S84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F20 | C17 | sing | 1.40Å | 1.33Å | |
| C17 | F18 | sing | 1.40Å | 1.32Å | |
| C17 | F19 | sing | 1.40Å | 1.32Å | |
| C17 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N22 | sing | 1.40Å | 1.40Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.47Å | 1.45Å | |
| N22 | C23 | sing | 1.46Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | N25 | sing | 1.47Å | 1.48Å | |
| N25 | C26 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N25 | H25 | sing | 1.01Å | 1.00Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F20 | C17 | F18 | 109.0° | 109.5° |
| F20 | C17 | F19 | 108.8° | 109.5° |
| F20 | C17 | C13 | 109.5° | 109.5° |
| F18 | C17 | F19 | 110.0° | 109.5° |
| F18 | C17 | C13 | 110.1° | 109.4° |
| F19 | C17 | C13 | 109.4° | 109.5° |
| C17 | C13 | C14 | 122.4° | 119.9° |
| C17 | C13 | C12 | 118.1° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C14 | C15 | N22 | 121.1° | 120.1° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| N22 | C15 | C16 | 119.2° | 120.1° |
| C15 | N22 | C21 | 120.9° | 120.0° |
| C15 | N22 | C23 | 119.7° | 120.0° |
| C15 | C16 | C11 | 119.8° | 119.9° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C21 | N22 | C23 | 119.4° | 120.0° |
| N22 | C21 | H211 | 109.5° | 109.5° |
| N22 | C21 | H212 | 109.5° | 109.4° |
| N22 | C21 | H213 | 109.5° | 109.5° |
| N22 | C23 | C24 | 106.1° | 109.5° |
| N22 | C23 | H231 | 110.3° | 109.5° |
| N22 | C23 | H232 | 110.3° | 109.5° |
| C23 | C24 | N25 | 110.2° | 109.5° |
| C24 | C23 | H231 | 110.3° | 109.5° |
| C24 | C23 | H232 | 110.3° | 109.5° |
| C23 | C24 | H241 | 109.3° | 109.4° |
| C23 | C24 | H242 | 109.3° | 109.5° |
| C24 | N25 | C26 | 111.1° | 111.0° |
| N25 | C24 | H241 | 109.3° | 109.5° |
| N25 | C24 | H242 | 109.3° | 109.5° |
| C24 | N25 | H25 | 109.1° | 111.0° |
| C26 | N25 | H25 | 109.0° | 111.0° |
| N25 | C26 | H261 | 109.5° | 109.5° |
| N25 | C26 | H262 | 109.4° | 109.5° |
| N25 | C26 | H263 | 109.4° | 109.5° |
| C12 | C11 | C16 | 120.7° | 120.1° |
| C12 | C11 | C09 | 118.8° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C16 | C11 | C09 | 120.5° | 120.0° |
| C11 | C16 | H16 | 120.1° | 120.0° |
| C11 | C09 | C08 | 109.6° | 109.4° |
| C11 | C09 | H091 | 109.4° | 109.5° |
| C11 | C09 | H092 | 109.4° | 109.5° |
| C09 | C08 | C06 | 104.7° | 109.5° |
| C08 | C09 | H091 | 109.4° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.4° |
| C09 | C08 | H081 | 110.7° | 109.5° |
| C09 | C08 | H082 | 110.7° | 109.4° |
| C08 | C06 | N01 | 119.9° | 119.5° |
| C08 | C06 | C05 | 119.6° | 119.6° |
| C06 | C08 | H081 | 110.7° | 109.5° |
| C06 | C08 | H082 | 110.7° | 109.5° |
| N01 | C06 | C05 | 120.4° | 120.9° |
| C06 | N01 | C02 | 121.0° | 121.6° |
| C06 | C05 | C04 | 119.8° | 119.4° |
| C06 | C05 | H05 | 120.1° | 120.4° |
| N01 | C02 | N02 | 118.8° | 119.7° |
| N01 | C02 | C03 | 120.5° | 120.6° |
| N02 | C02 | C03 | 120.7° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.4° | 120.0° |
| C02 | C03 | C04 | 119.3° | 119.1° |
| C02 | C03 | H03 | 120.4° | 120.5° |
| C03 | C04 | C07 | 121.2° | 120.8° |
| C03 | C04 | C05 | 119.0° | 118.5° |
| C04 | C03 | H03 | 120.4° | 120.4° |
| C07 | C04 | C05 | 119.9° | 120.8° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.5° | 109.4° |
| C04 | C07 | H073 | 109.4° | 109.5° |
| C04 | C05 | H05 | 120.1° | 120.3° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.4° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.6° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F20 | C17 | F18 | F19 | 119.2° | 120.0° |
