A1JFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.28Å | |
| O03 | C02 | sing | 1.35Å | 1.26Å | |
| C04 | C02 | sing | 1.42Å | 1.50Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| S11 | C10 | sing | 1.81Å | 1.82Å | |
| C12 | S11 | sing | 1.81Å | 1.80Å | |
| O13 | S11 | doub | 1.42Å | 1.46Å | |
| O14 | S11 | doub | 1.42Å | 1.47Å | |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C15 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| F16 | C15 | sing | 1.35Å | 1.36Å | |
| C17 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.51Å | |
| C18 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C21 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.52Å | |
| N28 | C21 | sing | 1.36Å | 1.34Å | Aromatic |
| C04 | N28 | sing | 1.38Å | 1.31Å | Aromatic |
| C06 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | 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) |
| O01 | C02 | O03 | 122.3° | 120.0° |
| O01 | C02 | C04 | 117.4° | 120.0° |
| O03 | C02 | C04 | 119.6° | 120.0° |
| C02 | O03 | H1 | 109.5° | 114.0° |
| C02 | C04 | C05 | 129.4° | 126.2° |
| C02 | C04 | N28 | 120.9° | 126.2° |
| C04 | C05 | C06 | 124.6° | 126.5° |
| C04 | C05 | C18 | 106.6° | 107.0° |
| C05 | C04 | N28 | 109.4° | 107.6° |
| C06 | C07 | C08 | 120.9° | 119.9° |
| C07 | C06 | C05 | 125.4° | 120.1° |
| C07 | C06 | C17 | 118.5° | 119.7° |
| C06 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | C09 | 120.9° | 120.2° |
| C08 | C07 | H071 | 119.6° | 120.1° |
| C07 | C08 | H081 | 119.5° | 119.9° |
| C08 | C09 | C10 | 120.3° | 119.9° |
| C08 | C09 | C15 | 118.5° | 120.2° |
| C09 | C08 | H081 | 119.6° | 119.9° |
| C10 | S11 | C12 | 107.9° | 101.9° |
| C10 | S11 | O13 | 110.5° | 108.6° |
| C10 | S11 | O14 | 112.6° | 108.6° |
| S11 | C10 | C09 | 112.1° | 109.5° |
| S11 | C10 | H102 | 108.8° | 109.5° |
| S11 | C10 | H101 | 108.8° | 109.5° |
| C12 | S11 | O13 | 108.0° | 108.6° |
| C12 | S11 | O14 | 108.5° | 108.6° |
| S11 | C12 | H123 | 109.5° | 109.5° |
| S11 | C12 | H121 | 109.5° | 109.5° |
| S11 | C12 | H122 | 109.5° | 109.5° |
| O13 | S11 | O14 | 109.3° | 119.2° |
| C10 | C09 | C15 | 121.1° | 119.9° |
| C09 | C10 | H102 | 108.8° | 109.5° |
| C09 | C10 | H101 | 108.8° | 109.5° |
| C09 | C15 | F16 | 120.4° | 120.0° |
| C09 | C15 | C17 | 120.4° | 120.1° |
| F16 | C15 | C17 | 119.2° | 120.0° |
| C15 | C17 | C06 | 120.6° | 119.9° |
| C15 | C17 | H171 | 119.7° | 120.1° |
| C06 | C05 | C18 | 128.5° | 126.5° |
| C05 | C06 | C17 | 115.7° | 120.2° |
| C05 | C18 | C19 | 128.5° | 126.1° |
| C05 | C18 | C21 | 105.3° | 107.8° |
| C20 | C19 | C18 | 111.3° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.4° |
