S90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N17 | sing | 1.40Å | 1.41Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| N17 | C21 | sing | 1.46Å | 1.48Å | |
| N17 | C17 | sing | 1.47Å | 1.47Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | C02 | sing | 1.33Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | 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 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 1.01Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | 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) |
| F13 | C13 | C14 | 120.1° | 120.0° |
| F13 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | C12 | 119.3° | 120.0° |
| C13 | C14 | C15 | 122.1° | 119.9° |
| C13 | C14 | H14 | 119.0° | 120.1° |
| C13 | C12 | C11 | 120.3° | 120.1° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C14 | C15 | N17 | 113.7° | 120.0° |
| C14 | C15 | C16 | 118.7° | 119.9° |
| C15 | C14 | H14 | 119.0° | 120.1° |
| N17 | C15 | C16 | 127.4° | 120.1° |
| C15 | N17 | C21 | 114.8° | 120.0° |
| C15 | N17 | C17 | 129.2° | 120.0° |
| C15 | C16 | C11 | 119.1° | 120.0° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| C21 | N17 | C17 | 115.8° | 120.0° |
| N17 | C21 | C23 | 109.6° | 117.5° |
| N17 | C21 | C22 | 109.9° | 117.5° |
| N17 | C21 | H21 | 121.4° | 115.6° |
| N17 | C17 | C18 | 112.5° | 109.5° |
| N17 | C17 | H171 | 108.7° | 109.5° |
| N17 | C17 | H172 | 108.7° | 109.5° |
| C23 | C21 | C22 | 59.8° | 60.0° |
| C21 | C23 | C22 | 60.6° | 60.0° |
| C23 | C21 | H21 | 120.5° | 117.5° |
| C21 | C23 | H231 | 119.9° | 117.5° |
| C21 | C23 | H232 | 119.9° | 117.5° |
| C21 | C22 | C23 | 59.6° | 60.0° |
| C22 | C21 | H21 | 120.2° | 117.5° |
| C21 | C22 | H221 | 120.1° | 117.5° |
| C21 | C22 | H222 | 120.1° | 117.5° |
| C22 | C23 | H231 | 119.9° | 117.5° |
| C22 | C23 | H232 | 119.9° | 117.5° |
| C23 | C22 | H221 | 120.1° | 117.5° |
| C23 | C22 | H222 | 120.1° | 117.5° |
| C17 | C18 | N18 | 107.5° | 109.5° |
| C18 | C17 | H171 | 108.7° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.4° |
| C17 | C18 | H181 | 110.0° | 109.5° |
| C17 | C18 | H182 | 110.0° | 109.4° |
| C18 | N18 | C19 | 109.8° | 111.0° |
| N18 | C18 | H181 | 109.9° | 109.5° |
| N18 | C18 | H182 | 109.9° | 109.5° |
| C18 | N18 | H18 | 109.4° | 111.0° |
| C19 | N18 | H18 | 109.4° | 111.0° |
| N18 | C19 | H191 | 109.5° | 109.5° |
| N18 | C19 | H192 | 109.4° | 109.5° |
| N18 | C19 | H193 | 109.5° | 109.4° |
| C12 | C11 | C16 | 120.5° | 120.1° |
| C12 | C11 | C09 | 115.9° | 120.0° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C16 | C11 | C09 | 123.6° | 119.9° |
| C11 | C16 | H16 | 120.5° | 120.0° |
| C11 | C09 | C08 | 110.3° | 109.5° |
| C11 | C09 | H091 | 109.2° | 109.5° |
| C11 | C09 | H092 | 109.3° | 109.5° |
| C09 | C08 | C06 | 117.6° | 109.5° |
| C08 | C09 | H091 | 109.3° | 109.5° |
