CIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | CL24 | sing | 1.74Å | 1.70Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | N10 | sing | 1.40Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | O9 | doub | 1.21Å | 1.21Å | |
| C8 | N10 | sing | 1.34Å | 1.38Å | |
| N10 | C11 | sing | 1.46Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | O23 | sing | 1.37Å | 1.40Å | |
| C16 | C17 | doub | 1.40Å | 1.36Å | Aromatic |
| C16 | O21 | sing | 1.36Å | 1.37Å | |
| C17 | C18 | sing | 1.47Å | 1.50Å | |
| C18 | O19 | doub | 1.22Å | 1.25Å | |
| C18 | O20 | sing | 1.35Å | 1.25Å | |
| O21 | C22 | sing | 1.44Å | 1.44Å | |
| C22 | O23 | sing | 1.44Å | 1.45Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.7° | 119.8° |
| C2 | C1 | CL24 | 119.3° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.4° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| C6 | C1 | CL24 | 117.0° | 120.1° |
| C1 | C6 | C5 | 116.2° | 119.9° |
| C1 | C6 | H6 | 121.9° | 120.0° |
| C2 | C3 | C4 | 115.6° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.8° |
| C2 | C3 | H3 | 122.2° | 119.9° |
| C3 | C4 | C5 | 124.7° | 119.0° |
| C3 | C4 | N10 | 126.4° | 130.8° |
| C4 | C3 | H3 | 122.2° | 120.0° |
| C5 | C4 | N10 | 108.9° | 110.2° |
| C4 | C5 | C6 | 119.8° | 120.8° |
| C4 | C5 | C7 | 111.5° | 106.3° |
| C4 | N10 | C8 | 109.6° | 112.2° |
| C4 | N10 | C11 | 120.5° | 123.9° |
| C6 | C5 | C7 | 128.6° | 132.9° |
| C5 | C6 | H6 | 121.9° | 120.1° |
| C5 | C7 | C8 | 100.9° | 104.1° |
| C5 | C7 | H7 | 112.4° | 110.5° |
| C5 | C7 | H7A | 112.4° | 110.5° |
| C7 | C8 | O9 | 125.2° | 126.4° |
| C7 | C8 | N10 | 109.0° | 107.1° |
| C8 | C7 | H7 | 112.4° | 110.5° |
| C8 | C7 | H7A | 112.4° | 110.5° |
| O9 | C8 | N10 | 125.8° | 126.5° |
| C8 | N10 | C11 | 124.0° | 123.9° |
| N10 | C11 | C12 | 108.1° | 109.5° |
| N10 | C11 | H11 | 109.9° | 109.5° |
| N10 | C11 | H11A | 109.9° | 109.4° |
| C11 | C12 | C13 | 118.5° | 120.0° |
| C11 | C12 | C17 | 119.9° | 120.0° |
| C12 | C11 | H11 | 109.9° | 109.5° |
| C12 | C11 | H11A | 109.9° | 109.4° |
| C13 | C12 | C17 | 121.6° | 120.0° |
| C12 | C13 | C14 | 121.1° | 120.3° |
| C12 | C13 | H13 | 119.4° | 119.8° |
| C12 | C17 | C16 | 115.7° | 119.7° |
| C12 | C17 | C18 | 126.5° | 120.2° |
| C13 | C14 | C15 | 116.8° | 120.4° |
| C14 | C13 | H13 | 119.4° | 119.9° |
| C13 | C14 | H14 | 121.6° | 119.8° |
| C14 | C15 | C16 | 121.0° | 119.9° |
| C14 | C15 | O23 | 127.9° | 131.5° |
| C15 | C14 | H14 | 121.6° | 119.8° |
| C16 | C15 | O23 | 111.1° | 108.6° |
| C15 | C16 | C17 | 123.8° | 119.6° |
| C15 | C16 | O21 | 112.1° | 108.7° |
| C15 | O23 | C22 | 102.0° | 105.4° |
| C17 | C16 | O21 | 124.1° | 131.6° |
| C16 | C17 | C18 | 117.7° | 120.1° |
| C16 | O21 | C22 | 103.4° | 105.5° |
| C17 | C18 | O19 | 116.4° | 120.0° |
| C17 | C18 | O20 | 119.6° | 120.0° |
| O19 | C18 | O20 | 124.0° | 120.0° |
| C18 | O20 | H20 | 109.5° | 117.0° |
| O21 | C22 | O23 | 110.9° | 103.7° |
| O21 | C22 | H22 | 109.0° | 110.6° |
| O21 | C22 | H22A | 109.0° | 110.5° |
| O23 | C22 | H22 | 109.0° | 110.6° |
| O23 | C22 | H22A | 109.0° | 110.6° |
| H7 | C7 | H7A | 106.3° | 110.5° |
| H11 | C11 | H11A | 109.0° | 109.5° |
| H22 | C22 | H22A | 109.9° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CL24 | 179.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 178.9° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| CL24 | C1 | C2 | C3 | 179.1° | 179.8° |
| CL24 | C1 | C6 | C5 | 179.1° | 179.8° |
| CL24 | C1 | C2 | H2 | 0.9° | 0.2° |
| CL24 | C1 | C6 | H6 | 0.9° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | N10 | 179.4° | 180.0° |
| C3 | C4 | C5 | N10 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 179.0° | 180.0° |
| C3 | C4 | N10 | C8 | 178.6° | 180.0° |
| C3 | C4 | N10 | C11 | 24.7° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.0° | 179.9° |
