622
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C21 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.39Å | 1.34Å | |
| C11 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C14 | sing | 1.46Å | 1.46Å | |
| C10 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | F2 | sing | 1.35Å | 1.32Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C19 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| F1 | C18 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | O1 | sing | 1.36Å | 1.38Å | |
| C16 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C20 | sing | 1.43Å | 1.42Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C7 | 111.6° | 110.0° |
| N2 | C3 | N1 | 126.4° | 133.2° |
| N2 | C3 | C4 | 105.0° | 106.9° |
| C3 | N2 | H18 | 124.2° | 125.0° |
| N2 | C7 | C6 | 109.0° | 109.9° |
| N2 | C7 | H15 | 125.5° | 125.1° |
| C7 | N2 | H18 | 124.2° | 125.0° |
| C3 | N1 | C2 | 113.9° | 121.7° |
| N1 | C3 | C4 | 128.6° | 119.9° |
| N1 | C2 | C1 | 123.6° | 121.6° |
| N1 | C2 | H7 | 118.2° | 119.2° |
| C3 | C4 | C6 | 109.0° | 106.2° |
| C3 | C4 | C5 | 114.7° | 119.5° |
| C2 | C1 | C5 | 120.5° | 119.4° |
| C2 | C1 | C21 | 119.3° | 120.3° |
| C1 | C2 | H7 | 118.2° | 119.2° |
| C7 | C6 | C4 | 105.4° | 106.8° |
| C7 | C6 | C8 | 127.1° | 126.6° |
| C6 | C7 | H15 | 125.5° | 125.0° |
| C12 | C13 | C9 | 118.7° | 118.5° |
| C13 | C12 | C11 | 119.9° | 119.2° |
| C13 | C12 | H1 | 120.0° | 120.3° |
| C12 | C13 | H2 | 120.7° | 120.8° |
| C13 | C9 | C8 | 121.8° | 120.3° |
| C13 | C9 | C10 | 116.6° | 119.3° |
| C9 | C13 | H2 | 120.7° | 120.7° |
| C6 | C4 | C5 | 136.3° | 134.3° |
| C4 | C6 | C8 | 127.5° | 126.5° |
| C4 | C5 | C1 | 118.7° | 118.0° |
| C4 | C5 | H14 | 120.6° | 121.0° |
| C12 | C11 | N4 | 123.0° | 119.7° |
| C12 | C11 | N3 | 121.9° | 120.6° |
| C11 | C12 | H1 | 120.0° | 120.5° |
| C6 | C8 | C9 | 111.8° | 109.5° |
| C6 | C8 | H16 | 108.9° | 109.4° |
| C6 | C8 | H17 | 108.9° | 109.4° |
| C5 | C1 | C21 | 120.2° | 120.3° |
| C1 | C5 | H14 | 120.7° | 121.0° |
| C1 | C21 | H11 | 109.5° | 109.5° |
| C1 | C21 | H12 | 109.4° | 109.5° |
| C1 | C21 | H13 | 109.5° | 109.5° |
| C8 | C9 | C10 | 121.6° | 120.4° |
| C9 | C8 | H16 | 108.9° | 109.5° |
| C9 | C8 | H17 | 108.9° | 109.5° |
| C9 | C10 | N3 | 125.5° | 120.8° |
| C9 | C10 | F2 | 117.3° | 119.5° |
| N4 | C11 | N3 | 115.1° | 119.7° |
| C11 | N4 | C14 | 126.3° | 120.0° |
| C11 | N4 | H19 | 105.1° | 120.0° |
