CWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C7 | N9 | sing | 1.35Å | 1.38Å | |
| N9 | C10 | sing | 1.40Å | 1.40Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.44Å | |
| C13 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | N24 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.46Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.34Å | 1.38Å | Aromatic |
| C23 | N24 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 106.7° | 111.0° |
| C1 | N2 | C4 | 106.7° | 111.0° |
| N2 | C1 | H11C | 109.5° | 109.5° |
| N2 | C1 | H12C | 109.5° | 109.5° |
| N2 | C1 | H13C | 109.4° | 109.5° |
| C3 | N2 | C4 | 108.0° | 111.0° |
| N2 | C3 | H31C | 109.5° | 109.5° |
| N2 | C3 | H32C | 109.5° | 109.4° |
| N2 | C3 | H33C | 109.5° | 109.5° |
| N2 | C4 | C5 | 109.0° | 109.5° |
| N2 | C4 | H41C | 109.6° | 109.5° |
| N2 | C4 | H42C | 109.6° | 109.5° |
| C4 | C5 | C6 | 110.7° | 109.5° |
| C5 | C4 | H41C | 109.6° | 109.5° |
| C5 | C4 | H42C | 109.6° | 109.4° |
| C4 | C5 | H51C | 109.2° | 109.5° |
| C4 | C5 | H52C | 109.2° | 109.4° |
| C5 | C6 | C7 | 108.0° | 109.5° |
| C6 | C5 | H51C | 109.1° | 109.5° |
| C6 | C5 | H52C | 109.1° | 109.5° |
| C5 | C6 | H61C | 109.8° | 109.5° |
| C5 | C6 | H62C | 109.9° | 109.5° |
| C6 | C7 | O8 | 122.4° | 120.0° |
| C6 | C7 | N9 | 110.9° | 120.0° |
| C7 | C6 | H61C | 109.9° | 109.4° |
| C7 | C6 | H62C | 109.8° | 109.5° |
| O8 | C7 | N9 | 126.7° | 120.0° |
| C7 | N9 | C10 | 123.3° | 120.0° |
| C7 | N9 | H9 | 118.3° | 120.0° |
| N9 | C10 | C11 | 119.3° | 120.4° |
| N9 | C10 | C15 | 122.1° | 120.4° |
| C10 | N9 | H9 | 118.4° | 120.0° |
| C11 | C10 | C15 | 118.6° | 119.2° |
| C10 | C11 | C12 | 119.2° | 118.2° |
| C10 | C11 | H11 | 120.4° | 120.9° |
| C10 | C15 | N14 | 124.2° | 121.0° |
| C10 | C15 | H15 | 117.9° | 119.5° |
| C11 | C12 | C13 | 117.2° | 119.0° |
| C11 | C12 | C16 | 120.7° | 120.5° |
| C12 | C11 | H11 | 120.4° | 120.8° |
| C13 | C12 | C16 | 122.1° | 120.5° |
| C12 | C13 | N14 | 125.5° | 120.7° |
| C12 | C13 | H13 | 117.2° | 119.6° |
| C12 | C16 | C17 | 122.2° | 120.3° |
| C12 | C16 | C21 | 121.4° | 120.3° |
| C13 | N14 | C15 | 115.3° | 121.9° |
| N14 | C13 | H13 | 117.3° | 119.7° |
| N14 | C15 | H15 | 117.9° | 119.6° |
| C17 | C16 | C21 | 116.5° | 119.4° |
| C16 | C17 | C18 | 122.5° | 120.2° |
| C16 | C17 | H17 | 118.8° | 119.9° |
| C16 | C21 | C20 | 119.7° | 119.9° |
| C16 | C21 | C22 | 133.8° | 134.0° |
| C17 | C18 | C19 | 122.2° | 120.9° |
| C18 | C17 | H17 | 118.8° | 119.9° |
| C17 | C18 | H18 | 118.9° | 119.5° |
| C18 | C19 | C20 | 115.0° | 120.2° |
| C19 | C18 | H18 | 118.9° | 119.6° |
| C18 | C19 | H19 | 122.5° | 119.9° |
| C19 | C20 | C21 | 124.2° | 119.5° |
| C19 | C20 | N24 | 128.4° | 133.4° |
| C20 | C19 | H19 | 122.5° | 119.9° |
| C21 | C20 | N24 | 107.4° | 107.1° |
| C20 | C21 | C22 | 106.5° | 106.1° |
| C20 | N24 | C23 | 111.0° | 109.8° |
| C20 | N24 | H24 | 124.5° | 125.0° |
| C21 | C22 | C23 | 108.4° | 107.1° |
| C21 | C22 | H22 | 125.8° | 126.5° |
| C22 | C23 | N24 | 106.7° | 109.9° |
| C23 | C22 | H22 | 125.8° | 126.5° |
| C22 | C23 | H23 | 126.7° | 125.1° |
