AWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | CL | sing | 1.74Å | 1.73Å | |
| C12 | N | sing | 1.47Å | 1.50Å | |
| N | C13 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C15 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| N2 | C22 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C5 | C6 | C7 | 120.1° | 120.2° |
| C6 | C5 | H6 | 119.9° | 119.9° |
| C5 | C6 | H7 | 120.0° | 119.9° |
| C5 | C4 | C3 | 120.5° | 119.9° |
| C5 | C4 | H5 | 119.8° | 120.1° |
| C4 | C5 | H6 | 119.9° | 119.9° |
| C6 | C7 | C2 | 120.8° | 120.1° |
| C7 | C6 | H7 | 120.0° | 119.8° |
| C6 | C7 | H8 | 119.6° | 120.0° |
| C4 | C3 | C2 | 119.2° | 119.8° |
| C4 | C3 | C8 | 118.6° | 120.1° |
| C3 | C4 | H5 | 119.7° | 120.1° |
| C7 | C2 | C3 | 119.2° | 119.9° |
| C7 | C2 | C1 | 120.5° | 120.0° |
| C2 | C7 | H8 | 119.6° | 119.9° |
| C10 | C9 | C8 | 120.7° | 119.8° |
| C9 | C10 | C11 | 121.1° | 120.2° |
| C9 | C10 | H13 | 119.4° | 119.9° |
| C10 | C9 | H14 | 119.7° | 120.1° |
| C9 | C8 | C3 | 119.5° | 120.1° |
| C9 | C8 | C24 | 117.6° | 119.8° |
| C8 | C9 | H14 | 119.6° | 120.1° |
| C2 | C3 | C8 | 122.2° | 120.1° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C8 | C24 | 122.9° | 120.1° |
| C2 | C1 | C | 114.0° | 109.5° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C2 | C1 | H2 | 108.3° | 109.5° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C10 | C11 | C23 | 118.4° | 120.2° |
| C11 | C10 | H13 | 119.5° | 119.9° |
| C8 | C24 | C23 | 121.8° | 119.8° |
| C8 | C24 | CL | 119.8° | 120.1° |
| C | C1 | H1 | 108.3° | 109.4° |
| C | C1 | H2 | 108.3° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C12 | C11 | C23 | 120.5° | 119.9° |
| C11 | C12 | N | 111.9° | 109.5° |
| C11 | C12 | H15 | 108.9° | 109.5° |
| C11 | C12 | H16 | 108.9° | 109.5° |
| C11 | C23 | C24 | 120.4° | 120.1° |
| C11 | C23 | H12 | 119.8° | 119.9° |
| C23 | C24 | CL | 118.4° | 120.1° |
| C24 | C23 | H12 | 119.8° | 120.0° |
| C12 | N | C13 | 113.9° | 111.0° |
| N | C12 | H15 | 108.9° | 109.4° |
| N | C12 | H16 | 108.9° | 109.5° |
| C12 | N | H17 | 108.3° | 110.9° |
| N | C13 | C14 | 111.1° | 109.5° |
| C13 | N | H17 | 108.3° | 111.0° |
| N | C13 | H19 | 109.1° | 109.4° |
| N | C13 | H20 | 109.1° | 109.5° |
| C13 | C14 | C15 | 114.9° | 109.5° |
| C14 | C13 | H19 | 109.1° | 109.4° |
| C14 | C13 | H20 | 109.1° | 109.5° |
| C13 | C14 | H21 | 108.1° | 109.5° |
| C13 | C14 | H22 | 108.1° | 109.5° |
| C14 | C15 | N2 | 122.7° | 124.9° |
| C14 | C15 | N1 | 124.7° | 124.9° |
| C15 | C14 | H21 | 108.1° | 109.5° |
| C15 | C14 | H22 | 108.1° | 109.5° |
| N2 | C15 | N1 | 112.6° | 110.2° |
| C15 | N2 | C22 | 107.0° | 109.6° |
| C15 | N1 | C16 | 105.0° | 107.3° |
| C15 | N1 | H3 | 127.5° | 126.4° |
| N2 | C22 | C16 | 105.7° | 107.0° |
| N2 | C22 | C21 | 132.9° | 133.6° |
