Q5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N4 | sing | 1.47Å | 1.46Å | |
| C17 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.79Å | |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | N3 | sing | 1.66Å | 1.71Å | |
| N3 | C3 | sing | 1.40Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N2 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.46Å | Aromatic |
| C10 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | N1 | trip | 1.14Å | 1.15Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 1.01Å | 1.00Å | |
| N4 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C17 | C14 | 115.6° | 109.5° |
| N4 | C17 | H7 | 107.9° | 109.5° |
| N4 | C17 | H8 | 107.9° | 109.5° |
| C17 | N4 | H15 | 109.5° | 111.0° |
| C17 | N4 | H16 | 109.5° | 111.0° |
| C17 | C14 | C13 | 118.9° | 120.0° |
| C17 | C14 | C15 | 121.2° | 120.0° |
| C14 | C17 | H7 | 107.9° | 109.5° |
| C14 | C17 | H8 | 107.9° | 109.4° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H4 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C13 | C12 | H3 | 120.3° | 120.0° |
| C12 | C13 | H4 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H5 | 119.7° | 120.0° |
| C12 | C11 | C16 | 121.4° | 120.0° |
| C12 | C11 | S1 | 119.6° | 120.0° |
| C11 | C12 | H3 | 120.3° | 120.0° |
| C15 | C16 | C11 | 118.9° | 120.0° |
| C16 | C15 | H5 | 119.8° | 120.0° |
| C15 | C16 | H6 | 120.5° | 120.0° |
| O2 | S1 | C11 | 110.4° | 106.4° |
| O2 | S1 | O1 | 121.6° | 123.2° |
| O2 | S1 | N3 | 104.4° | 106.4° |
| C16 | C11 | S1 | 119.0° | 120.0° |
| C11 | C16 | H6 | 120.5° | 120.0° |
| C11 | S1 | O1 | 109.6° | 106.4° |
| C11 | S1 | N3 | 104.1° | 107.2° |
| O1 | S1 | N3 | 105.1° | 106.4° |
| S1 | N3 | C3 | 131.9° | 120.0° |
| S1 | N3 | H14 | 103.6° | 120.0° |
| N3 | C3 | C2 | 120.8° | 120.1° |
| N3 | C3 | C4 | 119.6° | 120.1° |
| C3 | N3 | H14 | 103.6° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.6° |
| C2 | C3 | C4 | 119.6° | 119.7° |
| C3 | C2 | H2 | 120.0° | 119.7° |
| C2 | C1 | C6 | 120.5° | 120.4° |
| C2 | C1 | H1 | 119.8° | 119.8° |
| C1 | C2 | H2 | 120.0° | 119.7° |
| C3 | C4 | N2 | 130.4° | 133.1° |
| C3 | C4 | C5 | 122.6° | 119.4° |
| C1 | C6 | C5 | 121.3° | 119.8° |
| C1 | C6 | C7 | 115.8° | 120.1° |
| C6 | C1 | H1 | 119.8° | 119.8° |
| N2 | C4 | C5 | 107.0° | 107.5° |
| C4 | N2 | C10 | 111.0° | 110.3° |
| C4 | N2 | H13 | 124.5° | 124.9° |
| C4 | C5 | C6 | 116.0° | 120.2° |
| C4 | C5 | C8 | 105.3° | 106.0° |
| C5 | C6 | C7 | 122.9° | 120.1° |
| C6 | C5 | C8 | 138.7° | 133.9° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.4° |
| N2 | C10 | C8 | 108.3° | 109.7° |