| C08 | C09 | H092 | 109.2° | 109.5° |
| C09 | C08 | H081 | 107.4° | 109.4° |
| C09 | C08 | H082 | 107.4° | 109.5° |
| C08 | C06 | N01 | 120.4° | 119.6° |
| C08 | C06 | C05 | 121.0° | 119.6° |
| C06 | C08 | H081 | 107.4° | 109.5° |
| C06 | C08 | H082 | 107.4° | 109.5° |
| N01 | C06 | C05 | 118.5° | 120.8° |
| C06 | N01 | C02 | 122.1° | 121.6° |
| C06 | C05 | C04 | 120.6° | 119.3° |
| C06 | C05 | H05 | 119.7° | 120.3° |
| N01 | C02 | N02 | 119.0° | 119.7° |
| N01 | C02 | C03 | 120.7° | 120.6° |
| N02 | C02 | C03 | 120.3° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.6° | 119.1° |
| C02 | C03 | H03 | 120.7° | 120.4° |
| C03 | C04 | C07 | 120.7° | 120.7° |
| C03 | C04 | C05 | 119.5° | 118.5° |
| C04 | C03 | H03 | 120.7° | 120.5° |
| C07 | C04 | C05 | 119.8° | 120.8° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.4° | 109.5° |
| C04 | C07 | H073 | 109.4° | 109.5° |
| C04 | C05 | H05 | 119.7° | 120.3° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 115.6° |
| H221 | C22 | H222 | 109.5° | 115.6° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C13 | C14 | C12 | 179.9° | 179.7° |
| F13 | C13 | C14 | C15 | 178.8° | 180.0° |
| F13 | C13 | C12 | C11 | 179.8° | 179.9° |
| F13 | C13 | C14 | H14 | 1.2° | 0.0° |
| F13 | C13 | C12 | H12 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N17 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 2.4° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | C12 | H12 | 179.7° | 179.8° |
| C12 | C13 | C14 | C15 | 1.2° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.0° |
| C13 | C12 | C11 | C09 | 178.8° | 180.0° |
| C12 | C13 | C14 | H14 | 178.8° | 179.7° |
| C14 | C15 | N17 | C16 | 175.6° | 179.9° |
| C14 | C15 | N17 | C21 | 39.6° | 174.8° |
| C14 | C15 | N17 | C17 | 144.1° | 5.2° |
| C14 | C15 | C16 | C11 | 2.3° | 0.2° |
| C14 | C15 | C16 | H16 | 177.8° | 179.9° |
| C15 | N17 | C21 | C17 | 176.8° | 180.0° |
| C15 | N17 | C21 | C23 | 117.4° | 114.1° |
| C15 | N17 | C21 | C22 | 178.6° | 177.3° |
| C15 | N17 | C17 | C18 | 32.8° | 90.0° |
| N17 | C15 | C16 | C11 | 177.6° | 179.7° |
| N17 | C15 | C14 | H14 | 1.6° | 0.0° |
| N17 | C15 | C16 | H16 | 2.4° | 0.1° |
| C15 | N17 | C21 | H21 | 30.6° | 31.6° |
| C15 | N17 | C17 | H171 | 153.3° | 150.0° |
| C15 | N17 | C17 | H172 | 87.6° | 30.0° |
| C16 | C15 | N17 | C21 | 136.0° | 5.1° |
| C16 | C15 | N17 | C17 | 40.3° | 174.9° |
| C15 | C16 | C11 | C12 | 0.9° | 0.2° |
| C15 | C16 | C11 | H16 | 180.0° | 179.8° |
| C15 | C16 | C11 | C09 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 177.6° | 180.0° |
| N17 | C21 | C23 | C22 | 102.2° | 107.5° |
| N17 | C21 | C23 | H21 | 148.4° | 145.0° |
| N17 | C21 | C22 | H21 | 148.4° | 145.0° |
| C21 | N17 | C17 | C18 | 150.9° | 90.0° |
| C21 | N17 | C17 | H171 | 30.4° | 30.0° |
| C21 | N17 | C17 | H172 | 88.6° | 150.0° |
