7KW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.42Å | 1.47Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.25Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.53Å | |
| C8 | N2 | sing | 1.35Å | 1.32Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.36Å | |
| C12 | N9 | doub | 1.32Å | 1.37Å | Aromatic |
| N4 | C15 | sing | 1.40Å | 1.37Å | |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.2° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C1 | C6 | C5 | 120.7° | 120.2° |
| C6 | C1 | H1 | 119.8° | 119.9° |
| C1 | C6 | H6 | 119.6° | 119.9° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.1° |
| C3 | C4 | C5 | 122.4° | 119.7° |
| C3 | C4 | C7 | 116.4° | 120.1° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C5 | C4 | C7 | 121.0° | 120.2° |
| C4 | C5 | C6 | 117.4° | 119.9° |
| C4 | C5 | H5 | 121.3° | 120.1° |
| C4 | C7 | C9 | 130.7° | 126.1° |
| C4 | C7 | N1 | 121.8° | 126.1° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C5 | H5 | 121.3° | 120.0° |
| C9 | C7 | N1 | 107.2° | 107.8° |
| C7 | C9 | C8 | 104.1° | 107.4° |
| C7 | C9 | C10 | 131.4° | 126.3° |
| C7 | N1 | N2 | 110.6° | 108.5° |
| C8 | C9 | C10 | 124.3° | 126.2° |
| C9 | C8 | N2 | 109.3° | 107.8° |
| C9 | C8 | H8 | 125.4° | 126.1° |
| C9 | C10 | C14 | 120.6° | 120.5° |
| C9 | C10 | N9 | 119.6° | 120.5° |
| C8 | N2 | N1 | 108.8° | 108.5° |
| C8 | N2 | HA | 125.6° | 125.8° |
| N2 | C8 | H8 | 125.4° | 126.1° |
| N1 | N2 | HA | 125.6° | 125.8° |
| C14 | C10 | N9 | 119.6° | 119.0° |
| C10 | C14 | C13 | 118.3° | 118.5° |
| C10 | C14 | H14 | 120.9° | 120.8° |
| C10 | N9 | C12 | 121.8° | 120.6° |
| C14 | C13 | N3 | 119.0° | 119.3° |
| C13 | C14 | H14 | 120.8° | 120.8° |
| C14 | C13 | H13 | 120.5° | 120.4° |
| C13 | N3 | C12 | 121.9° | 121.0° |
| N3 | C13 | H13 | 120.5° | 120.3° |
| N3 | C12 | N4 | 117.7° | 119.2° |
| N3 | C12 | N9 | 119.3° | 121.7° |
| N4 | C12 | N9 | 123.0° | 119.2° |
| C12 | N4 | C15 | 128.6° | 120.0° |
| C12 | N4 | H4 | 115.7° | 120.0° |
| N4 | C15 | C20 | 124.4° | 120.0° |
| N4 | C15 | C16 | 117.3° | 120.1° |
| C15 | N4 | H4 | 115.7° | 120.0° |
| C20 | C15 | C16 | 118.3° | 119.9° |
| C15 | C20 | C19 | 120.5° | 119.9° |
| C15 | C20 | H20 | 119.8° | 120.1° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C15 | C16 | H16 | 119.4° | 120.1° |
| C20 | C19 | C18 | 121.4° | 120.1° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C20 | C19 | H19 | 119.3° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.2° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C19 | C18 | H18 | 120.2° | 119.9° |
| C18 | C17 | C16 | 119.0° | 120.1° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C18 | C17 | H17 | 120.5° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | H17 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 177.3° | 179.9° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C6 | C5 | H5 | 178.8° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.5° | 0.0° |
| C2 | C3 | C4 | C7 | 178.9° | 180.0° |
| C3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C3 | C4 | C5 | C7 | 175.2° | 180.0° |
| C3 | C4 | C5 | C6 | 2.7° | 0.0° |
| C3 | C4 | C7 | C9 | 57.4° | 135.1° |
| C3 | C4 | C7 | N1 | 115.8° | 44.6° |
| C4 | C3 | C2 | H2 | 177.3° | 180.0° |
| C3 | C4 | C5 | H5 | 177.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C7 | C9 | 127.1° | 44.9° |
| C5 | C4 | C7 | N1 | 59.7° | 135.4° |
| C4 | C5 | C6 | H6 | 178.8° | 179.9° |
| C5 | C4 | C3 | H3 | 176.5° | 180.0° |
| C7 | C4 | C5 | C6 | 177.9° | 180.0° |
