PDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C2 | CL1 | sing | 1.74Å | 1.72Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.35Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C18 | C14 | sing | 1.51Å | 1.52Å | |
| F7 | C21 | sing | 1.40Å | 1.36Å | |
| N13 | C14 | sing | 1.34Å | 1.36Å | |
| N13 | C11 | sing | 1.37Å | 1.36Å | |
| C21 | F6 | sing | 1.40Å | 1.36Å | |
| C21 | F5 | sing | 1.40Å | 1.36Å | |
| N8 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.25Å | Aromatic |
| C14 | N15 | doub | 1.30Å | 1.36Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| N9 | C10 | doub | 1.30Å | 1.35Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.38Å | |
| C12 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.47Å | 1.39Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C3 | C4 | H2 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H2 | 120.0° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C3 | C2 | CL1 | 119.6° | 120.0° |
| C3 | C2 | C7 | 120.1° | 120.0° |
| C2 | C3 | H1 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| C20 | C19 | C18 | 109.7° | 109.5° |
| C20 | C19 | C21 | 110.2° | 109.5° |
| C20 | C19 | H9 | 108.7° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.4° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| CL1 | C2 | C7 | 120.3° | 120.0° |
| C2 | C7 | C6 | 119.8° | 119.8° |
| C2 | C7 | N8 | 120.6° | 120.1° |
| C6 | C7 | N8 | 119.6° | 120.1° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C7 | N8 | C11 | 125.4° | 125.8° |
| C7 | N8 | N9 | 124.6° | 125.9° |
| C18 | C19 | C21 | 110.9° | 109.5° |
| C19 | C18 | C14 | 108.7° | 109.5° |
| C19 | C18 | H7 | 109.6° | 109.5° |
| C19 | C18 | H8 | 109.6° | 109.5° |
| C18 | C19 | H9 | 108.6° | 109.4° |
| C19 | C21 | F7 | 109.0° | 109.5° |
| C19 | C21 | F6 | 109.8° | 109.5° |
| C19 | C21 | F5 | 110.4° | 109.5° |
| C21 | C19 | H9 | 108.6° | 109.4° |
| C18 | C14 | N13 | 120.1° | 118.5° |
| C18 | C14 | N15 | 119.2° | 118.5° |
| C14 | C18 | H7 | 109.7° | 109.5° |
| C14 | C18 | H8 | 109.7° | 109.5° |
| F7 | C21 | F6 | 110.0° | 109.5° |
| F7 | C21 | F5 | 109.1° | 109.4° |
| C14 | N13 | C11 | 120.8° | 120.8° |
| N13 | C14 | N15 | 120.6° | 123.1° |
| C14 | N13 | H6 | 119.6° | 119.6° |
| N13 | C11 | N8 | 133.5° | 134.6° |
| N13 | C11 | C12 | 119.5° | 118.5° |
| C11 | N13 | H6 | 119.6° | 119.6° |
| F6 | C21 | F5 | 108.5° | 109.5° |
| C11 | N8 | N9 | 110.0° | 108.3° |
| N8 | C11 | C12 | 107.1° | 106.8° |
| N8 | N9 | C10 | 111.4° | 109.4° |
| C14 | N15 | C16 | 120.1° | 121.4° |
| C11 | C12 | C10 | 105.3° | 107.3° |