| N17 | C21 | C23 | H231 | 7.4° | 0.0° |
| N17 | C21 | C23 | H232 | 148.1° | 145.1° |
| N17 | C21 | C22 | H221 | 149.0° | 145.1° |
| N17 | C21 | C22 | H222 | 7.7° | 0.0° |
| C17 | N17 | C21 | C23 | 65.8° | 66.0° |
| C17 | N17 | C21 | C22 | 1.8° | 2.6° |
| N17 | C17 | C18 | H171 | 120.5° | 120.0° |
| N17 | C17 | C18 | H172 | 120.4° | 120.0° |
| N17 | C17 | C18 | N18 | 151.7° | 180.0° |
| C17 | N17 | C21 | H21 | 146.2° | 148.4° |
| N17 | C17 | H171 | H172 | 118.6° | 120.0° |
| N17 | C17 | C18 | H181 | 32.1° | 60.0° |
| N17 | C17 | C18 | H182 | 88.6° | 60.0° |
| C23 | C21 | C22 | H21 | 109.9° | 107.5° |
| C21 | C23 | C22 | H231 | 109.6° | 107.5° |
| C21 | C23 | C22 | H232 | 109.6° | 107.5° |
| C21 | C23 | H231 | H232 | 144.4° | 145.7° |
| C23 | C21 | C22 | H221 | 109.4° | 107.5° |
| C23 | C21 | C22 | H222 | 109.4° | 107.5° |
| C21 | C22 | H221 | H222 | 144.9° | 145.8° |
| C22 | C23 | H231 | H232 | 144.4° | 145.7° |
| C23 | C22 | H221 | H222 | 145.0° | 145.6° |
| C17 | C18 | N18 | H181 | 119.7° | 120.0° |
| C17 | C18 | N18 | H182 | 119.7° | 120.0° |
| C17 | C18 | N18 | C19 | 59.8° | 180.0° |
| C18 | C17 | H171 | H172 | 118.6° | 120.0° |
| C17 | C18 | H181 | H182 | 121.0° | 120.0° |
| C17 | C18 | N18 | H18 | 179.8° | 56.1° |
| C18 | N18 | C19 | H18 | 120.1° | 123.9° |
| N18 | C18 | C17 | H171 | 87.8° | 60.0° |
| N18 | C18 | C17 | H172 | 31.3° | 60.0° |
| N18 | C18 | H181 | H182 | 120.9° | 120.1° |
| C18 | N18 | C19 | H191 | 180.0° | 60.0° |
| C18 | N18 | C19 | H192 | 60.0° | 60.0° |
| C18 | N18 | C19 | H193 | 60.0° | 180.0° |
| C19 | N18 | C18 | H181 | 59.9° | 60.0° |
| C19 | N18 | C18 | H182 | 179.4° | 60.0° |
| N18 | C19 | H191 | H192 | 120.0° | 120.0° |
| N18 | C19 | H191 | H193 | 120.0° | 119.9° |
| N18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C12 | C11 | C16 | C09 | 179.0° | 180.0° |
| C12 | C11 | C09 | C08 | 67.2° | 90.0° |
| C12 | C11 | C16 | H16 | 179.1° | 179.9° |
| C12 | C11 | C09 | H091 | 52.9° | 150.0° |
| C12 | C11 | C09 | H092 | 172.7° | 30.0° |
| C16 | C11 | C09 | C08 | 111.9° | 90.0° |
| C16 | C11 | C12 | H12 | 179.6° | 180.0° |
| C16 | C11 | C09 | H091 | 128.0° | 30.1° |
| C16 | C11 | C09 | H092 | 8.3° | 150.0° |
| C11 | C09 | C08 | H091 | 120.1° | 120.1° |
| C11 | C09 | C08 | H092 | 120.1° | 120.0° |
| C11 | C09 | C08 | C06 | 91.6° | 180.0° |
| C09 | C11 | C12 | H12 | 1.2° | 0.0° |
| C09 | C11 | C16 | H16 | 0.0° | 0.0° |
| C11 | C09 | H091 | H092 | 119.6° | 120.0° |
| C11 | C09 | C08 | H081 | 147.2° | 60.0° |
| C11 | C09 | C08 | H082 | 29.6° | 60.0° |
| C09 | C08 | C06 | H081 | 121.1° | 120.0° |
| C09 | C08 | C06 | H082 | 121.2° | 120.0° |
| C09 | C08 | C06 | N01 | 84.8° | 55.0° |
| C09 | C08 | C06 | C05 | 98.2° | 124.7° |
| C08 | C09 | H091 | H092 | 119.6° | 120.0° |
| C09 | C08 | H081 | H082 | 116.3° | 120.0° |
| C08 | C06 | N01 | C05 | 177.0° | 179.7° |
