AUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C15 | doub | 1.30Å | 1.35Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C13 | N | sing | 1.47Å | 1.47Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C11 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C23 | CL1 | sing | 1.74Å | 1.72Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 118.0° | 119.9° |
| C17 | C18 | C19 | 120.7° | 120.6° |
| C17 | C18 | H24 | 119.7° | 119.7° |
| C18 | C17 | H25 | 121.0° | 120.0° |
| C17 | C16 | N1 | 132.5° | 133.6° |
| C17 | C16 | C21 | 122.0° | 119.4° |
| C16 | C17 | H25 | 121.0° | 120.1° |
| C | C1 | C2 | 116.2° | 109.5° |
| C | C1 | H1 | 107.8° | 109.5° |
| C | C1 | H2 | 107.8° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C18 | C19 | C20 | 120.8° | 120.4° |
| C18 | C19 | H23 | 119.6° | 119.8° |
| C19 | C18 | H24 | 119.7° | 119.6° |
| C16 | N1 | C15 | 107.2° | 109.7° |
| N1 | C16 | C21 | 105.5° | 106.9° |
| N1 | C15 | C14 | 121.8° | 125.0° |
| N1 | C15 | N2 | 112.9° | 110.1° |
| C16 | C21 | C20 | 119.6° | 119.9° |
| C16 | C21 | N2 | 109.4° | 106.0° |
| C19 | C20 | C21 | 118.9° | 119.7° |
| C19 | C20 | H22 | 120.5° | 120.2° |
| C20 | C19 | H23 | 119.6° | 119.8° |
| C14 | C15 | N2 | 125.3° | 124.9° |
| C15 | C14 | C13 | 114.3° | 109.5° |
| C15 | C14 | H18 | 108.3° | 109.5° |
| C15 | C14 | H19 | 108.3° | 109.5° |
| C15 | N2 | C21 | 105.0° | 107.3° |
| C15 | N2 | H20 | 127.5° | 126.3° |
| C14 | C13 | N | 107.5° | 109.5° |
| C14 | C13 | H16 | 110.0° | 109.4° |
| C14 | C13 | H17 | 110.0° | 109.5° |
| C13 | C14 | H18 | 108.2° | 109.5° |
| C13 | C14 | H19 | 108.2° | 109.4° |
| C20 | C21 | N2 | 130.9° | 134.1° |
| C21 | C20 | H22 | 120.5° | 120.2° |
| C21 | N2 | H20 | 127.5° | 126.4° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C1 | C2 | C7 | 120.8° | 120.1° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C2 | C1 | H2 | 107.8° | 109.5° |
| C13 | N | C12 | 112.7° | 111.0° |
| C13 | N | H14 | 108.7° | 111.0° |
| N | C13 | H16 | 110.0° | 109.4° |
| N | C13 | H17 | 110.0° | 109.5° |
| N | C12 | C11 | 114.1° | 109.5° |
| N | C12 | H12 | 108.3° | 109.5° |
| N | C12 | H13 | 108.3° | 109.4° |
| C12 | N | H14 | 108.7° | 111.0° |
| C3 | C2 | C7 | 119.3° | 119.8° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C2 | C3 | H6 | 119.6° | 119.9° |
| C2 | C7 | C8 | 122.5° | 120.1° |
| C2 | C7 | C6 | 119.1° | 119.8° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C12 | C11 | C22 | 120.8° | 119.9° |
| C11 | C12 | H12 | 108.3° | 109.5° |
| C11 | C12 | H13 | 108.3° | 109.4° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C10 | C11 | C22 | 118.3° | 120.3° |