| N1 | C16 | C22 | 109.7° | 106.0° |
| N1 | C16 | C17 | 129.5° | 134.1° |
| C16 | N1 | H3 | 127.5° | 126.3° |
| C16 | C22 | C21 | 121.3° | 119.5° |
| C22 | C16 | C17 | 120.8° | 119.9° |
| C22 | C21 | C20 | 118.3° | 119.9° |
| C22 | C21 | H23 | 120.8° | 120.1° |
| C16 | C17 | C18 | 121.5° | 120.2° |
| C16 | C17 | C19 | 117.6° | 119.7° |
| C21 | C20 | C19 | 120.5° | 120.6° |
| C20 | C21 | H23 | 120.8° | 120.0° |
| C21 | C20 | H24 | 119.7° | 119.7° |
| C18 | C17 | C19 | 120.9° | 120.1° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C17 | C18 | H27 | 109.5° | 109.5° |
| C17 | C18 | H28 | 109.5° | 109.5° |
| C17 | C19 | C20 | 121.4° | 120.4° |
| C17 | C19 | H25 | 119.3° | 119.8° |
| C19 | C20 | H24 | 119.7° | 119.6° |
| C20 | C19 | H25 | 119.3° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
| H26 | C18 | H27 | 109.4° | 109.5° |
| H26 | C18 | H28 | 109.5° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C5 | C6 | C7 | C2 | 0.3° | 0.6° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.3° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | C8 | 177.5° | 180.0° |
| C4 | C5 | C6 | H7 | 179.5° | 179.9° |
| C6 | C7 | C2 | H8 | 180.0° | 179.4° |
| C6 | C7 | C2 | C3 | 0.4° | 0.5° |
| C6 | C7 | C2 | C1 | 178.9° | 179.7° |
| C7 | C6 | C5 | H6 | 179.5° | 180.0° |
| C4 | C3 | C2 | C7 | 0.8° | 0.3° |
| C4 | C3 | C8 | C9 | 83.4° | 65.0° |
| C4 | C3 | C2 | C8 | 178.1° | 180.0° |
| C4 | C3 | C2 | C1 | 178.4° | 180.0° |
| C4 | C3 | C8 | C24 | 98.2° | 115.1° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C7 | C2 | C3 | C1 | 179.3° | 179.8° |
| C7 | C2 | C3 | C8 | 177.3° | 179.7° |
| C7 | C2 | C1 | C | 65.8° | 95.3° |
| C7 | C2 | C1 | H1 | 173.5° | 24.7° |
| C7 | C2 | C1 | H2 | 54.9° | 144.7° |
| C2 | C7 | C6 | H7 | 179.7° | 179.7° |
| C10 | C9 | C8 | H14 | 180.0° | 179.1° |
| C10 | C9 | C8 | C3 | 177.7° | 179.5° |
| C9 | C10 | C11 | H13 | 180.0° | 179.4° |
| C10 | C9 | C8 | C24 | 0.7° | 0.6° |
| C9 | C10 | C11 | C12 | 178.8° | 179.5° |
| C9 | C10 | C11 | C23 | 0.5° | 0.5° |
| C9 | C8 | C3 | C2 | 98.5° | 115.0° |
| C9 | C8 | C3 | C24 | 178.4° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.8° |
| C9 | C8 | C24 | C23 | 0.7° | 0.1° |
| C9 | C8 | C24 | CL | 179.5° | 179.7° |
| C8 | C9 | C10 | H13 | 179.9° | 179.8° |
| C2 | C3 | C8 | C24 | 79.9° | 64.9° |
| C3 | C2 | C1 | C | 113.4° | 85.0° |
| C3 | C2 | C1 | H1 | 7.2° | 155.0° |
| C3 | C2 | C1 | H2 | 125.9° | 35.0° |
| C2 | C3 | C4 | H5 | 179.4° | 180.0° |
| C3 | C2 | C7 | H8 | 179.6° | 180.0° |
| C8 | C3 | C2 | C1 | 3.5° | 0.0° |
| C3 | C8 | C24 | C23 | 177.7° | 180.0° |
| C3 | C8 | C24 | CL | 2.0° | 0.2° |
| C8 | C3 | C4 | H5 | 2.5° | 0.1° |
| C3 | C8 | C9 | H14 | 2.3° | 0.3° |
| C2 | C1 | C | H1 | 120.7° | 120.0° |
| C2 | C1 | C | H2 | 120.7° | 120.0° |
