A1JGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.35Å | |
| N12 | C11 | sing | 1.40Å | 1.40Å | |
| C13 | O14 | doub | 1.21Å | 1.20Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.56Å | |
| C21 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | S20 | sing | 1.76Å | 1.75Å | Aromatic |
| C22 | C18 | sing | 1.45Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.20Å | |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C02 | N15 | sing | 1.35Å | 1.48Å | |
| C03 | C04 | sing | 1.53Å | 1.15Å | |
| C03 | C05 | sing | 1.51Å | 1.66Å | |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.45Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.44Å | Aromatic |
| C08 | F09 | sing | 1.35Å | 1.39Å | |
| N15 | C16 | sing | 1.47Å | 1.42Å | |
| C18 | C19 | doub | 1.32Å | 1.38Å | Aromatic |
| C19 | S20 | sing | 1.75Å | 1.76Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C04 | C13 | sing | 1.51Å | 1.81Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C10 | C11 | 119.9° | 119.8° |
| C10 | C08 | C07 | 119.1° | 120.1° |
| C10 | C08 | F09 | 118.0° | 119.9° |
| C08 | C10 | H101 | 120.1° | 120.1° |
| C10 | C11 | N12 | 117.6° | 120.2° |
| C10 | C11 | C05 | 121.9° | 119.9° |
| C11 | C10 | H101 | 120.1° | 120.1° |
| C13 | N12 | C11 | 122.0° | 120.4° |
| N12 | C13 | O14 | 118.5° | 119.6° |
| C13 | N12 | H121 | 119.0° | 119.8° |
| N12 | C13 | C04 | 113.7° | 120.8° |
| N12 | C11 | C05 | 120.5° | 120.0° |
| C11 | N12 | H121 | 119.0° | 119.8° |
| O14 | C13 | C04 | 127.8° | 119.6° |
| C16 | C17 | C18 | 127.9° | 109.5° |
| C17 | C16 | N15 | 113.2° | 109.5° |
| C16 | C17 | H171 | 104.7° | 109.4° |
| C16 | C17 | H172 | 104.7° | 109.5° |
| C17 | C16 | H162 | 108.5° | 109.4° |
| C17 | C16 | H161 | 108.5° | 109.4° |
| C17 | C18 | C22 | 118.5° | 122.6° |
| C17 | C18 | C19 | 127.4° | 122.5° |
| C18 | C17 | H171 | 104.7° | 109.5° |
| C18 | C17 | H172 | 104.7° | 109.5° |
| C22 | C21 | C26 | 119.8° | 119.7° |
| C22 | C21 | S20 | 107.4° | 109.7° |
| C21 | C22 | C18 | 115.7° | 111.8° |
| C21 | C22 | C23 | 119.2° | 118.9° |
| C26 | C21 | S20 | 132.8° | 130.5° |
| C21 | C26 | C25 | 120.3° | 120.2° |
| C21 | C26 | H261 | 119.8° | 119.9° |
| C21 | S20 | C19 | 95.0° | 92.2° |
| C18 | C22 | C23 | 125.1° | 129.3° |
| C22 | C18 | C19 | 113.9° | 114.9° |
| C22 | C23 | C24 | 121.4° | 120.4° |
| C22 | C23 | H231 | 119.3° | 119.8° |
| C23 | C24 | C25 | 118.6° | 120.6° |
| C23 | C24 | H241 | 120.7° | 119.7° |
| C24 | C23 | H231 | 119.3° | 119.8° |
| C24 | C25 | C26 | 120.7° | 120.1° |
| C25 | C24 | H241 | 120.7° | 119.6° |
| C24 | C25 | H251 | 119.6° | 119.9° |
| C25 | C26 | H261 | 119.8° | 119.9° |
