BYE
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 |
| F6 | C21 | sing | 1.40Å | 1.36Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| F7 | C21 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | F5 | sing | 1.40Å | 1.36Å | |
| C21 | 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 |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C7 | N8 | sing | 1.40Å | 1.35Å | |
| C18 | C14 | sing | 1.51Å | 1.52Å | |
| N13 | C14 | sing | 1.35Å | 1.36Å | |
| N13 | C11 | sing | 1.37Å | 1.36Å | |
| C14 | N15 | doub | 1.30Å | 1.36Å | |
| N8 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.25Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 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 | 119.6° | 120.1° |
| C4 | C3 | C2 | 120.3° | 120.1° |
| C4 | C3 | H1 | 119.9° | 119.9° |
| C3 | C4 | H2 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H2 | 120.2° | 119.9° |
| C4 | C5 | H3 | 119.9° | 119.9° |
| F6 | C21 | F7 | 109.3° | 109.5° |
| F6 | C21 | F5 | 109.4° | 109.5° |
| F6 | C21 | C19 | 110.0° | 109.5° |
| C3 | C2 | CL1 | 118.9° | 120.1° |
| C3 | C2 | C7 | 120.1° | 119.9° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| F7 | C21 | F5 | 109.6° | 109.5° |
| F7 | C21 | C19 | 109.1° | 109.5° |
| C5 | C6 | C7 | 120.3° | 119.9° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| F5 | C21 | C19 | 109.5° | 109.5° |
| C21 | C19 | C18 | 109.6° | 109.4° |
| C21 | C19 | C20 | 109.4° | 109.5° |
| C21 | C19 | H9 | 109.2° | 109.5° |
| CL1 | C2 | C7 | 121.1° | 120.0° |
| C2 | C7 | C6 | 119.7° | 119.9° |
| C2 | C7 | N8 | 121.8° | 120.1° |
| C6 | C7 | N8 | 118.5° | 120.1° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C18 | C19 | C20 | 110.0° | 109.5° |
| C19 | C18 | C14 | 109.1° | 109.4° |
| C19 | C18 | H7 | 109.6° | 109.5° |
| C19 | C18 | H8 | 109.6° | 109.5° |
| C18 | C19 | H9 | 109.3° | 109.5° |
| C20 | C19 | H9 | 109.3° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.4° |
| C19 | C20 | H11 | 109.5° | 109.5° |
| C19 | C20 | H12 | 109.4° | 109.5° |
| C7 | N8 | C11 | 125.4° | 125.9° |
| C7 | N8 | N9 | 124.6° | 125.8° |
| C18 | C14 | N13 | 119.7° | 118.4° |
| C18 | C14 | N15 | 119.6° | 118.5° |
| C14 | C18 | H7 | 109.5° | 109.5° |
| C14 | C18 | H8 | 109.6° | 109.5° |
| C14 | N13 | C11 | 120.7° | 120.8° |
| N13 | C14 | N15 | 120.7° | 123.1° |
| C14 | N13 | H6 | 119.7° | 119.6° |
| N13 | C11 | N8 | 133.2° | 134.6° |
| N13 | C11 | C12 | 119.5° | 118.5° |
| C11 | N13 | H6 | 119.7° | 119.7° |
| C14 | N15 | C16 | 120.3° | 121.4° |
| C11 | N8 | N9 | 109.7° | 108.3° |
| N8 | C11 | C12 | 107.3° | 106.9° |
| N8 | N9 | C10 | 111.6° | 109.4° |
