DFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.48Å | 1.40Å | Aromatic |
| C10 | N90 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | N90 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.47Å | 1.40Å | Aromatic |
| N9 | C4 | sing | 1.38Å | 1.34Å | |
| N9 | C8 | sing | 1.46Å | 1.47Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N90 | H90 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C1 | C18 | sing | 1.48Å | 1.40Å | Aromatic |
| C23 | C8 | sing | 1.53Å | 1.54Å | |
| C23 | O24 | sing | 1.43Å | 1.44Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 121.2° | 122.7° |
| N1 | C2 | H2 | 119.4° | 118.6° |
| C2 | N1 | C6 | 120.7° | 120.8° |
| N3 | C2 | H2 | 119.4° | 118.7° |
| C2 | N3 | C4 | 121.8° | 121.0° |
| C11 | C10 | N90 | 124.5° | 125.4° |
| C11 | C10 | C1 | 128.1° | 125.5° |
| C10 | C11 | C12 | 123.3° | 120.2° |
| C10 | C11 | C16 | 118.5° | 120.1° |
| N90 | C10 | C1 | 107.4° | 109.1° |
| C10 | N90 | C6 | 110.4° | 110.3° |
| C10 | N90 | H90 | 124.8° | 124.8° |
| C10 | C1 | C5 | 107.5° | 106.3° |
| C10 | C1 | C18 | 127.4° | 126.8° |
| C12 | C11 | C16 | 118.3° | 119.7° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.1° |
| C11 | C16 | C15 | 121.4° | 119.9° |
| C11 | C16 | H16 | 119.3° | 120.1° |
| C13 | C12 | H12 | 119.6° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.2° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C15 | 119.3° | 120.3° |
| C13 | C14 | H14 | 120.3° | 119.9° |
| C15 | C14 | H14 | 120.4° | 119.8° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H15 | 120.1° | 119.9° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C20 | C19 | C18 | 120.8° | 119.9° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C18 | C19 | H19 | 119.6° | 120.1° |
| C19 | C18 | C17 | 119.4° | 119.7° |
| C19 | C18 | C1 | 119.3° | 120.2° |
| C21 | C20 | H20 | 120.1° | 119.9° |
| C20 | C21 | C22 | 119.6° | 120.3° |
| C20 | C21 | H21 | 120.2° | 119.9° |
| C22 | C21 | H21 | 120.2° | 119.9° |
| C21 | C22 | C17 | 120.6° | 120.1° |
| C21 | C22 | H22 | 119.7° | 119.9° |
| C17 | C22 | H22 | 119.7° | 119.9° |
| C22 | C17 | C18 | 119.9° | 119.9° |
| C22 | C17 | H17 | 120.0° | 120.1° |
| N1 | C6 | C5 | 120.3° | 118.4° |
| N1 | C6 | N90 | 130.2° | 133.7° |
| C5 | C6 | N90 | 109.5° | 107.9° |
| C6 | C5 | C4 | 117.4° | 118.8° |
| C6 | C5 | C1 | 105.1° | 106.5° |
| C6 | N90 | H90 | 124.8° | 124.9° |
| C4 | C5 | C1 | 137.4° | 134.7° |
| C5 | C4 | N9 | 123.8° | 120.9° |
| C5 | C4 | N3 | 118.5° | 118.4° |
| C5 | C1 | C18 | 125.1° | 126.9° |
| C4 | N9 | C8 | 121.6° | 120.0° |
| C4 | N9 | H9 | 119.2° | 119.9° |
| N9 | C4 | N3 | 117.6° | 120.8° |
| C8 | N9 | H9 | 119.2° | 120.1° |
