A1JWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| F15 | S14 | sing | 1.61Å | 1.63Å | |
| C08 | N07 | sing | 1.40Å | 1.48Å | |
| C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S14 | sing | 1.81Å | 1.83Å | |
| O01 | C02 | doub | 1.22Å | 1.24Å | |
| N07 | C06 | sing | 1.47Å | 1.48Å | |
| F18 | S14 | sing | 1.61Å | 1.62Å | |
| F19 | S14 | sing | 1.61Å | 1.61Å | |
| C06 | C05 | sing | 1.51Å | 1.56Å | |
| S14 | F16 | sing | 1.61Å | 1.62Å | |
| S14 | F17 | sing | 1.61Å | 1.62Å | |
| C02 | O03 | sing | 1.35Å | 1.27Å | |
| C02 | C04 | sing | 1.47Å | 1.54Å | |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | N20 | sing | 1.34Å | 1.34Å | Aromatic |
| C04 | C23 | sing | 1.42Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.46Å | 1.47Å | |
| N20 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.40Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 119.4° | 120.1° |
| C10 | C09 | C08 | 121.1° | 119.9° |
| C09 | C10 | H101 | 120.3° | 120.0° |
| C10 | C09 | H091 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C11 | C10 | H101 | 120.3° | 119.9° |
| C10 | C11 | H111 | 120.4° | 120.0° |
| C09 | C08 | N07 | 119.2° | 120.1° |
| C09 | C08 | C13 | 119.3° | 119.8° |
| C08 | C09 | H091 | 119.4° | 120.1° |
| C11 | C12 | C13 | 121.7° | 120.1° |
| C11 | C12 | S14 | 119.6° | 119.9° |
| C12 | C11 | H111 | 120.4° | 119.9° |
| F15 | S14 | C12 | 89.9° | 90.0° |
| F15 | S14 | F18 | 70.8° | 90.0° |
| F15 | S14 | F19 | 131.1° | 90.0° |
| F15 | S14 | F16 | 90.3° | 90.0° |
| F15 | S14 | F17 | 134.0° | 180.0° |
| N07 | C08 | C13 | 121.5° | 120.1° |
| C08 | N07 | C06 | 124.2° | 120.0° |
| C08 | N07 | H071 | 105.7° | 120.0° |
| C08 | C13 | C12 | 119.2° | 119.9° |
| C08 | C13 | H131 | 120.4° | 120.0° |
| C13 | C12 | S14 | 118.7° | 120.0° |
| C12 | C13 | H131 | 120.4° | 120.0° |
| C12 | S14 | F18 | 136.0° | 180.0° |
| C12 | S14 | F19 | 74.3° | 90.0° |
| C12 | S14 | F16 | 84.0° | 90.0° |
| C12 | S14 | F17 | 130.0° | 90.0° |
| O01 | C02 | O03 | 119.3° | 120.0° |
| O01 | C02 | C04 | 115.5° | 120.0° |
| N07 | C06 | C05 | 108.9° | 109.5° |
| N07 | C06 | H061 | 109.6° | 109.4° |
| N07 | C06 | H062 | 109.6° | 109.5° |
| C06 | N07 | H071 | 105.7° | 120.0° |
| F18 | S14 | F19 | 89.0° | 90.0° |
| F18 | S14 | F16 | 133.2° | 90.0° |
| F18 | S14 | F17 | 88.1° | 90.0° |
| F19 | S14 | F16 | 131.8° | 180.0° |
| F19 | S14 | F17 | 87.0° | 90.0° |
| C06 | C05 | C04 | 128.0° | 126.3° |
| C06 | C05 | N20 | 125.7° | 126.2° |
| C05 | C06 | H061 | 109.6° | 109.4° |
| C05 | C06 | H062 | 109.6° | 109.5° |
| F16 | S14 | F17 | 74.9° | 90.0° |
| O03 | C02 | C04 | 125.2° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 126.2° | 126.5° |
| C02 | C04 | C23 | 127.4° | 126.4° |
| C04 | C05 | N20 | 106.3° | 107.5° |
| C05 | C04 | C23 | 106.4° | 107.1° |