| N2 | C10 | H9 | 125.9° | 125.1° |
| C10 | N2 | H13 | 124.5° | 124.8° |
| C5 | C8 | C10 | 108.4° | 106.5° |
| C5 | C8 | C9 | 124.9° | 126.8° |
| C10 | C8 | C9 | 126.7° | 126.7° |
| C8 | C10 | H9 | 125.9° | 125.2° |
| C8 | C9 | N1 | 179.7° | 179.9° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H15 | N4 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C17 | C14 | H7 | 120.9° | 120.0° |
| N4 | C17 | C14 | H8 | 120.9° | 120.0° |
| N4 | C17 | C14 | C13 | 169.4° | 90.0° |
| N4 | C17 | C14 | C15 | 10.5° | 90.0° |
| N4 | C17 | H7 | H8 | 117.3° | 120.0° |
| C17 | N4 | H15 | H16 | 120.0° | 123.9° |
| C17 | C14 | C13 | C15 | 179.9° | 180.0° |
| C17 | C14 | C13 | C12 | 179.5° | 179.9° |
| C17 | C14 | C15 | C16 | 179.8° | 179.9° |
| C17 | C14 | C13 | H4 | 0.5° | 0.0° |
| C17 | C14 | C15 | H5 | 0.2° | 0.0° |
| C14 | C17 | H7 | H8 | 117.2° | 119.9° |
| C14 | C17 | N4 | H15 | 180.0° | 56.1° |
| C14 | C17 | N4 | H16 | 60.0° | 180.0° |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | H3 | 179.7° | 180.0° |
| C13 | C14 | C15 | H5 | 179.8° | 180.0° |
| C13 | C14 | C17 | H7 | 48.5° | 150.0° |
| C13 | C14 | C17 | H8 | 69.7° | 30.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.1° |
| C13 | C12 | C11 | S1 | 179.0° | 179.7° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C15 | C14 | C13 | H4 | 179.6° | 180.0° |
| C14 | C15 | C16 | H6 | 179.8° | 179.8° |
| C15 | C14 | C17 | H7 | 131.4° | 30.0° |
| C15 | C14 | C17 | H8 | 110.4° | 150.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.1° |
| C12 | C11 | S1 | O2 | 6.5° | 156.8° |
| C12 | C11 | C16 | S1 | 179.1° | 179.6° |
| C12 | C11 | S1 | O1 | 143.1° | 23.8° |
| C12 | C11 | S1 | N3 | 105.0° | 89.7° |
| C11 | C12 | C13 | H4 | 179.7° | 179.9° |
| C12 | C11 | C16 | H6 | 179.6° | 179.8° |
| C15 | C16 | C11 | H6 | 180.0° | 179.9° |
| C15 | C16 | C11 | S1 | 178.7° | 179.7° |
| O2 | S1 | C11 | C16 | 172.6° | 23.6° |
| O2 | S1 | C11 | O1 | 136.5° | 132.9° |
| O2 | S1 | C11 | N3 | 111.5° | 113.5° |
| O2 | S1 | O1 | N3 | 117.9° | 122.9° |
| O2 | S1 | N3 | C3 | 53.7° | 173.9° |
| O2 | S1 | N3 | H14 | 176.5° | 6.1° |
| C16 | C11 | S1 | O1 | 36.0° | 156.5° |
| C16 | C11 | S1 | N3 | 75.9° | 89.9° |
| C16 | C11 | C12 | H3 | 179.9° | 179.9° |
| C11 | C16 | C15 | H5 | 179.8° | 179.9° |
| C11 | S1 | O1 | N3 | 111.3° | 114.1° |
| C11 | S1 | N3 | C3 | 62.1° | 60.4° |
| S1 | C11 | C12 | H3 | 1.0° | 0.3° |
| S1 | C11 | C16 | H6 | 1.3° | 0.1° |
| C11 | S1 | N3 | H14 | 60.7° | 119.6° |
| O1 | S1 | N3 | C3 | 177.3° | 53.2° |
| O1 | S1 | N3 | H14 | 54.4° | 126.9° |
| S1 | N3 | C3 | H14 | 122.9° | 179.9° |
| S1 | N3 | C3 | C2 | 4.6° | 35.6° |