| N9 | C8 | C23 | 110.0° | 109.4° |
| N9 | C8 | H8C1 | 112.0° | 109.5° |
| N9 | C8 | H8C2 | 112.0° | 109.6° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C1 | 121.3° | 120.1° |
| C8 | C23 | O24 | 109.8° | 109.5° |
| C8 | C23 | H231 | 112.1° | 109.5° |
| C8 | C23 | H232 | 112.1° | 109.5° |
| C23 | C8 | H8C1 | 112.0° | 109.4° |
| C23 | C8 | H8C2 | 112.0° | 109.5° |
| O24 | C23 | H231 | 112.1° | 109.5° |
| O24 | C23 | H232 | 112.1° | 109.5° |
| C23 | O24 | H24 | 109.8° | 106.8° |
| H231 | C23 | H232 | 98.3° | 109.5° |
| H8C1 | C8 | H8C2 | 98.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.3° |
| C2 | N1 | C6 | N90 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.2° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| H2 | C2 | N1 | C6 | 179.9° | 180.0° |
| H2 | C2 | N3 | C4 | 179.5° | 180.0° |
| C11 | C10 | N90 | C1 | 179.4° | 180.0° |
| C10 | C11 | C12 | C16 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.0° |
| C10 | C11 | C16 | C15 | 179.9° | 179.7° |
| C10 | C11 | C16 | H16 | 0.1° | 0.3° |
| C11 | C10 | N90 | C6 | 179.8° | 180.0° |
| C11 | C10 | C1 | C5 | 179.7° | 179.8° |
| C11 | C10 | N90 | H90 | 0.2° | 0.0° |
| C11 | C10 | C1 | C18 | 1.1° | 0.0° |
| N90 | C10 | C11 | C12 | 169.0° | 59.9° |
| N90 | C10 | C11 | C16 | 11.1° | 120.3° |
| C10 | N90 | C6 | N1 | 179.8° | 180.0° |
| C10 | N90 | C6 | C5 | 0.3° | 0.3° |
| C10 | N90 | C6 | H90 | 180.0° | 180.0° |
| N90 | C10 | C1 | C5 | 0.3° | 0.2° |
| N90 | C10 | C1 | C18 | 179.5° | 180.0° |
| C1 | C10 | C11 | C12 | 11.7° | 120.0° |
| C1 | C10 | C11 | C16 | 168.2° | 59.7° |
| C10 | C1 | C18 | C19 | 106.4° | 120.2° |
| C10 | C1 | C5 | C6 | 0.2° | 0.4° |
| C1 | C10 | N90 | C6 | 0.4° | 0.0° |
| C10 | C1 | C5 | C4 | 179.8° | 179.5° |
| C10 | C1 | C5 | C18 | 179.1° | 179.8° |
| C1 | C10 | N90 | H90 | 179.6° | 180.0° |
| C10 | C1 | C18 | C17 | 74.0° | 60.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.6° |
| C12 | C11 | C16 | H16 | 179.9° | 179.9° |
| C16 | C11 | C12 | C13 | 0.1° | 0.2° |
| C16 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.4° |
| C11 | C16 | C15 | H15 | 179.9° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| H14 | C14 | C15 | C16 | 180.0° | 179.7° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.4° |
| C20 | C19 | C18 | H19 | 180.0° | 179.5° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | H21 | 179.8° | 179.7° |
| C20 | C19 | C18 | C17 | 0.0° | 0.4° |
| C20 | C19 | C18 | C1 | 179.6° | 179.8° |
| C18 | C19 | C20 | C21 | 0.2° | 0.5° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| C19 | C18 | C17 | C22 | 0.2° | 0.2° |
| C19 | C18 | C1 | C5 | 72.5° | 60.0° |
| C19 | C18 | C17 | C1 | 179.6° | 179.8° |
