7Q0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.54Å | 1.50Å | |
| C11 | C5 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.45Å | |
| C7 | N1 | sing | 1.40Å | 1.45Å | |
| N1 | C13 | sing | 1.35Å | 1.45Å | |
| C13 | C14 | sing | 1.48Å | 1.52Å | |
| C13 | O1 | doub | 1.22Å | 1.18Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C5 | 105.7° | 105.3° |
| C11 | C12 | C10 | 106.2° | 105.3° |
| C12 | C11 | H5 | 110.4° | 110.3° |
| C12 | C11 | H6 | 110.4° | 110.3° |
| C11 | C12 | H7 | 110.3° | 110.3° |
| C11 | C12 | H8 | 110.3° | 110.3° |
| C11 | C5 | C6 | 132.6° | 134.5° |
| C11 | C5 | C4 | 106.8° | 107.5° |
| C5 | C11 | H5 | 110.4° | 110.5° |
| C5 | C11 | H6 | 110.4° | 110.1° |
| C12 | C10 | C4 | 106.4° | 107.4° |
| C12 | C10 | C9 | 133.4° | 134.3° |
| C10 | C12 | H7 | 110.3° | 110.4° |
| C10 | C12 | H8 | 110.3° | 110.1° |
| C6 | C5 | C4 | 120.6° | 118.0° |
| C5 | C6 | C1 | 118.1° | 120.4° |
| C5 | C6 | H3 | 120.9° | 119.8° |
| C5 | C4 | C10 | 114.8° | 114.5° |
| C5 | C4 | C3 | 122.8° | 122.6° |
| C6 | C1 | C2 | 120.4° | 122.3° |
| C6 | C1 | H1 | 119.8° | 118.9° |
| C1 | C6 | H3 | 120.9° | 119.8° |
| C4 | C10 | C9 | 120.2° | 118.3° |
| C10 | C4 | C3 | 122.5° | 122.9° |
| C10 | C9 | C8 | 120.0° | 120.4° |
| C10 | C9 | H4 | 120.0° | 119.8° |
| C4 | C3 | C2 | 116.4° | 117.9° |
| C4 | C3 | C7 | 117.5° | 117.9° |
| C1 | C2 | C3 | 121.8° | 118.8° |
| C2 | C1 | H1 | 119.8° | 118.9° |
| C1 | C2 | H2 | 119.1° | 120.6° |
| C9 | C8 | C7 | 119.9° | 121.9° |
| C9 | C8 | N2 | 119.7° | 119.1° |
| C8 | C9 | H4 | 120.0° | 119.8° |
| C2 | C3 | C7 | 126.2° | 124.2° |
| C3 | C2 | H2 | 119.1° | 120.6° |
| C3 | C7 | C8 | 119.9° | 118.5° |
| C3 | C7 | N1 | 117.5° | 120.7° |
| C7 | C8 | N2 | 120.4° | 119.0° |
| C8 | C7 | N1 | 122.5° | 120.7° |
| C8 | N2 | H14 | 109.5° | 120.0° |
| C8 | N2 | H15 | 109.4° | 120.0° |
| C7 | N1 | C13 | 118.6° | 120.0° |
| C7 | N1 | H9 | 120.7° | 120.0° |
| N1 | C13 | C14 | 121.0° | 120.0° |
| N1 | C13 | O1 | 119.7° | 120.0° |
| C13 | N1 | H9 | 120.7° | 120.0° |
| C14 | C13 | O1 | 119.3° | 120.0° |
| C13 | C14 | C15 | 117.7° | 120.1° |
| C13 | C14 | C19 | 122.0° | 120.1° |
| C15 | C14 | C19 | 120.3° | 119.8° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C14 | C15 | H10 | 119.9° | 120.1° |
| C14 | C19 | C18 | 119.8° | 119.8° |
| C14 | C19 | H13 | 120.1° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.2° |
| C16 | C15 | H10 | 120.0° | 120.1° |
| C15 | C16 | H11 | 120.2° | 119.9° |
| C19 | C18 | C17 | 119.9° | 120.2° |
| C19 | C18 | H12 | 120.1° | 119.9° |
| C18 | C19 | H13 | 120.1° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.2° |
