AOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| CL | C23 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N | sing | 1.47Å | 1.46Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C15 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| N1 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| O | N3 | sing | 1.22Å | 1.22Å | |
| C20 | N3 | sing | 1.34Å | 1.46Å | |
| C20 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | O1 | doub | 1.22Å | 1.22Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| O | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.6° | 109.4° |
| C | C1 | H5 | 108.2° | 109.5° |
| C | C1 | H6 | 108.2° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | C7 | 120.3° | 120.0° |
| C2 | C1 | H5 | 108.2° | 109.5° |
| C2 | C1 | H6 | 108.2° | 109.5° |
| CL | C23 | C22 | 117.9° | 120.1° |
| CL | C23 | C8 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | C7 | 119.3° | 119.9° |
| C2 | C3 | H4 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.3° |
| C3 | C4 | H3 | 120.0° | 119.9° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| C2 | C7 | C6 | 119.1° | 119.7° |
| C2 | C7 | C8 | 122.5° | 120.2° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.9° | 119.8° |
| C22 | C23 | C8 | 121.7° | 119.9° |
| C23 | C22 | C11 | 120.4° | 120.1° |
| C23 | C22 | H10 | 119.8° | 119.9° |
| C23 | C8 | C7 | 123.3° | 120.1° |
| C23 | C8 | C9 | 117.5° | 119.7° |
| C6 | C7 | C8 | 118.4° | 120.1° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | H1 | 119.7° | 120.0° |
| C7 | C8 | C9 | 119.2° | 120.2° |
| C5 | C6 | H1 | 119.7° | 120.1° |
| C6 | C5 | H2 | 119.9° | 119.9° |
| C22 | C11 | C12 | 120.6° | 119.9° |
| C22 | C11 | C10 | 118.4° | 120.3° |
| C11 | C22 | H10 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.7° | 119.9° |
| C8 | C9 | H12 | 119.6° | 120.1° |
| C12 | C11 | C10 | 121.1° | 119.9° |
| C11 | C12 | N | 112.4° | 109.5° |
| C11 | C12 | H13 | 108.7° | 109.5° |
| C11 | C12 | H14 | 108.7° | 109.5° |
| C11 | C10 | C9 | 121.2° | 120.2° |
| C11 | C10 | H11 | 119.4° | 119.9° |
| C9 | C10 | H11 | 119.4° | 119.9° |
| C10 | C9 | H12 | 119.6° | 120.0° |
| C12 | N | C13 | 113.3° | 111.0° |
| N | C12 | H13 | 108.8° | 109.5° |
| N | C12 | H14 | 108.7° | 109.4° |
| C12 | N | H15 | 108.5° | 111.0° |
| N | C13 | C14 | 111.9° | 109.5° |
| C13 | N | H15 | 108.5° | 111.0° |
| N | C13 | H17 | 108.9° | 109.5° |
| N | C13 | H18 | 108.9° | 109.4° |
| C13 | C14 | C15 | 112.9° | 109.5° |
| C14 | C13 | H17 | 108.9° | 109.5° |
| C14 | C13 | H18 | 108.9° | 109.5° |
| C13 | C14 | H19 | 108.6° | 109.5° |
| C13 | C14 | H20 | 108.6° | 109.5° |
| C14 | C15 | N1 | 122.7° | 125.0° |
| C14 | C15 | N2 | 124.5° | 125.0° |
| C15 | C14 | H19 | 108.6° | 109.4° |
| C15 | C14 | H20 | 108.6° | 109.4° |