| C11 | N3 | C10 | 117.5° | 121.6° |
| N4 | C14 | C15 | 114.6° | 109.5° |
| N4 | C14 | H3 | 108.2° | 109.5° |
| N4 | C14 | H4 | 108.2° | 109.5° |
| C14 | N4 | H19 | 105.1° | 120.0° |
| N3 | C10 | F2 | 117.2° | 119.6° |
| C14 | C15 | C19 | 119.9° | 120.4° |
| C14 | C15 | C16 | 122.0° | 120.5° |
| C15 | C14 | H3 | 108.2° | 109.4° |
| C15 | C14 | H4 | 108.1° | 109.4° |
| C15 | C19 | C18 | 118.6° | 118.4° |
| C19 | C15 | C16 | 118.2° | 119.1° |
| C15 | C19 | H6 | 120.7° | 120.8° |
| C19 | C18 | F1 | 121.4° | 120.3° |
| C19 | C18 | C17 | 119.1° | 119.3° |
| C18 | C19 | H6 | 120.7° | 120.8° |
| F1 | C18 | C17 | 119.5° | 120.4° |
| C15 | C16 | O1 | 119.4° | 119.7° |
| C15 | C16 | N5 | 123.5° | 120.7° |
| C18 | C17 | N5 | 123.0° | 120.8° |
| C18 | C17 | H5 | 118.5° | 119.6° |
| O1 | C16 | N5 | 117.0° | 119.6° |
| C16 | O1 | C20 | 118.0° | 117.0° |
| C16 | N5 | C17 | 117.6° | 121.7° |
| N5 | C17 | H5 | 118.5° | 119.6° |
| O1 | C20 | H8 | 109.5° | 109.5° |
| O1 | C20 | H9 | 109.4° | 109.4° |
| O1 | C20 | H10 | 109.5° | 109.4° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N2 | C7 | H18 | 180.0° | 179.2° |
| N2 | C3 | N1 | C4 | 179.2° | 179.4° |
| N2 | C3 | N1 | C2 | 179.5° | 179.7° |
| C3 | N2 | C7 | C6 | 0.6° | 0.8° |
| N2 | C3 | C4 | C6 | 0.4° | 0.4° |
| N2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C3 | N2 | C7 | H15 | 179.4° | 179.7° |
| C7 | N2 | C3 | N1 | 180.0° | 179.8° |
| C7 | N2 | C3 | C4 | 0.6° | 0.8° |
| N2 | C7 | C6 | H15 | 180.0° | 179.5° |
| N2 | C7 | C6 | C4 | 0.3° | 0.5° |
| N2 | C7 | C6 | C8 | 179.4° | 179.5° |
| C3 | N1 | C2 | C1 | 0.3° | 0.0° |
| N1 | C3 | C4 | C6 | 179.8° | 180.0° |
| N1 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | N1 | C2 | H7 | 179.7° | 180.0° |
| N1 | C3 | N2 | H18 | 0.0° | 0.6° |
| C2 | N1 | C3 | C4 | 0.2° | 0.2° |
| N1 | C2 | C1 | H7 | 180.0° | 179.9° |
| N1 | C2 | C1 | C5 | 0.3° | 0.0° |
| N1 | C2 | C1 | C21 | 179.7° | 179.8° |
| C3 | C4 | C6 | C7 | 0.1° | 0.0° |
| C3 | C4 | C6 | C5 | 179.9° | 179.4° |
| C3 | C4 | C6 | C8 | 179.8° | 180.0° |
| C3 | C4 | C5 | C1 | 0.3° | 0.5° |
| C3 | C4 | C5 | H14 | 179.7° | 179.5° |
| C4 | C3 | N2 | H18 | 179.4° | 180.0° |
| C2 | C1 | C5 | C4 | 0.4° | 0.2° |
| C2 | C1 | C5 | C21 | 179.9° | 179.7° |
| C2 | C1 | C21 | H11 | 90.1° | 90.3° |
| C2 | C1 | C21 | H12 | 150.0° | 29.7° |
| C2 | C1 | C21 | H13 | 30.0° | 149.7° |
| C2 | C1 | C5 | H14 | 179.7° | 179.8° |