| C20 | C19 | H191 | 109.0° | 109.5° |
| C20 | C19 | H192 | 109.0° | 109.5° |
| C19 | C18 | C21 | 126.2° | 126.1° |
| C18 | C19 | H191 | 109.0° | 109.5° |
| C18 | C19 | H192 | 109.0° | 109.4° |
| C18 | C21 | C22 | 130.7° | 125.5° |
| C18 | C21 | N28 | 109.0° | 108.9° |
| C22 | C23 | C24 | 119.0° | 119.9° |
| C23 | C22 | C21 | 123.4° | 120.2° |
| C23 | C22 | C27 | 119.8° | 119.7° |
| C22 | C23 | H231 | 120.5° | 120.0° |
| C23 | C24 | C25 | 121.4° | 120.1° |
| C23 | C24 | H241 | 119.3° | 119.9° |
| C24 | C23 | H231 | 120.5° | 120.1° |
| C24 | C25 | C26 | 118.5° | 120.3° |
| C25 | C24 | H241 | 119.3° | 119.9° |
| C24 | C25 | H251 | 120.8° | 119.8° |
| C25 | C26 | C27 | 120.9° | 120.1° |
| C25 | C26 | H261 | 119.6° | 120.0° |
| C26 | C25 | H251 | 120.8° | 119.8° |
| C26 | C27 | C22 | 120.4° | 119.9° |
| C27 | C26 | H261 | 119.5° | 119.9° |
| C26 | C27 | H271 | 119.8° | 120.1° |
| C22 | C21 | N28 | 120.2° | 125.6° |
| C21 | C22 | C27 | 116.8° | 120.1° |
| C21 | N28 | C04 | 109.6° | 108.8° |
| C21 | N28 | H281 | 125.2° | 125.6° |
| C04 | N28 | H281 | 125.2° | 125.6° |
| C06 | C17 | H171 | 119.7° | 120.0° |
| C22 | C27 | H271 | 119.8° | 120.0° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H123 | C12 | H121 | 109.4° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 170.5° | 180.0° |
| O01 | C02 | C04 | C05 | 32.6° | 0.3° |
| O01 | C02 | C04 | N28 | 141.1° | 179.9° |
| O01 | C02 | O03 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | C05 | 156.4° | 179.7° |
| O03 | C02 | C04 | N28 | 29.9° | 0.1° |
| C02 | C04 | C05 | N28 | 174.3° | 179.7° |
| C02 | C04 | C05 | C06 | 12.4° | 0.0° |
| C02 | C04 | C05 | C18 | 174.0° | 179.9° |
| C02 | C04 | N28 | C21 | 173.6° | 180.0° |
| C02 | C04 | N28 | H281 | 6.4° | 0.4° |
| C04 | C02 | O03 | H1 | 170.6° | 179.9° |
| C04 | C05 | C06 | C07 | 143.4° | 115.0° |
| C04 | C05 | C06 | C18 | 172.1° | 179.9° |
| C04 | C05 | C18 | C19 | 177.9° | 179.6° |
| C04 | C05 | C18 | C21 | 0.8° | 0.4° |
| C05 | C04 | N28 | C21 | 1.3° | 0.3° |
| C04 | C05 | C06 | C17 | 43.9° | 65.0° |
| C05 | C04 | N28 | H281 | 178.7° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 3.3° | 0.0° |
| C07 | C06 | C17 | C15 | 3.9° | 0.1° |
| C07 | C06 | C05 | C17 | 172.7° | 180.0° |
| C07 | C06 | C05 | C18 | 44.5° | 64.9° |
| C07 | C06 | C17 | H171 | 176.1° | 180.0° |
| C06 | C07 | C08 | H081 | 176.7° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.7° | 180.0° |
| C07 | C08 | C09 | C15 | 1.2° | 0.0° |
| C08 | C07 | C06 | C05 | 177.1° | 180.0° |
| C08 | C07 | C06 | C17 | 4.6° | 0.0° |
| C08 | C09 | C10 | S11 | 87.0° | 90.0° |
| C08 | C09 | C10 | C15 | 179.1° | 180.0° |
| C08 | C09 | C15 | F16 | 179.6° | 179.8° |
