5SZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C6 | sing | 1.51Å | 1.52Å | |
| C8 | N4 | sing | 1.46Å | 1.48Å | |
| N3 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.25Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| N4 | C10 | sing | 1.36Å | 1.41Å | |
| N4 | C12 | sing | 1.35Å | 1.40Å | |
| O1 | C12 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.34Å | 1.39Å | |
| C12 | C13 | sing | 1.47Å | 1.40Å | |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.46Å | 1.38Å | |
| C4 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| O2 | N6 | sing | 1.21Å | 1.41Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.39Å | |
| C1 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| N5 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C19 | doub | 1.37Å | 1.34Å | Aromatic |
| N6 | C18 | doub | 1.30Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.34Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | 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) |
| C9 | C8 | C6 | 107.9° | 109.5° |
| C9 | C8 | N4 | 111.4° | 109.4° |
| C9 | C8 | H7 | 109.8° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C6 | C8 | N4 | 106.5° | 109.5° |
| C8 | C6 | N3 | 127.6° | 126.2° |
| C8 | C6 | N1 | 123.4° | 126.3° |
| C6 | C8 | H7 | 110.3° | 109.5° |
| C8 | N4 | C10 | 118.7° | 118.9° |
| C8 | N4 | C12 | 122.2° | 118.9° |
| N4 | C8 | H7 | 110.8° | 109.5° |
| C6 | N3 | N2 | 109.0° | 110.3° |
| N3 | C6 | N1 | 109.1° | 107.5° |
| N3 | N2 | C5 | 111.0° | 109.5° |
| C6 | N1 | C4 | 133.9° | 133.5° |
| C6 | N1 | C5 | 103.5° | 105.9° |
| C10 | N4 | C12 | 119.1° | 122.2° |
| N4 | C10 | C11 | 121.1° | 122.5° |
| N4 | C10 | H11 | 119.5° | 118.8° |
| N4 | C12 | O1 | 120.5° | 120.4° |
| N4 | C12 | C13 | 119.4° | 119.1° |
| O1 | C12 | C13 | 120.1° | 120.4° |
| C10 | C11 | C14 | 119.8° | 119.5° |
| C11 | C10 | H11 | 119.5° | 118.7° |
| C10 | C11 | H12 | 120.1° | 120.2° |
| C12 | C13 | C14 | 120.7° | 118.6° |
| C12 | C13 | C17 | 120.5° | 122.1° |
| N2 | C5 | N1 | 107.5° | 106.8° |
| N2 | C5 | C3 | 133.5° | 133.2° |
| C4 | N1 | C5 | 122.6° | 120.6° |
| N1 | C4 | C1 | 118.5° | 120.4° |
| N1 | C4 | H6 | 120.7° | 119.8° |
| N1 | C5 | C3 | 119.1° | 119.9° |
| C11 | C14 | C13 | 120.0° | 118.1° |
| C11 | C14 | N5 | 118.9° | 121.8° |
| C14 | C11 | H12 | 120.1° | 120.2° |
| C4 | C1 | C7 | 119.2° | 120.0° |
| C4 | C1 | C2 | 119.0° | 120.1° |
| C1 | C4 | H6 | 120.8° | 119.8° |
