SZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.33Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.34Å | Aromatic |
| C21 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| C16 | N4 | sing | 1.38Å | 1.33Å | Aromatic |
| N5 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| N4 | C15 | sing | 1.36Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N3 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.39Å | |
| C7 | F1 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| N6 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| N6 | C8 | sing | 1.36Å | 1.32Å | Aromatic |
| C10 | O2 | sing | 1.34Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.48Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C8 | C1 | sing | 1.47Å | 1.31Å | |
| C8 | C9 | doub | 1.36Å | 1.34Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| O2 | C9 | sing | 1.34Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 118.9° | 120.6° |
| C19 | C18 | C17 | 118.5° | 120.5° |
| C19 | C18 | H17 | 120.7° | 119.8° |
| C18 | C19 | H18 | 120.6° | 119.7° |
| C19 | C20 | C21 | 120.1° | 119.9° |
| C19 | C20 | H10 | 119.9° | 120.1° |
| C20 | C19 | H18 | 120.6° | 119.6° |
| C18 | C17 | C16 | 120.1° | 119.7° |
| C18 | C17 | H9 | 119.9° | 120.2° |
| C17 | C18 | H17 | 120.8° | 119.8° |
| C20 | C21 | C16 | 120.9° | 119.4° |
| C20 | C21 | N5 | 130.8° | 133.6° |
| C21 | C20 | H10 | 120.0° | 120.1° |
| C17 | C16 | C21 | 121.5° | 119.9° |
| C17 | C16 | N4 | 130.1° | 134.1° |
| C16 | C17 | H9 | 120.0° | 120.2° |
| C16 | C21 | N5 | 108.3° | 107.0° |
| C21 | C16 | N4 | 108.4° | 106.0° |
| C21 | N5 | C15 | 106.2° | 109.6° |
| C16 | N4 | C15 | 106.5° | 107.3° |
| C16 | N4 | H22 | 126.7° | 126.3° |
| N5 | C15 | N4 | 110.7° | 110.1° |
| N5 | C15 | C14 | 126.0° | 125.0° |
| N4 | C15 | C14 | 123.3° | 125.0° |
| C15 | N4 | H22 | 126.8° | 126.4° |
| C15 | C14 | C13 | 106.0° | 109.4° |
| C15 | C14 | H15 | 110.3° | 109.4° |
| C15 | C14 | H16 | 110.3° | 109.5° |
| C14 | C13 | N3 | 112.3° | 109.4° |
| C14 | C13 | H7 | 108.7° | 109.5° |
| C14 | C13 | H8 | 108.7° | 109.5° |
| C13 | C14 | H15 | 110.3° | 109.5° |
| C13 | C14 | H16 | 110.3° | 109.5° |
| C13 | N3 | C12 | 105.2° | 111.0° |
| C13 | N3 | H2 | 110.5° | 111.0° |
| N3 | C13 | H7 | 108.8° | 109.4° |
| N3 | C13 | H8 | 108.8° | 109.5° |
| C5 | C4 | N2 | 121.7° | 120.8° |
| C4 | C5 | C6 | 116.6° | 119.2° |
| C5 | C4 | H4 | 119.2° | 119.6° |
| C4 | C5 | H5 | 121.7° | 120.4° |
| C4 | N2 | C3 | 120.4° | 121.8° |
| N2 | C4 | H4 | 119.2° | 119.6° |
| C5 | C6 | C7 | 121.4° | 118.4° |
| C6 | C5 | H5 | 121.7° | 120.4° |
| C5 | C6 | H6 | 119.3° | 120.8° |
| N2 | C3 | C7 | 119.2° | 120.7° |
| N2 | C3 | C2 | 123.4° | 119.7° |
