CW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | 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 |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C13 | C9 | sing | 1.53Å | 1.56Å | |
| C5 | C10 | sing | 1.51Å | 1.54Å | |
| C7 | O11 | doub | 1.21Å | 1.22Å | |
| C7 | O8 | sing | 1.36Å | 1.34Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | N14 | sing | 1.47Å | 1.48Å | |
| C9 | O8 | sing | 1.46Å | 1.46Å | |
| C9 | C12 | sing | 1.53Å | 1.55Å | |
| N14 | C15 | sing | 1.35Å | 1.30Å | Aromatic |
| N14 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.33Å | 1.34Å | |
| C15 | N16 | doub | 1.31Å | 1.25Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.49Å | |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| N16 | C17 | sing | 1.34Å | 1.43Å | 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 | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C2 | C1 | C4 | 118.4° | 120.5° |
| C2 | C1 | H1 | 120.8° | 119.8° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | C6 | 121.0° | 119.7° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.2° |
| C1 | C4 | C5 | 121.9° | 120.1° |
| C4 | C1 | H1 | 120.8° | 119.7° |
| C1 | C4 | H16 | 119.0° | 120.0° |
| C3 | C6 | C5 | 119.8° | 120.1° |
| C3 | C6 | C7 | 122.2° | 120.4° |
| C6 | C3 | H3 | 119.5° | 120.1° |
| C4 | C5 | C6 | 119.0° | 119.6° |
| C4 | C5 | C10 | 122.5° | 119.9° |
| C5 | C4 | H16 | 119.0° | 119.9° |
| C5 | C6 | C7 | 118.0° | 119.4° |
| C6 | C5 | C10 | 118.5° | 120.6° |
| C6 | C7 | O11 | 120.9° | 121.5° |
| C6 | C7 | O8 | 121.8° | 117.1° |
| C13 | C9 | C10 | 109.9° | 109.5° |
| C13 | C9 | O8 | 110.0° | 109.6° |
| C13 | C9 | C12 | 106.8° | 109.5° |
| C9 | C13 | H7 | 109.5° | 109.5° |
| C9 | C13 | H8 | 109.5° | 109.5° |
| C9 | C13 | H9 | 109.5° | 109.5° |
| C5 | C10 | C9 | 109.2° | 110.3° |
| C5 | C10 | N14 | 110.1° | 109.4° |
| C5 | C10 | H15 | 108.0° | 109.1° |
| O11 | C7 | O8 | 117.3° | 121.5° |
| C7 | O8 | C9 | 118.9° | 114.5° |
| C9 | C10 | N14 | 112.6° | 109.3° |
| C10 | C9 | O8 | 114.3° | 109.2° |
| C10 | C9 | C12 | 111.0° | 109.5° |
| C9 | C10 | H15 | 107.8° | 109.3° |
| C10 | N14 | C15 | 120.6° | 126.5° |
| C10 | N14 | C18 | 131.5° | 126.5° |
| N14 | C10 | H15 | 108.9° | 109.3° |
| O8 | C9 | C12 | 104.5° | 109.6° |
| C9 | C12 | H4 | 109.5° | 109.5° |
| C9 | C12 | H5 | 109.5° | 109.5° |
| C9 | C12 | H6 | 109.5° | 109.5° |
| C15 | N14 | C18 | 107.9° | 107.1° |
| N14 | C15 | N16 | 111.6° | 109.1° |
| N14 | C15 | H10 | 124.2° | 125.5° |
| N14 | C18 | C19 | 129.7° | 126.8° |
| N14 | C18 | C17 | 109.0° | 106.5° |
| C20 | C19 | C18 | 128.9° | 120.0° |
| C20 | C19 | H12 | 115.6° | 120.0° |
