | H17 | 114.0° | 113.7° |
| C17 | C16 | C19 | 121.1° | 120.5° |
| C16 | C17 | C18 | 123.7° | 119.9° |
| C16 | C17 | H5 | 118.2° | 120.1° |
| C16 | C19 | C20 | 115.1° | 120.4° |
| C16 | C19 | H7 | 122.4° | 119.8° |
| C17 | C18 | C21 | 117.7° | 120.3° |
| C18 | C17 | H5 | 118.2° | 120.0° |
| C17 | C18 | H6 | 121.1° | 119.8° |
| C18 | C21 | C20 | 117.9° | 120.5° |
| C18 | C21 | S22 | 132.3° | 131.1° |
| C21 | C18 | H6 | 121.1° | 119.9° |
| C19 | C20 | C21 | 124.4° | 118.4° |
| C19 | C20 | N24 | 121.1° | 128.7° |
| C20 | C19 | H7 | 122.5° | 119.8° |
| C21 | C20 | N24 | 114.4° | 112.9° |
| C20 | C21 | S22 | 109.5° | 108.4° |
| C20 | N24 | C23 | 112.2° | 117.9° |
| C21 | S22 | C23 | 92.2° | 90.4° |
| S22 | C23 | N24 | 111.6° | 110.4° |
| S22 | C23 | N25 | 129.2° | 124.8° |
| N24 | C23 | N25 | 119.1° | 124.8° |
| C23 | N25 | C26 | 116.0° | 120.0° |
| C23 | N25 | H18 | 122.0° | 120.0° |
| N25 | C26 | C27 | 120.1° | 120.0° |
| N25 | C26 | O28 | 117.7° | 120.0° |
| C26 | N25 | H18 | 122.0° | 120.0° |
| C27 | C26 | O28 | 122.1° | 120.0° |
| C26 | C27 | H8 | 109.5° | 109.4° |
| C26 | C27 | H9 | 109.4° | 109.5° |
| C26 | C27 | H10 | 109.5° | 109.4° |
| H1 | C13 | H2 | 109.5° | 112.9° |
| H3 | C15 | H4 | 109.5° | 113.0° |
| H8 | C27 | H9 | 109.5° | 109.5° |
| H8 | C27 | H10 | 109.5° | 109.5° |
| H9 | C27 | H10 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H14 | 109.5° | 109.4° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N5 | C6 | 179.0° | 179.7° |
| N1 | C2 | C3 | C7 | 175.0° | 179.9° |
| N1 | C2 | C3 | C4 | 1.2° | 0.0° |
| N1 | C2 | C3 | C10 | 178.9° | 180.0° |
| C2 | N1 | N5 | C4 | 0.9° | 0.0° |
| N1 | C2 | C7 | O8 | 27.0° | 97.6° |
| N1 | C2 | C7 | N9 | 148.8° | 82.4° |
| C2 | N1 | C6 | H12 | 178.9° | 84.7° |
| C2 | N1 | C6 | H13 | 58.9° | 155.3° |
| C2 | N1 | C6 | H14 | 61.1° | 35.3° |
| N5 | N1 | C2 | C3 | 1.3° | 0.0° |
| N5 | N1 | C2 | C7 | 177.0° | 180.0° |
| N1 | N5 | C4 | C3 | 0.1° | 0.0° |
| N1 | N5 | C4 | H11 | 180.0° | 180.0° |
| N5 | N1 | C6 | H12 | 0.0° | 95.6° |
| N5 | N1 | C6 | H13 | 120.0° | 24.4° |
| N5 | N1 | C6 | H14 | 120.0° | 144.4° |
| C6 | N1 | C2 | C3 | 179.6° | 179.7° |
| C6 | N1 | C2 | C7 | 4.0° | 0.2° |
| C6 | N1 | N5 | C4 | 179.9° | 179.7° |
| N1 | C6 | H12 | H13 | 120.0° | 120.0° |
| N1 | C6 | H12 | H14 | 120.0° | 120.0° |
| N1 | C6 | H13 | H14 | 120.0° | 120.0° |
| C2 | C3 | C4 | C10 | 179.9° | 179.9° |
| C2 | C3 | C4 | N5 | 0.8° | 0.0° |
| C3 | C2 | C7 | O8 | 158.7° | 82.3° |
| C3 | C2 | C7 | N9 | 25.5° | 97.7° |
| C2 | C3 | C10 | O11 | 39.4° | 0.1° |
| C2 | C3 | C10 | N12 | 142.1° | 179.7° |
