S85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F17 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | N18 | sing | 1.40Å | 1.44Å | |
| C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| N18 | C20 | sing | 1.47Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | N22 | sing | 1.47Å | 1.49Å | |
| N22 | C23 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.56Å | |
| C08 | C06 | sing | 1.51Å | 1.55Å | |
| C06 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N22 | H22 | sing | 1.01Å | 1.00Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | 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) |
| F17 | C13 | C14 | 121.3° | 120.0° |
| F17 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | C12 | 119.2° | 120.0° |
| C13 | C14 | C15 | 122.2° | 119.9° |
| C13 | C14 | H14 | 118.9° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.1° |
| C13 | C12 | H12 | 120.3° | 119.9° |
| C14 | C15 | N18 | 119.7° | 120.1° |
| C14 | C15 | C16 | 117.3° | 119.9° |
| C15 | C14 | H14 | 118.9° | 120.1° |
| N18 | C15 | C16 | 123.0° | 120.1° |
| C15 | N18 | C19 | 120.6° | 120.0° |
| C15 | N18 | C20 | 122.2° | 120.0° |
| C15 | C16 | C11 | 120.5° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C19 | N18 | C20 | 117.2° | 120.0° |
| N18 | C19 | H191 | 109.5° | 109.5° |
| N18 | C19 | H192 | 109.5° | 109.5° |
| N18 | C19 | H193 | 109.5° | 109.5° |
| N18 | C20 | C21 | 109.4° | 109.4° |
| N18 | C20 | H201 | 109.5° | 109.4° |
| N18 | C20 | H202 | 109.5° | 109.5° |
| C20 | C21 | N22 | 114.0° | 109.4° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C21 | C20 | H202 | 109.5° | 109.5° |
| C20 | C21 | H211 | 108.3° | 109.5° |
| C20 | C21 | H212 | 108.3° | 109.5° |
| C21 | N22 | C23 | 114.8° | 111.0° |
| N22 | C21 | H211 | 108.3° | 109.5° |
| N22 | C21 | H212 | 108.3° | 109.4° |
| C21 | N22 | H22 | 108.1° | 111.0° |
| C23 | N22 | H22 | 108.1° | 111.0° |
| N22 | C23 | H231 | 109.5° | 109.5° |
| N22 | C23 | H232 | 109.5° | 109.5° |
| N22 | C23 | H233 | 109.5° | 109.4° |
| C12 | C11 | C16 | 121.3° | 120.1° |
| C12 | C11 | C09 | 117.7° | 119.9° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C16 | C11 | C09 | 121.0° | 119.9° |
| C11 | C16 | H16 | 119.8° | 120.1° |
| C11 | C09 | C08 | 112.5° | 109.5° |
| C11 | C09 | H091 | 108.7° | 109.5° |
| C11 | C09 | H092 | 108.7° | 109.5° |
| C09 | C08 | C06 | 110.0° | 109.5° |
| C08 | C09 | H091 | 108.7° | 109.5° |
| C08 | C09 | H092 | 108.7° | 109.4° |
| C09 | C08 | H081 | 109.3° | 109.5° |
| C09 | C08 | H082 | 109.3° | 109.4° |
| C08 | C06 | N01 | 120.1° | 119.6° |
| C08 | C06 | C05 | 123.0° | 119.6° |
| C06 | C08 | H081 | 109.3° | 109.5° |
| C06 | C08 | H082 | 109.4° | 109.5° |
| N01 | C06 | C05 | 116.9° | 120.8° |
| C06 | N01 | C02 | 124.1° | 121.6° |
| C06 | C05 | C04 | 121.9° | 119.4° |
| C06 | C05 | H05 | 119.1° | 120.3° |
| N01 | C02 | N02 | 117.2° | 119.7° |
| N01 | C02 | C03 | 120.1° | 120.6° |
| N02 | C02 | C03 | 122.7° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.9° | 119.1° |
| C02 | C03 | H03 | 120.5° | 120.4° |
| C03 | C04 | C07 | 122.0° | 120.7° |
| C03 | C04 | C05 | 118.1° | 118.5° |
| C04 | C03 | H03 | 120.6° | 120.5° |
| C07 | C04 | C05 | 119.9° | 120.8° |
| C04 | C07 | H071 | 109.5° | 109.4° |
| C04 | C07 | H072 | 109.5° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| C04 | C05 | H05 | 119.0° | 120.3° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.4° | 109.4° |
