WTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C27 | sing | 1.35Å | 1.42Å | |
| C27 | C26 | doub | 1.38Å | 1.46Å | Aromatic |
| C27 | C29 | sing | 1.39Å | 1.45Å | Aromatic |
| C26 | C24 | sing | 1.39Å | 1.43Å | Aromatic |
| C29 | C30 | doub | 1.37Å | 1.43Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.67Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C23 | sing | 1.41Å | 1.46Å | Aromatic |
| S25 | C21 | sing | 1.76Å | 1.66Å | Aromatic |
| C23 | N22 | sing | 1.35Å | 1.45Å | Aromatic |
| C21 | N22 | doub | 1.29Å | 1.41Å | Aromatic |
| C21 | N17 | sing | 1.38Å | 1.44Å | |
| N17 | C16 | sing | 1.47Å | 1.52Å | |
| N17 | C18 | sing | 1.47Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | N14 | sing | 1.47Å | 1.42Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| N14 | C19 | sing | 1.47Å | 1.43Å | |
| N14 | C12 | sing | 1.35Å | 1.48Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C07 | C12 | sing | 1.48Å | 1.58Å | |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | O13 | doub | 1.21Å | 1.17Å | |
| C11 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | S03 | sing | 1.76Å | 1.86Å | |
| O04 | S03 | doub | 1.42Å | 1.45Å | |
| S03 | O05 | doub | 1.42Å | 1.46Å | |
| S03 | C02 | sing | 1.81Å | 1.83Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C27 | C26 | 119.8° | 120.0° |
| F28 | C27 | C29 | 119.1° | 120.0° |
| C26 | C27 | C29 | 121.1° | 120.0° |
| C27 | C26 | C24 | 118.7° | 120.2° |
| C27 | C26 | H261 | 120.7° | 119.9° |
| C27 | C29 | C30 | 117.8° | 120.5° |
| C27 | C29 | H291 | 121.1° | 119.8° |
| C26 | C24 | S25 | 131.6° | 131.2° |
| C26 | C24 | C23 | 121.3° | 120.4° |
| C24 | C26 | H261 | 120.7° | 119.9° |
| C29 | C30 | C23 | 120.9° | 120.5° |
| C30 | C29 | H291 | 121.1° | 119.7° |
| C29 | C30 | H301 | 119.6° | 119.8° |
| S25 | C24 | C23 | 107.1° | 108.5° |
| C24 | S25 | C21 | 98.2° | 90.4° |
| C24 | C23 | C30 | 120.2° | 118.4° |
| C24 | C23 | N22 | 115.2° | 112.8° |
| C30 | C23 | N22 | 124.6° | 128.7° |
| C23 | C30 | H301 | 119.6° | 119.7° |
| S25 | C21 | N22 | 110.0° | 110.4° |
| S25 | C21 | N17 | 123.7° | 124.8° |
| C23 | N22 | C21 | 109.5° | 117.9° |
| N22 | C21 | N17 | 126.3° | 124.8° |
| C21 | N17 | C16 | 125.2° | 111.0° |
| C21 | N17 | C18 | 121.3° | 111.0° |
| C16 | N17 | C18 | 113.3° | 111.3° |
| N17 | C16 | C15 | 114.5° | 109.4° |
| N17 | C16 | H162 | 108.2° | 109.5° |
| N17 | C16 | H161 | 108.2° | 109.5° |
| N17 | C18 | C19 | 116.7° | 109.4° |
| N17 | C18 | H182 | 107.6° | 109.5° |
| N17 | C18 | H181 | 107.6° | 109.5° |
| C16 | C15 | N14 | 116.7° | 108.5° |
