A1JKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.33Å | 1.35Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.31Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.34Å | Aromatic |
| N04 | C05 | sing | 1.34Å | 1.31Å | Aromatic |
| C05 | N01 | doub | 1.31Å | 1.35Å | Aromatic |
| N04 | C06 | sing | 1.47Å | 1.45Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | O08 | doub | 1.21Å | 1.19Å | |
| C07 | C09 | sing | 1.47Å | 1.53Å | |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | F15 | sing | 1.35Å | 1.37Å | |
| C14 | F16 | sing | 1.35Å | 1.37Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 107.8° | 109.0° |
| C02 | N01 | C05 | 107.2° | 109.8° |
| N01 | C02 | H021 | 126.1° | 125.5° |
| C02 | N03 | N04 | 108.6° | 106.8° |
| N03 | C02 | H021 | 126.1° | 125.6° |
| N03 | N04 | C05 | 108.6° | 106.4° |
| N03 | N04 | C06 | 125.3° | 126.8° |
| N04 | C05 | N01 | 107.8° | 108.0° |
| C05 | N04 | C06 | 126.1° | 126.8° |
| N04 | C05 | H051 | 126.1° | 126.0° |
| N01 | C05 | H051 | 126.1° | 126.0° |
| N04 | C06 | C07 | 109.0° | 109.4° |
| N04 | C06 | H061 | 109.6° | 109.5° |
| N04 | C06 | H062 | 109.6° | 109.5° |
| C06 | C07 | O08 | 118.2° | 120.0° |
| C06 | C07 | C09 | 123.8° | 120.0° |
| C07 | C06 | H061 | 109.6° | 109.5° |
| C07 | C06 | H062 | 109.6° | 109.5° |
| O08 | C07 | C09 | 118.0° | 120.0° |
| C07 | C09 | C10 | 116.5° | 120.2° |
| C07 | C09 | C14 | 124.0° | 120.1° |
| C09 | C10 | C11 | 121.0° | 119.9° |
| C10 | C09 | C14 | 119.4° | 119.7° |
| C09 | C10 | H101 | 119.5° | 120.1° |
| C10 | C11 | C12 | 119.4° | 120.2° |
| C11 | C10 | H101 | 119.5° | 120.0° |
| C10 | C11 | H111 | 120.3° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.3° |
| C11 | C12 | F15 | 120.0° | 119.9° |
| C12 | C11 | H111 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C13 | C12 | F15 | 119.8° | 119.8° |
| C12 | C13 | H131 | 119.7° | 120.0° |
| C13 | C14 | C09 | 119.4° | 119.7° |
| C13 | C14 | F16 | 117.8° | 120.1° |
| C14 | C13 | H131 | 119.7° | 119.9° |
| C09 | C14 | F16 | 122.8° | 120.1° |
| H061 | C06 | H062 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | H021 | 180.0° | 179.7° |
| N01 | C02 | N03 | N04 | 0.1° | 0.3° |
| C02 | N01 | C05 | N04 | 0.5° | 0.3° |
| C02 | N01 | C05 | H051 | 179.5° | 179.9° |
| C02 | N03 | N04 | C05 | 0.2° | 0.4° |
| N03 | C02 | N01 | C05 | 0.3° | 0.0° |
| C02 | N03 | N04 | C06 | 179.4° | 180.0° |
| N03 | N04 | C05 | C06 | 179.2° | 179.6° |
| N03 | N04 | C05 | N01 | 0.4° | 0.4° |
| N03 | N04 | C06 | C07 | 76.9° | 55.0° |
| N04 | N03 | C02 | H021 | 179.9° | 180.0° |
| N03 | N04 | C05 | H051 | 179.6° | 179.9° |
| N03 | N04 | C06 | H061 | 43.0° | 175.0° |
| N03 | N04 | C06 | H062 | 163.1° | 65.0° |
| N04 | C05 | N01 | H051 | 180.0° | 179.7° |
| C05 | N04 | C06 | C07 | 102.2° | 124.5° |
| C05 | N04 | C06 | H061 | 137.9° | 4.5° |
| C05 | N04 | C06 | H062 | 17.8° | 115.5° |
| N01 | C05 | N04 | C06 | 179.6° | 180.0° |
| C05 | N01 | C02 | H021 | 179.6° | 179.7° |
| N04 | C06 | C07 | H061 | 119.9° | 120.0° |
| N04 | C06 | C07 | H062 | 119.9° | 120.0° |
| N04 | C06 | C07 | O08 | 3.3° | 0.0° |
| N04 | C06 | C07 | C09 | 175.8° | 180.0° |
| C06 | N04 | C05 | H051 | 0.4° | 0.3° |
| N04 | C06 | H061 | H062 | 120.2° | 120.1° |
| C06 | C07 | O08 | C09 | 179.2° | 180.0° |
| C06 | C07 | C09 | C10 | 171.3° | 0.0° |
| C06 | C07 | C09 | C14 | 8.9° | 180.0° |
| C07 | C06 | H061 | H062 | 120.2° | 120.0° |
| O08 | C07 | C09 | C10 | 7.8° | 180.0° |
| O08 | C07 | C09 | C14 | 172.0° | 0.0° |
| O08 | C07 | C06 | H061 | 116.7° | 120.0° |
| O08 | C07 | C06 | H062 | 123.2° | 120.1° |
| C07 | C09 | C10 | C14 | 179.9° | 180.0° |
| C07 | C09 | C10 | C11 | 179.9° | 180.0° |
| C07 | C09 | C14 | C13 | 180.0° | 179.5° |
| C07 | C09 | C14 | F16 | 0.2° | 0.2° |
| C07 | C09 | C10 | H101 | 0.1° | 0.2° |
| C09 | C07 | C06 | H061 | 64.2° | 60.0° |
| C09 | C07 | C06 | H062 | 55.9° | 60.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.3° | 0.2° |
| C10 | C09 | C14 | C13 | 0.1° | 0.5° |
| C10 | C09 | C14 | F16 | 179.7° | 179.8° |
| C09 | C10 | C11 | H111 | 179.7° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C10 | C09 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | F15 | 179.9° | 180.0° |
| C11 | C12 | C13 | F15 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C12 | C13 | H131 | 179.9° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 179.4° |
| C12 | C13 | C14 | C09 | 0.0° | 0.8° |
| C12 | C13 | C14 | F16 | 179.8° | 180.0° |
| C13 | C12 | C11 | H111 | 179.7° | 180.0° |
| C13 | C14 | C09 | F16 | 179.8° | 179.2° |
| C14 | C13 | C12 | F15 | 179.8° | 179.5° |
| C14 | C09 | C10 | H101 | 179.8° | 179.8° |
| C09 | C14 | C13 | H131 | 180.0° | 179.8° |
| F15 | C12 | C11 | H111 | 0.1° | 0.1° |
| F15 | C12 | C13 | H131 | 0.2° | 0.1° |
| F16 | C14 | C13 | H131 | 0.2° | 0.6° |
| H101 | C10 | C11 | H111 | 0.3° | 0.1° |