| C7 | C6 | C4 | C8 | 179.7° | 180.0° |
| C7 | C6 | C4 | C5 | 180.0° | 179.4° |
| C7 | C6 | C8 | C9 | 13.2° | 95.0° |
| C7 | C6 | C8 | H16 | 107.2° | 24.9° |
| C7 | C6 | C8 | H17 | 133.5° | 145.0° |
| C6 | C7 | N2 | H18 | 179.4° | 180.0° |
| C12 | C13 | C9 | H2 | 180.0° | 179.1° |
| C13 | C12 | C11 | H1 | 180.0° | 179.5° |
| C12 | C13 | C9 | C8 | 179.0° | 179.4° |
| C12 | C13 | C9 | C10 | 0.1° | 0.6° |
| C13 | C12 | C11 | N4 | 179.8° | 179.4° |
| C13 | C12 | C11 | N3 | 0.3° | 0.5° |
| C9 | C13 | C12 | C11 | 0.4° | 0.8° |
| C13 | C9 | C8 | C6 | 88.8° | 100.0° |
| C13 | C9 | C8 | C10 | 178.8° | 180.0° |
| C13 | C9 | C10 | N3 | 0.3° | 0.0° |
| C13 | C9 | C10 | F2 | 178.4° | 179.7° |
| C9 | C13 | C12 | H1 | 179.6° | 179.7° |
| C13 | C9 | C8 | H16 | 31.6° | 20.0° |
| C13 | C9 | C8 | H17 | 150.9° | 140.0° |
| C6 | C4 | C5 | C1 | 179.8° | 179.8° |
| C4 | C6 | C8 | C9 | 166.5° | 85.0° |
| C6 | C4 | C5 | H14 | 0.2° | 0.2° |
| C4 | C6 | C7 | H15 | 179.7° | 180.0° |
| C4 | C6 | C8 | H16 | 73.1° | 155.0° |
| C4 | C6 | C8 | H17 | 46.1° | 35.0° |
| C5 | C4 | C6 | C8 | 0.2° | 0.6° |
| C4 | C5 | C1 | H14 | 180.0° | 180.0° |
| C4 | C5 | C1 | C21 | 179.7° | 180.0° |
| C12 | C11 | N4 | N3 | 179.9° | 180.0° |
| C12 | C11 | N4 | C14 | 159.5° | 0.0° |
| C12 | C11 | N3 | C10 | 0.1° | 0.0° |
| C11 | C12 | C13 | H2 | 179.6° | 180.0° |
| C12 | C11 | N4 | H19 | 37.3° | 180.0° |
| C6 | C8 | C9 | H16 | 120.4° | 120.0° |
| C6 | C8 | C9 | H17 | 120.4° | 120.0° |
| C6 | C8 | C9 | C10 | 90.0° | 80.0° |
| C8 | C6 | C7 | H15 | 0.6° | 0.0° |
| C6 | C8 | H16 | H17 | 118.9° | 120.0° |
| C5 | C1 | C2 | H7 | 179.6° | 180.0° |
| C5 | C1 | C21 | H11 | 90.0° | 90.0° |
| C5 | C1 | C21 | H12 | 30.0° | 150.1° |
| C5 | C1 | C21 | H13 | 150.0° | 30.0° |
| C21 | C1 | C2 | H7 | 0.3° | 0.3° |
| C1 | C21 | H11 | H12 | 120.0° | 120.0° |
| C1 | C21 | H11 | H13 | 120.0° | 120.0° |
| C1 | C21 | H12 | H13 | 120.0° | 120.0° |
| C21 | C1 | C5 | H14 | 0.3° | 0.0° |
| C8 | C9 | C10 | N3 | 178.6° | 180.0° |
| C8 | C9 | C10 | F2 | 0.5° | 0.3° |
| C8 | C9 | C13 | H2 | 1.0° | 0.3° |
| C9 | C8 | H16 | H17 | 118.9° | 120.0° |
| C9 | C10 | N3 | C11 | 0.4° | 0.3° |
| C9 | C10 | N3 | F2 | 178.1° | 179.7° |
| C10 | C9 | C13 | H2 | 179.9° | 179.7° |
| C10 | C9 | C8 | H16 | 149.6° | 160.0° |
| C10 | C9 | C8 | H17 | 30.3° | 40.0° |
| C11 | N4 | C14 | H19 | 122.2° | 180.0° |
| N4 | C11 | N3 | C10 | 179.8° | 180.0° |
