7JJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C3 | sing | 1.36Å | 1.35Å | |
| C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| F14 | C11 | sing | 1.35Å | 1.36Å | |
| C15 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C1 | sing | 1.36Å | 1.41Å | |
| N16 | C17 | doub | 1.30Å | 1.32Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.38Å | |
| C2 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C19 | sing | 1.47Å | 1.49Å | |
| C4 | CL8 | sing | 1.74Å | 1.70Å | |
| N18 | C19 | sing | 1.35Å | 1.41Å | |
| C19 | O20 | doub | 1.22Å | 1.24Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| O6 | H5 | sing | 0.97Å | 0.95Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C3 | C5 | 116.5° | 120.1° |
| O6 | C3 | C1 | 121.7° | 120.1° |
| C3 | O6 | H5 | 109.5° | 114.0° |
| C5 | C3 | C1 | 121.8° | 119.8° |
| C3 | C5 | C7 | 120.0° | 120.6° |
| C3 | C5 | H1 | 120.0° | 119.7° |
| C3 | C1 | N16 | 118.0° | 121.5° |
| C3 | C1 | C2 | 118.5° | 119.5° |
| C5 | C7 | C13 | 116.1° | 119.8° |
| C5 | C7 | C4 | 119.1° | 120.4° |
| C7 | C5 | H1 | 120.0° | 119.7° |
| F14 | C11 | C15 | 119.3° | 119.9° |
| F14 | C11 | C10 | 120.3° | 119.9° |
| C11 | C15 | C12 | 120.2° | 120.1° |
| C15 | C11 | C10 | 120.4° | 120.2° |
| C11 | C15 | H3 | 119.9° | 119.9° |
| C15 | C12 | C13 | 120.2° | 119.9° |
| C12 | C15 | H3 | 119.9° | 120.0° |
| C15 | C12 | H7 | 119.9° | 120.0° |
| C11 | C10 | C9 | 118.7° | 120.1° |
| C11 | C10 | H2 | 120.7° | 120.0° |
| C1 | N16 | C17 | 117.3° | 121.7° |
| N16 | C1 | C2 | 123.5° | 119.0° |
| N16 | C17 | N18 | 125.0° | 123.4° |
| N16 | C17 | H4 | 117.5° | 118.3° |
| C12 | C13 | C9 | 118.7° | 119.8° |
| C12 | C13 | C7 | 122.6° | 120.1° |
| C13 | C12 | H7 | 119.9° | 120.1° |
| C10 | C9 | C13 | 121.8° | 119.9° |
| C9 | C10 | H2 | 120.7° | 120.0° |
| C10 | C9 | H6 | 119.1° | 120.0° |
| C9 | C13 | C7 | 118.6° | 120.1° |
| C13 | C9 | H6 | 119.1° | 120.1° |
| C1 | C2 | C4 | 119.7° | 120.1° |
| C1 | C2 | C19 | 116.8° | 118.0° |
| C13 | C7 | C4 | 124.7° | 119.8° |
| C7 | C4 | C2 | 121.0° | 119.5° |
| C7 | C4 | CL8 | 119.8° | 120.3° |
| C17 | N18 | C19 | 120.8° | 120.6° |
| N18 | C17 | H4 | 117.5° | 118.3° |
| C17 | N18 | H8 | 119.6° | 119.7° |
| C4 | C2 | C19 | 123.5° | 121.9° |
| C2 | C4 | CL8 | 119.2° | 120.2° |
| C2 | C19 | N18 | 116.6° | 117.4° |
| C2 | C19 | O20 | 127.8° | 121.3° |
| N18 | C19 | O20 | 115.5° | 121.3° |
| C19 | N18 | H8 | 119.6° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C3 | C5 | C1 | 178.8° | 179.7° |
| O6 | C3 | C5 | C7 | 178.6° | 180.0° |
| O6 | C3 | C1 | N16 | 1.2° | 0.0° |
| O6 | C3 | C1 | C2 | 179.7° | 180.0° |
| O6 | C3 | C5 | H1 | 1.4° | 0.0° |
| C3 | C5 | C7 | H1 | 180.0° | 179.9° |
| C5 | C3 | C1 | N16 | 179.9° | 179.7° |
| C5 | C3 | C1 | C2 | 1.0° | 0.3° |
| C3 | C5 | C7 | C13 | 178.5° | 179.9° |
| C3 | C5 | C7 | C4 | 1.5° | 0.1° |
| C5 | C3 | O6 | H5 | 180.0° | 89.9° |
| C1 | C3 | C5 | C7 | 0.2° | 0.4° |
| C3 | C1 | N16 | C2 | 179.1° | 180.0° |