| C05 | N20 | C21 | 128.3° | 125.7° |
| C05 | N20 | N22 | 110.4° | 108.6° |
| C04 | C23 | N22 | 108.6° | 107.8° |
| C04 | C23 | O24 | 128.1° | 126.1° |
| C21 | N20 | N22 | 121.3° | 125.7° |
| N20 | C21 | H212 | 109.5° | 109.5° |
| N20 | C21 | H211 | 109.5° | 109.5° |
| N20 | C21 | H213 | 109.4° | 109.5° |
| N20 | N22 | C23 | 108.3° | 108.9° |
| N22 | C23 | O24 | 123.3° | 126.1° |
| C23 | O24 | H241 | 109.5° | 114.0° |
| H212 | C21 | H211 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C09 | C08 | N07 | 179.7° | 179.9° |
| C10 | C09 | C08 | C13 | 1.5° | 0.0° |
| C09 | C10 | C11 | H111 | 179.4° | 179.9° |
| C11 | C10 | C09 | C08 | 0.7° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | S14 | 179.8° | 180.0° |
| C11 | C10 | C09 | H091 | 179.3° | 180.0° |
| C09 | C08 | N07 | C13 | 178.2° | 179.9° |
| C09 | C08 | C13 | C12 | 2.2° | 0.0° |
| C09 | C08 | N07 | C06 | 110.0° | 0.1° |
| C08 | C09 | C10 | H101 | 179.3° | 179.7° |
| C09 | C08 | C13 | H131 | 177.7° | 180.0° |
| C09 | C08 | N07 | H071 | 12.0° | 180.0° |
| C11 | C12 | S14 | F15 | 16.2° | 45.0° |
| C11 | C12 | C13 | C08 | 2.2° | 0.0° |
| C11 | C12 | C13 | S14 | 178.4° | 180.0° |
| C11 | C12 | S14 | F18 | 45.3° | 120.5° |
| C11 | C12 | S14 | F19 | 116.8° | 45.0° |
| C11 | C12 | S14 | F16 | 106.6° | 135.0° |
| C11 | C12 | S14 | F17 | 171.0° | 135.0° |
| C12 | C11 | C10 | H101 | 179.5° | 179.7° |
| C11 | C12 | C13 | H131 | 177.8° | 180.0° |
| F15 | S14 | C12 | C13 | 162.2° | 135.0° |
| F15 | S14 | C12 | F18 | 61.5° | 165.5° |
| F15 | S14 | C12 | F19 | 133.1° | 90.0° |
| F15 | S14 | C12 | F16 | 90.4° | 90.0° |
| F15 | S14 | C12 | F17 | 154.8° | 180.0° |
| F15 | S14 | F18 | F19 | 134.6° | 90.0° |
| F15 | S14 | F18 | F16 | 71.4° | 90.0° |
| F15 | S14 | F18 | F17 | 138.4° | 180.0° |
| F15 | S14 | F19 | F16 | 142.2° | 141.2° |
| F15 | S14 | F19 | F17 | 151.2° | 180.0° |
| F15 | S14 | F16 | F17 | 135.9° | 180.0° |
| N07 | C08 | C13 | C12 | 179.6° | 180.0° |
| C08 | N07 | C06 | H071 | 122.0° | 179.9° |
| C08 | N07 | C06 | C05 | 159.9° | 180.0° |
| N07 | C08 | C13 | H131 | 0.4° | 0.1° |
| C08 | N07 | C06 | H061 | 40.0° | 60.1° |
| C08 | N07 | C06 | H062 | 80.2° | 60.0° |
| N07 | C08 | C09 | H091 | 0.3° | 0.0° |
| C08 | C13 | C12 | H131 | 180.0° | 180.0° |
| C08 | C13 | C12 | S14 | 179.4° | 180.0° |
| C13 | C08 | N07 | C06 | 71.9° | 180.0° |
| C13 | C08 | C09 | H091 | 178.5° | 180.0° |
| C13 | C08 | N07 | H071 | 166.1° | 0.1° |
| C13 | C12 | S14 | F18 | 136.2° | 59.5° |
| C13 | C12 | S14 | F19 | 64.7° | 135.0° |
| C13 | C12 | S14 | F16 | 71.9° | 45.0° |
| C13 | C12 | S14 | F17 | 7.4° | 45.0° |
| C13 | C12 | C11 | H111 | 178.6° | 179.9° |
| C12 | S14 | F18 | F19 | 66.0° | 75.5° |
| C12 | S14 | F18 | F16 | 140.0° | 104.5° |