| S1 | N3 | C3 | C4 | 176.7° | 144.5° |
| N3 | C3 | C2 | C4 | 178.6° | 179.9° |
| N3 | C3 | C2 | C1 | 177.1° | 180.0° |
| N3 | C3 | C4 | N2 | 3.8° | 0.0° |
| N3 | C3 | C4 | C5 | 177.3° | 179.9° |
| N3 | C3 | C2 | H2 | 2.9° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.6° | 0.1° |
| C2 | C3 | C4 | N2 | 177.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C2 | C3 | N3 | H14 | 118.2° | 144.5° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 178.5° | 179.8° |
| C3 | C4 | N2 | C5 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | N2 | C10 | 178.9° | 180.0° |
| C3 | C4 | C5 | C8 | 179.1° | 180.0° |
| C4 | C3 | C2 | H2 | 178.5° | 179.9° |
| C3 | C4 | N2 | H13 | 1.1° | 0.0° |
| C4 | C3 | N3 | H14 | 60.4° | 35.5° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | C7 | 179.2° | 179.7° |
| C1 | C6 | C5 | C8 | 177.6° | 179.9° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C6 | C7 | H10 | 89.7° | 90.0° |
| C1 | C6 | C7 | H11 | 150.3° | 150.0° |
| C1 | C6 | C7 | H12 | 30.3° | 30.0° |
| N2 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | N2 | C10 | H13 | 180.0° | 180.0° |
| N2 | C4 | C5 | C8 | 0.1° | 0.1° |
| C4 | N2 | C10 | C8 | 0.1° | 0.0° |
| C4 | N2 | C10 | H9 | 179.9° | 180.0° |
| C4 | C5 | C6 | C8 | 178.5° | 179.9° |
| C4 | C5 | C6 | C7 | 178.3° | 179.7° |
| C5 | C4 | N2 | C10 | 0.1° | 0.0° |
| C4 | C5 | C8 | C10 | 0.0° | 0.1° |
| C4 | C5 | C8 | C9 | 179.9° | 179.9° |
| C5 | C4 | N2 | H13 | 179.9° | 180.0° |
| C6 | C5 | C8 | C10 | 178.6° | 180.0° |
| C6 | C5 | C8 | C9 | 1.5° | 0.1° |
| C5 | C6 | C1 | H1 | 179.3° | 179.8° |
| C5 | C6 | C7 | H10 | 89.5° | 90.3° |
| C5 | C6 | C7 | H11 | 30.4° | 29.7° |
| C5 | C6 | C7 | H12 | 150.4° | 149.8° |
| C7 | C6 | C5 | C8 | 3.2° | 0.2° |
| C7 | C6 | C1 | H1 | 1.5° | 0.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H12 | 120.0° | 119.9° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| N2 | C10 | C8 | C5 | 0.1° | 0.0° |
| N2 | C10 | C8 | H9 | 180.0° | 180.0° |
| N2 | C10 | C8 | C9 | 179.8° | 179.9° |
| C5 | C8 | C10 | C9 | 179.9° | 179.9° |
| C5 | C8 | C9 | N1 | 135.3° | 90.9° |
| C5 | C8 | C10 | H9 | 179.9° | 180.0° |
| C10 | C8 | C9 | N1 | 44.6° | 89.2° |
| C8 | C10 | N2 | H13 | 179.9° | 180.0° |
| C9 | C8 | C10 | H9 | 0.1° | 0.1° |
| H1 | C1 | C2 | H2 | 0.5° | 0.2° |
| H3 | C12 | C13 | H4 | 0.3° | 0.1° |
| H5 | C15 | C16 | H6 | 0.2° | 0.2° |
| H7 | C17 | N4 | H15 | 59.1° | 64.0° |
| H7 | C17 | N4 | H16 | 60.9° | 60.0° |
| H8 | C17 | N4 | H15 | 59.1° | 176.0° |
| H8 | C17 | N4 | H16 | 179.2° | 60.0° |
| H9 | C10 | N2 | H13 | 0.1° | 0.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