| N1 | C15 | N2 | 112.7° | 110.0° |
| C15 | N1 | C16 | 107.1° | 109.4° |
| C15 | N2 | C21 | 105.3° | 107.4° |
| C15 | N2 | H21 | 127.3° | 126.3° |
| N1 | C16 | C21 | 105.4° | 106.9° |
| N1 | C16 | C17 | 131.3° | 133.5° |
| N2 | C21 | C16 | 109.5° | 106.2° |
| N2 | C21 | C20 | 134.3° | 134.1° |
| C21 | N2 | H21 | 127.3° | 126.2° |
| C21 | C16 | C17 | 123.3° | 119.7° |
| C16 | C21 | C20 | 116.2° | 119.7° |
| C16 | C17 | C18 | 118.3° | 120.3° |
| C16 | C17 | H25 | 120.8° | 119.9° |
| C21 | C20 | N3 | 120.6° | 120.3° |
| C21 | C20 | C19 | 122.0° | 119.3° |
| C17 | C18 | C19 | 120.5° | 120.8° |
| C17 | C18 | H24 | 119.7° | 119.6° |
| C18 | C17 | H25 | 120.8° | 119.8° |
| O | N3 | C20 | 118.2° | 120.0° |
| O | N3 | O1 | 123.2° | 120.0° |
| N3 | O | H16 | 109.5° | 117.0° |
| N3 | C20 | C19 | 117.4° | 120.4° |
| C20 | N3 | O1 | 118.6° | 120.0° |
| C20 | C19 | C18 | 119.6° | 120.2° |
| C20 | C19 | H23 | 120.2° | 119.9° |
| C18 | C19 | H23 | 120.2° | 119.9° |
| C19 | C18 | H24 | 119.7° | 119.6° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C | H8 | 109.4° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H5 | 120.7° | 120.0° |
| C | C1 | C2 | H6 | 120.8° | 120.0° |
| C | C1 | C2 | C3 | 118.8° | 95.0° |
| C | C1 | C2 | C7 | 61.0° | 84.5° |
| C | C1 | H5 | H6 | 117.7° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | C7 | 179.8° | 179.5° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C7 | C6 | 179.2° | 180.0° |
| C1 | C2 | C7 | C8 | 1.2° | 0.2° |
| C1 | C2 | C3 | H4 | 0.4° | 0.5° |
| C2 | C1 | H5 | H6 | 117.7° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 60.0° |
| CL | C23 | C22 | C8 | 178.3° | 179.7° |
| CL | C23 | C8 | C7 | 1.3° | 0.1° |
| CL | C23 | C22 | C11 | 177.5° | 180.0° |
| CL | C23 | C8 | C9 | 177.9° | 180.0° |
| CL | C23 | C22 | H10 | 2.5° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C3 | C2 | C7 | C6 | 0.5° | 0.5° |
| C3 | C2 | C7 | C8 | 179.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.8° | 179.7° |
| C3 | C2 | C1 | H5 | 120.5° | 25.0° |
| C3 | C2 | C1 | H6 | 2.0° | 145.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.6° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C2 | C7 | C8 | C23 | 81.7° | 64.7° |
| C2 | C7 | C6 | C8 | 179.6° | 179.8° |
| C2 | C7 | C6 | C5 | 0.5° | 0.2° |
| C2 | C7 | C8 | C9 | 99.0° | 115.2° |
| C2 | C7 | C6 | H1 | 179.5° | 179.8° |
| C7 | C2 | C3 | H4 | 179.8° | 180.0° |
| C7 | C2 | C1 | H5 | 59.8° | 155.5° |
| C7 | C2 | C1 | H6 | 178.2° | 35.5° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H1 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 179.8° | 179.7° |
| C22 | C23 | C8 | C7 | 179.6° | 179.7° |
| C23 | C22 | C11 | H10 | 180.0° | 180.0° |
| C22 | C23 | C8 | C9 | 0.3° | 0.3° |
