CWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.53Å | 1.56Å | |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C5 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | O11 | doub | 1.21Å | 1.21Å | |
| C7 | O8 | sing | 1.36Å | 1.34Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | N14 | sing | 1.47Å | 1.47Å | |
| C9 | O8 | sing | 1.46Å | 1.44Å | |
| C9 | C12 | sing | 1.53Å | 1.55Å | |
| F20 | C19 | sing | 1.40Å | 1.38Å | |
| N14 | C15 | sing | 1.35Å | 1.31Å | Aromatic |
| N14 | C18 | sing | 1.37Å | 1.31Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.25Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C19 | F21 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | doub | 1.35Å | 1.35Å | Aromatic |
| N16 | C17 | sing | 1.34Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C2 | C1 | C4 | 121.2° | 120.5° |
| C2 | C1 | H1 | 119.4° | 119.8° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C2 | C3 | C6 | 119.3° | 119.6° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.2° |
| C1 | C4 | C5 | 118.9° | 120.1° |
| C4 | C1 | H1 | 119.4° | 119.7° |
| C1 | C4 | H14 | 120.5° | 120.0° |
| C3 | C6 | C5 | 121.1° | 120.1° |
| C3 | C6 | C7 | 121.3° | 120.4° |
| C6 | C3 | H3 | 120.3° | 120.2° |
| C4 | C5 | C6 | 120.1° | 119.6° |
| C4 | C5 | C10 | 122.4° | 119.9° |
| C5 | C4 | H14 | 120.5° | 119.9° |
| C13 | C9 | C10 | 111.7° | 109.5° |
| C13 | C9 | O8 | 108.6° | 109.6° |
| C13 | C9 | C12 | 109.1° | 109.5° |
| C9 | C13 | H7 | 109.5° | 109.5° |
| C9 | C13 | H8 | 109.5° | 109.5° |
| C9 | C13 | H9 | 109.5° | 109.5° |
| C5 | C6 | C7 | 117.6° | 119.5° |
| C6 | C5 | C10 | 117.5° | 120.5° |
| C6 | C7 | O11 | 118.3° | 121.5° |
| C6 | C7 | O8 | 123.6° | 117.1° |
| C5 | C10 | C9 | 109.9° | 110.3° |
| C5 | C10 | N14 | 105.6° | 109.4° |
| C5 | C10 | H13 | 109.5° | 109.1° |
| O11 | C7 | O8 | 118.0° | 121.4° |
| C7 | O8 | C9 | 116.6° | 114.4° |
| C9 | C10 | N14 | 112.2° | 109.3° |
| C10 | C9 | O8 | 111.4° | 109.1° |
| C10 | C9 | C12 | 112.2° | 109.5° |
| C9 | C10 | H13 | 109.2° | 109.3° |
| C10 | N14 | C15 | 127.0° | 126.4° |
| C10 | N14 | C18 | 125.5° | 126.4° |
| N14 | C10 | H13 | 110.4° | 109.3° |
| O8 | C9 | C12 | 103.4° | 109.6° |
| C9 | C12 | H4 | 109.5° | 109.5° |
| C9 | C12 | H5 | 109.4° | 109.5° |
| C9 | C12 | H6 | 109.4° | 109.5° |
| F20 | C19 | C18 | 110.3° | 109.5° |
| F20 | C19 | F21 | 116.1° | 109.4° |
| F20 | C19 | H12 | 107.9° | 109.5° |
| C15 | N14 | C18 | 107.5° | 107.2° |
| N14 | C15 | N16 | 110.3° | 108.7° |
| N14 | C15 | H10 | 124.8° | 125.7° |
| N14 | C18 | C19 | 122.0° | 126.6° |
| N14 | C18 | C17 | 112.2° | 106.8° |
| C15 | N16 | C17 | 110.0° | 109.3° |
| N16 | C15 | H10 | 124.8° | 125.7° |
| C18 | C19 | F21 | 107.6° | 109.5° |
