QZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C15 | sing | 1.39Å | 1.33Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.69Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C9 | sing | 1.47Å | 1.45Å | Aromatic |
| O1 | C4 | sing | 1.43Å | 1.44Å | |
| O1 | C3 | sing | 1.35Å | 1.33Å | |
| C11 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N4 | C15 | 117.6° | 121.9° |
| N4 | C16 | C17 | 122.8° | 121.0° |
| N4 | C16 | H14 | 118.6° | 119.6° |
| N4 | C15 | N3 | 117.0° | 119.6° |
| N4 | C15 | C14 | 122.8° | 120.8° |
| N3 | C15 | C14 | 120.1° | 119.6° |
| C15 | N3 | H5 | 109.5° | 120.0° |
| C15 | N3 | H6 | 109.4° | 120.0° |
| C16 | C17 | C13 | 120.0° | 119.2° |
| C17 | C16 | H14 | 118.6° | 119.5° |
| C16 | C17 | H15 | 120.0° | 120.3° |
| S1 | C7 | C8 | 111.0° | 109.6° |
| C7 | S1 | C6 | 93.0° | 91.0° |
| S1 | C7 | H10 | 124.5° | 125.2° |
| C7 | C8 | C5 | 114.0° | 114.9° |
| C8 | C7 | H10 | 124.5° | 125.3° |
| C7 | C8 | H11 | 123.0° | 122.5° |
| C15 | C14 | C13 | 119.8° | 118.9° |
| C15 | C14 | H13 | 120.1° | 120.6° |
| S1 | C6 | C5 | 112.1° | 109.6° |
| S1 | C6 | H9 | 124.0° | 125.2° |
| C8 | C5 | C6 | 109.8° | 115.0° |
| C8 | C5 | C4 | 129.0° | 122.5° |
| C5 | C8 | H11 | 123.0° | 122.6° |
| C17 | C13 | C14 | 117.0° | 118.2° |
| C17 | C13 | C12 | 122.9° | 120.9° |
| C13 | C17 | H15 | 120.0° | 120.4° |
| C14 | C13 | C12 | 120.0° | 120.9° |
| C13 | C14 | H13 | 120.1° | 120.5° |
| C6 | C5 | C4 | 121.2° | 122.5° |
| C5 | C6 | H9 | 124.0° | 125.2° |
| C13 | C12 | C11 | 124.1° | 126.8° |
| C13 | C12 | C9 | 130.9° | 126.7° |
| C5 | C4 | O1 | 108.2° | 109.5° |
| C5 | C4 | H7 | 109.8° | 109.5° |
| C5 | C4 | H8 | 109.8° | 109.4° |
| C11 | C12 | C9 | 105.0° | 106.5° |
| C12 | C11 | N2 | 111.5° | 109.7° |
| C12 | C11 | H12 | 124.2° | 125.1° |
| C12 | C9 | C3 | 138.8° | 135.1° |
| C12 | C9 | C10 | 106.7° | 106.1° |
| C4 | O1 | C3 | 117.5° | 117.0° |
| O1 | C4 | H7 | 109.8° | 109.5° |
| O1 | C4 | H8 | 109.8° | 109.5° |
| O1 | C3 | C9 | 117.7° | 120.8° |
| O1 | C3 | N1 | 120.8° | 120.8° |
| C11 | N2 | C10 | 108.0° | 110.3° |
| C11 | N2 | H4 | 126.0° | 124.9° |
| N2 | C11 | H12 | 124.2° | 125.2° |
| C3 | C9 | C10 | 114.5° | 118.8° |
| C9 | C3 | N1 | 121.5° | 118.4° |
| C9 | C10 | N2 | 108.8° | 107.4° |
| C9 | C10 | N5 | 124.4° | 118.5° |
| C3 | N1 | C2 | 119.1° | 121.0° |
| N2 | C10 | N5 | 126.8° | 134.1° |
| C10 | N2 | H4 | 126.0° | 124.8° |