| C23 | N24 | H24 | 124.5° | 125.1° |
| N24 | C23 | H23 | 126.6° | 125.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.4° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C4 | 114.3° | 123.9° |
| C1 | N2 | C4 | C5 | 152.4° | 66.0° |
| N2 | C1 | H11C | H12C | 120.0° | 120.0° |
| N2 | C1 | H11C | H13C | 120.0° | 120.0° |
| N2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | N2 | C3 | H31C | 180.0° | 64.0° |
| C1 | N2 | C3 | H32C | 60.0° | 176.0° |
| C1 | N2 | C3 | H33C | 60.0° | 56.1° |
| C1 | N2 | C4 | H41C | 32.5° | 174.0° |
| C1 | N2 | C4 | H42C | 87.7° | 53.9° |
| C3 | N2 | C4 | C5 | 93.3° | 170.0° |
| C3 | N2 | C1 | H11C | 180.0° | 60.0° |
| C3 | N2 | C1 | H12C | 60.0° | 180.0° |
| C3 | N2 | C1 | H13C | 60.0° | 60.0° |
| N2 | C3 | H31C | H32C | 120.0° | 119.9° |
| N2 | C3 | H31C | H33C | 120.0° | 120.0° |
| N2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | N2 | C4 | H41C | 146.8° | 50.1° |
| C3 | N2 | C4 | H42C | 26.6° | 70.0° |
| N2 | C4 | C5 | H41C | 119.9° | 120.0° |
| N2 | C4 | C5 | H42C | 119.9° | 120.0° |
| N2 | C4 | C5 | C6 | 96.1° | 180.0° |
| C4 | N2 | C1 | H11C | 64.8° | 176.1° |
| C4 | N2 | C1 | H12C | 175.2° | 56.1° |
| C4 | N2 | C1 | H13C | 55.2° | 63.9° |
| C4 | N2 | C3 | H31C | 65.7° | 59.9° |
| C4 | N2 | C3 | H32C | 54.3° | 60.0° |
| C4 | N2 | C3 | H33C | 174.3° | 180.0° |
| N2 | C4 | H41C | H42C | 120.2° | 120.0° |
| N2 | C4 | C5 | H51C | 143.7° | 60.0° |
| N2 | C4 | C5 | H52C | 24.1° | 60.0° |
| C4 | C5 | C6 | H51C | 120.2° | 120.0° |
| C4 | C5 | C6 | H52C | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 175.9° | 180.0° |
| C5 | C4 | H41C | H42C | 120.2° | 120.0° |
| C4 | C5 | H51C | H52C | 119.5° | 120.0° |
| C4 | C5 | C6 | H61C | 64.3° | 60.0° |
| C4 | C5 | C6 | H62C | 56.1° | 60.0° |
| C5 | C6 | C7 | H61C | 119.8° | 120.0° |
| C5 | C6 | C7 | H62C | 119.8° | 120.0° |
| C5 | C6 | C7 | O8 | 45.6° | 0.0° |
| C5 | C6 | C7 | N9 | 133.9° | 180.0° |
| C6 | C5 | C4 | H41C | 23.8° | 60.0° |
| C6 | C5 | C4 | H42C | 144.0° | 60.0° |
| C6 | C5 | H51C | H52C | 119.4° | 120.0° |
| C5 | C6 | H61C | H62C | 120.7° | 120.0° |
| C6 | C7 | O8 | N9 | 179.5° | 179.9° |
| C6 | C7 | N9 | C10 | 160.7° | 174.7° |
| C7 | C6 | C5 | H51C | 55.7° | 60.0° |
| C7 | C6 | C5 | H52C | 63.9° | 60.0° |
| C7 | C6 | H61C | H62C | 120.7° | 120.0° |
| C6 | C7 | N9 | H9 | 19.3° | 5.3° |
| O8 | C7 | N9 | C10 | 19.8° | 5.2° |
| O8 | C7 | C6 | H61C | 74.1° | 120.1° |
| O8 | C7 | C6 | H62C | 165.4° | 120.0° |
| O8 | C7 | N9 | H9 | 160.2° | 174.8° |
| C7 | N9 | C10 | H9 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 148.8° | 32.7° |
| C7 | N9 | C10 | C15 | 31.7° | 147.0° |
| N9 | C7 | C6 | H61C | 106.3° | 60.0° |
| N9 | C7 | C6 | H62C | 14.1° | 60.0° |
| N9 | C10 | C11 | C15 | 179.5° | 179.7° |
| N9 | C10 | C11 | C12 | 179.7° | 179.9° |
| N9 | C10 | C15 | N14 | 179.9° | 179.8° |
| N9 | C10 | C11 | H11 | 0.3° | 0.1° |
| N9 | C10 | C15 | H15 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | C16 | 179.9° | 180.0° |
| C11 | C10 | C15 | N14 | 0.4° | 0.5° |
| C11 | C10 | N9 | H9 | 31.1° | 147.3° |