| C16 | C15 | H151 | 107.6° | 109.6° |
| C16 | C15 | H152 | 107.7° | 109.8° |
| C15 | C16 | H162 | 108.2° | 109.5° |
| C15 | C16 | H161 | 108.2° | 109.5° |
| C15 | N14 | C19 | 117.6° | 118.3° |
| C15 | N14 | C12 | 123.3° | 120.9° |
| N14 | C15 | H151 | 107.6° | 109.6° |
| N14 | C15 | H152 | 107.6° | 109.7° |
| C18 | C19 | N14 | 116.4° | 108.5° |
| C18 | C19 | C20 | 107.5° | 109.8° |
| C19 | C18 | H182 | 107.6° | 109.5° |
| C19 | C18 | H181 | 107.6° | 109.5° |
| C18 | C19 | H191 | 107.1° | 109.4° |
| C19 | N14 | C12 | 119.1° | 120.9° |
| N14 | C19 | C20 | 110.0° | 109.6° |
| N14 | C19 | H191 | 108.4° | 109.6° |
| N14 | C12 | C07 | 122.2° | 120.0° |
| N14 | C12 | O13 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.6° | 120.1° |
| C09 | C08 | C07 | 119.3° | 119.9° |
| C09 | C08 | H081 | 120.3° | 120.1° |
| C08 | C09 | H091 | 119.7° | 120.0° |
| C09 | C10 | C11 | 120.1° | 120.3° |
| C10 | C09 | H091 | 119.7° | 119.9° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| C08 | C07 | C12 | 121.4° | 120.2° |
| C08 | C07 | C06 | 120.4° | 119.7° |
| C07 | C08 | H081 | 120.4° | 120.0° |
| C20 | C19 | H191 | 107.0° | 109.8° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C10 | C11 | C06 | 119.6° | 120.2° |
| C11 | C10 | H101 | 120.0° | 119.9° |
| C10 | C11 | H111 | 120.2° | 119.9° |
| C12 | C07 | C06 | 118.2° | 120.1° |
| C07 | C12 | O13 | 117.8° | 120.0° |
| C07 | C06 | C11 | 120.0° | 119.8° |
| C07 | C06 | S03 | 120.1° | 120.1° |
| C11 | C06 | S03 | 119.9° | 120.0° |
| C06 | C11 | H111 | 120.2° | 119.9° |
| C06 | S03 | O04 | 112.2° | 104.3° |
| C06 | S03 | O05 | 109.2° | 104.3° |
| C06 | S03 | C02 | 111.0° | 104.4° |
| O04 | S03 | O05 | 101.6° | 121.1° |
| O04 | S03 | C02 | 110.2° | 110.6° |
| O05 | S03 | C02 | 112.3° | 110.5° |
| S03 | C02 | C01 | 110.4° | 109.4° |
| S03 | C02 | H022 | 109.2° | 109.4° |
| S03 | C02 | H021 | 109.2° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H022 | 109.2° | 109.5° |
| C01 | C02 | H021 | 109.2° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.7° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C27 | C26 | C29 | 179.8° | 180.0° |
| F28 | C27 | C26 | C24 | 179.9° | 180.0° |
| F28 | C27 | C29 | C30 | 179.9° | 179.3° |
| F28 | C27 | C26 | H261 | 0.1° | 0.1° |
| F28 | C27 | C29 | H291 | 0.1° | 0.0° |
| C27 | C26 | C24 | H261 | 180.0° | 179.9° |
| C26 | C27 | C29 | C30 | 0.1° | 0.7° |
| C27 | C26 | C24 | S25 | 179.1° | 180.0° |
| C27 | C26 | C24 | C23 | 0.1° | 0.3° |
| C26 | C27 | C29 | H291 | 179.9° | 180.0° |
| C29 | C27 | C26 | C24 | 0.1° | 0.0° |