| C19 | C18 | C17 | 125.7° | 126.6° |
| C18 | C19 | H12 | 106.4° | 109.5° |
| F21 | C19 | H12 | 108.2° | 109.5° |
| C18 | C17 | N16 | 100.0° | 108.0° |
| C18 | C17 | H11 | 130.0° | 125.9° |
| N16 | C17 | H11 | 130.0° | 126.0° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H6 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C6 | 1.2° | 0.0° |
| C2 | C1 | C4 | C5 | 0.0° | 0.2° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| C2 | C1 | C4 | H14 | 180.0° | 179.8° |
| C3 | C2 | C1 | C4 | 1.0° | 0.1° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.3° | 0.5° |
| C2 | C3 | C6 | C7 | 178.2° | 179.6° |
| C3 | C2 | C1 | H1 | 178.9° | 179.7° |
| C1 | C4 | C5 | H14 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.9° | 0.7° |
| C1 | C4 | C5 | C10 | 178.3° | 179.8° |
| C4 | C1 | C2 | H2 | 179.0° | 179.9° |
| C3 | C6 | C5 | C4 | 0.7° | 0.8° |
| C3 | C6 | C5 | C7 | 178.5° | 180.0° |
| C3 | C6 | C5 | C10 | 178.5° | 179.7° |
| C3 | C6 | C7 | O11 | 15.7° | 9.6° |
| C3 | C6 | C7 | O8 | 166.6° | 170.4° |
| C6 | C3 | C2 | H2 | 178.8° | 180.0° |
| C4 | C5 | C6 | C10 | 179.3° | 179.5° |
| C4 | C5 | C6 | C7 | 179.3° | 179.3° |
| C4 | C5 | C10 | C9 | 147.7° | 158.3° |
| C4 | C5 | C10 | N14 | 91.1° | 81.4° |
| C5 | C4 | C1 | H1 | 180.0° | 180.0° |
| C4 | C5 | C10 | H13 | 27.8° | 38.2° |
| C13 | C9 | C10 | C5 | 66.5° | 70.0° |
| C13 | C9 | O8 | C7 | 79.7° | 57.0° |
| C13 | C9 | C10 | O8 | 121.7° | 119.9° |
| C13 | C9 | C10 | C12 | 122.9° | 120.1° |
| C13 | C9 | C10 | N14 | 176.4° | 169.7° |
| C13 | C9 | O8 | C12 | 115.8° | 120.2° |
| C13 | C9 | C12 | H4 | 180.0° | 60.0° |
| C13 | C9 | C12 | H5 | 60.0° | 180.0° |
| C13 | C9 | C12 | H6 | 60.0° | 60.0° |
| C9 | C13 | H7 | H8 | 120.0° | 120.0° |
| C9 | C13 | H7 | H9 | 120.0° | 119.9° |
| C9 | C13 | H8 | H9 | 120.0° | 120.0° |
| C13 | C9 | C10 | H13 | 53.7° | 50.1° |
| C5 | C6 | C7 | O11 | 162.9° | 170.5° |
| C5 | C6 | C7 | O8 | 14.9° | 9.5° |
| C6 | C5 | C10 | C9 | 33.0° | 21.3° |
| C6 | C5 | C10 | N14 | 88.2° | 99.0° |
| C5 | C6 | C3 | H3 | 179.7° | 179.5° |
| C6 | C5 | C10 | H13 | 153.0° | 141.4° |
| C6 | C5 | C4 | H14 | 179.1° | 179.4° |
| C7 | C6 | C5 | C10 | 0.0° | 0.3° |
| C6 | C7 | O11 | O8 | 177.9° | 180.0° |
| C6 | C7 | O8 | C9 | 8.9° | 41.8° |
| C7 | C6 | C3 | H3 | 1.8° | 0.4° |
| C5 | C10 | C9 | N14 | 117.1° | 120.4° |
| C5 | C10 | C9 | H13 | 120.2° | 120.0° |
| C5 | C10 | N14 | H13 | 118.2° | 119.5° |
| C5 | C10 | C9 | O8 | 55.2° | 50.0° |
| C5 | C10 | C9 | C12 | 170.6° | 170.0° |
| C5 | C10 | N14 | C15 | 35.9° | 60.9° |
| C5 | C10 | N14 | C18 | 143.0° | 119.1° |
| C10 | C5 | C4 | H14 | 1.7° | 0.2° |
| O11 | C7 | O8 | C9 | 173.3° | 138.2° |
| C7 | O8 | C9 | C10 | 43.8° | 62.9° |