| C26 | C25 | H251 | 119.6° | 119.9° |
| O01 | C02 | C03 | 118.4° | 120.0° |
| O01 | C02 | N15 | 108.2° | 120.0° |
| C03 | C02 | N15 | 133.4° | 120.0° |
| C02 | C03 | C04 | 114.7° | 109.5° |
| C02 | C03 | C05 | 105.2° | 109.5° |
| C02 | C03 | H031 | 106.6° | 109.4° |
| C02 | N15 | C16 | 132.8° | 120.0° |
| C02 | N15 | H151 | 113.6° | 120.1° |
| C04 | C03 | C05 | 110.9° | 109.6° |
| C04 | C03 | H031 | 113.0° | 109.4° |
| C03 | C04 | H041 | 107.4° | 109.4° |
| C03 | C04 | H042 | 107.4° | 109.4° |
| C03 | C04 | C13 | 117.5° | 109.9° |
| C03 | C05 | C06 | 122.2° | 120.2° |
| C03 | C05 | C11 | 119.2° | 119.8° |
| C05 | C03 | H031 | 105.7° | 109.4° |
| C06 | C05 | C11 | 118.6° | 120.0° |
| C05 | C06 | C07 | 119.8° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.8° | 120.1° |
| C07 | C06 | H061 | 120.1° | 120.0° |
| C06 | C07 | H071 | 119.6° | 119.9° |
| C07 | C08 | F09 | 122.8° | 120.0° |
| C08 | C07 | H071 | 119.7° | 120.0° |
| C16 | N15 | H151 | 113.6° | 119.9° |
| N15 | C16 | H162 | 108.5° | 109.5° |
| N15 | C16 | H161 | 108.5° | 109.5° |
| C18 | C19 | S20 | 107.9° | 111.4° |
| C18 | C19 | H191 | 126.0° | 124.3° |
| S20 | C19 | H191 | 126.1° | 124.3° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.4° |
| H041 | C04 | C13 | 107.5° | 109.4° |
| H042 | C04 | C13 | 107.4° | 109.3° |
| H162 | C16 | H161 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C10 | C11 | H101 | 180.0° | 179.7° |
| C08 | C10 | C11 | N12 | 179.7° | 180.0° |
| C08 | C10 | C11 | C05 | 1.2° | 0.0° |
| C10 | C08 | C07 | C06 | 0.3° | 0.1° |
| C10 | C08 | C07 | F09 | 177.9° | 179.9° |
| C10 | C08 | C07 | H071 | 179.7° | 179.9° |
| C10 | C11 | N12 | C13 | 170.5° | 161.5° |
| C10 | C11 | N12 | C05 | 178.5° | 179.9° |
| C10 | C11 | C05 | C03 | 178.3° | 179.9° |
| C10 | C11 | C05 | C06 | 0.3° | 0.1° |
| C11 | C10 | C08 | C07 | 1.2° | 0.0° |
| C11 | C10 | C08 | F09 | 179.2° | 180.0° |
| C10 | C11 | N12 | H121 | 9.4° | 18.4° |
| C13 | N12 | C11 | H121 | 180.0° | 180.0° |
| N12 | C13 | O14 | C04 | 176.4° | 180.0° |
| N12 | C13 | C04 | C03 | 37.1° | 35.2° |
| C13 | N12 | C11 | C05 | 11.0° | 18.5° |
| N12 | C13 | C04 | H041 | 158.3° | 84.9° |
| N12 | C13 | C04 | H042 | 84.0° | 155.3° |
| C11 | N12 | C13 | O14 | 174.6° | 179.2° |
| N12 | C11 | C05 | C03 | 0.1° | 0.0° |
| N12 | C11 | C05 | C06 | 178.7° | 180.0° |
| N12 | C11 | C10 | H101 | 0.4° | 0.4° |
| C11 | N12 | C13 | C04 | 2.3° | 0.8° |
| O14 | C13 | C04 | C03 | 139.4° | 144.8° |
| O14 | C13 | N12 | H121 | 5.5° | 0.8° |
| O14 | C13 | C04 | H041 | 18.3° | 95.0° |
| O14 | C13 | C04 | H042 | 99.4° | 24.7° |
| C16 | C17 | C18 | H171 | 122.4° | 120.0° |