| C11 | C10 | H11 | 119.7° | 120.0° |
| C10 | C9 | CL | 118.5° | 120.0° |
| C10 | C9 | C8 | 122.2° | 119.9° |
| C9 | C10 | H11 | 119.7° | 119.9° |
| CL | C9 | C8 | 119.3° | 120.1° |
| C11 | C22 | C23 | 120.3° | 120.2° |
| C11 | C22 | H10 | 119.9° | 119.9° |
| C9 | C8 | C23 | 115.9° | 119.7° |
| C9 | C8 | C7 | 122.4° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H5 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.6° | 119.9° |
| C22 | C23 | C8 | 122.7° | 119.9° |
| C22 | C23 | CL1 | 118.2° | 120.1° |
| C23 | C22 | H10 | 119.8° | 120.0° |
| C23 | C8 | C7 | 121.7° | 120.2° |
| C8 | C23 | CL1 | 119.0° | 120.0° |
| C8 | C7 | C6 | 118.3° | 120.1° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | H3 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H4 | 120.0° | 119.9° |
| C5 | C4 | H5 | 119.9° | 119.9° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H25 | 180.0° | 180.0° |
| C17 | C18 | C19 | H24 | 180.0° | 180.0° |
| C18 | C17 | C16 | N1 | 176.9° | 179.7° |
| C18 | C17 | C16 | C21 | 0.7° | 0.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H23 | 179.3° | 180.0° |
| C16 | C17 | C18 | C19 | 1.4° | 0.0° |
| C17 | C16 | N1 | C21 | 177.9° | 179.7° |
| C17 | C16 | N1 | C15 | 177.7° | 179.9° |
| C17 | C16 | C21 | C20 | 0.6° | 0.0° |
| C17 | C16 | C21 | N2 | 178.3° | 180.0° |
| C16 | C17 | C18 | H24 | 178.7° | 180.0° |
| C | C1 | C2 | H1 | 121.0° | 120.0° |
| C | C1 | C2 | H2 | 121.0° | 120.0° |
| C | C1 | C2 | C3 | 76.7° | 95.0° |
| C | C1 | C2 | C7 | 104.6° | 85.3° |
| C | C1 | H1 | H2 | 116.9° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C18 | C19 | C20 | H22 | 179.4° | 179.9° |
| C19 | C18 | C17 | H25 | 178.6° | 180.0° |
| C16 | N1 | C15 | C14 | 178.2° | 179.9° |
| C16 | N1 | C15 | N2 | 0.5° | 0.4° |
| N1 | C16 | C21 | C20 | 178.8° | 179.7° |
| N1 | C16 | C21 | N2 | 0.1° | 0.2° |
| N1 | C16 | C17 | H25 | 3.1° | 0.3° |
| C15 | N1 | C16 | C21 | 0.2° | 0.4° |
| N1 | C15 | C14 | N2 | 178.5° | 179.7° |
| N1 | C15 | C14 | C13 | 173.6° | 55.3° |
| N1 | C15 | N2 | C21 | 0.5° | 0.3° |
| N1 | C15 | C14 | H18 | 52.9° | 175.4° |
| N1 | C15 | C14 | H19 | 65.7° | 64.6° |
| N1 | C15 | N2 | H20 | 179.5° | 179.8° |
| C16 | C21 | C20 | C19 | 1.2° | 0.0° |
| C16 | C21 | N2 | C15 | 0.4° | 0.0° |
| C16 | C21 | C20 | N2 | 178.6° | 179.9° |
| C16 | C21 | N2 | H20 | 179.6° | 180.0° |
| C16 | C21 | C20 | H22 | 178.8° | 179.9° |
| C21 | C16 | C17 | H25 | 179.3° | 180.0° |
| C19 | C20 | C21 | H22 | 180.0° | 179.9° |
| C19 | C20 | C21 | N2 | 177.4° | 180.0° |