| C10 | N5 | C2 | 115.2° | 120.7° |
| N1 | C2 | N5 | 125.3° | 122.7° |
| N1 | C2 | C1 | 118.5° | 118.6° |
| N5 | C2 | C1 | 116.3° | 118.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | N3 | H6 | 109.5° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N4 | C15 | N3 | 177.0° | 180.0° |
| N4 | C16 | C17 | H14 | 180.0° | 180.0° |
| C16 | N4 | C15 | C14 | 0.4° | 0.1° |
| N4 | C16 | C17 | C13 | 1.3° | 0.0° |
| N4 | C16 | C17 | H15 | 178.6° | 180.0° |
| N4 | C15 | N3 | C14 | 176.8° | 179.9° |
| C15 | N4 | C16 | C17 | 0.1° | 0.1° |
| N4 | C15 | C14 | C13 | 0.8° | 0.1° |
| N4 | C15 | N3 | H5 | 0.0° | 0.1° |
| N4 | C15 | N3 | H6 | 120.0° | 180.0° |
| N4 | C15 | C14 | H13 | 179.2° | 180.0° |
| C15 | N4 | C16 | H14 | 179.9° | 179.9° |
| N3 | C15 | C14 | C13 | 175.8° | 180.0° |
| C15 | N3 | H5 | H6 | 120.0° | 179.9° |
| N3 | C15 | C14 | H13 | 4.2° | 0.0° |
| C16 | C17 | C13 | H15 | 180.0° | 180.0° |
| C16 | C17 | C13 | C14 | 2.4° | 0.0° |
| C16 | C17 | C13 | C12 | 178.1° | 180.0° |
| S1 | C7 | C8 | H10 | 180.0° | 179.9° |
| S1 | C7 | C8 | C5 | 3.6° | 0.1° |
| C7 | S1 | C6 | C5 | 2.3° | 0.0° |
| C7 | S1 | C6 | H9 | 177.7° | 179.9° |
| S1 | C7 | C8 | H11 | 176.4° | 180.0° |
| C8 | C7 | S1 | C6 | 3.4° | 0.0° |
| C7 | C8 | C5 | H11 | 180.0° | 179.9° |
| C7 | C8 | C5 | C6 | 1.9° | 0.1° |
| C7 | C8 | C5 | C4 | 178.1° | 180.0° |
| C15 | C14 | C13 | C17 | 2.1° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 178.0° | 180.0° |
| C14 | C15 | N3 | H5 | 176.8° | 180.0° |
| C14 | C15 | N3 | H6 | 56.7° | 0.1° |
| S1 | C6 | C5 | C8 | 0.6° | 0.0° |
| S1 | C6 | C5 | H9 | 180.0° | 179.9° |
| S1 | C6 | C5 | C4 | 179.3° | 180.0° |
| C6 | S1 | C7 | H10 | 176.6° | 179.9° |
| C8 | C5 | C6 | C4 | 180.0° | 179.9° |
| C8 | C5 | C4 | O1 | 56.3° | 90.0° |
| C8 | C5 | C4 | H7 | 63.5° | 150.0° |
| C8 | C5 | C4 | H8 | 176.1° | 30.0° |
| C8 | C5 | C6 | H9 | 179.4° | 180.0° |
| C5 | C8 | C7 | H10 | 176.4° | 180.0° |
| C17 | C13 | C14 | C12 | 175.8° | 180.0° |
| C17 | C13 | C12 | C11 | 159.3° | 130.0° |
| C17 | C13 | C12 | C9 | 22.5° | 50.0° |
| C17 | C13 | C14 | H13 | 177.8° | 180.0° |
| C13 | C17 | C16 | H14 | 178.7° | 180.0° |
| C14 | C13 | C12 | C11 | 16.3° | 50.0° |
| C14 | C13 | C12 | C9 | 161.9° | 130.0° |
| C14 | C13 | C17 | H15 | 177.6° | 180.0° |
| C6 | C5 | C4 | O1 | 123.7° | 90.0° |
| C6 | C5 | C4 | H7 | 116.5° | 30.0° |
| C6 | C5 | C4 | H8 | 3.9° | 150.0° |