| C11 | C12 | C10 | 105.2° | 107.3° |
| C11 | C12 | C16 | 120.0° | 118.0° |
| N9 | C10 | C12 | 106.1° | 108.2° |
| N9 | C10 | H5 | 127.0° | 125.9° |
| N15 | C16 | C12 | 118.9° | 118.2° |
| N15 | C16 | O17 | 120.1° | 120.9° |
| C10 | C12 | C16 | 134.8° | 134.7° |
| C12 | C10 | H5 | 126.9° | 125.9° |
| C12 | C16 | O17 | 121.1° | 120.9° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| 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° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | CL1 | 178.3° | 180.0° |
| C4 | C3 | C2 | C7 | 0.3° | 0.2° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| F6 | C21 | F7 | F5 | 119.8° | 120.0° |
| F6 | C21 | F7 | C19 | 120.3° | 120.0° |
| F6 | C21 | F5 | C19 | 120.6° | 120.0° |
| F6 | C21 | C19 | C18 | 60.5° | 60.0° |
| F6 | C21 | C19 | C20 | 178.8° | 60.0° |
| F6 | C21 | C19 | H9 | 59.2° | 180.0° |
| C3 | C2 | CL1 | C7 | 178.6° | 179.8° |
| C3 | C2 | C7 | C6 | 0.2° | 0.5° |
| C3 | C2 | C7 | N8 | 179.2° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| F7 | C21 | F5 | C19 | 119.6° | 120.0° |
| F7 | C21 | C19 | C18 | 179.7° | 60.0° |
| F7 | C21 | C19 | C20 | 59.0° | 180.0° |
| F7 | C21 | C19 | H9 | 60.6° | 60.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C5 | C6 | C7 | H4 | 180.0° | 179.8° |
| C5 | C6 | C7 | N8 | 179.4° | 179.7° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| F5 | C21 | C19 | C18 | 59.7° | 180.0° |
| F5 | C21 | C19 | C20 | 61.0° | 60.0° |
| F5 | C21 | C19 | H9 | 179.4° | 60.0° |
| C21 | C19 | C18 | C20 | 120.3° | 120.0° |
| C21 | C19 | C18 | H9 | 119.7° | 120.0° |
| C21 | C19 | C20 | H9 | 119.6° | 120.0° |
| C21 | C19 | C18 | C14 | 169.7° | 175.0° |
| C21 | C19 | C18 | H7 | 70.4° | 55.0° |
| C21 | C19 | C18 | H8 | 49.7° | 65.0° |
| C21 | C19 | C20 | H10 | 180.0° | 60.0° |
| C21 | C19 | C20 | H11 | 60.0° | 60.0° |
| C21 | C19 | C20 | H12 | 60.0° | 180.0° |
| CL1 | C2 | C7 | C6 | 178.4° | 179.7° |
| CL1 | C2 | C7 | N8 | 2.2° | 0.1° |
| CL1 | C2 | C3 | H1 | 1.7° | 0.0° |
| C2 | C7 | C6 | N8 | 179.5° | 179.8° |
| C2 | C7 | N8 | C11 | 59.4° | 132.4° |
| C2 | C7 | N8 | N9 | 126.1° | 48.0° |
| C7 | C2 | C3 | H1 | 179.7° | 179.8° |
| C2 | C7 | C6 | H4 | 180.0° | 179.7° |
| C6 | C7 | N8 | C11 | 120.1° | 47.8° |
| C6 | C7 | N8 | N9 | 54.4° | 131.9° |
| C7 | C6 | C5 | H3 | 179.9° | 179.8° |
| C18 | C19 | C20 | H9 | 120.0° | 120.0° |
| C19 | C18 | C14 | H7 | 119.9° | 120.0° |
| C19 | C18 | C14 | H8 | 119.9° | 120.0° |
| C19 | C18 | C14 | N13 | 78.6° | 180.0° |
| C19 | C18 | C14 | N15 | 98.8° | 0.1° |
| C19 | C18 | H7 | H8 | 120.2° | 120.0° |
| C18 | C19 | C20 | H10 | 59.5° | 180.0° |
