A1JFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | sing | 1.35Å | 1.26Å | |
| O04 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | C01 | sing | 1.42Å | 1.50Å | |
| C05 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.36Å | Aromatic |
| F09 | C08 | sing | 1.35Å | 1.34Å | |
| C10 | C08 | doub | 1.38Å | 1.36Å | Aromatic |
| S12 | C11 | sing | 1.81Å | 1.81Å | |
| O13 | S12 | doub | 1.42Å | 1.47Å | |
| O14 | S12 | doub | 1.42Å | 1.46Å | |
| C15 | S12 | sing | 1.81Å | 1.78Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C16 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.51Å | |
| C18 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C20 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.33Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.50Å | |
| N27 | C20 | sing | 1.36Å | 1.33Å | Aromatic |
| C01 | N27 | sing | 1.38Å | 1.35Å | Aromatic |
| C06 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O04 | 124.0° | 120.0° |
| O03 | C02 | C01 | 118.1° | 120.0° |
| C02 | O03 | H1 | 109.5° | 114.0° |
| O04 | C02 | C01 | 117.6° | 120.0° |
| C02 | C01 | C05 | 131.0° | 126.2° |
| C02 | C01 | N27 | 121.1° | 126.2° |
| C01 | C05 | C06 | 125.1° | 126.5° |
| C01 | C05 | C18 | 107.6° | 107.0° |
| C05 | C01 | N27 | 107.5° | 107.6° |
| C06 | C07 | C08 | 121.4° | 119.8° |
| C07 | C06 | C05 | 117.6° | 120.1° |
| C07 | C06 | C17 | 118.1° | 119.8° |
| C06 | C07 | H071 | 119.3° | 120.1° |
| C07 | C08 | F09 | 117.1° | 119.9° |
| C07 | C08 | C10 | 121.7° | 120.1° |
| C08 | C07 | H071 | 119.3° | 120.1° |
| F09 | C08 | C10 | 121.2° | 120.0° |
| C08 | C10 | C11 | 120.5° | 119.9° |
| C08 | C10 | C16 | 116.8° | 120.2° |
| C11 | S12 | O13 | 109.6° | 108.6° |
| C11 | S12 | O14 | 106.5° | 108.6° |
| C11 | S12 | C15 | 107.7° | 101.9° |
| S12 | C11 | C10 | 111.4° | 109.5° |
| S12 | C11 | H111 | 109.0° | 109.4° |
| S12 | C11 | H112 | 109.0° | 109.5° |
| O13 | S12 | O14 | 117.4° | 119.3° |
| O13 | S12 | C15 | 107.2° | 108.6° |
| O14 | S12 | C15 | 108.2° | 108.5° |
| S12 | C15 | H151 | 109.5° | 109.4° |
| S12 | C15 | H152 | 109.5° | 109.5° |
| S12 | C15 | H153 | 109.4° | 109.4° |
| C11 | C10 | C16 | 122.7° | 119.9° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C10 | C16 | C17 | 122.5° | 120.2° |
| C10 | C16 | H161 | 118.7° | 119.9° |
| C16 | C17 | C06 | 119.5° | 119.9° |
| C16 | C17 | H171 | 120.3° | 120.1° |
| C17 | C16 | H161 | 118.7° | 119.9° |
| C06 | C05 | C18 | 127.0° | 126.5° |
| C05 | C06 | C17 | 124.1° | 120.1° |
| C05 | C18 | C19 | 126.9° | 126.1° |
| C05 | C18 | C20 | 106.1° | 107.7° |
| C19 | C18 | C20 | 126.9° | 126.1° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C20 | C21 | 130.2° | 125.5° |
| C18 | C20 | N27 | 108.3° | 108.9° |
| C21 | C22 | C23 | 118.3° | 119.8° |
| C22 | C21 | C20 | 121.3° | 120.1° |
| C22 | C21 | C26 | 119.6° | 119.7° |
| C21 | C22 | H221 | 120.8° | 120.1° |
| C22 | C23 | C24 | 121.9° | 120.2° |
| C23 | C22 | H221 | 120.8° | 120.0° |
| C22 | C23 | H231 | 119.0° | 119.9° |
| C23 | C24 | C25 | 117.7° | 120.3° |
| C23 | C24 | H241 | 121.2° | 119.9° |
| C24 | C23 | H231 | 119.1° | 119.9° |
| C24 | C25 | C26 | 122.3° | 120.1° |
| C25 | C24 | H241 | 121.1° | 119.8° |
| C24 | C25 | H251 | 118.9° | 120.0° |
| C25 | C26 | C21 | 120.2° | 119.9° |
| C25 | C26 | H261 | 119.9° | 120.1° |
| C26 | C25 | H251 | 118.9° | 119.9° |