| C11 | C12 | C16 | 119.8° | 118.0° |
| N9 | C10 | C12 | 106.3° | 108.3° |
| N9 | C10 | H5 | 126.9° | 125.9° |
| N15 | C16 | C12 | 119.2° | 118.2° |
| N15 | C16 | O17 | 119.9° | 120.9° |
| C10 | C12 | C16 | 135.0° | 134.8° |
| C12 | C10 | H5 | 126.8° | 125.8° |
| C12 | C16 | O17 | 120.9° | 120.9° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | CL1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C7 | 0.0° | 0.3° |
| C3 | C4 | C5 | H3 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.4° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C3 | C2 | CL1 | C7 | 179.9° | 179.6° |
| C3 | C2 | C7 | C6 | 0.3° | 0.6° |
| C3 | C2 | C7 | N8 | 177.6° | 179.7° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 0.6° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | N8 | 177.6° | 179.7° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C20 | C19 | C18 | C21 | 122.0° | 120.0° |
| C20 | C19 | C18 | H9 | 118.7° | 120.0° |
| C20 | C19 | C21 | H9 | 119.0° | 120.0° |
| C20 | C19 | C18 | C14 | 158.0° | 65.0° |
| C20 | C19 | C21 | F7 | 76.8° | 180.0° |
| C20 | C19 | C21 | F6 | 43.7° | 60.0° |
| C20 | C19 | C21 | F5 | 163.4° | 60.1° |
| C20 | C19 | C18 | H7 | 82.1° | 55.0° |
| C20 | C19 | C18 | H8 | 38.1° | 175.0° |
| C19 | C20 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H12 | 120.0° | 120.0° |
| C19 | C20 | H11 | H12 | 120.0° | 120.0° |
| CL1 | C2 | C7 | C6 | 179.7° | 179.7° |
| CL1 | C2 | C7 | N8 | 2.5° | 0.1° |
| CL1 | C2 | C3 | H1 | 0.1° | 0.1° |
| C2 | C7 | C6 | N8 | 177.9° | 179.6° |
| C2 | C7 | N8 | C11 | 65.8° | 132.4° |
| C2 | C7 | N8 | N9 | 115.0° | 47.8° |
| C7 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C7 | C6 | H4 | 179.7° | 179.7° |
| C6 | C7 | N8 | C11 | 116.3° | 48.0° |
| C6 | C7 | N8 | N9 | 62.9° | 131.8° |
| C7 | C6 | C5 | H3 | 179.9° | 179.8° |
| C7 | N8 | C11 | N13 | 1.3° | 0.1° |
| C7 | N8 | C11 | N9 | 179.3° | 179.8° |
| C7 | N8 | C11 | C12 | 179.0° | 179.8° |
| C7 | N8 | N9 | C10 | 179.1° | 180.0° |
| N8 | C7 | C6 | H4 | 2.4° | 0.1° |
| C18 | C19 | C21 | H9 | 119.3° | 120.0° |
| C19 | C18 | C14 | H7 | 119.9° | 120.0° |
| C19 | C18 | C14 | H8 | 119.9° | 120.1° |
| C18 | C19 | C21 | F7 | 161.5° | 59.9° |
| C19 | C18 | C14 | N13 | 62.7° | 180.0° |
| C18 | C19 | C21 | F6 | 78.0° | 180.0° |
| C18 | C19 | C21 | F5 | 41.6° | 60.0° |
| C19 | C18 | C14 | N15 | 115.5° | 0.0° |
| C19 | C18 | H7 | H8 | 120.3° | 120.0° |
| C18 | C19 | C20 | H10 | 180.0° | 60.0° |
| C18 | C19 | C20 | H11 | 60.0° | 60.0° |
| C18 | C19 | C20 | H12 | 60.0° | 180.0° |
| C21 | C19 | C18 | C14 | 80.0° | 175.0° |