| C2 | C1 | H1 | H2 | 118.0° | 120.0° |
| C1 | C2 | C7 | H8 | 1.1° | 0.3° |
| C2 | C1 | C | H9 | 180.0° | 60.0° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 180.0° |
| C10 | C11 | C12 | C23 | 179.2° | 180.0° |
| C10 | C11 | C23 | C24 | 0.6° | 0.0° |
| C10 | C11 | C12 | N | 109.1° | 89.9° |
| C10 | C11 | C23 | H12 | 179.5° | 180.0° |
| C11 | C10 | C9 | H14 | 179.8° | 180.0° |
| C10 | C11 | C12 | H15 | 130.5° | 30.0° |
| C10 | C11 | C12 | H16 | 11.3° | 150.0° |
| C8 | C24 | C23 | C11 | 0.0° | 0.2° |
| C8 | C24 | C23 | CL | 179.8° | 179.8° |
| C8 | C24 | C23 | H12 | 180.0° | 179.8° |
| C24 | C8 | C9 | H14 | 179.3° | 179.7° |
| C | C1 | H1 | H2 | 117.9° | 119.9° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C12 | C11 | C23 | C24 | 178.7° | 180.0° |
| C11 | C12 | N | H15 | 120.3° | 120.0° |
| C11 | C12 | N | H16 | 120.4° | 120.1° |
| C11 | C12 | N | C13 | 163.9° | 180.0° |
| C12 | C11 | C23 | H12 | 1.3° | 0.0° |
| C12 | C11 | C10 | H13 | 1.3° | 0.1° |
| C11 | C12 | H15 | H16 | 118.9° | 120.1° |
| C11 | C12 | N | H17 | 75.4° | 56.1° |
| C11 | C23 | C24 | H12 | 180.0° | 180.0° |
| C11 | C23 | C24 | CL | 179.8° | 180.0° |
| C23 | C11 | C12 | N | 71.7° | 90.0° |
| C23 | C11 | C10 | H13 | 179.5° | 180.0° |
| C23 | C11 | C12 | H15 | 48.7° | 150.0° |
| C23 | C11 | C12 | H16 | 168.0° | 30.0° |
| CL | C24 | C23 | H12 | 0.2° | 0.0° |
| C12 | N | C13 | H17 | 120.6° | 123.9° |
| C12 | N | C13 | C14 | 160.0° | 180.0° |
| N | C12 | H15 | H16 | 118.9° | 119.9° |
| C12 | N | C13 | H19 | 39.8° | 60.1° |
| C12 | N | C13 | H20 | 79.7° | 59.9° |
| N | C13 | C14 | H19 | 120.2° | 119.9° |
| N | C13 | C14 | H20 | 120.2° | 120.1° |
| N | C13 | C14 | C15 | 169.8° | 180.0° |
| C13 | N | C12 | H15 | 43.6° | 60.0° |
| C13 | N | C12 | H16 | 75.7° | 59.9° |
| N | C13 | H19 | H20 | 119.3° | 120.0° |
| N | C13 | C14 | H21 | 49.0° | 60.0° |
| N | C13 | C14 | H22 | 69.4° | 59.9° |
| C13 | C14 | C15 | H21 | 120.8° | 120.0° |
| C13 | C14 | C15 | H22 | 120.8° | 120.0° |
| C13 | C14 | C15 | N2 | 11.4° | 55.1° |
| C13 | C14 | C15 | N1 | 169.4° | 125.0° |
| C14 | C13 | N | H17 | 79.3° | 56.1° |
| C14 | C13 | H19 | H20 | 119.3° | 120.0° |
| C13 | C14 | H21 | H22 | 117.5° | 120.0° |
| C14 | C15 | N2 | N1 | 179.3° | 180.0° |
| C14 | C15 | N2 | C22 | 179.0° | 179.8° |
| C14 | C15 | N1 | C16 | 178.9° | 180.0° |
| C14 | C15 | N1 | H3 | 1.1° | 0.3° |
| C15 | C14 | C13 | H19 | 69.9° | 60.0° |
| C15 | C14 | C13 | H20 | 49.6° | 60.0° |
| C15 | C14 | H21 | H22 | 117.5° | 120.0° |
| N2 | C15 | N1 | C16 | 0.4° | 0.0° |
| C15 | N2 | C22 | C16 | 0.0° | 0.4° |
| C15 | N2 | C22 | C21 | 177.6° | 180.0° |
| N2 | C15 | N1 | H3 | 179.6° | 179.8° |
| N2 | C15 | C14 | H21 | 109.4° | 175.1° |
| N2 | C15 | C14 | H22 | 132.2° | 65.0° |
| N1 | C15 | N2 | C22 | 0.3° | 0.2° |