| C08 | C09 | C15 | C17 | 0.6° | 0.0° |
| C08 | C09 | C10 | H102 | 33.4° | 30.0° |
| C08 | C09 | C10 | H101 | 152.6° | 150.0° |
| C09 | C08 | C07 | H071 | 176.7° | 180.0° |
| C10 | S11 | C12 | O13 | 119.4° | 114.5° |
| C10 | S11 | C12 | O14 | 122.2° | 114.5° |
| C10 | S11 | O13 | O14 | 124.4° | 125.0° |
| S11 | C10 | C09 | H102 | 120.4° | 120.0° |
| S11 | C10 | C09 | H101 | 120.4° | 120.0° |
| S11 | C10 | C09 | C15 | 92.1° | 90.0° |
| S11 | C10 | H102 | H101 | 118.8° | 120.0° |
| C10 | S11 | C12 | H123 | 180.0° | 180.0° |
| C10 | S11 | C12 | H121 | 60.0° | 60.0° |
| C10 | S11 | C12 | H122 | 60.0° | 60.0° |
| C12 | S11 | O13 | O14 | 117.8° | 124.9° |
| C12 | S11 | C10 | C09 | 56.6° | 180.0° |
| C12 | S11 | C10 | H102 | 177.0° | 60.0° |
| C12 | S11 | C10 | H101 | 63.8° | 60.0° |
| S11 | C12 | H123 | H121 | 120.0° | 120.0° |
| S11 | C12 | H123 | H122 | 120.0° | 120.0° |
| S11 | C12 | H121 | H122 | 120.0° | 120.0° |
| O13 | S11 | C10 | C09 | 61.2° | 65.5° |
| O13 | S11 | C10 | H102 | 59.2° | 174.5° |
| O13 | S11 | C10 | H101 | 178.4° | 54.5° |
| O13 | S11 | C12 | H123 | 60.6° | 65.5° |
| O13 | S11 | C12 | H121 | 59.4° | 174.5° |
| O13 | S11 | C12 | H122 | 179.4° | 54.6° |
| O14 | S11 | C10 | C09 | 176.2° | 65.5° |
| O14 | S11 | C10 | H102 | 63.3° | 54.5° |
| O14 | S11 | C10 | H101 | 55.8° | 174.5° |
| O14 | S11 | C12 | H123 | 57.8° | 65.5° |
| O14 | S11 | C12 | H121 | 177.8° | 54.5° |
| O14 | S11 | C12 | H122 | 62.2° | 174.5° |
| C10 | C09 | C15 | F16 | 0.5° | 0.2° |
| C10 | C09 | C15 | C17 | 179.7° | 180.0° |
| C09 | C10 | H102 | H101 | 118.8° | 120.0° |
| C10 | C09 | C08 | H081 | 0.3° | 0.0° |
| C09 | C15 | F16 | C17 | 179.8° | 179.8° |
| C09 | C15 | C17 | C06 | 2.0° | 0.1° |
| C15 | C09 | C10 | H102 | 147.5° | 150.0° |
| C15 | C09 | C10 | H101 | 28.3° | 30.0° |
| C09 | C15 | C17 | H171 | 178.0° | 180.0° |
| C15 | C09 | C08 | H081 | 178.8° | 180.0° |
| F16 | C15 | C17 | C06 | 178.2° | 179.7° |
| F16 | C15 | C17 | H171 | 1.8° | 0.2° |
| C15 | C17 | C06 | C05 | 177.2° | 179.9° |
| C15 | C17 | C06 | H171 | 180.0° | 179.9° |
| C06 | C05 | C18 | C19 | 4.7° | 0.3° |
| C06 | C05 | C18 | C21 | 174.0° | 179.7° |
| C06 | C05 | C04 | N28 | 173.3° | 179.6° |
| C05 | C06 | C17 | H171 | 2.8° | 0.0° |
| C05 | C06 | C07 | H071 | 2.9° | 0.1° |
| C05 | C18 | C19 | C20 | 87.2° | 95.1° |
| C05 | C18 | C19 | C21 | 178.5° | 180.0° |
| C05 | C18 | C21 | C22 | 177.6° | 180.0° |
| C05 | C18 | C21 | N28 | 1.6° | 0.2° |
| C18 | C05 | C04 | N28 | 0.3° | 0.4° |
| C18 | C05 | C06 | C17 | 128.2° | 115.1° |
| C05 | C18 | C19 | H191 | 152.5° | 24.9° |
| C05 | C18 | C19 | H192 | 33.1° | 144.8° |
| C20 | C19 | C18 | H191 | 120.3° | 120.0° |