| 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) |
| F17 | C13 | C14 | C12 | 179.6° | 179.7° |
| F17 | C13 | C14 | C15 | 178.3° | 180.0° |
| F17 | C13 | C12 | C11 | 178.0° | 179.9° |
| F17 | C13 | C14 | H14 | 1.7° | 0.1° |
| F17 | C13 | C12 | H12 | 2.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N18 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 1.9° | 0.0° |
| C14 | C13 | C12 | C11 | 1.7° | 0.2° |
| C14 | C13 | C12 | H12 | 178.3° | 179.7° |
| C12 | C13 | C14 | C15 | 1.3° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 2.8° | 0.1° |
| C13 | C12 | C11 | C09 | 176.1° | 180.0° |
| C12 | C13 | C14 | H14 | 178.7° | 179.7° |
| C14 | C15 | N18 | C16 | 179.7° | 180.0° |
| C14 | C15 | N18 | C19 | 3.8° | 180.0° |
| C14 | C15 | N18 | C20 | 175.6° | 0.0° |
| C14 | C15 | C16 | C11 | 3.0° | 0.3° |
| C14 | C15 | C16 | H16 | 177.1° | 180.0° |
| C15 | N18 | C19 | C20 | 179.4° | 180.0° |
| C15 | N18 | C20 | C21 | 82.0° | 90.0° |
| N18 | C15 | C16 | C11 | 177.3° | 179.7° |
| N18 | C15 | C14 | H14 | 1.6° | 0.0° |
| N18 | C15 | C16 | H16 | 2.6° | 0.1° |
| C15 | N18 | C19 | H191 | 180.0° | 90.0° |
| C15 | N18 | C19 | H192 | 60.0° | 150.0° |
| C15 | N18 | C19 | H193 | 60.0° | 30.0° |
| C15 | N18 | C20 | H201 | 158.0° | 150.0° |
| C15 | N18 | C20 | H202 | 38.0° | 30.0° |
| C16 | C15 | N18 | C19 | 175.9° | 0.0° |
| C16 | C15 | N18 | C20 | 4.7° | 180.0° |
| C15 | C16 | C11 | C12 | 3.5° | 0.3° |
| C15 | C16 | C11 | H16 | 180.0° | 179.8° |
| C15 | C16 | C11 | C09 | 175.4° | 179.8° |
| C16 | C15 | C14 | H14 | 178.1° | 180.0° |
| C19 | N18 | C20 | C21 | 98.6° | 90.0° |
| N18 | C19 | H191 | H192 | 120.0° | 120.0° |
| N18 | C19 | H191 | H193 | 120.0° | 120.0° |
| N18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | N18 | C20 | H201 | 21.4° | 30.0° |
| C19 | N18 | C20 | H202 | 141.4° | 150.0° |
| N18 | C20 | C21 | H201 | 120.0° | 119.9° |
| N18 | C20 | C21 | H202 | 120.0° | 120.0° |
| N18 | C20 | C21 | N22 | 36.2° | 180.0° |
| C20 | N18 | C19 | H191 | 0.6° | 90.0° |
| C20 | N18 | C19 | H192 | 120.6° | 30.0° |
| C20 | N18 | C19 | H193 | 119.4° | 150.0° |
| N18 | C20 | H201 | H202 | 120.0° | 120.0° |
| N18 | C20 | C21 | H211 | 156.8° | 60.1° |
| N18 | C20 | C21 | H212 | 84.5° | 60.0° |
| C20 | C21 | N22 | H211 | 120.7° | 120.0° |
| C20 | C21 | N22 | H212 | 120.7° | 120.0° |
| C20 | C21 | N22 | C23 | 99.2° | 180.0° |
| C21 | C20 | H201 | H202 | 120.1° | 120.0° |
| C20 | C21 | H211 | H212 | 117.9° | 120.0° |
| C20 | C21 | N22 | H22 | 140.0° | 56.0° |
| C21 | N22 | C23 | H22 | 120.8° | 124.0° |
| N22 | C21 | C20 | H201 | 83.8° | 60.0° |
| N22 | C21 | C20 | H202 | 156.1° | 60.1° |
| N22 | C21 | H211 | H212 | 117.9° | 120.0° |
| C21 | N22 | C23 | H231 | 180.0° | 60.0° |
| C21 | N22 | C23 | H232 | 60.0° | 60.1° |
| C21 | N22 | C23 | H233 | 60.0° | 179.9° |
| C23 | N22 | C21 | H211 | 21.5° | 60.0° |
| C23 | N22 | C21 | H212 | 140.1° | 60.1° |
| N22 | C23 | H231 | H232 | 120.0° | 120.0° |
| N22 | C23 | H231 | H233 | 120.0° | 119.9° |
| N22 | C23 | H232 | H233 | 120.0° | 119.9° |
| C12 | C11 | C16 | C09 | 178.8° | 179.9° |
| C12 | C11 | C09 | C08 | 83.2° | 89.9° |
| C12 | C11 | C16 | H16 | 176.5° | 179.9° |
| C12 | C11 | C09 | H091 | 37.3° | 150.0° |
| C12 | C11 | C09 | H092 | 156.4° | 30.0° |