| N3 | C12 | C11 | 111.6° | 109.5° |
| C12 | N3 | H2 | 110.5° | 111.0° |
| N3 | C12 | H13 | 108.9° | 109.4° |
| N3 | C12 | H14 | 108.9° | 109.5° |
| C12 | C11 | C10 | 115.1° | 109.5° |
| C12 | C11 | H11 | 108.1° | 109.5° |
| C12 | C11 | H12 | 108.1° | 109.4° |
| C11 | C12 | H13 | 109.0° | 109.4° |
| C11 | C12 | H14 | 108.9° | 109.5° |
| C6 | C7 | C3 | 120.7° | 119.1° |
| C6 | C7 | F1 | 119.2° | 120.4° |
| C7 | C6 | H6 | 119.3° | 120.8° |
| C7 | C3 | C2 | 117.4° | 119.6° |
| C3 | C7 | F1 | 120.1° | 120.4° |
| C3 | C2 | N1 | 113.7° | 109.5° |
| C3 | C2 | H19 | 108.4° | 109.5° |
| C3 | C2 | H20 | 108.4° | 109.4° |
| C11 | C10 | N6 | 126.6° | 125.4° |
| C11 | C10 | O2 | 122.6° | 125.3° |
| C10 | C11 | H11 | 108.1° | 109.5° |
| C10 | C11 | H12 | 108.1° | 109.4° |
| C10 | N6 | C8 | 104.4° | 108.5° |
| N6 | C10 | O2 | 110.8° | 109.3° |
| N6 | C8 | C1 | 125.1° | 126.5° |
| N6 | C8 | C9 | 111.0° | 107.2° |
| C10 | O2 | C9 | 107.4° | 108.2° |
| C2 | N1 | C1 | 124.0° | 120.0° |
| C2 | N1 | H1 | 118.0° | 120.0° |
| N1 | C2 | H19 | 108.4° | 109.5° |
| N1 | C2 | H20 | 108.4° | 109.5° |
| N1 | C1 | C8 | 121.4° | 120.0° |
| N1 | C1 | O1 | 122.2° | 120.0° |
| C1 | N1 | H1 | 118.0° | 120.0° |
| C1 | C8 | C9 | 123.9° | 126.4° |
| C8 | C1 | O1 | 116.4° | 120.0° |
| C8 | C9 | O2 | 106.4° | 106.9° |
| C8 | C9 | H21 | 126.8° | 126.6° |
| O2 | C9 | H21 | 126.8° | 126.6° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H19 | C2 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H9 | 179.9° | 179.9° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.0° | 0.2° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.0° |
| C19 | C20 | C21 | N5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.0° |
| C18 | C17 | C16 | N4 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.0° |
| C20 | C21 | C16 | N5 | 180.0° | 180.0° |
| C20 | C21 | C16 | N4 | 180.0° | 180.0° |
| C20 | C21 | N5 | C15 | 179.4° | 179.8° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C17 | C16 | C21 | N4 | 180.0° | 180.0° |
| C17 | C16 | C21 | N5 | 180.0° | 180.0° |
| C17 | C16 | N4 | C15 | 179.4° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | N4 | H22 | 0.6° | 0.1° |
| C16 | C21 | N5 | C15 | 0.6° | 0.2° |
| C21 | C16 | N4 | C15 | 0.6° | 0.1° |
| C21 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C21 | C20 | H10 | 180.0° | 180.0° |
| C21 | C16 | N4 | H22 | 179.4° | 179.9° |
| N5 | C21 | C16 | N4 | 0.0° | 0.0° |
| C21 | N5 | C15 | N4 | 1.0° | 0.3° |
| C21 | N5 | C15 | C14 | 179.0° | 180.0° |
| N5 | C21 | C20 | H10 | 0.0° | 0.1° |
| C16 | N4 | C15 | N5 | 1.0° | 0.2° |
| C16 | N4 | C15 | H22 | 180.0° | 180.0° |
| C16 | N4 | C15 | C14 | 179.1° | 179.9° |