| C3 | C1 | N16 | C17 | 177.5° | 180.0° |
| C3 | C1 | C2 | C4 | 0.8° | 0.0° |
| C3 | C1 | C2 | C19 | 178.8° | 180.0° |
| C1 | C3 | C5 | H1 | 179.8° | 179.7° |
| C1 | C3 | O6 | H5 | 1.2° | 89.7° |
| C5 | C7 | C13 | C12 | 61.0° | 130.0° |
| C5 | C7 | C13 | C9 | 115.3° | 50.0° |
| C5 | C7 | C13 | C4 | 176.7° | 180.0° |
| C5 | C7 | C4 | C2 | 1.8° | 0.2° |
| C5 | C7 | C4 | CL8 | 179.7° | 180.0° |
| F14 | C11 | C15 | C10 | 178.8° | 180.0° |
| F14 | C11 | C15 | C12 | 179.0° | 179.5° |
| F14 | C11 | C10 | C9 | 178.9° | 180.0° |
| F14 | C11 | C10 | H2 | 1.1° | 0.3° |
| F14 | C11 | C15 | H3 | 1.0° | 0.0° |
| C11 | C15 | C12 | H3 | 180.0° | 179.5° |
| C11 | C15 | C12 | C13 | 0.9° | 0.8° |
| C15 | C11 | C10 | C9 | 0.1° | 0.0° |
| C15 | C11 | C10 | H2 | 179.9° | 179.7° |
| C11 | C15 | C12 | H7 | 179.1° | 180.0° |
| C12 | C15 | C11 | C10 | 0.2° | 0.5° |
| C15 | C12 | C13 | H7 | 180.0° | 179.2° |
| C15 | C12 | C13 | C9 | 2.0° | 0.6° |
| C15 | C12 | C13 | C7 | 178.3° | 179.5° |
| C11 | C10 | C9 | H2 | 180.0° | 179.8° |
| C11 | C10 | C9 | C13 | 1.1° | 0.3° |
| C10 | C11 | C15 | H3 | 179.8° | 180.0° |
| C11 | C10 | C9 | H6 | 179.0° | 179.8° |
| C1 | N16 | C17 | N18 | 0.8° | 0.1° |
| N16 | C1 | C2 | C4 | 179.9° | 180.0° |
| N16 | C1 | C2 | C19 | 0.3° | 0.0° |
| C1 | N16 | C17 | H4 | 179.2° | 180.0° |
| C17 | N16 | C1 | C2 | 1.6° | 0.0° |
| N16 | C17 | N18 | H4 | 180.0° | 180.0° |
| N16 | C17 | N18 | C19 | 1.2° | 0.1° |
| N16 | C17 | N18 | H8 | 178.8° | 180.0° |
| C12 | C13 | C9 | C10 | 2.1° | 0.0° |
| C12 | C13 | C9 | C7 | 176.4° | 180.0° |
| C12 | C13 | C7 | C4 | 122.3° | 50.0° |
| C13 | C12 | C15 | H3 | 179.1° | 179.7° |
| C12 | C13 | C9 | H6 | 177.9° | 180.0° |
| C10 | C9 | C13 | H6 | 180.0° | 180.0° |
| C10 | C9 | C13 | C7 | 178.5° | 180.0° |
| C9 | C13 | C7 | C4 | 61.4° | 130.0° |
| C13 | C9 | C10 | H2 | 178.9° | 180.0° |
| C9 | C13 | C12 | H7 | 178.0° | 179.7° |
| C1 | C2 | C4 | C7 | 0.6° | 0.2° |
| C1 | C2 | C4 | C19 | 179.6° | 180.0° |
| C1 | C2 | C4 | CL8 | 178.5° | 180.0° |
| C1 | C2 | C19 | N18 | 1.7° | 0.0° |
| C1 | C2 | C19 | O20 | 178.3° | 180.0° |
| C13 | C7 | C4 | C2 | 178.4° | 179.8° |
| C13 | C7 | C4 | CL8 | 3.7° | 0.1° |
| C13 | C7 | C5 | H1 | 1.5° | 0.0° |
| C7 | C13 | C9 | H6 | 1.5° | 0.0° |
| C7 | C13 | C12 | H7 | 1.7° | 0.3° |
| C7 | C4 | C2 | CL8 | 177.9° | 179.7° |
| C7 | C4 | C2 | C19 | 179.9° | 179.7° |
| C4 | C7 | C5 | H1 | 178.5° | 180.0° |
| C17 | N18 | C19 | C2 | 2.5° | 0.1° |
| C17 | N18 | C19 | H8 | 180.0° | 179.9° |
| C17 | N18 | C19 | O20 | 179.5° | 180.0° |
| C4 | C2 | C19 | N18 | 177.9° | 179.9° |
| C4 | C2 | C19 | O20 | 1.3° | 0.0° |
| C19 | C2 | C4 | CL8 | 1.9° | 0.0° |
| C2 | C19 | N18 | O20 | 177.0° | 179.9° |
| C2 | C19 | N18 | H8 | 177.6° | 180.0° |
| C19 | N18 | C17 | H4 | 178.8° | 179.9° |
| O20 | C19 | N18 | H8 | 0.6° | 0.1° |
| H2 | C10 | C9 | H6 | 1.1° | 0.0° |
| H3 | C15 | C12 | H7 | 0.9° | 0.5° |
| H4 | C17 | N18 | H8 | 1.2° | 0.0° |