| C27 | C29 | C30 | H291 | 180.0° | 179.3° |
| C27 | C29 | C30 | C23 | 0.0° | 1.0° |
| C29 | C27 | C26 | H261 | 179.9° | 179.9° |
| C27 | C29 | C30 | H301 | 179.9° | 180.0° |
| C26 | C24 | S25 | C23 | 179.3° | 179.7° |
| C26 | C24 | C23 | C30 | 0.0° | 0.0° |
| C26 | C24 | S25 | C21 | 179.7° | 179.9° |
| C26 | C24 | C23 | N22 | 179.7° | 180.0° |
| C29 | C30 | C23 | C24 | 0.1° | 0.7° |
| C29 | C30 | C23 | H301 | 180.0° | 178.9° |
| C29 | C30 | C23 | N22 | 179.6° | 179.4° |
| S25 | C24 | C23 | C30 | 179.4° | 179.7° |
| S25 | C24 | C23 | N22 | 0.3° | 0.2° |
| C24 | S25 | C21 | N22 | 0.4° | 0.3° |
| C24 | S25 | C21 | N17 | 178.3° | 180.0° |
| S25 | C24 | C26 | H261 | 0.9° | 0.1° |
| C24 | C23 | C30 | N22 | 179.7° | 180.0° |
| C23 | C24 | S25 | C21 | 0.4° | 0.3° |
| C24 | C23 | N22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C26 | H261 | 179.9° | 179.6° |
| C24 | C23 | C30 | H301 | 179.9° | 179.6° |
| C30 | C23 | N22 | C21 | 179.7° | 180.0° |
| C23 | C30 | C29 | H291 | 180.0° | 179.7° |
| S25 | C21 | N22 | C23 | 0.3° | 0.3° |
| S25 | C21 | N22 | N17 | 178.7° | 179.7° |
| S25 | C21 | N17 | C16 | 23.6° | 123.6° |
| S25 | C21 | N17 | C18 | 151.2° | 0.7° |
| C23 | N22 | C21 | N17 | 178.4° | 180.0° |
| N22 | C23 | C30 | H301 | 0.4° | 0.4° |
| N22 | C21 | N17 | C16 | 157.9° | 56.0° |
| N22 | C21 | N17 | C18 | 27.3° | 179.7° |
| C21 | N17 | C16 | C18 | 175.2° | 124.2° |
| C21 | N17 | C16 | C15 | 154.5° | 172.7° |
| C21 | N17 | C18 | C19 | 162.5° | 172.7° |
| C21 | N17 | C16 | H162 | 33.8° | 52.7° |
| C21 | N17 | C16 | H161 | 84.7° | 67.3° |
| C21 | N17 | C18 | H182 | 41.5° | 52.8° |
| C21 | N17 | C18 | H181 | 76.4° | 67.3° |
| N17 | C16 | C15 | H162 | 120.7° | 120.0° |
| N17 | C16 | C15 | H161 | 120.7° | 120.0° |
| N17 | C16 | C15 | N14 | 48.0° | 53.8° |
| C16 | N17 | C18 | C19 | 22.1° | 63.1° |
| N17 | C16 | C15 | H151 | 73.0° | 65.8° |
| N17 | C16 | C15 | H152 | 169.1° | 173.6° |
| N17 | C16 | H162 | H161 | 117.7° | 120.0° |
| C16 | N17 | C18 | H182 | 143.2° | 176.9° |
| C16 | N17 | C18 | H181 | 99.0° | 56.9° |
| C18 | N17 | C16 | C15 | 20.6° | 63.1° |
| N17 | C18 | C19 | H182 | 121.1° | 120.0° |
| N17 | C18 | C19 | H181 | 121.1° | 119.9° |
| N17 | C18 | C19 | N14 | 44.2° | 53.8° |
| N17 | C18 | C19 | C20 | 79.7° | 66.0° |
| C18 | N17 | C16 | H162 | 141.4° | 176.9° |
| C18 | N17 | C16 | H161 | 100.1° | 56.9° |
| N17 | C18 | H182 | H181 | 116.7° | 120.0° |
| N17 | C18 | C19 | H191 | 165.6° | 173.4° |
| C16 | C15 | N14 | H151 | 121.0° | 119.6° |
| C16 | C15 | N14 | H152 | 121.1° | 119.9° |