| C20 | C19 | C18 | H192 | 120.3° | 120.0° |
| C20 | C19 | C18 | C21 | 94.3° | 84.9° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 119.9° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 119.1° | 120.1° |
| C19 | C18 | C21 | C22 | 1.1° | 0.0° |
| C19 | C18 | C21 | N28 | 177.2° | 179.7° |
| C18 | C19 | C20 | H201 | 180.0° | 65.0° |
| C18 | C19 | C20 | H203 | 60.0° | 55.0° |
| C18 | C19 | C20 | H202 | 60.0° | 175.1° |
| C18 | C19 | H191 | H192 | 119.2° | 119.9° |
| C18 | C21 | C22 | C23 | 40.4° | 47.8° |
| C18 | C21 | C22 | N28 | 175.7° | 179.7° |
| C18 | C21 | N28 | C04 | 1.8° | 0.1° |
| C18 | C21 | C22 | C27 | 138.1° | 131.9° |
| C21 | C18 | C19 | H191 | 26.0° | 155.1° |
| C21 | C18 | C19 | H192 | 145.4° | 35.1° |
| C18 | C21 | N28 | H281 | 178.2° | 179.6° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C23 | C22 | C27 | C26 | 1.4° | 0.3° |
| C23 | C22 | C21 | C27 | 178.5° | 179.7° |
| C23 | C22 | C21 | N28 | 144.0° | 131.9° |
| C22 | C23 | C24 | H241 | 179.3° | 180.0° |
| C23 | C22 | C27 | H271 | 178.6° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.9° | 0.2° |
| C24 | C23 | C22 | C21 | 179.4° | 180.0° |
| C24 | C23 | C22 | C27 | 1.0° | 0.3° |
| C23 | C24 | C25 | H251 | 178.1° | 179.7° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.4° | 0.2° |
| C24 | C25 | C26 | H261 | 178.6° | 180.0° |
| C25 | C24 | C23 | H231 | 179.3° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C25 | C26 | C27 | C22 | 0.2° | 0.0° |
| C26 | C25 | C24 | H241 | 178.1° | 179.8° |
| C25 | C26 | C27 | H271 | 179.8° | 180.0° |
| C26 | C27 | C22 | C21 | 180.0° | 180.0° |
| C26 | C27 | C22 | H271 | 180.0° | 180.0° |
| C27 | C26 | C25 | H251 | 178.6° | 179.7° |
| C22 | C21 | N28 | C04 | 178.4° | 179.7° |
| C21 | C22 | C23 | H231 | 0.6° | 0.1° |
| C21 | C22 | C27 | H271 | 0.0° | 0.0° |
| C22 | C21 | N28 | H281 | 1.6° | 0.1° |
| C21 | N28 | C04 | H281 | 180.0° | 179.6° |
| N28 | C21 | C22 | C27 | 37.6° | 48.4° |
| C17 | C06 | C07 | H071 | 175.5° | 179.9° |
| C22 | C27 | C26 | H261 | 179.8° | 179.7° |
| C27 | C22 | C23 | H231 | 179.0° | 179.8° |
| H201 | C20 | H203 | H202 | 120.0° | 120.0° |
| H201 | C20 | C19 | H191 | 59.7° | 55.0° |
| H201 | C20 | C19 | H192 | 59.7° | 175.1° |
| H203 | C20 | C19 | H191 | 60.2° | 175.0° |
| H203 | C20 | C19 | H192 | 179.7° | 65.0° |
| H202 | C20 | C19 | H191 | 179.8° | 64.9° |
| H202 | C20 | C19 | H192 | 60.3° | 55.1° |
| H241 | C24 | C23 | H231 | 0.7° | 0.0° |
| H241 | C24 | C25 | H251 | 1.9° | 0.3° |
| H261 | C26 | C25 | H251 | 1.4° | 0.1° |
| H261 | C26 | C27 | H271 | 0.2° | 0.3° |
| H071 | C07 | C08 | H081 | 3.3° | 0.0° |
| H123 | C12 | H121 | H122 | 120.0° | 119.9° |