| C2 | C3 | C4 | H11 | 179.2° | 180.0° |
| C7 | C2 | C3 | C4 | 176.2° | 180.0° |
| C7 | C2 | C3 | C10 | 3.9° | 0.1° |
| C2 | C7 | O8 | N9 | 175.3° | 180.0° |
| C2 | C7 | N9 | C16 | 179.4° | 174.6° |
| C2 | C7 | N9 | H15 | 0.6° | 5.4° |
| C3 | C4 | N5 | H11 | 180.0° | 180.0° |
| C4 | C3 | C10 | O11 | 140.7° | 180.0° |
| C4 | C3 | C10 | N12 | 37.8° | 0.3° |
| C10 | C3 | C4 | N5 | 179.4° | 180.0° |
| C3 | C10 | O11 | N12 | 178.5° | 179.6° |
| C3 | C10 | N12 | C13 | 174.9° | 179.7° |
| C3 | C10 | N12 | C15 | 9.2° | 0.3° |
| C10 | C3 | C4 | H11 | 0.7° | 0.0° |
| O8 | C7 | N9 | C16 | 4.9° | 5.4° |
| O8 | C7 | N9 | H15 | 175.1° | 174.6° |
| C7 | N9 | C16 | H15 | 180.0° | 180.0° |
| C7 | N9 | C16 | C17 | 166.8° | 33.6° |
| C7 | N9 | C16 | C19 | 14.8° | 146.1° |
| N9 | C16 | C17 | C19 | 178.3° | 179.7° |
| N9 | C16 | C17 | C18 | 179.8° | 179.7° |
| N9 | C16 | C19 | C20 | 178.9° | 179.7° |
| N9 | C16 | C17 | H5 | 0.2° | 0.3° |
| N9 | C16 | C19 | H7 | 1.1° | 0.2° |
| O11 | C10 | N12 | C13 | 6.5° | 0.1° |
| O11 | C10 | N12 | C15 | 172.2° | 180.0° |
| C10 | N12 | C13 | C15 | 169.8° | 180.0° |
| C10 | N12 | C13 | C14 | 164.9° | 155.4° |
| C10 | N12 | C15 | C14 | 163.8° | 155.4° |
| C10 | N12 | C13 | H1 | 79.2° | 90.3° |
| C10 | N12 | C13 | H2 | 49.1° | 41.1° |
| C10 | N12 | C15 | H3 | 48.1° | 41.1° |
| C10 | N12 | C15 | H4 | 80.6° | 90.2° |
| N12 | C13 | C14 | H1 | 115.8° | 114.3° |
| N12 | C13 | C14 | H2 | 115.9° | 114.4° |
| C13 | N12 | C15 | C14 | 4.8° | 24.6° |
| N12 | C13 | H1 | H2 | 131.0° | 131.8° |
| C13 | N12 | C15 | H3 | 120.4° | 138.9° |
| C13 | N12 | C15 | H4 | 110.9° | 89.7° |
| N12 | C13 | C14 | H16 | 121.1° | 138.0° |
| N12 | C13 | C14 | H17 | 112.2° | 90.7° |
| N12 | C15 | C14 | H3 | 115.7° | 114.3° |
| N12 | C15 | C14 | H4 | 115.6° | 114.3° |
| C15 | N12 | C13 | H1 | 111.0° | 89.7° |
| C15 | N12 | C13 | H2 | 120.8° | 139.0° |
| N12 | C15 | H3 | H4 | 131.4° | 131.7° |
| N12 | C15 | C14 | H16 | 121.2° | 138.0° |
| N12 | C15 | C14 | H17 | 112.1° | 90.8° |
| C13 | C14 | C15 | H16 | 116.7° | 114.4° |
| C13 | C14 | C15 | H17 | 116.7° | 114.4° |
| C14 | C13 | H1 | H2 | 131.0° | 131.7° |
| C13 | C14 | C15 | H3 | 120.2° | 137.9° |
| C13 | C14 | C15 | H4 | 111.1° | 90.6° |
| C13 | C14 | H16 | H17 | 129.0° | 131.7° |
| C15 | C14 | C13 | H1 | 111.3° | 90.7° |
| C15 | C14 | C13 | H2 | 120.4° | 138.1° |
| C14 | C15 | H3 | H4 | 131.4° | 131.9° |
| C15 | C14 | H16 | H17 | 129.0° | 131.6° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | C21 | 1.3° | 0.1° |
| C17 | C16 | C19 | C20 | 0.4° | 0.0° |
| C16 | C17 | C18 | H6 | 178.6° | 179.9° |