| C08 | C06 | N01 | C02 | 178.4° | 180.0° |
| C08 | C06 | C05 | C04 | 178.5° | 179.8° |
| C06 | C08 | C09 | H091 | 28.5° | 59.9° |
| C06 | C08 | C09 | H092 | 148.2° | 60.0° |
| C06 | C08 | H081 | H082 | 116.3° | 120.0° |
| C08 | C06 | C05 | H05 | 1.5° | 0.0° |
| C06 | N01 | C02 | N02 | 179.7° | 180.0° |
| C06 | N01 | C02 | C03 | 0.6° | 0.0° |
| N01 | C06 | C05 | C04 | 1.4° | 0.5° |
| N01 | C06 | C08 | H081 | 36.3° | 175.0° |
| N01 | C06 | C08 | H082 | 154.0° | 65.1° |
| N01 | C06 | C05 | H05 | 178.6° | 179.7° |
| C05 | C06 | N01 | C02 | 1.3° | 0.3° |
| C06 | C05 | C04 | C03 | 0.9° | 0.4° |
| C06 | C05 | C04 | C07 | 179.3° | 179.8° |
| C06 | C05 | C04 | H05 | 180.0° | 179.8° |
| C05 | C06 | C08 | H081 | 140.6° | 4.7° |
| C05 | C06 | C08 | H082 | 22.9° | 115.2° |
| N01 | C02 | N02 | C03 | 179.7° | 180.0° |
| N01 | C02 | C03 | C04 | 0.0° | 0.0° |
| N01 | C02 | N02 | H021 | 0.0° | 0.0° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 180.0° | 179.9° |
| N02 | C02 | C03 | C04 | 179.6° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 180.0° |
| N02 | C02 | C03 | H03 | 0.4° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.2° |
| C03 | C02 | N02 | H021 | 179.7° | 180.0° |
| C03 | C02 | N02 | H022 | 59.7° | 0.0° |
| C03 | C04 | C07 | C05 | 179.9° | 179.8° |
| C03 | C04 | C05 | H05 | 179.1° | 179.8° |
| C03 | C04 | C07 | H071 | 89.9° | 90.1° |
| C03 | C04 | C07 | H072 | 150.1° | 149.9° |
| C03 | C04 | C07 | H073 | 30.1° | 30.0° |
| C07 | C04 | C05 | H05 | 0.7° | 0.0° |
| C07 | C04 | C03 | H03 | 0.0° | 0.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.1° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| C05 | C04 | C03 | H03 | 179.9° | 179.7° |
| C05 | C04 | C07 | H071 | 89.9° | 89.7° |
| C05 | C04 | C07 | H072 | 30.1° | 30.3° |
| C05 | C04 | C07 | H073 | 150.1° | 150.2° |
| H21 | C21 | C23 | H231 | 141.0° | 145.0° |
| H21 | C21 | C23 | H232 | 0.3° | 0.0° |
| H21 | C21 | C22 | H221 | 0.5° | 0.0° |
| H21 | C21 | C22 | H222 | 140.7° | 145.1° |
| H171 | C17 | C18 | H181 | 152.5° | NaN° |
| H171 | C17 | C18 | H182 | 31.9° | 60.0° |
| H172 | C17 | C18 | H181 | 88.4° | 60.0° |
| H172 | C17 | C18 | H182 | 151.0° | 180.0° |
| H231 | C23 | C22 | H221 | 141.0° | 145.0° |
| H231 | C23 | C22 | H222 | 0.3° | 0.0° |
| H232 | C23 | C22 | H221 | 0.3° | 0.0° |
| H232 | C23 | C22 | H222 | 141.0° | 145.0° |
| H181 | C18 | N18 | H18 | 60.1° | 176.1° |
| H182 | C18 | N18 | H18 | 60.5° | 63.9° |
| H18 | N18 | C19 | H191 | 59.9° | 176.0° |
| H18 | N18 | C19 | H192 | 179.9° | 64.0° |
| H18 | N18 | C19 | H193 | 60.1° | 56.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H091 | C09 | C08 | H081 | 92.6° | 180.0° |
| H091 | C09 | C08 | H082 | 149.7° | 60.1° |
| H092 | C09 | C08 | H081 | 27.1° | 60.1° |
| H092 | C09 | C08 | H082 | 90.6° | 180.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