| N4 | C16 | C17 | H9 | 0.0° | 0.0° |
| N5 | C15 | N4 | C14 | 178.1° | 179.7° |
| N5 | C15 | C14 | C13 | 141.1° | 55.4° |
| N5 | C15 | C14 | H15 | 99.4° | 175.4° |
| N5 | C15 | C14 | H16 | 21.7° | 64.7° |
| N5 | C15 | N4 | H22 | 179.0° | 179.8° |
| N4 | C15 | C14 | C13 | 36.7° | 125.0° |
| N4 | C15 | C14 | H15 | 82.8° | 5.0° |
| N4 | C15 | C14 | H16 | 156.1° | 115.0° |
| C15 | C14 | C13 | H15 | 119.5° | 120.0° |
| C15 | C14 | C13 | H16 | 119.5° | 120.0° |
| C15 | C14 | C13 | N3 | 178.6° | 180.0° |
| C15 | C14 | C13 | H7 | 58.2° | 60.0° |
| C15 | C14 | C13 | H8 | 60.9° | 60.0° |
| C15 | C14 | H15 | H16 | 121.6° | 120.0° |
| C14 | C15 | N4 | H22 | 0.9° | 0.1° |
| C14 | C13 | N3 | H7 | 120.4° | 120.0° |
| C14 | C13 | N3 | H8 | 120.4° | 120.0° |
| C14 | C13 | N3 | C12 | 56.2° | 179.9° |
| C14 | C13 | N3 | H2 | 175.5° | 56.0° |
| C14 | C13 | H7 | H8 | 118.7° | 120.1° |
| C13 | C14 | H15 | H16 | 121.6° | 120.1° |
| C13 | N3 | C12 | H2 | 119.3° | 123.9° |
| C13 | N3 | C12 | C11 | 174.2° | 180.0° |
| N3 | C13 | H7 | H8 | 118.7° | 120.0° |
| C13 | N3 | C12 | H13 | 65.4° | 60.0° |
| C13 | N3 | C12 | H14 | 53.9° | 60.0° |
| N3 | C13 | C14 | H15 | 61.9° | 60.0° |
| N3 | C13 | C14 | H16 | 59.2° | 60.0° |
| C5 | C4 | N2 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | N2 | C3 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| N2 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | N2 | C3 | C7 | 0.3° | 0.0° |
| C4 | N2 | C3 | C2 | 179.0° | 180.0° |
| N2 | C4 | C5 | H5 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C3 | 0.2° | 0.1° |
| C5 | C6 | C7 | F1 | 179.6° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.7° |
| N2 | C3 | C7 | C6 | 0.3° | 0.0° |
| N2 | C3 | C7 | C2 | 178.8° | 180.0° |
| N2 | C3 | C7 | F1 | 179.5° | 180.0° |
| N2 | C3 | C2 | N1 | 12.6° | 90.0° |
| C3 | N2 | C4 | H4 | 179.8° | 179.7° |
| N2 | C3 | C2 | H19 | 108.0° | 150.0° |
| N2 | C3 | C2 | H20 | 133.2° | 30.0° |
| N3 | C12 | C11 | H13 | 120.3° | 120.0° |
| N3 | C12 | C11 | H14 | 120.3° | 120.1° |
| N3 | C12 | C11 | C10 | 60.5° | 180.0° |
| C12 | N3 | C13 | H7 | 64.3° | 60.0° |
| C12 | N3 | C13 | H8 | 176.6° | 60.0° |
| N3 | C12 | C11 | H11 | 178.6° | 59.9° |
| N3 | C12 | C11 | H12 | 60.3° | 60.0° |
| N3 | C12 | H13 | H14 | 119.0° | 120.0° |
| C12 | C11 | C10 | H11 | 120.8° | 120.1° |
| C12 | C11 | C10 | H12 | 120.8° | 120.0° |
| C12 | C11 | C10 | N6 | 49.6° | 90.0° |
| C12 | C11 | C10 | O2 | 131.6° | 90.0° |
| C11 | C12 | N3 | H2 | 54.9° | 56.1° |
| C12 | C11 | H11 | H12 | 117.4° | 120.0° |
| C11 | C12 | H13 | H14 | 119.0° | 120.0° |
| C6 | C7 | C3 | F1 | 179.8° | 179.9° |