| C19 | C18 | C17 | H17 | 179.8° | 179.7° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.2° |
| H19 | C19 | C18 | C17 | 180.0° | 180.0° |
| H19 | C19 | C18 | C1 | 0.4° | 0.2° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 179.7° | 180.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| C21 | C22 | C17 | H22 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.2° | 0.1° |
| C21 | C22 | C17 | H17 | 179.8° | 180.0° |
| H21 | C21 | C22 | C17 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| C22 | C17 | C18 | H17 | 180.0° | 179.9° |
| C22 | C17 | C18 | C1 | 179.8° | 180.0° |
| H22 | C22 | C17 | C18 | 179.8° | 179.9° |
| H22 | C22 | C17 | H17 | 0.2° | 0.0° |
| N1 | C6 | C5 | N90 | 179.6° | 179.8° |
| N1 | C6 | C5 | C4 | 0.4° | 0.5° |
| N1 | C6 | C5 | C1 | 179.6° | 179.8° |
| N1 | C6 | N90 | H90 | 0.2° | 0.0° |
| C6 | C5 | C4 | C1 | 179.9° | 179.1° |
| C6 | C5 | C4 | N9 | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 0.0° | 0.5° |
| C5 | C6 | N90 | H90 | 179.7° | 179.7° |
| C6 | C5 | C1 | C18 | 179.3° | 179.9° |
| N90 | C6 | C5 | C4 | 180.0° | 179.7° |
| N90 | C6 | C5 | C1 | 0.1° | 0.4° |
| C5 | C4 | N9 | N3 | 179.9° | 179.8° |
| C5 | C4 | N9 | C8 | 178.6° | 179.7° |
| C5 | C4 | N9 | H9 | 1.4° | 0.2° |
| C4 | C5 | C1 | C18 | 0.6° | 0.7° |
| C1 | C5 | C4 | N9 | 0.2° | 0.7° |
| C1 | C5 | C4 | N3 | 180.0° | 179.6° |
| C5 | C1 | C18 | C17 | 107.1° | 119.8° |
| C4 | N9 | C8 | H9 | 180.0° | 180.0° |
| C4 | N9 | C8 | C23 | 71.6° | 180.0° |
| C4 | N9 | C8 | H8C1 | 163.1° | 60.1° |
| C4 | N9 | C8 | H8C2 | 53.6° | 60.0° |
| C8 | N9 | C4 | N3 | 1.5° | 0.1° |
| N9 | C8 | C23 | H8C1 | 125.3° | 120.0° |
| N9 | C8 | C23 | H8C2 | 125.3° | 120.1° |
| N9 | C8 | C23 | O24 | 107.8° | 60.0° |
| N9 | C8 | C23 | H231 | 17.5° | 60.0° |
| N9 | C8 | C23 | H232 | 127.0° | 180.0° |
| N9 | C8 | H8C1 | H8C2 | 117.9° | 120.1° |
| H9 | N9 | C4 | N3 | 178.5° | 180.0° |
| H9 | N9 | C8 | C23 | 108.3° | 0.0° |
| H9 | N9 | C8 | H8C1 | 16.9° | 119.9° |
| H9 | N9 | C8 | H8C2 | 126.4° | 120.0° |
| H17 | C17 | C18 | C1 | 0.2° | 0.1° |
| C8 | C23 | O24 | H231 | 125.2° | 120.0° |
| C8 | C23 | O24 | H232 | 125.2° | 120.0° |
| C8 | C23 | H231 | H232 | 118.0° | 120.0° |
| C23 | C8 | H8C1 | H8C2 | 117.9° | 119.9° |
| C8 | C23 | O24 | H24 | 180.0° | 180.0° |
| O24 | C23 | H231 | H232 | 118.0° | 120.0° |
| O24 | C23 | C8 | H8C1 | 127.0° | 180.0° |
| O24 | C23 | C8 | H8C2 | 17.5° | 60.1° |
| H231 | C23 | C8 | H8C1 | 107.8° | 60.0° |
| H231 | C23 | C8 | H8C2 | 142.8° | 179.9° |
| H231 | C23 | O24 | H24 | 54.8° | 60.0° |
| H232 | C23 | C8 | H8C1 | 1.7° | 60.0° |
| H232 | C23 | C8 | H8C2 | 107.7° | 59.9° |
| H232 | C23 | O24 | H24 | 54.8° | 60.0° |