| C16 | C17 | C18 | H172 | 122.4° | 120.0° |
| C16 | C17 | C18 | C22 | 145.7° | 85.0° |
| C17 | C16 | N15 | C02 | 142.1° | 180.0° |
| C17 | C16 | N15 | H162 | 120.6° | 120.0° |
| C17 | C16 | N15 | H161 | 120.6° | 120.0° |
| C16 | C17 | C18 | C19 | 40.0° | 95.1° |
| C16 | C17 | H171 | H172 | 111.8° | 120.0° |
| C17 | C16 | N15 | H151 | 37.9° | 0.0° |
| C17 | C16 | H162 | H161 | 118.3° | 120.0° |
| C17 | C18 | C22 | C21 | 176.7° | 180.0° |
| C17 | C18 | C22 | C19 | 175.1° | 179.9° |
| C17 | C18 | C22 | C23 | 4.0° | 0.1° |
| C18 | C17 | C16 | N15 | 87.9° | 180.0° |
| C17 | C18 | C19 | S20 | 175.9° | 179.8° |
| C18 | C17 | H171 | H172 | 111.8° | 120.0° |
| C18 | C17 | C16 | H162 | 32.6° | 60.0° |
| C18 | C17 | C16 | H161 | 151.5° | 60.0° |
| C17 | C18 | C19 | H191 | 4.1° | 0.1° |
| C22 | C21 | C26 | S20 | 179.5° | 179.7° |
| C21 | C22 | C18 | C23 | 179.2° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C26 | C25 | 0.3° | 0.0° |
| C21 | C22 | C18 | C19 | 1.6° | 0.1° |
| C22 | C21 | S20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C26 | H261 | 179.6° | 180.0° |
| C21 | C22 | C23 | H231 | 179.7° | 179.9° |
| C26 | C21 | C22 | C18 | 179.3° | 179.9° |
| C26 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C26 | C25 | C24 | 0.5° | 0.0° |
| C21 | C26 | C25 | H261 | 180.0° | 180.0° |
| C26 | C21 | S20 | C19 | 179.8° | 180.0° |
| C21 | C26 | C25 | H251 | 179.5° | 180.0° |
| S20 | C21 | C22 | C18 | 1.1° | 0.2° |
| S20 | C21 | C22 | C23 | 179.7° | 179.7° |
| S20 | C21 | C26 | C25 | 179.2° | 179.7° |
| C21 | S20 | C19 | C18 | 0.6° | 0.4° |
| S20 | C21 | C26 | H261 | 0.9° | 0.4° |
| C21 | S20 | C19 | H191 | 179.4° | 179.9° |
| C18 | C22 | C23 | C24 | 179.5° | 180.0° |
| C22 | C18 | C19 | S20 | 1.3° | 0.3° |
| C22 | C18 | C17 | H171 | 91.9° | 34.9° |
| C22 | C18 | C17 | H172 | 23.2° | 155.0° |
| C22 | C18 | C19 | H191 | 178.7° | 180.0° |
| C18 | C22 | C23 | H231 | 0.5° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C18 | C19 | 179.2° | 180.0° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H251 | 179.7° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | H261 | 179.5° | 179.9° |
| C25 | C24 | C23 | H231 | 179.9° | 179.9° |
| C26 | C25 | C24 | H241 | 179.7° | 180.0° |
| O01 | C02 | C03 | N15 | 178.1° | 179.9° |
| O01 | C02 | C03 | C04 | 74.3° | 120.0° |
| O01 | C02 | C03 | C05 | 47.9° | 0.2° |
| O01 | C02 | N15 | C16 | 176.8° | 0.0° |
| O01 | C02 | C03 | H031 | 159.8° | 120.1° |
| O01 | C02 | N15 | H151 | 3.2° | 179.9° |
| C02 | C03 | C04 | C05 | 119.0° | 120.1° |
| C02 | C03 | C04 | H031 | 122.5° | 119.9° |
| C02 | C03 | C05 | H031 | 112.6° | 119.9° |