| C18 | C19 | C20 | H11 | 179.6° | 60.0° |
| C18 | C19 | C20 | H12 | 60.4° | 60.0° |
| C20 | C19 | C18 | C14 | 70.0° | 65.0° |
| C20 | C19 | C18 | H7 | 49.9° | 175.0° |
| C20 | C19 | C18 | H8 | 170.0° | 55.0° |
| C19 | C20 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H12 | 120.0° | 120.0° |
| C19 | C20 | H11 | H12 | 120.0° | 120.0° |
| C7 | N8 | C11 | N13 | 4.2° | 0.1° |
| C7 | N8 | C11 | N9 | 175.2° | 179.7° |
| C7 | N8 | C11 | C12 | 174.4° | 179.9° |
| C7 | N8 | N9 | C10 | 174.6° | 180.0° |
| N8 | C7 | C6 | H4 | 0.6° | 0.1° |
| C18 | C14 | N13 | N15 | 177.4° | 179.9° |
| C18 | C14 | N13 | C11 | 177.1° | 179.9° |
| C18 | C14 | N15 | C16 | 177.1° | 179.8° |
| C18 | C14 | N13 | H6 | 2.9° | 0.1° |
| C14 | C18 | H7 | H8 | 120.2° | 120.0° |
| C14 | C18 | C19 | H9 | 50.0° | 55.0° |
| C14 | N13 | C11 | H6 | 180.0° | 180.0° |
| C14 | N13 | C11 | N8 | 178.1° | 179.9° |
| C14 | N13 | C11 | C12 | 0.3° | 0.2° |
| N13 | C14 | N15 | C16 | 0.3° | 0.3° |
| N13 | C14 | C18 | H7 | 161.4° | 60.0° |
| N13 | C14 | C18 | H8 | 41.3° | 60.0° |
| C11 | N13 | C14 | N15 | 0.3° | 0.0° |
| N13 | C11 | N8 | C12 | 178.6° | 179.8° |
| N13 | C11 | N8 | N9 | 179.4° | 179.8° |
| N13 | C11 | C12 | C10 | 179.5° | 179.8° |
| N13 | C11 | C12 | C16 | 0.4° | 0.2° |
| C14 | N15 | C16 | C12 | 0.3° | 0.3° |
| C14 | N15 | C16 | O17 | 178.5° | 179.8° |
| N15 | C14 | N13 | H6 | 179.7° | 180.0° |
| N15 | C14 | C18 | H7 | 21.1° | 119.9° |
| N15 | C14 | C18 | H8 | 141.2° | 120.1° |
| C11 | N8 | N9 | C10 | 0.6° | 0.3° |
| N8 | C11 | C12 | C10 | 0.7° | 0.4° |
| N8 | C11 | C12 | C16 | 178.4° | 180.0° |
| N8 | C11 | N13 | H6 | 1.9° | 0.1° |
| N9 | N8 | C11 | C12 | 0.9° | 0.4° |
| N8 | N9 | C10 | C12 | 0.2° | 0.0° |
| N8 | N9 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C10 | N9 | 0.4° | 0.2° |
| C11 | C12 | C16 | N15 | 0.4° | 0.1° |
| C11 | C12 | C10 | C16 | 179.0° | 179.5° |
| C11 | C12 | C16 | O17 | 178.5° | 180.0° |
| C11 | C12 | C10 | H5 | 179.6° | 179.7° |
| C12 | C11 | N13 | H6 | 179.6° | 179.8° |
| N9 | C10 | C12 | H5 | 180.0° | 180.0° |
| N9 | C10 | C12 | C16 | 178.6° | 179.7° |
| N15 | C16 | C12 | C10 | 179.2° | 179.4° |
| N15 | C16 | C12 | O17 | 178.8° | 179.9° |
| C10 | C12 | C16 | O17 | 0.4° | 0.5° |
| C16 | C12 | C10 | H5 | 1.4° | 0.3° |
| H1 | C3 | C4 | H2 | 0.1° | 0.0° |
| H2 | C4 | C5 | H3 | 0.0° | 0.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H7 | C18 | C19 | H9 | 169.9° | 65.0° |
| H8 | C18 | C19 | H9 | 70.0° | 175.0° |
| H9 | C19 | C20 | H10 | 60.5° | 60.0° |
| H9 | C19 | C20 | H11 | 59.6° | 180.0° |
| H9 | C19 | C20 | H12 | 179.6° | 60.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