| C19 | C21 | F7 | F6 | 120.3° | 120.0° |
| C19 | C21 | F7 | F5 | 120.7° | 120.0° |
| C19 | C21 | F6 | F5 | 120.8° | 120.0° |
| C21 | C19 | C18 | H7 | 39.9° | 65.0° |
| C21 | C19 | C18 | H8 | 160.1° | 54.9° |
| C21 | C19 | C20 | H10 | 57.6° | 180.0° |
| C21 | C19 | C20 | H11 | 177.6° | 60.0° |
| C21 | C19 | C20 | H12 | 62.4° | 60.0° |
| C18 | C14 | N13 | N15 | 178.2° | 179.9° |
| C18 | C14 | N13 | C11 | 178.3° | 180.0° |
| C18 | C14 | N15 | C16 | 178.1° | 179.8° |
| C18 | C14 | N13 | H6 | 1.6° | 0.0° |
| C14 | C18 | H7 | H8 | 120.4° | 120.0° |
| C14 | C18 | C19 | H9 | 39.3° | 55.0° |
| F7 | C21 | F6 | F5 | 119.3° | 119.9° |
| F7 | C21 | C19 | H9 | 42.2° | 60.0° |
| C14 | N13 | C11 | H6 | 180.0° | 180.0° |
| C14 | N13 | C11 | N8 | 179.5° | 180.0° |
| C14 | N13 | C11 | C12 | 0.2° | 0.2° |
| N13 | C14 | N15 | C16 | 0.1° | 0.3° |
| N13 | C14 | C18 | H7 | 177.4° | 60.0° |
| N13 | C14 | C18 | H8 | 57.2° | 60.0° |
| N13 | C11 | N8 | C12 | 179.7° | 179.9° |
| N13 | C11 | N8 | N9 | 179.4° | 179.8° |
| C11 | N13 | C14 | N15 | 0.1° | 0.0° |
| N13 | C11 | C12 | C10 | 179.5° | 179.7° |
| N13 | C11 | C12 | C16 | 0.1° | 0.1° |
| F6 | C21 | C19 | H9 | 162.7° | 60.0° |
| F5 | C21 | C19 | H9 | 77.7° | 180.0° |
| C11 | N8 | N9 | C10 | 0.2° | 0.2° |
| N8 | C11 | C12 | C10 | 0.2° | 0.4° |
| N8 | C11 | C12 | C16 | 179.8° | 180.0° |
| N8 | C11 | N13 | H6 | 0.5° | 0.0° |
| N9 | N8 | C11 | C12 | 0.2° | 0.4° |
| N8 | N9 | C10 | C12 | 0.0° | 0.1° |
| N8 | N9 | C10 | H5 | 179.9° | 180.0° |
| C14 | N15 | C16 | C12 | 0.4° | 0.3° |
| C14 | N15 | C16 | O17 | 178.6° | 179.8° |
| N15 | C14 | N13 | H6 | 179.8° | 179.9° |
| N15 | C14 | C18 | H7 | 4.3° | 120.0° |
| N15 | C14 | C18 | H8 | 124.6° | 120.1° |
| C11 | C12 | C10 | N9 | 0.1° | 0.3° |
| C11 | C12 | C16 | N15 | 0.4° | 0.1° |
| C11 | C12 | C10 | C16 | 179.5° | 179.5° |
| C11 | C12 | C16 | O17 | 178.6° | 180.0° |
| C11 | C12 | C10 | H5 | 179.9° | 179.7° |
| C12 | C11 | N13 | H6 | 179.8° | 179.9° |
| N9 | C10 | C12 | H5 | 180.0° | 180.0° |
| N9 | C10 | C12 | C16 | 179.6° | 179.8° |
| N15 | C16 | C12 | C10 | 179.1° | 179.3° |
| N15 | C16 | C12 | O17 | 179.0° | 179.9° |
| C10 | C12 | C16 | O17 | 1.9° | 0.6° |
| C16 | C12 | C10 | H5 | 0.4° | 0.3° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.2° |
| H3 | C5 | C6 | H4 | 0.1° | 0.1° |
| H7 | C18 | C19 | H9 | 159.2° | 175.0° |
| H8 | C18 | C19 | H9 | 80.6° | 65.0° |
| H9 | C19 | C20 | H10 | 61.3° | 60.0° |
| H9 | C19 | C20 | H11 | 58.7° | 180.0° |
| H9 | C19 | C20 | H12 | 178.7° | 60.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