| C11 | N4 | C14 | C15 | 140.7° | 180.0° |
| N4 | C11 | C12 | H1 | 0.2° | 0.0° |
| C11 | N4 | C14 | H3 | 20.0° | 60.0° |
| C11 | N4 | C14 | H4 | 98.5° | 60.1° |
| N3 | C11 | N4 | C14 | 20.6° | 180.0° |
| C11 | N3 | C10 | F2 | 178.5° | 180.0° |
| N3 | C11 | C12 | H1 | 179.7° | 180.0° |
| N3 | C11 | N4 | H19 | 142.8° | 0.0° |
| N4 | C14 | C15 | H3 | 120.8° | 120.1° |
| N4 | C14 | C15 | H4 | 120.8° | 120.0° |
| N4 | C14 | C15 | C19 | 10.1° | 100.3° |
| N4 | C14 | C15 | C16 | 169.8° | 80.0° |
| N4 | C14 | H3 | H4 | 117.7° | 120.1° |
| C14 | C15 | C19 | C16 | 179.9° | 179.7° |
| C14 | C15 | C19 | C18 | 179.0° | 179.9° |
| C14 | C15 | C16 | O1 | 1.8° | 0.0° |
| C14 | C15 | C16 | N5 | 179.6° | 179.9° |
| C15 | C14 | H3 | H4 | 117.6° | 119.9° |
| C14 | C15 | C19 | H6 | 1.0° | 0.0° |
| C15 | C14 | N4 | H19 | 97.0° | 0.0° |
| C15 | C19 | C18 | H6 | 180.0° | 179.9° |
| C15 | C19 | C18 | F1 | 179.8° | 179.7° |
| C15 | C19 | C18 | C17 | 0.8° | 0.1° |
| C19 | C15 | C16 | O1 | 178.2° | 179.7° |
| C19 | C15 | C16 | N5 | 0.5° | 0.3° |
| C19 | C15 | C14 | H3 | 130.9° | 19.8° |
| C19 | C15 | C14 | H4 | 110.7° | 139.7° |
| C19 | C18 | F1 | C17 | 179.0° | 179.8° |
| C18 | C19 | C15 | C16 | 1.0° | 0.3° |
| C19 | C18 | C17 | N5 | 0.0° | 0.2° |
| C19 | C18 | C17 | H5 | 180.0° | 179.9° |
| F1 | C18 | C17 | N5 | 179.0° | 180.0° |
| F1 | C18 | C17 | H5 | 1.0° | 0.3° |
| F1 | C18 | C19 | H6 | 0.2° | 0.2° |
| C15 | C16 | O1 | N5 | 178.8° | 179.9° |
| C15 | C16 | N5 | C17 | 0.3° | 0.1° |
| C15 | C16 | O1 | C20 | 170.4° | 180.0° |
| C16 | C15 | C14 | H3 | 49.1° | 160.0° |
| C16 | C15 | C14 | H4 | 69.4° | 40.0° |
| C16 | C15 | C19 | H6 | 179.0° | 179.7° |
| C18 | C17 | N5 | C16 | 0.6° | 0.2° |
| C18 | C17 | N5 | H5 | 180.0° | 179.7° |
| C17 | C18 | C19 | H6 | 179.2° | 180.0° |
| O1 | C16 | N5 | C17 | 179.0° | 180.0° |
| C16 | O1 | C20 | H8 | 180.0° | 180.0° |
| C16 | O1 | C20 | H9 | 60.0° | 60.0° |
| C16 | O1 | C20 | H10 | 60.0° | 60.0° |
| N5 | C16 | O1 | C20 | 10.9° | 0.1° |
| C16 | N5 | C17 | H5 | 179.5° | 179.9° |
| O1 | C20 | H8 | H9 | 120.0° | 120.0° |
| O1 | C20 | H8 | H10 | 120.0° | 120.0° |
| O1 | C20 | H9 | H10 | 120.0° | 119.9° |
| H1 | C12 | C13 | H2 | 0.4° | 0.6° |
| H3 | C14 | N4 | H19 | 142.2° | 120.0° |
| H4 | C14 | N4 | H19 | 23.7° | 119.9° |
| H8 | C20 | H9 | H10 | 120.0° | 120.1° |
| H11 | C21 | H12 | H13 | 120.0° | 120.0° |
| H15 | C7 | N2 | H18 | 0.6° | 0.5° |