| C11 | C10 | C15 | H15 | 179.5° | 179.7° |
| C15 | C10 | C11 | C12 | 0.3° | 0.2° |
| C10 | C15 | N14 | C13 | 0.3° | 0.5° |
| C10 | C15 | N14 | H15 | 180.0° | 179.8° |
| C15 | C10 | N9 | H9 | 148.3° | 33.0° |
| C15 | C10 | C11 | H11 | 179.7° | 179.8° |
| C11 | C12 | C13 | C16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 0.3° | 0.1° |
| C11 | C12 | C16 | C17 | 48.7° | 50.0° |
| C11 | C12 | C16 | C21 | 130.6° | 129.8° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C13 | N14 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 0.1° | 0.2° |
| C13 | C12 | C16 | C17 | 131.3° | 129.9° |
| C13 | C12 | C16 | C21 | 49.4° | 50.3° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C16 | C12 | C13 | N14 | 179.7° | 180.0° |
| C12 | C16 | C17 | C21 | 179.3° | 179.8° |
| C12 | C16 | C17 | C18 | 179.3° | 180.0° |
| C12 | C16 | C21 | C20 | 179.3° | 179.7° |
| C12 | C16 | C21 | C22 | 0.7° | 0.0° |
| C16 | C12 | C11 | H11 | 0.1° | 0.0° |
| C16 | C12 | C13 | H13 | 0.3° | 0.0° |
| C12 | C16 | C17 | H17 | 0.7° | 0.0° |
| C13 | N14 | C15 | H15 | 179.7° | 179.7° |
| C15 | N14 | C13 | H13 | 179.9° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | C21 | C22 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.2° |
| C16 | C21 | C20 | C19 | 0.3° | 0.5° |
| C16 | C21 | C20 | C22 | 180.0° | 179.8° |
| C16 | C21 | C20 | N24 | 179.9° | 179.7° |
| C16 | C21 | C22 | C23 | 180.0° | 180.0° |
| C21 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C21 | C22 | H22 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C18 | C19 | C20 | N24 | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C19 | C20 | C21 | N24 | 179.6° | 179.8° |
| C19 | C20 | C21 | C22 | 179.8° | 179.7° |
| C19 | C20 | N24 | C23 | 179.8° | 179.4° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C20 | N24 | H24 | 0.2° | 0.1° |
| C20 | C21 | C22 | C23 | 0.0° | 0.3° |
| C21 | C20 | N24 | C23 | 0.2° | 0.4° |
| C21 | C20 | C19 | H19 | 179.6° | 179.8° |
| C21 | C20 | N24 | H24 | 179.8° | 179.8° |
| C20 | C21 | C22 | H22 | 180.0° | 179.8° |
| N24 | C20 | C21 | C22 | 0.1° | 0.1° |
| C20 | N24 | C23 | C22 | 0.2° | 0.6° |
| C20 | N24 | C23 | H24 | 180.0° | 179.4° |
| N24 | C20 | C19 | H19 | 0.1° | 0.0° |
| C20 | N24 | C23 | H23 | 179.8° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | N24 | 0.1° | 0.5° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C23 | N24 | H23 | 180.0° | 179.5° |
| C22 | C23 | N24 | H24 | 179.8° | 180.0° |
| N24 | C23 | C22 | H22 | 179.9° | 179.6° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H31C | C3 | H32C | H33C | 120.0° | 120.1° |
| H41C | C4 | C5 | H51C | 96.4° | 180.0° |
| H41C | C4 | C5 | H52C | 144.0° | 60.0° |
| H42C | C4 | C5 | H51C | 23.8° | 60.0° |
| H42C | C4 | C5 | H52C | 95.9° | 180.0° |
| H51C | C5 | C6 | H61C | 175.5° | 180.0° |
| H51C | C5 | C6 | H62C | 64.0° | 60.0° |
| H52C | C5 | C6 | H61C | 55.9° | 60.0° |
| H52C | C5 | C6 | H62C | 176.3° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| H24 | N24 | C23 | H23 | 0.2° | 0.5° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