| C12 | S14 | F18 | F17 | 153.0° | 14.6° |
| C12 | S14 | F19 | F16 | 66.6° | 128.8° |
| C12 | S14 | F19 | F17 | 133.1° | 90.0° |
| C12 | S14 | F16 | F17 | 134.3° | 90.0° |
| S14 | C12 | C13 | H131 | 0.6° | 0.0° |
| S14 | C12 | C11 | H111 | 0.2° | 0.1° |
| O01 | C02 | O03 | C04 | 178.6° | 180.0° |
| O01 | C02 | C04 | C05 | 4.1° | 89.6° |
| O01 | C02 | C04 | C23 | 174.4° | 90.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| N07 | C06 | C05 | H061 | 119.9° | 119.9° |
| N07 | C06 | C05 | H062 | 120.0° | 120.1° |
| N07 | C06 | C05 | C04 | 155.3° | 89.9° |
| N07 | C06 | C05 | N20 | 24.6° | 90.0° |
| N07 | C06 | H061 | H062 | 120.3° | 120.0° |
| F18 | S14 | F19 | F16 | 154.7° | 51.2° |
| F18 | S14 | F19 | F17 | 88.1° | 90.0° |
| F18 | S14 | F16 | F17 | 72.4° | 90.0° |
| F19 | S14 | F16 | F17 | 71.6° | 38.8° |
| C06 | C05 | C04 | C02 | 0.5° | 0.1° |
| C06 | C05 | C04 | N20 | 179.9° | 180.0° |
| C06 | C05 | C04 | C23 | 179.2° | 179.7° |
| C06 | C05 | N20 | C21 | 0.3° | 0.0° |
| C06 | C05 | N20 | N22 | 179.3° | 179.9° |
| C05 | C06 | H061 | H062 | 120.2° | 120.0° |
| C05 | C06 | N07 | H071 | 78.1° | 0.1° |
| O03 | C02 | C04 | C05 | 177.3° | 90.4° |
| O03 | C02 | C04 | C23 | 4.2° | 90.1° |
| C02 | C04 | C05 | C23 | 178.8° | 179.6° |
| C02 | C04 | C05 | N20 | 179.6° | 179.9° |
| C02 | C04 | C23 | N22 | 179.4° | 180.0° |
| C02 | C04 | C23 | O24 | 0.9° | 0.0° |
| C04 | C02 | O03 | H1 | 178.6° | 179.9° |
| C04 | C05 | N20 | C21 | 179.7° | 179.9° |
| C04 | C05 | N20 | N22 | 0.8° | 0.2° |
| C05 | C04 | C23 | N22 | 0.6° | 0.3° |
| C05 | C04 | C23 | O24 | 179.7° | 179.7° |
| C04 | C05 | C06 | H061 | 84.8° | 30.0° |
| C04 | C05 | C06 | H062 | 35.3° | 150.0° |
| N20 | C05 | C04 | C23 | 0.8° | 0.3° |
| C05 | N20 | C21 | N22 | 178.9° | 179.9° |
| C05 | N20 | N22 | C23 | 0.4° | 0.0° |
| C05 | N20 | C21 | H212 | 178.8° | 90.0° |
| C05 | N20 | C21 | H211 | 61.1° | 150.0° |
| C05 | N20 | C21 | H213 | 58.8° | 30.0° |
| N20 | C05 | C06 | H061 | 95.3° | 150.0° |
| N20 | C05 | C06 | H062 | 144.6° | 30.1° |
| C04 | C23 | N22 | N20 | 0.2° | 0.2° |
| C04 | C23 | N22 | O24 | 179.7° | 180.0° |
| C04 | C23 | O24 | H241 | 179.7° | 90.0° |
| C21 | N20 | N22 | C23 | 179.4° | 179.9° |
| N20 | C21 | H212 | H211 | 120.0° | 120.0° |
| N20 | C21 | H212 | H213 | 120.0° | 120.1° |
| N20 | C21 | H211 | H213 | 120.0° | 120.0° |
| N20 | N22 | C23 | O24 | 179.9° | 179.8° |
| N22 | N20 | C21 | H212 | 0.0° | 89.8° |
| N22 | N20 | C21 | H211 | 120.0° | 30.1° |
| N22 | N20 | C21 | H213 | 120.0° | 150.1° |
| N22 | C23 | O24 | H241 | 0.0° | 90.0° |
| H101 | C10 | C09 | H091 | 0.7° | 0.3° |
| H101 | C10 | C11 | H111 | 0.6° | 0.3° |
| H212 | C21 | H211 | H213 | 120.0° | 119.9° |
| H061 | C06 | N07 | H071 | 162.0° | 120.0° |
| H062 | C06 | N07 | H071 | 41.8° | 120.0° |