| C02 | C03 | C05 | C06 | 86.4° | 93.9° |
| C02 | C03 | C05 | C11 | 92.2° | 86.1° |
| C03 | C02 | N15 | C16 | 4.9° | 179.9° |
| C02 | C03 | C04 | H041 | 48.4° | 168.4° |
| C02 | C03 | C04 | H042 | 166.0° | 48.5° |
| C03 | C02 | N15 | H151 | 175.1° | 0.0° |
| C02 | C03 | C04 | C13 | 72.8° | 71.5° |
| N15 | C02 | C03 | C04 | 107.6° | 59.9° |
| N15 | C02 | C03 | C05 | 130.3° | 179.9° |
| C02 | N15 | C16 | H151 | 180.0° | 180.0° |
| N15 | C02 | C03 | H031 | 18.3° | 60.0° |
| C02 | N15 | C16 | H162 | 97.4° | 60.0° |
| C02 | N15 | C16 | H161 | 21.5° | 60.0° |
| C04 | C03 | C05 | H031 | 122.9° | 120.0° |
| C04 | C03 | C05 | C06 | 149.1° | 146.0° |
| C04 | C03 | C05 | C11 | 32.3° | 34.0° |
| C03 | C04 | H041 | H042 | 116.4° | 119.9° |
| C03 | C04 | H041 | C13 | 127.3° | 120.4° |
| C03 | C04 | H042 | C13 | 127.3° | 120.4° |
| C03 | C05 | C06 | C11 | 178.6° | 180.0° |
| C03 | C05 | C06 | C07 | 179.1° | 179.9° |
| C05 | C03 | C04 | H041 | 167.4° | 71.5° |
| C05 | C03 | C04 | H042 | 75.0° | 168.6° |
| C03 | C05 | C06 | H061 | 0.9° | 0.0° |
| C05 | C03 | C04 | C13 | 46.2° | 48.6° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.5° | 0.1° |
| C06 | C05 | C03 | H031 | 26.3° | 26.0° |
| C05 | C06 | C07 | H071 | 179.5° | 180.0° |
| C11 | C05 | C06 | C07 | 0.5° | 0.1° |
| C05 | C11 | C10 | H101 | 178.9° | 179.7° |
| C05 | C11 | N12 | H121 | 169.1° | 161.5° |
| C11 | C05 | C03 | H031 | 155.2° | 153.9° |
| C11 | C05 | C06 | H061 | 179.4° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | F09 | 178.2° | 180.0° |
| C07 | C08 | C10 | H101 | 178.9° | 179.7° |
| C08 | C07 | C06 | H061 | 179.4° | 180.0° |
| F09 | C08 | C10 | H101 | 0.9° | 0.3° |
| F09 | C08 | C07 | H071 | 1.7° | 0.1° |
| N15 | C16 | C17 | H171 | 34.5° | 60.0° |
| N15 | C16 | C17 | H172 | 149.6° | 60.0° |
| N15 | C16 | H162 | H161 | 118.3° | 120.0° |
| C18 | C19 | S20 | H191 | 180.0° | 179.7° |
| C19 | C18 | C17 | H171 | 82.4° | 145.0° |
| C19 | C18 | C17 | H172 | 162.4° | 24.9° |
| H121 | N12 | C13 | C04 | 177.6° | 179.1° |
| H171 | C17 | C16 | H162 | 155.1° | 60.0° |
| H171 | C17 | C16 | H161 | 86.1° | 180.0° |
| H172 | C17 | C16 | H162 | 89.8° | 180.0° |
| H172 | C17 | C16 | H161 | 29.1° | 60.0° |
| H241 | C24 | C23 | H231 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.3° | 0.1° |
| H261 | C26 | C25 | H251 | 0.5° | 0.0° |
| H031 | C03 | C04 | H041 | 74.1° | 48.5° |
| H031 | C03 | C04 | H042 | 43.5° | 71.4° |
| H031 | C03 | C04 | C13 | 164.7° | 168.6° |
| H041 | C04 | H042 | C13 | 116.4° | 119.8° |
| H061 | C06 | C07 | H071 | 0.5° | 0.1° |
| H151 | N15 | C16 | H162 | 82.7° | 120.0° |
| H151 | N15 | C16 | H161 | 158.5° | 119.9° |