| F20 | C17 | F18 | C13 | 120.2° | 120.0° |
| F20 | C17 | F19 | C13 | 119.5° | 120.1° |
| F20 | C17 | C13 | C14 | 164.5° | 0.1° |
| F20 | C17 | C13 | C12 | 15.4° | 179.7° |
| F18 | C17 | F19 | C13 | 121.1° | 120.0° |
| F18 | C17 | C13 | C14 | 75.7° | 120.0° |
| F18 | C17 | C13 | C12 | 104.5° | 59.8° |
| F19 | C17 | C13 | C14 | 45.4° | 120.0° |
| F19 | C17 | C13 | C12 | 134.5° | 60.2° |
| C17 | C13 | C14 | C12 | 179.8° | 179.8° |
| C17 | C13 | C14 | C15 | 179.8° | 180.0° |
| C17 | C13 | C12 | C11 | 179.9° | 180.0° |
| C17 | C13 | C14 | H14 | 0.2° | 0.0° |
| C17 | C13 | C12 | H12 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N22 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C13 | C12 | C11 | C09 | 179.7° | 179.9° |
| C12 | C13 | C14 | H14 | 179.7° | 179.8° |
| C14 | C15 | N22 | C16 | 179.1° | 180.0° |
| C14 | C15 | N22 | C21 | 96.0° | 180.0° |
| C14 | C15 | N22 | C23 | 83.6° | 0.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.3° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | N22 | C21 | C23 | 179.6° | 180.0° |
| C15 | N22 | C23 | C24 | 110.5° | 90.0° |
| N22 | C15 | C16 | C11 | 179.7° | 179.7° |
| N22 | C15 | C14 | H14 | 0.4° | 0.0° |
| N22 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | N22 | C21 | H211 | 180.0° | 90.0° |
| C15 | N22 | C21 | H212 | 60.0° | 150.0° |
| C15 | N22 | C21 | H213 | 60.0° | 30.0° |
| C15 | N22 | C23 | H231 | 130.0° | 150.0° |
| C15 | N22 | C23 | H232 | 9.0° | 30.0° |
| C16 | C15 | N22 | C21 | 84.9° | 0.0° |
| C16 | C15 | N22 | C23 | 95.5° | 180.0° |
| C15 | C16 | C11 | C12 | 0.3° | 0.3° |
| C15 | C16 | C11 | H16 | 180.0° | 179.7° |
| C15 | C16 | C11 | C09 | 179.9° | 179.6° |
| C16 | C15 | C14 | H14 | 179.5° | 179.9° |
| C21 | N22 | C23 | C24 | 69.9° | 90.0° |
| N22 | C21 | H211 | H212 | 120.0° | 120.0° |
| N22 | C21 | H211 | H213 | 120.0° | 120.1° |
| N22 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | N22 | C23 | H231 | 49.6° | 30.0° |
| C21 | N22 | C23 | H232 | 170.7° | 150.0° |
| N22 | C23 | C24 | H231 | 119.5° | 120.0° |
| N22 | C23 | C24 | H232 | 119.5° | 120.0° |
| N22 | C23 | C24 | N25 | 175.9° | 180.0° |
| C23 | N22 | C21 | H211 | 0.4° | 90.0° |
| C23 | N22 | C21 | H212 | 120.4° | 30.0° |
| C23 | N22 | C21 | H213 | 119.6° | 150.0° |
| N22 | C23 | H231 | H232 | 121.5° | 120.0° |
| N22 | C23 | C24 | H241 | 55.8° | 60.0° |
| N22 | C23 | C24 | H242 | 64.0° | 60.0° |
| C23 | C24 | N25 | H241 | 120.1° | 120.0° |
| C23 | C24 | N25 | H242 | 120.1° | 120.1° |
| C23 | C24 | N25 | C26 | 53.8° | 180.0° |
| C24 | C23 | H231 | H232 | 121.6° | 120.0° |
| C23 | C24 | H241 | H242 | 119.6° | 120.0° |
| C23 | C24 | N25 | H25 | 66.4° | 56.1° |
| C24 | N25 | C26 | H25 | 120.3° | 123.9° |
| N25 | C24 | C23 | H231 | 64.7° | 60.0° |
| N25 | C24 | C23 | H232 | 56.4° | 60.0° |
| N25 | C24 | H241 | H242 | 119.7° | 120.0° |
| C24 | N25 | C26 | H261 | 180.0° | 60.1° |
| C24 | N25 | C26 | H262 | 60.0° | 60.0° |
| C24 | N25 | C26 | H263 | 60.0° | 180.0° |
| C26 | N25 | C24 | H241 | 173.9° | 60.1° |
| C26 | N25 | C24 | H242 | 66.3° | 59.9° |
| N25 | C26 | H261 | H262 | 120.0° | 120.1° |
| N25 | C26 | H261 | H263 | 120.0° | 120.0° |
| N25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C12 | C11 | C16 | C09 | 179.6° | 179.9° |
| C12 | C11 | C09 | C08 | 83.7° | 90.0° |
| C12 | C11 | C16 | H16 | 179.7° | 180.0° |