| C17 | C16 | C19 | H7 | 179.6° | 179.9° |
| C17 | C16 | N9 | H15 | 13.2° | 146.4° |
| C19 | C16 | C17 | C18 | 1.9° | 0.1° |
| C16 | C19 | C20 | H7 | 180.0° | 179.9° |
| C16 | C19 | C20 | C21 | 1.5° | 0.0° |
| C16 | C19 | C20 | N24 | 178.4° | 180.0° |
| C19 | C16 | C17 | H5 | 178.1° | 180.0° |
| C19 | C16 | N9 | H15 | 165.2° | 33.9° |
| C17 | C18 | C21 | H6 | 180.0° | 180.0° |
| C17 | C18 | C21 | C20 | 0.5° | 0.0° |
| C17 | C18 | C21 | S22 | 174.6° | 180.0° |
| C18 | C21 | C20 | C19 | 2.1° | 0.0° |
| C18 | C21 | C20 | S22 | 175.4° | 180.0° |
| C18 | C21 | C20 | N24 | 177.8° | 180.0° |
| C18 | C21 | S22 | C23 | 177.0° | 180.0° |
| C21 | C18 | C17 | H5 | 178.7° | 180.0° |
| C19 | C20 | C21 | N24 | 179.9° | 179.9° |
| C19 | C20 | C21 | S22 | 177.4° | 180.0° |
| C19 | C20 | N24 | C23 | 179.1° | 180.0° |
| C20 | C21 | S22 | C23 | 2.6° | 0.0° |
| C21 | C20 | N24 | C23 | 0.8° | 0.1° |
| C20 | C21 | C18 | H6 | 179.5° | 180.0° |
| C21 | C20 | C19 | H7 | 178.5° | 180.0° |
| N24 | C20 | C21 | S22 | 2.5° | 0.0° |
| C20 | N24 | C23 | S22 | 1.2° | 0.1° |
| C20 | N24 | C23 | N25 | 178.5° | 180.0° |
| N24 | C20 | C19 | H7 | 1.6° | 0.1° |
| C21 | S22 | C23 | N24 | 2.3° | 0.0° |
| C21 | S22 | C23 | N25 | 179.2° | 180.0° |
| S22 | C21 | C18 | H6 | 5.4° | 0.0° |
| S22 | C23 | N24 | N25 | 177.3° | 179.9° |
| S22 | C23 | N25 | C26 | 2.6° | 0.2° |
| S22 | C23 | N25 | H18 | 177.3° | 179.9° |
| N24 | C23 | N25 | C26 | 179.4° | 179.9° |
| N24 | C23 | N25 | H18 | 0.6° | 0.1° |
| C23 | N25 | C26 | H18 | 180.0° | 179.9° |
| C23 | N25 | C26 | C27 | 179.2° | 180.0° |
| C23 | N25 | C26 | O28 | 2.2° | 0.0° |
| N25 | C26 | C27 | O28 | 178.5° | 180.0° |
| N25 | C26 | C27 | H8 | 178.5° | 90.0° |
| N25 | C26 | C27 | H9 | 58.4° | 30.0° |
| N25 | C26 | C27 | H10 | 61.5° | 149.9° |
| C26 | C27 | H8 | H9 | 120.0° | 120.0° |
| C26 | C27 | H8 | H10 | 120.0° | 120.0° |
| C26 | C27 | H9 | H10 | 120.0° | 119.9° |
| C27 | C26 | N25 | H18 | 0.7° | 0.1° |
| O28 | C26 | C27 | H8 | 0.0° | 90.0° |
| O28 | C26 | C27 | H9 | 120.0° | 150.0° |
| O28 | C26 | C27 | H10 | 120.0° | 30.0° |
| O28 | C26 | N25 | H18 | 177.8° | 179.9° |
| H1 | C13 | C14 | H16 | 5.3° | 23.7° |
| H1 | C13 | C14 | H17 | 132.0° | 154.9° |
| H2 | C13 | C14 | H16 | 123.0° | 107.6° |
| H2 | C13 | C14 | H17 | 3.7° | 23.7° |
| H3 | C15 | C14 | H16 | 123.1° | 107.7° |
| H3 | C15 | C14 | H17 | 3.6° | 23.4° |
| H4 | C15 | C14 | H16 | 5.6° | 23.7° |
| H4 | C15 | C14 | H17 | 132.3° | 154.9° |
| H5 | C17 | C18 | H6 | 1.4° | 0.0° |
| H8 | C27 | H9 | H10 | 120.0° | 120.1° |
| H12 | C6 | H13 | H14 | 120.0° | 120.0° |