| C4 | C7 | C9 | N1 | 174.0° | 179.7° |
| C4 | C7 | C9 | C8 | 175.2° | 180.0° |
| C4 | C7 | C9 | C10 | 10.0° | 0.0° |
| C4 | C7 | N1 | N2 | 176.5° | 179.9° |
| C7 | C4 | C3 | H3 | 1.1° | 0.0° |
| C7 | C4 | C5 | H5 | 2.2° | 0.0° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C7 | C9 | C8 | C10 | 175.3° | 179.9° |
| C7 | C9 | C8 | N2 | 0.1° | 0.0° |
| C9 | C7 | N1 | N2 | 1.9° | 0.4° |
| C7 | C9 | C10 | C14 | 17.4° | 173.8° |
| C7 | C9 | C10 | N9 | 167.0° | 6.0° |
| C7 | C9 | C8 | H8 | 179.9° | 180.0° |
| N1 | C7 | C9 | C8 | 1.3° | 0.3° |
| N1 | C7 | C9 | C10 | 176.0° | 179.8° |
| C7 | N1 | N2 | C8 | 1.9° | 0.4° |
| C7 | N1 | N2 | HA | 178.1° | 179.8° |
| C9 | C8 | N2 | H8 | 180.0° | 180.0° |
| C9 | C8 | N2 | N1 | 1.0° | 0.2° |
| C8 | C9 | C10 | C14 | 156.4° | 6.1° |
| C8 | C9 | C10 | N9 | 19.2° | 174.1° |
| C9 | C8 | N2 | HA | 179.0° | 179.9° |
| C10 | C9 | C8 | N2 | 175.3° | 180.0° |
| C9 | C10 | C14 | N9 | 175.6° | 179.8° |
| C9 | C10 | C14 | C13 | 175.9° | 180.0° |
| C9 | C10 | N9 | C12 | 175.6° | 179.7° |
| C10 | C9 | C8 | H8 | 4.6° | 0.1° |
| C9 | C10 | C14 | H14 | 4.1° | 0.0° |
| C8 | N2 | N1 | HA | 180.0° | 179.9° |
| N1 | N2 | C8 | H8 | 179.0° | 179.8° |
| C10 | C14 | C13 | H14 | 180.0° | 179.9° |
| C10 | C14 | C13 | N3 | 0.1° | 0.1° |
| C14 | C10 | N9 | C12 | 0.1° | 0.5° |
| C10 | C14 | C13 | H13 | 179.9° | 180.0° |
| N9 | C10 | C14 | C13 | 0.3° | 0.2° |
| C10 | N9 | C12 | N3 | 0.6° | 0.5° |
| C10 | N9 | C12 | N4 | 179.8° | 179.8° |
| N9 | C10 | C14 | H14 | 179.7° | 179.8° |
| C14 | C13 | N3 | H13 | 180.0° | 179.9° |
| C14 | C13 | N3 | C12 | 0.5° | 0.1° |
| C13 | N3 | C12 | N4 | 179.6° | 179.9° |
| C13 | N3 | C12 | N9 | 0.9° | 0.3° |
| N3 | C13 | C14 | H14 | 179.9° | 180.0° |
| N3 | C12 | N4 | N9 | 179.5° | 179.7° |
| N3 | C12 | N4 | C15 | 175.5° | 5.7° |
| C12 | N3 | C13 | H13 | 179.5° | 179.9° |
| N3 | C12 | N4 | H4 | 4.5° | 174.3° |
| C12 | N4 | C15 | H4 | 180.0° | 180.0° |
| C12 | N4 | C15 | C20 | 8.8° | 143.8° |
| C12 | N4 | C15 | C16 | 173.4° | 36.5° |
| N9 | C12 | N4 | C15 | 4.9° | 174.6° |
| N9 | C12 | N4 | H4 | 175.1° | 5.4° |
| N4 | C15 | C20 | C16 | 177.8° | 179.7° |
| N4 | C15 | C20 | C19 | 178.6° | 180.0° |
| N4 | C15 | C16 | C17 | 178.9° | 179.7° |
| N4 | C15 | C20 | H20 | 1.4° | 0.1° |
| N4 | C15 | C16 | H16 | 1.1° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C16 | C17 | 0.9° | 0.6° |
| C20 | C15 | N4 | H4 | 171.3° | 36.2° |
| C20 | C15 | C16 | H16 | 179.1° | 179.7° |
| C15 | C20 | C19 | H19 | 179.5° | 180.0° |
| C16 | C15 | C20 | C19 | 0.8° | 0.3° |
| C15 | C16 | C17 | C18 | 0.7° | 0.6° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C16 | C15 | N4 | H4 | 6.5° | 143.5° |
| C16 | C15 | C20 | H20 | 179.2° | 179.8° |
| C15 | C16 | C17 | H17 | 179.2° | 179.7° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.3° |
| C18 | C19 | C20 | H20 | 179.5° | 179.9° |
| C19 | C18 | C17 | H17 | 179.6° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.8° |
| C18 | C17 | C16 | H16 | 179.3° | 179.7° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 179.6° | 179.7° |
| H1 | C1 | C2 | H2 | 1.3° | 0.3° |
| H1 | C1 | C6 | H6 | 0.6° | 0.4° |
| H2 | C2 | C3 | H3 | 2.7° | 0.0° |
| H6 | C6 | C5 | H5 | 1.2° | 0.0° |
| HA | N2 | C8 | H8 | 1.0° | 0.1° |
| H14 | C14 | C13 | H13 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 0.5° | 0.1° |
| H16 | C16 | C17 | H17 | 0.7° | 0.1° |
| H19 | C19 | C18 | H18 | 0.3° | 0.0° |
| H18 | C18 | C17 | H17 | 0.4° | 0.0° |