| C23 | C22 | C11 | C12 | 178.4° | 180.0° |
| C23 | C22 | C11 | C10 | 0.7° | 0.0° |
| C23 | C8 | C7 | C6 | 98.7° | 115.0° |
| C23 | C8 | C7 | C9 | 179.3° | 180.0° |
| C8 | C23 | C22 | C11 | 0.7° | 0.2° |
| C23 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C23 | C22 | H10 | 179.3° | 179.7° |
| C23 | C8 | C9 | H12 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 80.5° | 65.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 179.1° | 180.0° |
| C7 | C8 | C9 | C10 | 179.2° | 179.9° |
| C8 | C7 | C6 | H1 | 0.9° | 0.1° |
| C7 | C8 | C9 | H12 | 0.8° | 0.0° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| C22 | C11 | C12 | C10 | 179.1° | 179.9° |
| C22 | C11 | C10 | C9 | 0.3° | 0.2° |
| C22 | C11 | C12 | N | 118.2° | 90.0° |
| C22 | C11 | C10 | H11 | 179.7° | 179.9° |
| C22 | C11 | C12 | H13 | 121.4° | 150.0° |
| C22 | C11 | C12 | H14 | 2.3° | 30.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | H11 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 178.8° | 179.7° |
| C11 | C12 | N | H13 | 120.4° | 120.1° |
| C11 | C12 | N | H14 | 120.4° | 120.0° |
| C11 | C12 | N | C13 | 174.6° | 180.0° |
| C12 | C11 | C22 | H10 | 1.6° | 0.0° |
| C12 | C11 | C10 | H11 | 1.2° | 0.0° |
| C11 | C12 | H13 | H14 | 118.7° | 120.0° |
| C11 | C12 | N | H15 | 64.8° | 56.0° |
| C11 | C10 | C9 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | N | 62.7° | 90.1° |
| C10 | C11 | C22 | H10 | 179.3° | 179.9° |
| C11 | C10 | C9 | H12 | 179.9° | 179.7° |
| C10 | C11 | C12 | H13 | 57.7° | 30.0° |
| C10 | C11 | C12 | H14 | 176.8° | 150.0° |
| C12 | N | C13 | H15 | 120.5° | 124.0° |
| C12 | N | C13 | C14 | 178.3° | 180.0° |
| N | C12 | H13 | H14 | 118.7° | 119.9° |
| C12 | N | C13 | H17 | 58.0° | 60.0° |
| C12 | N | C13 | H18 | 61.3° | 60.0° |
| N | C13 | C14 | H17 | 120.4° | 120.0° |
| N | C13 | C14 | H18 | 120.4° | 120.0° |
| N | C13 | C14 | C15 | 172.4° | 180.0° |
| C13 | N | C12 | H13 | 54.2° | 59.9° |
| C13 | N | C12 | H14 | 64.9° | 60.0° |
| N | C13 | H17 | H18 | 118.9° | 120.0° |
| N | C13 | C14 | H19 | 67.1° | 60.0° |
| N | C13 | C14 | H20 | 51.9° | 60.0° |
| C13 | C14 | C15 | H19 | 120.5° | 120.0° |
| C13 | C14 | C15 | H20 | 120.5° | 120.0° |
| C13 | C14 | C15 | N1 | 22.5° | 55.0° |
| C13 | C14 | C15 | N2 | 160.0° | 125.3° |
| C14 | C13 | N | H15 | 61.1° | 56.0° |
| C14 | C13 | H17 | H18 | 118.9° | 120.0° |
| C13 | C14 | H19 | H20 | 118.4° | 120.0° |
| C14 | C15 | N1 | N2 | 177.8° | 179.7° |
| C14 | C15 | N1 | C16 | 177.2° | 179.8° |
| C14 | C15 | N2 | C21 | 177.2° | 180.0° |
| C15 | C14 | C13 | H17 | 52.1° | 60.0° |
| C15 | C14 | C13 | H18 | 67.2° | 60.0° |
| C15 | C14 | H19 | H20 | 118.5° | 120.0° |
| C14 | C15 | N2 | H21 | 2.8° | 0.0° |
| N1 | C15 | N2 | C21 | 0.5° | 0.3° |
| C15 | N1 | C16 | C21 | 0.3° | 0.4° |