| C16 | C11 | C09 | C08 | 95.7° | 90.0° |
| C16 | C11 | C12 | H12 | 177.2° | 180.0° |
| C16 | C11 | C09 | H091 | 143.8° | 30.1° |
| C16 | C11 | C09 | H092 | 24.7° | 150.0° |
| C11 | C09 | C08 | H091 | 120.4° | 120.0° |
| C11 | C09 | C08 | H092 | 120.5° | 120.0° |
| C11 | C09 | C08 | C06 | 96.8° | 180.0° |
| C09 | C11 | C12 | H12 | 3.9° | 0.1° |
| C09 | C11 | C16 | H16 | 4.6° | 0.0° |
| C11 | C09 | H091 | H092 | 118.6° | 120.0° |
| C11 | C09 | C08 | H081 | 143.1° | 60.0° |
| C11 | C09 | C08 | H082 | 23.3° | 60.0° |
| C09 | C08 | C06 | H081 | 120.1° | 120.1° |
| C09 | C08 | C06 | H082 | 120.1° | 120.0° |
| C09 | C08 | C06 | N01 | 82.0° | 54.9° |
| C09 | C08 | C06 | C05 | 98.0° | 124.7° |
| C08 | C09 | H091 | H092 | 118.6° | 120.0° |
| C09 | C08 | H081 | H082 | 119.7° | 120.0° |
| C08 | C06 | N01 | C05 | 180.0° | 179.7° |
| C08 | C06 | N01 | C02 | 180.0° | 180.0° |
| C08 | C06 | C05 | C04 | 179.6° | 179.8° |
| C06 | C08 | C09 | H091 | 23.6° | 60.0° |
| C06 | C08 | C09 | H092 | 142.7° | 60.0° |
| C06 | C08 | H081 | H082 | 119.8° | 120.0° |
| C08 | C06 | C05 | H05 | 0.4° | 0.1° |
| C06 | N01 | C02 | N02 | 177.6° | 180.0° |
| C06 | N01 | C02 | C03 | 0.4° | 0.1° |
| N01 | C06 | C05 | C04 | 0.4° | 0.6° |
| N01 | C06 | C08 | H081 | 38.0° | 175.0° |
| N01 | C06 | C08 | H082 | 157.9° | 65.0° |
| N01 | C06 | C05 | H05 | 179.6° | 179.8° |
| C05 | C06 | N01 | C02 | 0.0° | 0.3° |
| C06 | C05 | C04 | C03 | 0.5° | 0.5° |
| C06 | C05 | C04 | C07 | 178.6° | 179.7° |
| C06 | C05 | C04 | H05 | 180.0° | 179.7° |
| C05 | C06 | C08 | H081 | 142.0° | 4.7° |
| C05 | C06 | C08 | H082 | 22.1° | 115.3° |
| N01 | C02 | N02 | C03 | 177.2° | 179.9° |
| N01 | C02 | C03 | C04 | 0.3° | 0.1° |
| N01 | C02 | N02 | H021 | 0.0° | 0.0° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 179.7° | 180.0° |
| N02 | C02 | C03 | C04 | 177.4° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 2.6° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 178.2° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.3° |
| C03 | C02 | N02 | H021 | 177.1° | 179.9° |
| C03 | C02 | N02 | H022 | 57.2° | 0.0° |
| C03 | C04 | C07 | C05 | 178.1° | 179.7° |
| C03 | C04 | C05 | H05 | 179.5° | 179.8° |
| C03 | C04 | C07 | H071 | 91.0° | 90.0° |
| C03 | C04 | C07 | H072 | 149.0° | 150.0° |
| C03 | C04 | C07 | H073 | 29.0° | 30.0° |
| C07 | C04 | C05 | H05 | 1.4° | 0.1° |
| C07 | C04 | C03 | H03 | 1.8° | 0.1° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.1° |
| C05 | C04 | C03 | H03 | 179.9° | 179.8° |
| C05 | C04 | C07 | H071 | 90.9° | 89.7° |
| C05 | C04 | C07 | H072 | 29.1° | 30.3° |
| C05 | C04 | C07 | H073 | 149.1° | 150.3° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 36.8° | 180.0° |
| H201 | C20 | C21 | H212 | 155.5° | 59.9° |
| H202 | C20 | C21 | H211 | 83.2° | 59.9° |
| H202 | C20 | C21 | H212 | 35.5° | NaN° |
| H211 | C21 | N22 | H22 | 99.3° | 176.0° |
| H212 | C21 | N22 | H22 | 19.3° | 63.9° |
| H22 | N22 | C23 | H231 | 59.2° | 176.0° |
| H22 | N22 | C23 | H232 | 179.2° | 63.9° |
| H22 | N22 | C23 | H233 | 60.8° | 56.1° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H091 | C09 | C08 | H081 | 96.5° | 180.0° |
| H091 | C09 | C08 | H082 | 143.7° | 60.0° |
| H092 | C09 | C08 | H081 | 22.6° | 60.0° |
| H092 | C09 | C08 | H082 | 97.2° | NaN° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