| C6 | C7 | C3 | C2 | 179.1° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C7 | C3 | C2 | N1 | 168.7° | 90.0° |
| C3 | C7 | C6 | H6 | 179.8° | 179.9° |
| C7 | C3 | C2 | H19 | 70.7° | 30.0° |
| C7 | C3 | C2 | H20 | 48.0° | 150.0° |
| C2 | C3 | C7 | F1 | 0.7° | 0.1° |
| C3 | C2 | N1 | H19 | 120.6° | 120.0° |
| C3 | C2 | N1 | H20 | 120.6° | 120.0° |
| C3 | C2 | N1 | C1 | 73.6° | 180.0° |
| C3 | C2 | N1 | H1 | 106.5° | 0.3° |
| C3 | C2 | H19 | H20 | 118.1° | 119.9° |
| F1 | C7 | C6 | H6 | 0.4° | 0.0° |
| C11 | C10 | N6 | O2 | 178.8° | 180.0° |
| C11 | C10 | N6 | C8 | 178.5° | 179.8° |
| C11 | C10 | O2 | C9 | 179.8° | 180.0° |
| C10 | C11 | H11 | H12 | 117.4° | 120.0° |
| C10 | C11 | C12 | H13 | 59.8° | 60.0° |
| C10 | C11 | C12 | H14 | 179.1° | 60.0° |
| C10 | N6 | C8 | C1 | 177.7° | 180.0° |
| C10 | N6 | C8 | C9 | 1.8° | 0.3° |
| N6 | C10 | O2 | C9 | 1.3° | 0.0° |
| N6 | C10 | C11 | H11 | 170.5° | 150.0° |
| N6 | C10 | C11 | H12 | 71.2° | 30.0° |
| C8 | N6 | C10 | O2 | 0.3° | 0.2° |
| N6 | C8 | C1 | N1 | 1.1° | 0.3° |
| N6 | C8 | C1 | C9 | 179.4° | 179.7° |
| N6 | C8 | C1 | O1 | 178.1° | 179.7° |
| N6 | C8 | C9 | O2 | 2.6° | 0.3° |
| N6 | C8 | C9 | H21 | 177.4° | 179.8° |
| C10 | O2 | C9 | C8 | 2.3° | 0.2° |
| O2 | C10 | C11 | H11 | 10.8° | 30.0° |
| O2 | C10 | C11 | H12 | 107.5° | 150.0° |
| C10 | O2 | C9 | H21 | 177.7° | 179.9° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| C2 | N1 | C1 | C8 | 179.9° | 180.0° |
| C2 | N1 | C1 | O1 | 3.3° | 0.0° |
| N1 | C2 | H19 | H20 | 118.1° | 120.0° |
| N1 | C1 | C8 | O1 | 177.0° | 180.0° |
| N1 | C1 | C8 | C9 | 178.4° | 180.0° |
| C1 | N1 | C2 | H19 | 165.8° | 60.0° |
| C1 | N1 | C2 | H20 | 47.0° | 60.0° |
| C1 | C8 | C9 | O2 | 176.9° | 180.0° |
| C8 | C1 | N1 | H1 | 0.1° | 0.3° |
| C1 | C8 | C9 | H21 | 3.1° | 0.1° |
| C9 | C8 | C1 | O1 | 1.4° | 0.0° |
| C8 | C9 | O2 | H21 | 180.0° | 180.0° |
| O1 | C1 | N1 | H1 | 176.7° | 179.7° |
| H1 | N1 | C2 | H19 | 14.2° | 120.3° |
| H1 | N1 | C2 | H20 | 132.9° | 119.7° |
| H2 | N3 | C13 | H7 | 55.1° | 63.9° |
| H2 | N3 | C13 | H8 | 64.1° | 176.1° |
| H2 | N3 | C12 | H13 | 175.2° | 176.1° |
| H2 | N3 | C12 | H14 | 65.4° | 63.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.4° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H7 | C13 | C14 | H15 | 177.7° | 180.0° |
| H7 | C13 | C14 | H16 | 61.3° | 60.0° |
| H8 | C13 | C14 | H15 | 58.6° | 60.0° |
| H8 | C13 | C14 | H16 | 179.6° | NaN° |
| H9 | C17 | C18 | H17 | 0.0° | 0.0° |
| H10 | C20 | C19 | H18 | 0.0° | 0.0° |
| H11 | C11 | C12 | H13 | 61.1° | 60.0° |
| H11 | C11 | C12 | H14 | 58.3° | 180.0° |
| H12 | C11 | C12 | H13 | 179.4° | 180.0° |
| H12 | C11 | C12 | H14 | 60.0° | 60.0° |
| H17 | C18 | C19 | H18 | 0.0° | 0.1° |