| C20 | C19 | C18 | H24 | 179.3° | 180.0° |
| C15 | C14 | C13 | H18 | 120.7° | 120.0° |
| C15 | C14 | C13 | H19 | 120.7° | 120.0° |
| C14 | C15 | N2 | C21 | 178.1° | 180.0° |
| C15 | C14 | C13 | N | 173.7° | 180.0° |
| C15 | C14 | C13 | H16 | 66.6° | 60.0° |
| C15 | C14 | C13 | H17 | 54.0° | 60.0° |
| C15 | C14 | H18 | H19 | 117.8° | 120.0° |
| C14 | C15 | N2 | H20 | 1.9° | 0.1° |
| N2 | C15 | C14 | C13 | 7.9° | 125.0° |
| C15 | N2 | C21 | C20 | 178.3° | 180.0° |
| C15 | N2 | C21 | H20 | 180.0° | 179.9° |
| N2 | C15 | C14 | H18 | 128.6° | 5.0° |
| N2 | C15 | C14 | H19 | 112.8° | 115.0° |
| C14 | C13 | N | H16 | 119.7° | 120.0° |
| C14 | C13 | N | H17 | 119.7° | 120.0° |
| C14 | C13 | N | C12 | 169.5° | 180.0° |
| C14 | C13 | N | H14 | 49.0° | 56.0° |
| C14 | C13 | H16 | H17 | 120.9° | 120.0° |
| C13 | C14 | H18 | H19 | 117.8° | 120.0° |
| C20 | C21 | N2 | H20 | 1.7° | 0.1° |
| C21 | C20 | C19 | H23 | 179.4° | 179.9° |
| N2 | C21 | C20 | H22 | 2.6° | 0.1° |
| C1 | C2 | C3 | C7 | 178.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 179.8° |
| C1 | C2 | C7 | C8 | 3.8° | 0.3° |
| C1 | C2 | C7 | C6 | 179.0° | 179.8° |
| C2 | C1 | H1 | H2 | 116.9° | 120.0° |
| C1 | C2 | C3 | H6 | 0.2° | 0.2° |
| C2 | C1 | C | H7 | 180.0° | 60.0° |
| C2 | C1 | C | H8 | 60.0° | 180.0° |
| C2 | C1 | C | H9 | 60.0° | 60.0° |
| C13 | N | C12 | H14 | 120.5° | 124.0° |
| C13 | N | C12 | C11 | 176.0° | 180.0° |
| C13 | N | C12 | H12 | 63.3° | 60.0° |
| C13 | N | C12 | H13 | 55.3° | 60.0° |
| N | C13 | H16 | H17 | 120.9° | 120.0° |
| N | C13 | C14 | H18 | 53.0° | 60.0° |
| N | C13 | C14 | H19 | 65.6° | 60.0° |
| N | C12 | C11 | H12 | 120.7° | 120.0° |
| N | C12 | C11 | H13 | 120.7° | 120.0° |
| N | C12 | C11 | C10 | 130.9° | 90.0° |
| N | C12 | C11 | C22 | 51.3° | 90.0° |
| N | C12 | H12 | H13 | 117.8° | 120.0° |
| C12 | N | C13 | H16 | 70.8° | 60.0° |
| C12 | N | C13 | H17 | 49.8° | 60.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C7 | C8 | 174.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C3 | C2 | C1 | H1 | 162.4° | 25.0° |
| C3 | C2 | C1 | H2 | 44.3° | 145.0° |
| C2 | C3 | C4 | H5 | 178.7° | 180.0° |
| C2 | C7 | C8 | C9 | 92.9° | 90.1° |
| C7 | C2 | C3 | C4 | 1.0° | 0.1° |
| C2 | C7 | C8 | C23 | 87.2° | 89.9° |
| C2 | C7 | C8 | C6 | 175.2° | 179.9° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C2 | C1 | H1 | 16.4° | 154.7° |
| C7 | C2 | C1 | H2 | 134.5° | 34.7° |
| C2 | C7 | C6 | H3 | 179.8° | 179.9° |
| C7 | C2 | C3 | H6 | 179.0° | 179.9° |
| C12 | C11 | C10 | C22 | 177.8° | 180.0° |
| C12 | C11 | C10 | C9 | 176.0° | 179.8° |