| C15 | N1 | C16 | H3 | 180.0° | 179.7° |
| C15 | N1 | C16 | C22 | 0.3° | 0.3° |
| C15 | N1 | C16 | C17 | 178.1° | 179.8° |
| N1 | C15 | C14 | H21 | 69.8° | 5.0° |
| N1 | C15 | C14 | H22 | 48.6° | 115.0° |
| N2 | C22 | C16 | N1 | 0.2° | 0.4° |
| N2 | C22 | C16 | C21 | 178.0° | 179.7° |
| N2 | C22 | C16 | C17 | 178.4° | 179.6° |
| N2 | C22 | C21 | C20 | 177.7° | 180.0° |
| N2 | C22 | C21 | H23 | 2.3° | 0.0° |
| N1 | C16 | C22 | C17 | 178.6° | 180.0° |
| N1 | C16 | C22 | C21 | 178.2° | 180.0° |
| N1 | C16 | C17 | C18 | 1.4° | 0.0° |
| N1 | C16 | C17 | C19 | 178.1° | 180.0° |
| C16 | C22 | C21 | C20 | 0.3° | 0.4° |
| C22 | C16 | C17 | C18 | 179.7° | 180.0° |
| C22 | C16 | C17 | C19 | 0.2° | 0.0° |
| C22 | C16 | N1 | H3 | 179.6° | 180.0° |
| C16 | C22 | C21 | H23 | 179.7° | 179.6° |
| C21 | C22 | C16 | C17 | 0.4° | 0.0° |
| C22 | C21 | C20 | H23 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.9° |
| C22 | C21 | C20 | H24 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.5° | 180.0° |
| C16 | C17 | C19 | C20 | 0.1° | 0.5° |
| C17 | C16 | N1 | H3 | 1.9° | 0.0° |
| C16 | C17 | C19 | H25 | 179.9° | 179.5° |
| C16 | C17 | C18 | H26 | 90.3° | 90.0° |
| C16 | C17 | C18 | H27 | 149.7° | 150.0° |
| C16 | C17 | C18 | H28 | 29.7° | 30.0° |
| C21 | C20 | C19 | C17 | 0.2° | 1.0° |
| C21 | C20 | C19 | H24 | 180.0° | 179.0° |
| C21 | C20 | C19 | H25 | 179.8° | 180.0° |
| C18 | C17 | C19 | C20 | 179.4° | 179.5° |
| C18 | C17 | C19 | H25 | 0.6° | 0.5° |
| C17 | C18 | H26 | H27 | 120.0° | 120.0° |
| C17 | C18 | H26 | H28 | 120.0° | 120.0° |
| C17 | C18 | H27 | H28 | 120.0° | 120.0° |
| C17 | C19 | C20 | H25 | 180.0° | 179.0° |
| C17 | C19 | C20 | H24 | 179.8° | 180.0° |
| C19 | C17 | C18 | H26 | 90.2° | 90.0° |
| C19 | C17 | C18 | H27 | 29.8° | 30.0° |
| C19 | C17 | C18 | H28 | 149.7° | 149.9° |
| C19 | C20 | C21 | H23 | 180.0° | 179.1° |
| H1 | C1 | C | H9 | 59.4° | 180.0° |
| H1 | C1 | C | H10 | 179.4° | 60.0° |
| H1 | C1 | C | H11 | 60.7° | 60.0° |
| H2 | C1 | C | H9 | 59.3° | 60.0° |
| H2 | C1 | C | H10 | 60.7° | 179.9° |
| H2 | C1 | C | H11 | 179.3° | 60.0° |
| H5 | C4 | C5 | H6 | 0.0° | 0.4° |
| H6 | C5 | C6 | H7 | 0.5° | 0.3° |
| H7 | C6 | C7 | H8 | 0.3° | 0.3° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H13 | C10 | C9 | H14 | 0.1° | 0.6° |
| H15 | C12 | N | H17 | 164.2° | 176.1° |
| H16 | C12 | N | H17 | 45.0° | 64.0° |
| H17 | N | C13 | H19 | 160.4° | 176.0° |
| H17 | N | C13 | H20 | 40.9° | 63.9° |
| H19 | C13 | C14 | H21 | 169.3° | 180.0° |
| H19 | C13 | C14 | H22 | 50.9° | 60.0° |
| H20 | C13 | C14 | H21 | 71.2° | 60.0° |
| H20 | C13 | C14 | H22 | 170.4° | 180.0° |
| H23 | C21 | C20 | H24 | 0.0° | 0.0° |
| H24 | C20 | C19 | H25 | 0.2° | 1.0° |
| H26 | C18 | H27 | H28 | 120.0° | 120.0° |