| C6 | C5 | C8 | H11 | 178.1° | 180.0° |
| C13 | C12 | C11 | C9 | 178.6° | 180.0° |
| C13 | C12 | C11 | N2 | 178.8° | 180.0° |
| C13 | C12 | C9 | C3 | 3.9° | 0.0° |
| C13 | C12 | C9 | C10 | 179.9° | 180.0° |
| C13 | C12 | C11 | H12 | 1.2° | 0.0° |
| C12 | C13 | C14 | H13 | 2.0° | 0.0° |
| C12 | C13 | C17 | H15 | 1.9° | 0.0° |
| C5 | C4 | O1 | H7 | 119.8° | 120.0° |
| C5 | C4 | O1 | H8 | 119.8° | 120.0° |
| C5 | C4 | O1 | C3 | 162.4° | 180.0° |
| C5 | C4 | H7 | H8 | 120.6° | 120.0° |
| C4 | C5 | C6 | H9 | 0.7° | 0.1° |
| C4 | C5 | C8 | H11 | 1.9° | 0.1° |
| C12 | C11 | N2 | H12 | 180.0° | 180.0° |
| C11 | C12 | C9 | C3 | 177.7° | 180.0° |
| C11 | C12 | C9 | C10 | 1.4° | 0.0° |
| C12 | C11 | N2 | C10 | 1.2° | 0.0° |
| C12 | C11 | N2 | H4 | 178.8° | 180.0° |
| C12 | C9 | C3 | O1 | 2.1° | 0.0° |
| C9 | C12 | C11 | N2 | 0.2° | 0.0° |
| C12 | C9 | C3 | C10 | 176.0° | 180.0° |
| C12 | C9 | C3 | N1 | 176.7° | 180.0° |
| C12 | C9 | C10 | N2 | 2.2° | 0.0° |
| C12 | C9 | C10 | N5 | 178.2° | 180.0° |
| C9 | C12 | C11 | H12 | 179.8° | 180.0° |
| C4 | O1 | C3 | C9 | 176.6° | 180.0° |
| C4 | O1 | C3 | N1 | 4.5° | 0.0° |
| O1 | C4 | H7 | H8 | 120.5° | 120.0° |
| O1 | C3 | C9 | N1 | 178.8° | 180.0° |
| O1 | C3 | C9 | C10 | 178.1° | 180.0° |
| O1 | C3 | N1 | C2 | 179.6° | 180.0° |
| C3 | O1 | C4 | H7 | 77.8° | 60.0° |
| C3 | O1 | C4 | H8 | 42.6° | 60.0° |
| C11 | N2 | C10 | C9 | 2.1° | 0.0° |
| C11 | N2 | C10 | H4 | 180.0° | 180.0° |
| C11 | N2 | C10 | N5 | 178.4° | 180.0° |
| C3 | C9 | C10 | N2 | 179.5° | 180.0° |
| C3 | C9 | C10 | N5 | 1.0° | 0.0° |
| C9 | C3 | N1 | C2 | 0.8° | 0.0° |
| C10 | C9 | C3 | N1 | 0.7° | 0.0° |
| C9 | C10 | N2 | N5 | 179.6° | 180.0° |
| C9 | C10 | N5 | C2 | 0.4° | 0.0° |
| C9 | C10 | N2 | H4 | 177.9° | 180.0° |
| C3 | N1 | C2 | N5 | 2.4° | 0.0° |
| C3 | N1 | C2 | C1 | 179.3° | 180.0° |
| N2 | C10 | N5 | C2 | 179.1° | 180.0° |
| C10 | N2 | C11 | H12 | 178.8° | 180.0° |
| C10 | N5 | C2 | N1 | 2.1° | 0.1° |
| C10 | N5 | C2 | C1 | 179.5° | 180.0° |
| N5 | C10 | N2 | H4 | 1.7° | 0.0° |
| N1 | C2 | N5 | C1 | 178.3° | 180.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.1° |
| N5 | C2 | C1 | H1 | 178.4° | 90.0° |
| N5 | C2 | C1 | H2 | 58.5° | 30.0° |
| N5 | C2 | C1 | H3 | 61.5° | 150.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | N2 | C11 | H12 | 1.2° | 0.0° |
| H10 | C7 | C8 | H11 | 3.6° | 0.1° |
| H14 | C16 | C17 | H15 | 1.4° | 0.0° |