| C7 | O8 | C9 | C12 | 164.5° | 177.2° |
| C9 | C10 | N14 | H13 | 122.0° | 119.6° |
| C10 | C9 | O8 | C12 | 120.7° | 119.9° |
| C9 | C10 | N14 | C15 | 83.8° | 60.0° |
| C9 | C10 | N14 | C18 | 97.2° | 120.0° |
| C10 | C9 | C12 | H4 | 55.6° | 60.1° |
| C10 | C9 | C12 | H5 | 175.6° | 59.9° |
| C10 | C9 | C12 | H6 | 64.4° | 179.9° |
| C10 | C9 | C13 | H7 | 180.0° | 60.0° |
| C10 | C9 | C13 | H8 | 60.0° | 180.0° |
| C10 | C9 | C13 | H9 | 60.0° | 59.9° |
| N14 | C10 | C9 | O8 | 61.9° | 70.4° |
| N14 | C10 | C9 | C12 | 53.5° | 49.6° |
| C10 | N14 | C15 | C18 | 179.1° | 180.0° |
| C10 | N14 | C15 | N16 | 179.7° | 180.0° |
| C10 | N14 | C18 | C19 | 1.4° | 0.2° |
| C10 | N14 | C18 | C17 | 180.0° | 179.7° |
| C10 | N14 | C15 | H10 | 0.3° | 0.2° |
| O8 | C9 | C12 | H4 | 64.5° | 179.8° |
| O8 | C9 | C12 | H5 | 55.5° | 59.8° |
| O8 | C9 | C12 | H6 | 175.5° | 60.2° |
| O8 | C9 | C13 | H7 | 56.7° | 179.7° |
| O8 | C9 | C13 | H8 | 63.3° | 60.3° |
| O8 | C9 | C13 | H9 | 176.7° | 59.7° |
| O8 | C9 | C10 | H13 | 175.4° | 170.0° |
| C9 | C12 | H4 | H5 | 120.0° | 120.0° |
| C9 | C12 | H4 | H6 | 120.0° | 120.1° |
| C9 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C9 | C13 | H7 | 55.3° | 60.1° |
| C12 | C9 | C13 | H8 | 175.3° | 60.0° |
| C12 | C9 | C13 | H9 | 64.7° | 180.0° |
| C12 | C9 | C10 | H13 | 69.2° | 70.0° |
| F20 | C19 | C18 | N14 | 70.5° | 30.0° |
| F20 | C19 | C18 | F21 | 127.5° | 120.0° |
| F20 | C19 | C18 | H12 | 116.7° | 120.0° |
| F20 | C19 | F21 | H12 | 121.3° | 120.0° |
| F20 | C19 | C18 | C17 | 111.1° | 150.1° |
| N14 | C15 | N16 | H10 | 180.0° | 179.8° |
| C15 | N14 | C18 | C19 | 179.4° | 179.8° |
| C15 | N14 | C18 | C17 | 0.8° | 0.3° |
| N14 | C15 | N16 | C17 | 0.1° | 0.2° |
| C15 | N14 | C10 | H13 | 154.2° | 179.6° |
| C18 | N14 | C15 | N16 | 0.6° | 0.0° |
| N14 | C18 | C19 | C17 | 178.4° | 179.9° |
| N14 | C18 | C19 | F21 | 161.9° | 150.0° |
| N14 | C18 | C17 | N16 | 0.7° | 0.4° |
| C18 | N14 | C15 | H10 | 179.4° | 179.8° |
| N14 | C18 | C17 | H11 | 179.2° | 180.0° |
| N14 | C18 | C19 | H12 | 46.2° | 90.0° |
| C18 | N14 | C10 | H13 | 24.8° | 0.4° |
| C15 | N16 | C17 | C18 | 0.4° | 0.4° |
| C15 | N16 | C17 | H11 | 179.6° | 180.0° |
| C18 | C19 | F21 | H12 | 114.6° | 120.0° |
| C19 | C18 | C17 | N16 | 179.3° | 179.6° |
| C19 | C18 | C17 | H11 | 0.7° | 0.1° |
| F21 | C19 | C18 | C17 | 16.5° | 30.1° |
| C18 | C17 | N16 | H11 | 180.0° | 179.6° |
| C17 | C18 | C19 | H12 | 132.2° | 89.9° |
| C17 | N16 | C15 | H10 | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 1.0° | 0.3° |
| H1 | C1 | C4 | H14 | 0.0° | 0.1° |
| H2 | C2 | C3 | H3 | 1.2° | 0.0° |
| H4 | C12 | H5 | H6 | 120.0° | 119.9° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