| C16 | C15 | N14 | C19 | 27.2° | 51.2° |
| C16 | C15 | N14 | C12 | 153.7° | 128.5° |
| C16 | C15 | H151 | H152 | 116.8° | 120.6° |
| C15 | C16 | H162 | H161 | 117.7° | 120.1° |
| C15 | N14 | C19 | C18 | 17.5° | 51.2° |
| C15 | N14 | C19 | C12 | 179.1° | 179.7° |
| C15 | N14 | C19 | C20 | 105.0° | 68.8° |
| C15 | N14 | C12 | C07 | 1.0° | 175.1° |
| C15 | N14 | C12 | O13 | 179.5° | 4.9° |
| N14 | C15 | H151 | H152 | 116.7° | 120.5° |
| N14 | C15 | C16 | H162 | 168.7° | 173.8° |
| N14 | C15 | C16 | H161 | 72.7° | 66.2° |
| C15 | N14 | C19 | H191 | 138.3° | 170.6° |
| C18 | C19 | N14 | C20 | 122.5° | 119.9° |
| C18 | C19 | N14 | H191 | 120.7° | 119.4° |
| C18 | C19 | N14 | C12 | 161.6° | 128.5° |
| C18 | C19 | C20 | H191 | 114.8° | 120.4° |
| C19 | C18 | H182 | H181 | 116.7° | 120.1° |
| C18 | C19 | C20 | H203 | 180.0° | 59.2° |
| C18 | C19 | C20 | H201 | 60.0° | 60.9° |
| C18 | C19 | C20 | H202 | 60.0° | 179.2° |
| N14 | C19 | C20 | H191 | 117.6° | 120.5° |
| C19 | N14 | C12 | C07 | 179.9° | 4.6° |
| C19 | N14 | C12 | O13 | 1.4° | 175.4° |
| C19 | N14 | C15 | H151 | 93.8° | 68.5° |
| C19 | N14 | C15 | H152 | 148.3° | 171.1° |
| N14 | C19 | C18 | H182 | 165.2° | 173.8° |
| N14 | C19 | C18 | H181 | 76.9° | 66.1° |
| N14 | C19 | C20 | H203 | 52.4° | 60.0° |
| N14 | C19 | C20 | H201 | 67.7° | 180.0° |
| N14 | C19 | C20 | H202 | 172.4° | 60.0° |
| N14 | C12 | C07 | C08 | 75.9° | 59.9° |
| C12 | N14 | C19 | C20 | 75.9° | 111.5° |
| N14 | C12 | C07 | O13 | 178.5° | 180.0° |
| N14 | C12 | C07 | C06 | 106.1° | 120.1° |
| C12 | N14 | C15 | H151 | 85.3° | 111.8° |
| C12 | N14 | C15 | H152 | 32.6° | 8.7° |
| C12 | N14 | C19 | H191 | 40.9° | 9.1° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.2° |
| C09 | C08 | C07 | C12 | 179.4° | 180.0° |
| C09 | C08 | C07 | C06 | 1.5° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C10 | C09 | C08 | C07 | 0.7° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C06 | 0.4° | 0.5° |
| C10 | C09 | C08 | H081 | 179.3° | 180.0° |
| C09 | C10 | C11 | H111 | 179.6° | 180.0° |
| C08 | C07 | C12 | C06 | 178.0° | 180.0° |
| C08 | C07 | C12 | O13 | 105.5° | 120.1° |
| C08 | C07 | C06 | C11 | 1.8° | 0.2° |
| C08 | C07 | C06 | S03 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.3° | 180.0° |
| C20 | C19 | C18 | H182 | 41.4° | 54.0° |
| C20 | C19 | C18 | H181 | 159.2° | 174.1° |
| C19 | C20 | H203 | H201 | 120.0° | 120.0° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C10 | C11 | C06 | C07 | 1.2° | 0.5° |
| C10 | C11 | C06 | H111 | 180.0° | 179.5° |