| C21 | C20 | N27 | 121.5° | 125.6° |
| C20 | C21 | C26 | 119.1° | 120.2° |
| C20 | N27 | C01 | 110.6° | 108.8° |
| C20 | N27 | H271 | 124.7° | 125.7° |
| C01 | N27 | H271 | 124.7° | 125.6° |
| C06 | C17 | H171 | 120.3° | 120.1° |
| C21 | C26 | H261 | 119.9° | 120.1° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H191 | 109.5° | 109.4° |
| H193 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O04 | C01 | 173.8° | 179.9° |
| O03 | C02 | C01 | C05 | 155.9° | 179.7° |
| O03 | C02 | C01 | N27 | 33.3° | 0.0° |
| O04 | C02 | C01 | C05 | 29.9° | 0.2° |
| O04 | C02 | C01 | N27 | 140.9° | 180.0° |
| O04 | C02 | O03 | H1 | 0.0° | 0.1° |
| C02 | C01 | C05 | N27 | 171.7° | 179.8° |
| C02 | C01 | C05 | C06 | 14.4° | 0.2° |
| C02 | C01 | C05 | C18 | 171.8° | 179.9° |
| C02 | C01 | N27 | C20 | 172.0° | 180.0° |
| C02 | C01 | N27 | H271 | 8.1° | 0.2° |
| C01 | C02 | O03 | H1 | 173.8° | 180.0° |
| C01 | C05 | C06 | C07 | 43.1° | 115.3° |
| C01 | C05 | C06 | C18 | 172.6° | 179.6° |
| C01 | C05 | C18 | C19 | 175.2° | 179.7° |
| C01 | C05 | C18 | C20 | 0.8° | 0.4° |
| C05 | C01 | N27 | C20 | 0.7° | 0.2° |
| C01 | C05 | C06 | C17 | 142.0° | 64.9° |
| C05 | C01 | N27 | H271 | 179.2° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | F09 | 177.1° | 179.5° |
| C06 | C07 | C08 | C10 | 1.0° | 0.5° |
| C07 | C06 | C17 | C16 | 2.1° | 0.2° |
| C07 | C06 | C05 | C17 | 174.9° | 179.8° |
| C07 | C06 | C05 | C18 | 129.5° | 64.4° |
| C07 | C06 | C17 | H171 | 177.9° | 179.8° |
| C07 | C08 | F09 | C10 | 178.2° | 180.0° |
| C07 | C08 | C10 | C11 | 179.6° | 180.0° |
| C07 | C08 | C10 | C16 | 0.8° | 0.2° |
| C08 | C07 | C06 | C05 | 177.7° | 179.7° |
| C08 | C07 | C06 | C17 | 2.5° | 0.5° |
| F09 | C08 | C10 | C11 | 2.3° | 0.0° |
| F09 | C08 | C10 | C16 | 178.8° | 179.8° |
| F09 | C08 | C07 | H071 | 2.9° | 0.2° |
| C08 | C10 | C11 | S12 | 93.6° | 90.0° |
| C08 | C10 | C11 | C16 | 178.7° | 179.8° |
| C08 | C10 | C16 | C17 | 1.2° | 0.0° |
| C10 | C08 | C07 | H071 | 178.9° | 179.8° |
| C08 | C10 | C11 | H111 | 146.1° | 150.0° |
| C08 | C10 | C11 | H112 | 26.6° | 30.0° |
| C08 | C10 | C16 | H161 | 178.8° | 180.0° |
| C11 | S12 | O13 | O14 | 121.5° | 125.0° |
| C11 | S12 | O13 | C15 | 116.6° | 110.1° |
| C11 | S12 | O14 | C15 | 115.5° | 110.0° |
| S12 | C11 | C10 | H111 | 120.3° | 120.0° |
| S12 | C11 | C10 | H112 | 120.3° | 120.0° |
| S12 | C11 | C10 | C16 | 87.6° | 89.8° |
| C11 | S12 | C15 | H151 | 180.0° | 60.1° |
| C11 | S12 | C15 | H152 | 60.0° | 60.0° |
| C11 | S12 | C15 | H153 | 60.0° | 180.0° |
| S12 | C11 | H111 | H112 | 119.1° | 120.0° |
| O13 | S12 | O14 | C15 | 121.4° | 125.0° |
| O13 | S12 | C11 | C10 | 53.3° | 65.5° |
| O13 | S12 | C15 | H151 | 62.2° | 54.4° |
| O13 | S12 | C15 | H152 | 57.8° | 174.5° |
| O13 | S12 | C15 | H153 | 177.8° | 65.5° |
| O13 | S12 | C11 | H111 | 67.0° | 54.5° |
| O13 | S12 | C11 | H112 | 173.6° | 174.5° |
| O14 | S12 | C11 | C10 | 178.8° | 65.5° |
| O14 | S12 | C15 | H151 | 65.3° | 174.5° |
| O14 | S12 | C15 | H152 | 174.7° | 54.5° |
| O14 | S12 | C15 | H153 | 54.7° | 65.6° |
| O14 | S12 | C11 | H111 | 60.9° | 174.4° |
| O14 | S12 | C11 | H112 | 58.5° | 54.5° |
| C15 | S12 | C11 | C10 | 63.0° | 180.0° |
| S12 | C15 | H151 | H152 | 120.0° | 120.0° |
| S12 | C15 | H151 | H153 | 120.0° | 119.9° |
| S12 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | S12 | C11 | H111 | 176.7° | 60.0° |