| C5 | C3 | F1 | 118.2° | 120.3° |
| C5 | C3 | C2 | 119.4° | 119.4° |
| C14 | C13 | C17 | 118.8° | 119.3° |
| C13 | C14 | N5 | 121.1° | 120.1° |
| C13 | C17 | C16 | 118.7° | 117.9° |
| C13 | C17 | H15 | 120.6° | 121.0° |
| C14 | N5 | C15 | 120.8° | 121.3° |
| C17 | C16 | C15 | 119.7° | 119.7° |
| C17 | C16 | H14 | 120.2° | 120.1° |
| C16 | C17 | H15 | 120.7° | 121.1° |
| C7 | O2 | N6 | 105.7° | 111.4° |
| O2 | C7 | C1 | 121.7° | 126.9° |
| O2 | C7 | C19 | 109.2° | 106.2° |
| O2 | N6 | C18 | 106.3° | 112.0° |
| F1 | C3 | C2 | 122.4° | 120.3° |
| C3 | C2 | C1 | 121.5° | 119.6° |
| C3 | C2 | H5 | 119.3° | 120.2° |
| C7 | C1 | C2 | 121.7° | 120.0° |
| C1 | C7 | C19 | 129.0° | 126.9° |
| C1 | C2 | H5 | 119.2° | 120.2° |
| N5 | C15 | C16 | 121.0° | 121.7° |
| N5 | C15 | H13 | 119.5° | 119.2° |
| C16 | C15 | H13 | 119.5° | 119.1° |
| C15 | C16 | H14 | 120.1° | 120.2° |
| C7 | C19 | C18 | 107.3° | 103.8° |
| C7 | C19 | H4 | 126.3° | 128.1° |
| N6 | C18 | C19 | 111.5° | 106.6° |
| N6 | C18 | C20 | 123.4° | 126.7° |
| C19 | C18 | C20 | 125.2° | 126.7° |
| C18 | C19 | H4 | 126.4° | 128.0° |
| C18 | C20 | H1 | 109.5° | 109.5° |
| C18 | C20 | H2 | 109.5° | 109.5° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| H1 | C20 | H2 | 109.5° | 109.4° |
| H1 | C20 | H3 | 109.5° | 109.4° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C6 | N4 | 119.8° | 120.0° |
| C9 | C8 | C6 | H7 | 120.0° | 120.0° |
| C9 | C8 | N4 | H7 | 122.6° | 120.0° |
| C9 | C8 | C6 | N3 | 17.6° | 75.0° |
| C9 | C8 | C6 | N1 | 163.2° | 105.0° |
| C9 | C8 | N4 | C10 | 49.2° | 60.0° |
| C9 | C8 | N4 | C12 | 131.7° | 120.3° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C8 | C9 | H8 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C6 | C8 | N4 | H7 | 119.9° | 120.0° |
| C8 | C6 | N3 | N1 | 179.3° | 180.0° |
| C8 | C6 | N3 | N2 | 179.8° | 180.0° |
| C6 | C8 | N4 | C10 | 68.3° | 60.0° |
| C6 | C8 | N4 | C12 | 110.9° | 119.7° |
| C8 | C6 | N1 | C4 | 1.1° | 0.0° |
| C8 | C6 | N1 | C5 | 179.9° | 180.0° |
| C6 | C8 | C9 | H8 | 180.0° | 60.0° |
| C6 | C8 | C9 | H9 | 60.0° | 60.0° |
| C6 | C8 | C9 | H10 | 60.0° | 180.0° |
| N4 | C8 | C6 | N3 | 102.2° | 44.9° |
| N4 | C8 | C6 | N1 | 77.1° | 135.0° |
| C8 | N4 | C10 | C12 | 179.2° | 179.7° |
| C8 | N4 | C12 | O1 | 0.2° | 0.0° |
| C8 | N4 | C10 | C11 | 179.8° | 179.9° |
| C8 | N4 | C12 | C13 | 179.9° | 179.8° |
| N4 | C8 | C9 | H8 | 63.4° | 180.0° |