| C16 | C17 | F1 | 119.0° | 119.9° |
| C17 | C16 | H11 | 120.2° | 119.9° |
| C18 | C17 | F1 | 120.7° | 119.9° |
| C17 | C18 | H12 | 120.1° | 119.9° |
| H5 | C11 | H6 | 109.5° | 110.3° |
| H7 | C12 | H8 | 109.4° | 110.4° |
| H14 | N2 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C5 | H5 | 119.4° | 119.1° |
| C12 | C11 | C5 | H6 | 119.4° | 118.9° |
| C11 | C12 | C10 | H7 | 119.5° | 119.0° |
| C11 | C12 | C10 | H8 | 119.5° | 118.9° |
| C12 | C11 | C5 | C6 | 179.9° | 179.7° |
| C12 | C11 | C5 | C4 | 0.3° | 0.2° |
| C11 | C12 | C10 | C4 | 0.1° | 0.1° |
| C11 | C12 | C10 | C9 | 179.8° | 179.9° |
| C12 | C11 | H5 | H6 | 121.7° | 122.0° |
| C11 | C12 | H7 | H8 | 121.5° | 122.1° |
| C5 | C11 | C12 | C10 | 0.1° | 0.2° |
| C11 | C5 | C6 | C4 | 179.5° | 179.5° |
| C11 | C5 | C6 | C1 | 179.9° | 180.0° |
| C11 | C5 | C4 | C10 | 0.5° | 0.1° |
| C11 | C5 | C4 | C3 | 180.0° | 179.9° |
| C11 | C5 | C6 | H3 | 0.1° | 0.5° |
| C5 | C11 | H5 | H6 | 121.7° | 122.0° |
| C5 | C11 | C12 | H7 | 119.6° | 118.9° |
| C5 | C11 | C12 | H8 | 119.4° | 119.0° |
| C12 | C10 | C4 | C5 | 0.4° | 0.0° |
| C12 | C10 | C4 | C9 | 179.7° | 180.0° |
| C12 | C10 | C4 | C3 | 179.9° | 180.0° |
| C12 | C10 | C9 | C8 | 179.8° | 180.0° |
| C10 | C12 | C11 | H5 | 119.5° | 119.0° |
| C10 | C12 | C11 | H6 | 119.3° | 118.9° |
| C10 | C12 | H7 | H8 | 121.5° | 122.0° |
| C12 | C10 | C9 | H4 | 0.2° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C6 | C5 | C4 | C10 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C11 | H5 | 60.7° | 60.6° |
| C6 | C5 | C11 | H6 | 60.5° | 61.5° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | C4 | C10 | C3 | 179.5° | 180.0° |
| C5 | C4 | C10 | C9 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C4 | C5 | C11 | H5 | 119.7° | 118.9° |
| C4 | C5 | C11 | H6 | 119.1° | 119.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 180.0° | 179.8° |
| C4 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C4 | C3 | C2 | 179.7° | 180.0° |
| C10 | C4 | C3 | C7 | 0.7° | 0.0° |
| C4 | C10 | C12 | H7 | 119.4° | 118.9° |
| C4 | C10 | C12 | H8 | 119.6° | 119.0° |
| C4 | C10 | C9 | H4 | 179.8° | 180.0° |
| C9 | C10 | C4 | C3 | 0.4° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C10 | C9 | C8 | N2 | 180.0° | 180.0° |
| C9 | C10 | C12 | H7 | 60.3° | 61.1° |
| C9 | C10 | C12 | H8 | 60.7° | 61.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | C7 | 179.6° | 180.0° |
| C4 | C3 | C7 | C8 | 0.8° | 0.0° |
| C4 | C3 | C7 | N1 | 179.2° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.6° | 180.0° |
| C2 | C1 | C6 | H3 | 179.8° | 180.0° |