| C19 | C20 | H13 | 120.0° | 120.0° |
| C19 | C20 | H14 | 120.0° | 120.0° |
| C15 | N16 | C17 | 109.2° | 109.6° |
| N16 | C15 | H10 | 124.2° | 125.5° |
| C19 | C18 | C17 | 121.2° | 126.8° |
| C18 | C19 | H12 | 115.5° | 120.0° |
| C18 | C17 | N16 | 102.3° | 107.8° |
| C18 | C17 | H11 | 128.8° | 126.1° |
| N16 | C17 | H11 | 128.8° | 126.1° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.4° | 109.4° |
| H13 | C20 | H14 | 120.0° | 119.9° |
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 | 0.1° | 0.0° |
| C2 | C1 | C4 | C5 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C4 | H16 | 179.7° | 179.8° |
| C3 | C2 | C1 | C4 | 0.2° | 0.1° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.0° | 0.4° |
| C2 | C3 | C6 | C7 | 179.5° | 179.6° |
| C3 | C2 | C1 | H1 | 179.8° | 179.6° |
| C1 | C4 | C5 | H16 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.2° | 0.5° |
| C1 | C4 | C5 | C10 | 179.6° | 179.8° |
| C4 | C1 | C2 | H2 | 179.8° | 179.9° |
| C3 | C6 | C5 | C4 | 0.1° | 0.6° |
| C3 | C6 | C5 | C7 | 179.6° | 180.0° |
| C3 | C6 | C5 | C10 | 179.7° | 179.7° |
| C3 | C6 | C7 | O11 | 22.4° | 9.5° |
| C3 | C6 | C7 | O8 | 157.0° | 170.5° |
| C6 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | C10 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 179.5° | 179.3° |
| C4 | C5 | C10 | C9 | 146.4° | 158.3° |
| C4 | C5 | C10 | N14 | 89.5° | 81.4° |
| C5 | C4 | C1 | H1 | 179.7° | 179.9° |
| C4 | C5 | C10 | H15 | 29.3° | 38.2° |
| C5 | C6 | C7 | O11 | 158.0° | 170.5° |
| C5 | C6 | C7 | O8 | 22.5° | 9.5° |
| C6 | C5 | C10 | C9 | 33.9° | 21.3° |
| C6 | C5 | C10 | N14 | 90.3° | 99.0° |
| C5 | C6 | C3 | H3 | 180.0° | 179.6° |
| C6 | C5 | C10 | H15 | 150.9° | 141.4° |
| C6 | C5 | C4 | H16 | 179.8° | 179.4° |
| C7 | C6 | C5 | C10 | 0.7° | 0.4° |
| C6 | C7 | O11 | O8 | 179.5° | 180.0° |
| C6 | C7 | O8 | C9 | 6.4° | 41.7° |
| C7 | C6 | C3 | H3 | 0.5° | 0.5° |
| C13 | C9 | C10 | C5 | 75.3° | 70.0° |
| C13 | C9 | O8 | C7 | 93.9° | 57.0° |
| C13 | C9 | C10 | O8 | 124.2° | 119.9° |
| C13 | C9 | C10 | C12 | 117.9° | 120.1° |
| C13 | C9 | C10 | N14 | 162.1° | 169.7° |
| C13 | C9 | O8 | C12 | 114.3° | 120.1° |
| 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° | 120.0° |
| C9 | C13 | H8 | H9 | 120.0° | 120.0° |
| C13 | C9 | C10 | H15 | 41.9° | 50.0° |
| C5 | C10 | C9 | N14 | 122.6° | 120.4° |
| C5 | C10 | C9 | H15 | 117.2° | 120.0° |
| C5 | C10 | N14 | H15 | 118.3° | 119.5° |
| C5 | C10 | C9 | O8 | 48.9° | 50.0° |
| C5 | C10 | C9 | C12 | 166.8° | 170.0° |
| C5 | C10 | N14 | C15 | 33.4° | 55.2° |
| C5 | C10 | N14 | C18 | 145.1° | 124.8° |
| C10 | C5 | C4 | H16 | 0.5° | 0.3° |
| O11 | C7 | O8 | C9 | 174.2° | 138.2° |