| C10 | C11 | C06 | S03 | 179.3° | 179.8° |
| C11 | C10 | C09 | H091 | 179.9° | 179.8° |
| C12 | C07 | C06 | C11 | 179.8° | 179.8° |
| C12 | C07 | C06 | S03 | 2.1° | 0.0° |
| C12 | C07 | C08 | H081 | 0.6° | 0.0° |
| C06 | C07 | C12 | O13 | 72.4° | 59.9° |
| C07 | C06 | C11 | S03 | 178.2° | 179.8° |
| C07 | C06 | S03 | O04 | 38.1° | 178.9° |
| C07 | C06 | S03 | O05 | 150.0° | 51.0° |
| C07 | C06 | S03 | C02 | 85.6° | 65.0° |
| C06 | C07 | C08 | H081 | 178.5° | 180.0° |
| C07 | C06 | C11 | H111 | 178.8° | 180.0° |
| C11 | C06 | S03 | O04 | 140.0° | 1.3° |
| C11 | C06 | S03 | O05 | 28.2° | 129.2° |
| C11 | C06 | S03 | C02 | 96.2° | 114.8° |
| C06 | C11 | C10 | H101 | 179.6° | 179.7° |
| C06 | S03 | O04 | O05 | 116.5° | 116.7° |
| C06 | S03 | O04 | C02 | 124.2° | 111.7° |
| C06 | S03 | O05 | C02 | 123.6° | 111.7° |
| C06 | S03 | C02 | C01 | 35.2° | 180.0° |
| C06 | S03 | C02 | H022 | 155.3° | 60.0° |
| C06 | S03 | C02 | H021 | 84.9° | 60.0° |
| S03 | C06 | C11 | H111 | 0.6° | 0.2° |
| O04 | S03 | O05 | C02 | 117.7° | 131.6° |
| O04 | S03 | C02 | C01 | 160.2° | 68.4° |
| O04 | S03 | C02 | H022 | 79.7° | 171.6° |
| O04 | S03 | C02 | H021 | 40.0° | 51.6° |
| O05 | S03 | C02 | C01 | 87.3° | 68.5° |
| O05 | S03 | C02 | H022 | 32.8° | 51.6° |
| O05 | S03 | C02 | H021 | 152.5° | 171.6° |
| S03 | C02 | C01 | H022 | 120.1° | 120.0° |
| S03 | C02 | C01 | H021 | 120.1° | 120.0° |
| S03 | C02 | C01 | H012 | 180.0° | 60.0° |
| S03 | C02 | C01 | H011 | 60.0° | 180.0° |
| S03 | C02 | C01 | H013 | 60.0° | 60.0° |
| S03 | C02 | H022 | H021 | 119.6° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C01 | C02 | H022 | H021 | 119.6° | 120.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 59.9° | 180.0° |
| H012 | C01 | C02 | H021 | 59.9° | 60.0° |
| H011 | C01 | C02 | H022 | 179.9° | 60.0° |
| H011 | C01 | C02 | H021 | 60.1° | 60.1° |
| H013 | C01 | C02 | H022 | 60.1° | 59.9° |
| H013 | C01 | C02 | H021 | 179.9° | 180.0° |
| H081 | C08 | C09 | H091 | 0.7° | 0.0° |
| H091 | C09 | C10 | H101 | 0.1° | 0.0° |
| H101 | C10 | C11 | H111 | 0.4° | 0.2° |
| H151 | C15 | C16 | H162 | 47.7° | 54.1° |
| H151 | C15 | C16 | H161 | 166.2° | 174.2° |
| H152 | C15 | C16 | H162 | 70.2° | 66.4° |
| H152 | C15 | C16 | H161 | 48.3° | 53.6° |
| H182 | C18 | C19 | H191 | 73.4° | 66.7° |
| H181 | C18 | C19 | H191 | 44.5° | 53.5° |
| H191 | C19 | C20 | H203 | 65.2° | 179.5° |
| H191 | C19 | C20 | H201 | 174.8° | 59.5° |
| H191 | C19 | C20 | H202 | 54.8° | 60.5° |
| H203 | C20 | H201 | H202 | 120.0° | 120.0° |
| H291 | C29 | C30 | H301 | 0.0° | 0.7° |