| C9 | C8 | C7 | C3 | 0.7° | 0.0° |
| C9 | C8 | C7 | N2 | 179.7° | 180.0° |
| C9 | C8 | C7 | N1 | 178.9° | 179.9° |
| C9 | C8 | N2 | H14 | 180.0° | 174.4° |
| C9 | C8 | N2 | H15 | 60.0° | 5.7° |
| C2 | C3 | C7 | C8 | 179.6° | 180.0° |
| C2 | C3 | C7 | N1 | 1.3° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C7 | C8 | N1 | 178.2° | 179.9° |
| C3 | C7 | C8 | N2 | 179.6° | 180.0° |
| C3 | C7 | N1 | C13 | 120.4° | 45.6° |
| C7 | C3 | C2 | H2 | 0.4° | 0.0° |
| C3 | C7 | N1 | H9 | 59.6° | 134.4° |
| C8 | C7 | N1 | C13 | 57.9° | 134.3° |
| C8 | C7 | N1 | H9 | 122.1° | 45.7° |
| C7 | C8 | N2 | H14 | 0.3° | 5.6° |
| C7 | C8 | N2 | H15 | 119.7° | 174.3° |
| C7 | C8 | C9 | H4 | 179.6° | 180.0° |
| N2 | C8 | C7 | N1 | 1.4° | 0.0° |
| C8 | N2 | H14 | H15 | 120.0° | 180.0° |
| N2 | C8 | C9 | H4 | 0.1° | 0.0° |
| C7 | N1 | C13 | H9 | 180.0° | 180.0° |
| C7 | N1 | C13 | C14 | 177.9° | 174.6° |
| C7 | N1 | C13 | O1 | 0.6° | 5.3° |
| N1 | C13 | C14 | O1 | 178.5° | 180.0° |
| N1 | C13 | C14 | C15 | 60.0° | 180.0° |
| N1 | C13 | C14 | C19 | 121.4° | 0.3° |
| C13 | C14 | C15 | C19 | 178.6° | 179.7° |
| C13 | C14 | C15 | C16 | 179.4° | 180.0° |
| C13 | C14 | C19 | C18 | 179.4° | 180.0° |
| C13 | C14 | C15 | H10 | 0.6° | 0.0° |
| C14 | C13 | N1 | H9 | 2.1° | 5.4° |
| C13 | C14 | C19 | H13 | 0.6° | 0.1° |
| O1 | C13 | C14 | C15 | 118.5° | 0.0° |
| O1 | C13 | C14 | C19 | 60.1° | 179.8° |
| O1 | C13 | N1 | H9 | 179.4° | 174.7° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.8° | 0.3° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H11 | 179.7° | 180.0° |
| C15 | C14 | C19 | H13 | 179.2° | 179.7° |
| C19 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | C19 | C18 | H13 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C14 | C15 | H10 | 179.2° | 179.8° |
| C14 | C19 | C18 | H12 | 179.6° | 179.9° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | F1 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | F1 | 179.9° | 180.0° |
| C16 | C17 | C18 | F1 | 179.9° | 179.7° |
| C17 | C16 | C15 | H10 | 179.7° | 180.0° |
| C16 | C17 | C18 | H12 | 180.0° | 179.8° |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C17 | C18 | C19 | H13 | 179.6° | 179.9° |
| F1 | C17 | C16 | H11 | 0.1° | 0.0° |
| F1 | C17 | C18 | H12 | 0.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | H3 | 0.2° | 0.2° |
| H5 | C11 | C12 | H7 | 121.0° | 121.9° |
| H5 | C11 | C12 | H8 | 0.0° | 0.2° |
| H6 | C11 | C12 | H7 | 0.2° | 0.1° |
| H6 | C11 | C12 | H8 | 121.2° | 122.3° |
| H10 | C15 | C16 | H11 | 0.3° | 0.0° |
| H12 | C18 | C19 | H13 | 0.4° | 0.1° |