| C4 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C4 | N10 | C8 | 0.7° | 0.1° |
| C5 | C4 | N10 | C11 | 154.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C7 | H7 | 120.1° | 118.6° |
| C4 | C5 | C7 | H7A | 119.9° | 118.7° |
| N10 | C4 | C5 | C6 | 179.6° | 180.0° |
| N10 | C4 | C5 | C7 | 0.4° | 0.1° |
| C4 | N10 | C8 | C7 | 0.7° | 0.1° |
| C4 | N10 | C8 | O9 | 178.4° | 180.0° |
| C4 | N10 | C8 | C11 | 152.9° | 179.9° |
| C4 | N10 | C11 | C12 | 90.0° | 85.4° |
| N10 | C4 | C3 | H3 | 0.6° | 0.1° |
| C4 | N10 | C11 | H11 | 30.0° | 154.6° |
| C4 | N10 | C11 | H11A | 150.0° | 34.6° |
| C6 | C5 | C7 | C8 | 179.0° | 180.0° |
| C6 | C5 | C7 | H7 | 59.0° | 61.3° |
| C6 | C5 | C7 | H7A | 61.0° | 61.4° |
| C5 | C7 | C8 | H7 | 120.0° | 118.7° |
| C5 | C7 | C8 | H7A | 120.0° | 118.6° |
| C5 | C7 | C8 | O9 | 178.2° | 179.9° |
| C5 | C7 | C8 | N10 | 0.5° | 0.0° |
| C7 | C5 | C6 | H6 | 1.1° | 0.1° |
| C5 | C7 | H7 | H7A | 123.4° | 122.6° |
| C7 | C8 | O9 | N10 | 177.3° | 179.9° |
| C7 | C8 | N10 | C11 | 153.6° | 180.0° |
| C8 | C7 | H7 | H7A | 123.4° | 122.6° |
| O9 | C8 | N10 | C11 | 28.7° | 0.1° |
| O9 | C8 | C7 | H7 | 61.8° | 61.4° |
| O9 | C8 | C7 | H7A | 58.2° | 61.3° |
| C8 | N10 | C11 | C12 | 119.9° | 94.6° |
| N10 | C8 | C7 | H7 | 120.5° | 118.7° |
| N10 | C8 | C7 | H7A | 119.5° | 118.6° |
| C8 | N10 | C11 | H11 | 120.1° | 25.5° |
| C8 | N10 | C11 | H11A | 0.1° | 145.5° |
| N10 | C11 | C12 | H11 | 120.0° | 120.0° |
| N10 | C11 | C12 | H11A | 120.0° | 119.9° |
| N10 | C11 | C12 | C13 | 0.1° | 5.8° |
| N10 | C11 | C12 | C17 | 179.7° | 174.5° |
| N10 | C11 | H11 | H11A | 120.5° | 120.0° |
| C11 | C12 | C13 | C17 | 179.8° | 179.7° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C17 | C16 | 179.2° | 179.8° |
| C11 | C12 | C17 | C18 | 1.3° | 0.0° |
| C12 | C11 | H11 | H11A | 120.6° | 120.0° |
| C11 | C12 | C13 | H13 | 0.8° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C17 | C16 | 0.6° | 0.5° |
| C13 | C12 | C17 | C18 | 178.5° | 179.7° |
| C13 | C12 | C11 | H11 | 120.1° | 114.2° |
| C13 | C12 | C11 | H11A | 119.9° | 125.7° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.6° | 0.3° |
| C12 | C17 | C16 | C15 | 0.2° | 0.5° |
| C12 | C17 | C16 | C18 | 178.1° | 179.8° |
| C12 | C17 | C16 | O21 | 178.2° | 179.7° |
| C12 | C17 | C18 | O19 | 129.7° | 94.9° |
| C12 | C17 | C18 | O20 | 52.9° | 85.2° |
| C17 | C12 | C11 | H11 | 59.7° | 65.5° |
| C17 | C12 | C11 | H11A | 60.3° | 54.6° |
| C17 | C12 | C13 | H13 | 179.4° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | O23 | 179.0° | 180.0° |
| C14 | C15 | C16 | O23 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.2° |
| C14 | C15 | C16 | O21 | 178.9° | 180.0° |
| C14 | C15 | O23 | C22 | 174.9° | 162.7° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | O21 | 178.4° | 179.8° |
| C15 | C16 | C17 | C18 | 178.3° | 179.7° |
| C15 | C16 | O21 | C22 | 3.8° | 17.4° |
| C16 | C15 | O23 | C22 | 4.6° | 17.2° |
| C16 | C15 | C14 | H14 | 179.5° | 179.9° |
| O23 | C15 | C16 | C17 | 179.2° | 179.8° |
| O23 | C15 | C16 | O21 | 0.6° | 0.1° |
| C15 | O23 | C22 | O21 | 7.0° | 27.1° |
| O23 | C15 | C14 | H14 | 1.0° | 0.0° |
| C15 | O23 | C22 | H22 | 113.0° | 91.5° |
| C15 | O23 | C22 | H22A | 127.0° | 145.6° |
| C16 | C17 | C18 | O19 | 52.4° | 85.0° |
| C16 | C17 | C18 | O20 | 125.0° | 95.0° |
| C17 | C16 | O21 | C22 | 174.8° | 162.5° |
| O21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | O21 | C22 | O23 | 6.8° | 27.2° |
| C16 | O21 | C22 | H22 | 113.3° | 91.4° |
| C16 | O21 | C22 | H22A | 126.8° | 145.8° |
| C17 | C18 | O19 | O20 | 177.3° | 179.9° |
| C17 | C18 | O20 | H20 | 177.2° | 174.9° |
| O19 | C18 | O20 | H20 | 0.0° | 5.1° |
| O21 | C22 | O23 | H22 | 120.0° | 118.6° |
| O21 | C22 | O23 | H22A | 120.0° | 118.5° |
| O21 | C22 | H22 | H22A | 119.5° | 122.8° |
| O23 | C22 | H22 | H22A | 119.4° | 122.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