| N4 | C8 | C9 | H9 | 176.6° | 60.0° |
| N4 | C8 | C9 | H10 | 56.6° | 60.0° |
| C8 | N4 | C10 | H11 | 0.2° | 0.0° |
| C6 | N3 | N2 | C5 | 0.2° | 0.0° |
| N3 | C6 | N1 | C4 | 179.6° | 180.0° |
| N3 | C6 | N1 | C5 | 0.5° | 0.0° |
| N3 | C6 | C8 | H7 | 137.6° | 165.0° |
| N2 | N3 | C6 | N1 | 0.5° | 0.0° |
| N3 | N2 | C5 | N1 | 0.1° | 0.0° |
| N3 | N2 | C5 | C3 | 179.4° | 179.6° |
| C6 | N1 | C5 | N2 | 0.4° | 0.0° |
| C6 | N1 | C4 | C5 | 178.9° | 180.0° |
| C6 | N1 | C4 | C1 | 179.9° | 179.9° |
| C6 | N1 | C5 | C3 | 179.8° | 179.6° |
| C6 | N1 | C4 | H6 | 0.2° | 0.0° |
| N1 | C6 | C8 | H7 | 43.2° | 15.0° |
| C10 | N4 | C12 | O1 | 179.0° | 179.7° |
| N4 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | N4 | C12 | C13 | 0.7° | 0.5° |
| N4 | C10 | C11 | C14 | 0.0° | 0.0° |
| C10 | N4 | C8 | H7 | 171.8° | 180.0° |
| N4 | C10 | C11 | H12 | 180.0° | 179.9° |
| N4 | C12 | O1 | C13 | 179.7° | 179.8° |
| C12 | N4 | C10 | C11 | 0.6° | 0.2° |
| N4 | C12 | C13 | C14 | 0.2° | 0.5° |
| N4 | C12 | C13 | C17 | 179.5° | 179.8° |
| C12 | N4 | C8 | H7 | 9.1° | 0.3° |
| C12 | N4 | C10 | H11 | 179.4° | 179.7° |
| O1 | C12 | C13 | C14 | 179.5° | 179.7° |
| O1 | C12 | C13 | C17 | 0.7° | 0.0° |
| C10 | C11 | C14 | H12 | 180.0° | 179.9° |
| C10 | C11 | C14 | C13 | 0.5° | 0.0° |
| C10 | C11 | C14 | N5 | 179.7° | 179.9° |
| C12 | C13 | C14 | C11 | 0.4° | 0.2° |
| C12 | C13 | C14 | C17 | 179.8° | 179.8° |
| C12 | C13 | C14 | N5 | 179.6° | 179.8° |
| C12 | C13 | C17 | C16 | 180.0° | 179.8° |
| C12 | C13 | C17 | H15 | 0.0° | 0.2° |
| N2 | C5 | N1 | C4 | 179.6° | 180.0° |
| N2 | C5 | N1 | C3 | 179.4° | 179.6° |
| N2 | C5 | C3 | F1 | 0.4° | 0.2° |
| N2 | C5 | C3 | C2 | 179.9° | 179.9° |
| N1 | C4 | C1 | H6 | 180.0° | 179.9° |
| C4 | N1 | C5 | C3 | 1.0° | 0.4° |
| N1 | C4 | C1 | C7 | 177.8° | 179.9° |
| N1 | C4 | C1 | C2 | 1.3° | 0.2° |
| C5 | N1 | C4 | C1 | 1.2° | 0.1° |
| N1 | C5 | C3 | F1 | 179.6° | 179.7° |
| N1 | C5 | C3 | C2 | 0.9° | 0.4° |
| C5 | N1 | C4 | H6 | 178.8° | 180.0° |
| C11 | C14 | C13 | N5 | 179.2° | 179.9° |
| C11 | C14 | C13 | C17 | 179.8° | 180.0° |
| C11 | C14 | N5 | C15 | 180.0° | 180.0° |
| C14 | C11 | C10 | H11 | 179.9° | 180.0° |
| C4 | C1 | C7 | O2 | 0.1° | 65.4° |
| C4 | C1 | C2 | C3 | 1.3° | 0.2° |
| C4 | C1 | C7 | C2 | 176.4° | 179.7° |
| C4 | C1 | C7 | C19 | 174.8° | 114.7° |
| C4 | C1 | C2 | H5 | 178.7° | 179.8° |
| C5 | C3 | F1 | C2 | 179.4° | 179.9° |
| C5 | C3 | C2 | C1 | 1.1° | 0.1° |