| C12 | C11 | C09 | H091 | 36.3° | 150.0° |
| C12 | C11 | C09 | H092 | 156.2° | 29.9° |
| C16 | C11 | C09 | C08 | 95.9° | 90.0° |
| C16 | C11 | C12 | H12 | 179.9° | 180.0° |
| C16 | C11 | C09 | H091 | 144.1° | 30.0° |
| C16 | C11 | C09 | H092 | 24.2° | 150.0° |
| C11 | C09 | C08 | H091 | 120.0° | 120.0° |
| C11 | C09 | C08 | H092 | 120.0° | 120.0° |
| C11 | C09 | C08 | C06 | 178.5° | 180.0° |
| C09 | C11 | C12 | H12 | 0.3° | 0.1° |
| C09 | C11 | C16 | H16 | 0.1° | 0.1° |
| C11 | C09 | H091 | H092 | 119.9° | 120.0° |
| C11 | C09 | C08 | H081 | 62.3° | 60.0° |
| C11 | C09 | C08 | H082 | 59.3° | 60.0° |
| C09 | C08 | C06 | H081 | 119.2° | 120.0° |
| C09 | C08 | C06 | H082 | 119.3° | 119.9° |
| C09 | C08 | C06 | N01 | 87.2° | 55.0° |
| C09 | C08 | C06 | C05 | 90.4° | 124.7° |
| C08 | C09 | H091 | H092 | 120.0° | 120.0° |
| C09 | C08 | H081 | H082 | 122.2° | 120.0° |
| C08 | C06 | N01 | C05 | 177.6° | 179.7° |
| C08 | C06 | N01 | C02 | 179.1° | 179.9° |
| C08 | C06 | C05 | C04 | 178.6° | 179.8° |
| C06 | C08 | C09 | H091 | 58.5° | 60.0° |
| C06 | C08 | C09 | H092 | 61.5° | 60.0° |
| C06 | C08 | H081 | H082 | 122.2° | 120.0° |
| C08 | C06 | C05 | H05 | 1.4° | 0.0° |
| C06 | N01 | C02 | N02 | 179.4° | 180.0° |
| C06 | N01 | C02 | C03 | 1.2° | 0.0° |
| N01 | C06 | C05 | C04 | 1.0° | 0.5° |
| N01 | C06 | C08 | H081 | 153.5° | 174.9° |
| N01 | C06 | C08 | H082 | 32.0° | 65.0° |
| N01 | C06 | C05 | H05 | 179.0° | 179.7° |
| C05 | C06 | N01 | C02 | 1.5° | 0.3° |
| C06 | C05 | C04 | C03 | 0.1° | 0.5° |
| C06 | C05 | C04 | C07 | 179.4° | 179.8° |
| C06 | C05 | C04 | H05 | 180.0° | 179.7° |
| C05 | C06 | C08 | H081 | 28.9° | 4.8° |
| C05 | C06 | C08 | H082 | 150.4° | 115.3° |
| N01 | C02 | N02 | C03 | 179.4° | 180.0° |
| N01 | C02 | C03 | C04 | 0.4° | 0.0° |
| N01 | C02 | N02 | H021 | 0.0° | 0.0° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 179.6° | 180.0° |
| N02 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 180.0° |
| N02 | C02 | C03 | H03 | 0.2° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.6° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.2° |
| C03 | C02 | N02 | H021 | 179.4° | 180.0° |
| C03 | C02 | N02 | H022 | 59.4° | 0.0° |
| C03 | C04 | C07 | C05 | 179.5° | 179.7° |
| C03 | C04 | C05 | H05 | 179.9° | 179.7° |
| C03 | C04 | C07 | H071 | 90.3° | 90.0° |
| C03 | C04 | C07 | H072 | 149.7° | 150.0° |
| C03 | C04 | C07 | H073 | 29.7° | 30.0° |
| C07 | C04 | C05 | H05 | 0.6° | 0.0° |
| C07 | C04 | C03 | H03 | 0.4° | 0.1° |
| C04 | C07 | H071 | H072 | 120.0° | 119.9° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| C05 | C04 | C03 | H03 | 179.9° | 179.8° |
| C05 | C04 | C07 | H071 | 90.3° | 89.7° |
| C05 | C04 | C07 | H072 | 29.8° | 30.3° |
| C05 | C04 | C07 | H073 | 149.8° | 150.3° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 175.2° | 180.0° |
| H231 | C23 | C24 | H242 | 55.5° | 60.0° |
| H232 | C23 | C24 | H241 | 63.7° | 60.1° |
| H232 | C23 | C24 | H242 | 176.5° | 180.0° |
| H241 | C24 | N25 | H25 | 53.7° | 176.1° |
| H242 | C24 | N25 | H25 | 173.5° | 64.0° |
| H25 | N25 | C26 | H261 | 59.8° | 176.0° |
| H25 | N25 | C26 | H262 | 179.8° | 63.9° |
| H25 | N25 | C26 | H263 | 60.2° | 56.1° |
| H261 | C26 | H262 | H263 | 120.0° | 119.9° |
| H091 | C09 | C08 | H081 | 177.7° | 180.0° |
| H091 | C09 | C08 | H082 | 60.8° | 60.0° |
| H092 | C09 | C08 | H081 | 57.7° | 59.9° |
| H092 | C09 | C08 | H082 | 179.3° | 180.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