| C7 | O8 | C9 | C10 | 30.2° | 62.9° |
| C7 | O8 | C9 | C12 | 151.8° | 177.2° |
| C9 | C10 | N14 | H15 | 119.6° | 119.6° |
| C10 | C9 | O8 | C12 | 121.5° | 120.0° |
| C9 | C10 | N14 | C15 | 88.7° | 65.7° |
| C9 | C10 | N14 | C18 | 92.8° | 114.3° |
| C10 | C9 | C12 | H4 | 60.3° | 60.1° |
| C10 | C9 | C12 | H5 | 179.7° | 59.9° |
| C10 | C9 | C12 | H6 | 59.7° | 180.0° |
| C10 | C9 | C13 | H7 | 180.0° | 60.0° |
| C10 | C9 | C13 | H8 | 60.0° | 180.0° |
| C10 | C9 | C13 | H9 | 60.0° | 60.0° |
| N14 | C10 | C9 | O8 | 73.7° | 70.4° |
| N14 | C10 | C9 | C12 | 44.2° | 49.6° |
| C10 | N14 | C15 | C18 | 178.8° | 180.0° |
| C10 | N14 | C15 | N16 | 179.4° | 180.0° |
| C10 | N14 | C18 | C19 | 1.5° | 0.2° |
| C10 | N14 | C18 | C17 | 179.4° | 179.8° |
| C10 | N14 | C15 | H10 | 0.6° | 0.2° |
| O8 | C9 | C12 | H4 | 63.4° | 179.8° |
| O8 | C9 | C12 | H5 | 56.5° | 59.8° |
| O8 | C9 | C12 | H6 | 176.6° | 60.2° |
| O8 | C9 | C13 | H7 | 53.3° | 179.7° |
| O8 | C9 | C13 | H8 | 66.7° | 60.3° |
| O8 | C9 | C13 | H9 | 173.3° | 59.7° |
| O8 | C9 | C10 | H15 | 166.1° | 170.0° |
| C9 | C12 | H4 | H5 | 120.0° | 120.0° |
| C9 | C12 | H4 | H6 | 120.0° | 120.0° |
| C9 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C9 | C13 | H7 | 59.5° | 60.1° |
| C12 | C9 | C13 | H8 | 179.6° | 59.9° |
| C12 | C9 | C13 | H9 | 60.5° | 179.9° |
| C12 | C9 | C10 | H15 | 76.0° | 70.0° |
| N14 | C15 | N16 | H10 | 180.0° | 179.8° |
| C15 | N14 | C18 | C19 | 179.9° | 179.8° |
| C15 | N14 | C18 | C17 | 0.8° | 0.2° |
| N14 | C15 | N16 | C17 | 0.2° | 0.2° |
| C15 | N14 | C10 | H15 | 151.7° | 174.7° |
| N14 | C18 | C19 | C20 | 8.5° | 174.3° |
| C18 | N14 | C15 | N16 | 0.6° | 0.0° |
| N14 | C18 | C19 | C17 | 179.0° | 180.0° |
| N14 | C18 | C17 | N16 | 0.7° | 0.4° |
| C18 | N14 | C15 | H10 | 179.4° | 179.8° |
| N14 | C18 | C17 | H11 | 179.3° | 179.9° |
| N14 | C18 | C19 | H12 | 171.5° | 5.7° |
| C18 | N14 | C10 | H15 | 26.8° | 5.3° |
| C20 | C19 | C18 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 172.5° | 5.7° |
| C19 | C20 | H13 | H14 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 0.3° | 0.4° |
| C15 | N16 | C17 | H11 | 179.7° | 179.9° |
| C19 | C18 | C17 | N16 | 179.8° | 179.6° |
| C19 | C18 | C17 | H11 | 0.2° | 0.1° |
| C18 | C19 | C20 | H13 | 180.0° | 5.3° |
| C18 | C19 | C20 | H14 | 0.0° | 174.8° |
| C18 | C17 | N16 | H11 | 180.0° | 179.7° |
| C17 | C18 | C19 | H12 | 7.4° | 174.3° |
| C17 | N16 | C15 | H10 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C4 | H16 | 0.3° | 0.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H12 | C19 | C20 | H13 | 0.0° | 174.8° |
| H12 | C19 | C20 | H14 | 180.0° | 5.2° |