| C12 | C11 | C22 | C23 | 176.5° | 180.0° |
| C12 | C11 | C22 | H10 | 3.5° | 0.0° |
| C12 | C11 | C10 | H11 | 4.0° | 0.0° |
| C11 | C12 | H12 | H13 | 117.9° | 120.0° |
| C11 | C12 | N | H14 | 55.5° | 56.1° |
| C11 | C10 | C9 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | CL | 179.3° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.2° |
| C10 | C11 | C22 | C23 | 1.3° | 0.0° |
| C10 | C11 | C22 | H10 | 178.7° | 180.0° |
| C10 | C11 | C12 | H12 | 10.2° | 30.0° |
| C10 | C11 | C12 | H13 | 108.4° | 150.0° |
| C10 | C9 | CL | C8 | 179.5° | 179.8° |
| C9 | C10 | C11 | C22 | 1.8° | 0.2° |
| C10 | C9 | C8 | C23 | 1.8° | 0.0° |
| C10 | C9 | C8 | C7 | 178.1° | 180.0° |
| CL | C9 | C8 | C23 | 178.6° | 179.7° |
| CL | C9 | C8 | C7 | 1.4° | 0.3° |
| CL | C9 | C10 | H11 | 0.7° | 0.2° |
| C11 | C22 | C23 | H10 | 180.0° | 179.9° |
| C11 | C22 | C23 | C8 | 0.8° | 0.3° |
| C11 | C22 | C23 | CL1 | 175.8° | 180.0° |
| C22 | C11 | C10 | H11 | 178.2° | 180.0° |
| C22 | C11 | C12 | H12 | 172.0° | 150.0° |
| C22 | C11 | C12 | H13 | 69.3° | 30.0° |
| C9 | C8 | C23 | C22 | 2.4° | 0.3° |
| C9 | C8 | C23 | C7 | 180.0° | 180.0° |
| C9 | C8 | C23 | CL1 | 174.2° | 180.0° |
| C9 | C8 | C7 | C6 | 91.9° | 90.0° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H4 | 179.1° | 180.0° |
| C22 | C23 | C8 | CL1 | 176.6° | 179.7° |
| C22 | C23 | C8 | C7 | 177.6° | 179.7° |
| C23 | C8 | C7 | C6 | 88.0° | 90.0° |
| C8 | C23 | C22 | H10 | 179.2° | 179.7° |
| C7 | C8 | C23 | CL1 | 5.8° | 0.0° |
| C8 | C7 | C6 | C5 | 175.6° | 180.0° |
| C8 | C7 | C6 | H3 | 4.4° | 0.0° |
| CL1 | C23 | C22 | H10 | 4.2° | 0.1° |
| C7 | C6 | C5 | C4 | 0.1° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H6 | 178.7° | 179.9° |
| C6 | C5 | C4 | H5 | 179.1° | 180.0° |
| H1 | C1 | C | H7 | 59.1° | 60.0° |
| H1 | C1 | C | H8 | 61.0° | 60.0° |
| H1 | C1 | C | H9 | 179.0° | 180.0° |
| H2 | C1 | C | H7 | 59.0° | 180.0° |
| H2 | C1 | C | H8 | 179.0° | 60.0° |
| H2 | C1 | C | H9 | 61.0° | 60.0° |
| H3 | C6 | C5 | H4 | 0.1° | 0.0° |
| H4 | C5 | C4 | H5 | 0.9° | 0.0° |
| H5 | C4 | C3 | H6 | 1.3° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
| H12 | C12 | N | H14 | 176.2° | 64.0° |
| H13 | C12 | N | H14 | 65.2° | 176.0° |
| H14 | N | C13 | H16 | 168.7° | 63.9° |
| H14 | N | C13 | H17 | 70.7° | 176.1° |
| H16 | C13 | C14 | H18 | 172.7° | 180.0° |
| H16 | C13 | C14 | H19 | 54.1° | 60.0° |
| H17 | C13 | C14 | H18 | 66.7° | 60.0° |
| H17 | C13 | C14 | H19 | 174.7° | 180.0° |
| H22 | C20 | C19 | H23 | 0.6° | 0.1° |
| H23 | C19 | C18 | H24 | 0.7° | 0.1° |
| H24 | C18 | C17 | H25 | 1.3° | 0.0° |