| C15 | S12 | C11 | H112 | 57.3° | 59.9° |
| C11 | C10 | C16 | C17 | 179.9° | 179.7° |
| C10 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | C10 | C16 | H161 | 0.0° | 0.2° |
| C10 | C16 | C17 | H161 | 180.0° | 180.0° |
| C10 | C16 | C17 | C06 | 0.3° | 0.0° |
| C10 | C16 | C17 | H171 | 179.7° | 180.0° |
| C16 | C10 | C11 | H111 | 32.7° | 30.2° |
| C16 | C10 | C11 | H112 | 152.1° | 150.3° |
| C16 | C17 | C06 | C05 | 176.9° | 180.0° |
| C16 | C17 | C06 | H171 | 180.0° | 180.0° |
| C06 | C05 | C18 | C19 | 1.5° | 0.0° |
| C06 | C05 | C18 | C20 | 174.5° | 179.9° |
| C06 | C05 | C01 | N27 | 173.9° | 179.9° |
| C05 | C06 | C17 | H171 | 3.1° | 0.0° |
| C05 | C06 | C07 | H071 | 2.3° | 0.0° |
| C05 | C18 | C19 | C20 | 175.2° | 179.9° |
| C05 | C18 | C20 | C21 | 178.4° | 179.9° |
| C05 | C18 | C20 | N27 | 1.3° | 0.2° |
| C18 | C05 | C01 | N27 | 0.1° | 0.4° |
| C18 | C05 | C06 | C17 | 45.4° | 115.4° |
| C05 | C18 | C19 | H192 | 87.6° | 90.0° |
| C05 | C18 | C19 | H193 | 152.4° | 30.0° |
| C05 | C18 | C19 | H191 | 32.4° | 150.0° |
| C19 | C18 | C20 | C21 | 2.4° | 0.1° |
| C19 | C18 | C20 | N27 | 174.7° | 179.8° |
| C18 | C19 | H192 | H193 | 120.0° | 120.1° |
| C18 | C19 | H192 | H191 | 120.0° | 120.0° |
| C18 | C19 | H193 | H191 | 120.0° | 120.0° |
| C18 | C20 | C21 | C22 | 41.5° | 44.7° |
| C18 | C20 | C21 | N27 | 176.8° | 179.7° |
| C18 | C20 | N27 | C01 | 1.3° | 0.0° |
| C18 | C20 | C21 | C26 | 139.5° | 135.0° |
| C20 | C18 | C19 | H192 | 87.6° | 90.0° |
| C20 | C18 | C19 | H193 | 32.4° | 150.0° |
| C20 | C18 | C19 | H191 | 152.4° | 30.0° |
| C18 | C20 | N27 | H271 | 178.7° | 179.8° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.5° | 0.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.3° |
| C22 | C21 | C20 | C26 | 179.0° | 179.7° |
| C22 | C21 | C20 | N27 | 141.7° | 135.0° |
| C22 | C21 | C26 | H261 | 180.0° | 179.7° |
| C21 | C22 | C23 | H231 | 177.5° | 179.7° |
| C22 | C23 | C24 | H231 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 1.5° | 0.3° |
| C23 | C22 | C21 | C20 | 179.2° | 179.9° |
| C23 | C22 | C21 | C26 | 1.7° | 0.3° |
| C22 | C23 | C24 | H241 | 178.5° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C24 | C23 | C22 | H221 | 177.5° | 179.9° |
| C23 | C24 | C25 | H251 | 179.7° | 179.7° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 1.1° | 0.0° |
| C24 | C25 | C26 | H261 | 178.9° | 180.0° |
| C25 | C24 | C23 | H231 | 178.5° | 180.0° |
| C25 | C26 | C21 | C20 | 179.0° | 180.0° |
| C25 | C26 | C21 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 179.7° | 180.0° |
| C21 | C20 | N27 | C01 | 178.7° | 179.7° |
| C20 | C21 | C22 | H221 | 0.8° | 0.1° |
| C20 | C21 | C26 | H261 | 0.9° | 0.1° |
| C21 | C20 | N27 | H271 | 1.3° | 0.1° |
| C20 | N27 | C01 | H271 | 180.0° | 179.8° |
| N27 | C20 | C21 | C26 | 37.3° | 45.4° |
| C17 | C06 | C07 | H071 | 177.5° | 179.8° |
| C06 | C17 | C16 | H161 | 179.7° | 180.0° |
| C26 | C21 | C22 | H221 | 178.3° | 179.7° |
| C21 | C26 | C25 | H251 | 178.9° | 180.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H171 | C17 | C16 | H161 | 0.3° | 0.0° |
| H221 | C22 | C23 | H231 | 2.5° | 0.3° |
| H241 | C24 | C23 | H231 | 1.5° | 0.3° |
| H241 | C24 | C25 | H251 | 0.3° | 0.0° |
| H261 | C26 | C25 | H251 | 1.1° | 0.0° |
| H192 | C19 | H193 | H191 | 120.0° | 119.9° |