| C15 | N1 | C16 | C17 | 178.7° | 179.9° |
| N1 | C15 | C14 | H19 | 97.9° | 175.1° |
| N1 | C15 | C14 | H20 | 143.0° | 65.0° |
| N1 | C15 | N2 | H21 | 179.5° | 179.7° |
| N2 | C15 | N1 | C16 | 0.6° | 0.5° |
| C15 | N2 | C21 | H21 | 180.0° | 180.0° |
| C15 | N2 | C21 | C16 | 0.3° | 0.0° |
| C15 | N2 | C21 | C20 | 178.4° | 180.0° |
| N2 | C15 | C14 | H19 | 79.5° | 5.3° |
| N2 | C15 | C14 | H20 | 39.5° | 114.7° |
| N1 | C16 | C21 | N2 | 0.0° | 0.2° |
| N1 | C16 | C21 | C17 | 179.1° | 179.8° |
| N1 | C16 | C21 | C20 | 179.0° | 179.7° |
| N1 | C16 | C17 | C18 | 178.5° | 179.7° |
| N1 | C16 | C17 | H25 | 1.5° | 0.3° |
| N2 | C21 | C16 | C20 | 179.0° | 180.0° |
| N2 | C21 | C16 | C17 | 179.1° | 180.0° |
| N2 | C21 | C20 | N3 | 1.2° | 0.0° |
| N2 | C21 | C20 | C19 | 178.5° | 180.0° |
| C21 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C21 | C20 | N3 | 179.8° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.0° |
| C16 | C21 | N2 | H21 | 179.7° | 180.0° |
| C21 | C16 | C17 | H25 | 179.7° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.0° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H24 | 179.7° | 180.0° |
| C21 | C20 | N3 | O | 7.9° | 180.0° |
| C21 | C20 | N3 | C19 | 179.7° | 180.0° |
| C21 | C20 | N3 | O1 | 172.1° | 0.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | N2 | H21 | 1.6° | 0.0° |
| C21 | C20 | C19 | H23 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H24 | 180.0° | 179.9° |
| C17 | C18 | C19 | H23 | 180.0° | 180.0° |
| O | N3 | C20 | O1 | 180.0° | 180.0° |
| O | N3 | C20 | C19 | 171.9° | 0.1° |
| N3 | C20 | C19 | C18 | 179.9° | 180.0° |
| N3 | C20 | C19 | H23 | 0.1° | 0.0° |
| C20 | N3 | O | H16 | 180.0° | 180.0° |
| C19 | C20 | N3 | O1 | 8.1° | 180.0° |
| C20 | C19 | C18 | H23 | 180.0° | 180.0° |
| C20 | C19 | C18 | H24 | 179.9° | 180.0° |
| O1 | N3 | O | H16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H25 | 179.7° | 180.0° |
| H1 | C6 | C5 | H2 | 0.1° | 0.0° |
| H2 | C5 | C4 | H3 | 0.3° | 0.1° |
| H3 | C4 | C3 | H4 | 0.2° | 0.2° |
| H5 | C1 | C | H7 | 59.2° | 60.1° |
| H5 | C1 | C | H8 | 60.8° | 180.0° |
| H5 | C1 | C | H9 | 179.2° | 60.0° |
| H6 | C1 | C | H7 | 59.2° | 59.9° |
| H6 | C1 | C | H8 | 179.2° | 60.0° |
| H6 | C1 | C | H9 | 60.8° | 180.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C10 | C9 | H12 | 0.1° | 0.0° |
| H13 | C12 | N | H15 | 174.8° | 176.1° |
| H14 | C12 | N | H15 | 55.6° | 64.0° |
| H15 | N | C13 | H17 | 178.5° | 176.0° |
| H15 | N | C13 | H18 | 59.2° | 64.0° |
| H17 | C13 | C14 | H19 | 172.5° | 180.0° |
| H17 | C13 | C14 | H20 | 68.4° | 60.0° |
| H18 | C13 | C14 | H19 | 53.3° | 60.0° |
| H18 | C13 | C14 | H20 | 172.3° | 180.0° |
| H23 | C19 | C18 | H24 | 0.0° | 0.0° |
| H24 | C18 | C17 | H25 | 0.3° | 0.0° |