| C5 | C3 | C2 | H5 | 178.9° | 179.9° |
| C14 | C13 | C17 | C16 | 0.2° | 0.1° |
| C13 | C14 | N5 | C15 | 0.8° | 0.1° |
| C13 | C14 | C11 | H12 | 179.5° | 179.9° |
| C14 | C13 | C17 | H15 | 179.8° | 180.0° |
| C17 | C13 | C14 | N5 | 0.6° | 0.1° |
| C13 | C17 | C16 | H15 | 180.0° | 180.0° |
| C13 | C17 | C16 | C15 | 0.1° | 0.1° |
| C13 | C17 | C16 | H14 | 179.9° | 180.0° |
| C14 | N5 | C15 | C16 | 0.4° | 0.1° |
| N5 | C14 | C11 | H12 | 0.3° | 0.0° |
| C14 | N5 | C15 | H13 | 179.6° | 180.0° |
| C17 | C16 | C15 | N5 | 0.0° | 0.1° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| O2 | C7 | C1 | C19 | 174.7° | 179.9° |
| O2 | C7 | C1 | C2 | 176.3° | 114.9° |
| C7 | O2 | N6 | C18 | 0.6° | 0.2° |
| O2 | C7 | C19 | C18 | 2.2° | 0.1° |
| O2 | C7 | C19 | H4 | 177.8° | 179.8° |
| N6 | O2 | C7 | C1 | 177.3° | 180.0° |
| N6 | O2 | C7 | C19 | 1.7° | 0.0° |
| O2 | N6 | C18 | C19 | 0.8° | 0.3° |
| O2 | N6 | C18 | C20 | 180.0° | 180.0° |
| F1 | C3 | C2 | C1 | 179.5° | 180.0° |
| F1 | C3 | C2 | H5 | 0.5° | 0.0° |
| C3 | C2 | C1 | C7 | 177.7° | 179.9° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C1 | C7 | C19 | C18 | 177.4° | 179.8° |
| C1 | C7 | C19 | H4 | 2.6° | 0.3° |
| C7 | C1 | C2 | H5 | 2.3° | 0.1° |
| C7 | C1 | C4 | H6 | 2.2° | 0.0° |
| C2 | C1 | C7 | C19 | 1.7° | 65.0° |
| C2 | C1 | C4 | H6 | 178.7° | 179.7° |
| N5 | C15 | C16 | H13 | 180.0° | 179.9° |
| N5 | C15 | C16 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H15 | 179.9° | 180.0° |
| C7 | C19 | C18 | N6 | 1.8° | 0.3° |
| C7 | C19 | C18 | H4 | 180.0° | 179.9° |
| C7 | C19 | C18 | C20 | 179.0° | 180.0° |
| N6 | C18 | C19 | C20 | 179.2° | 179.7° |
| N6 | C18 | C20 | H1 | 0.0° | 90.4° |
| N6 | C18 | C20 | H2 | 120.0° | 29.6° |
| N6 | C18 | C20 | H3 | 120.0° | 149.7° |
| N6 | C18 | C19 | H4 | 178.2° | 179.7° |
| C19 | C18 | C20 | H1 | 179.1° | 90.0° |
| C19 | C18 | C20 | H2 | 60.9° | 150.0° |
| C19 | C18 | C20 | H3 | 59.1° | 29.9° |
| C18 | C20 | H1 | H2 | 120.0° | 120.0° |
| C18 | C20 | H1 | H3 | 120.0° | 120.0° |
| C18 | C20 | H2 | H3 | 120.0° | 120.1° |
| C20 | C18 | C19 | H4 | 1.0° | 0.0° |
| H1 | C20 | H2 | H3 | 120.0° | 119.9° |
| H7 | C8 | C9 | H8 | 59.7° | 60.0° |
| H7 | C8 | C9 | H9 | 60.3° | 180.0° |
| H7 | C8 | C9 | H10 | 179.7° | 60.0° |
| H8 | C9 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.1° |
| H13 | C15 | C16 | H14 | 0.0° | 0.0° |
| H14 | C16 | C17 | H15 | 0.1° | 0.0° |
