A1ABQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N04 | sing | 1.45Å | 1.52Å | |
| C03 | C02 | sing | 1.54Å | 1.53Å | |
| N04 | C05 | doub | 1.28Å | 1.32Å | |
| C02 | S14 | sing | 1.82Å | 1.82Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| C05 | S14 | sing | 1.77Å | 1.79Å | |
| C05 | N06 | sing | 1.38Å | 1.40Å | |
| N06 | C07 | sing | 1.40Å | 1.44Å | |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | F11 | sing | 1.35Å | 1.33Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C03 | C02 | 109.6° | 111.2° |
| C03 | N04 | C05 | 115.1° | 119.8° |
| N04 | C03 | H031 | 109.4° | 109.1° |
| N04 | C03 | H032 | 109.5° | 109.2° |
| C03 | C02 | S14 | 103.8° | 103.2° |
| C03 | C02 | C01 | 116.9° | 110.7° |
| C03 | C02 | H021 | 109.8° | 110.8° |
| C02 | C03 | H031 | 109.4° | 109.1° |
| C02 | C03 | H032 | 109.5° | 109.1° |
| N04 | C05 | S14 | 111.6° | 110.0° |
| N04 | C05 | N06 | 135.4° | 125.0° |
| S14 | C02 | C01 | 109.2° | 110.7° |
| C02 | S14 | C05 | 93.8° | 95.7° |
| S14 | C02 | H021 | 106.5° | 110.7° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C01 | C02 | H021 | 110.1° | 110.6° |
| S14 | C05 | N06 | 113.0° | 125.0° |
| C05 | N06 | C07 | 122.0° | 120.0° |
| C05 | N06 | H061 | 119.0° | 120.0° |
| N06 | C07 | C08 | 117.4° | 120.0° |
| N06 | C07 | C13 | 127.3° | 120.0° |
| C07 | N06 | H061 | 119.0° | 120.0° |
| C07 | C08 | C09 | 123.6° | 119.9° |
| C08 | C07 | C13 | 115.2° | 119.9° |
| C07 | C08 | H081 | 118.2° | 120.1° |
| C08 | C09 | C10 | 121.4° | 120.1° |
| C09 | C08 | H081 | 118.2° | 120.0° |
| C08 | C09 | H091 | 119.3° | 119.9° |
| C07 | C13 | C12 | 121.9° | 120.0° |
| C07 | C13 | H131 | 119.1° | 120.0° |
| C09 | C10 | C12 | 117.3° | 120.1° |
| C09 | C10 | F11 | 119.9° | 120.0° |
| C10 | C09 | H091 | 119.3° | 120.0° |
| C13 | C12 | C10 | 120.6° | 120.0° |
| C12 | C13 | H131 | 119.1° | 120.0° |
| C13 | C12 | H121 | 119.7° | 120.0° |
| C12 | C10 | F11 | 122.8° | 119.9° |
| C10 | C12 | H121 | 119.7° | 119.9° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C03 | C02 | H031 | 120.0° | 120.5° |
| N04 | C03 | C02 | H032 | 120.0° | 120.5° |
| N04 | C03 | C02 | S14 | 24.7° | 0.0° |
| N04 | C03 | C02 | C01 | 95.6° | 118.5° |
| C03 | N04 | C05 | S14 | 0.1° | 0.0° |
| C03 | N04 | C05 | N06 | 179.1° | 180.0° |
| N04 | C03 | C02 | H021 | 138.2° | 118.5° |
| N04 | C03 | H031 | H032 | 119.9° | 119.2° |
| C02 | C03 | N04 | C05 | 17.3° | 0.0° |
| C03 | C02 | S14 | C01 | 125.3° | 118.5° |
| C03 | C02 | S14 | H021 | 115.8° | 118.6° |
| C03 | C02 | C01 | H021 | 126.1° | 123.1° |
| C03 | C02 | S14 | C05 | 21.6° | 0.0° |
| C03 | C02 | C01 | H013 | 180.0° | 55.3° |
| C03 | C02 | C01 | H011 | 60.0° | 64.7° |
| C03 | C02 | C01 | H012 | 60.0° | 175.3° |
| C02 | C03 | H031 | H032 | 120.0° | 119.1° |
| N04 | C05 | S14 | C02 | 13.5° | 0.0° |
| N04 | C05 | S14 | N06 | 179.3° | 180.0° |
| N04 | C05 | N06 | C07 | 179.9° | 5.5° |
| C05 | N04 | C03 | H031 | 137.3° | 120.5° |
| C05 | N04 | C03 | H032 | 102.8° | 120.4° |
| N04 | C05 | N06 | H061 | 0.1° | 174.5° |
| S14 | C02 | C01 | H021 | 116.6° | 123.0° |
| C02 | S14 | C05 | N06 | 165.8° | 180.0° |
| S14 | C02 | C01 | H013 | 62.6° | 58.6° |
| S14 | C02 | C01 | H011 | 57.4° | 178.5° |
| S14 | C02 | C01 | H012 | 177.4° | 61.5° |
| S14 | C02 | C03 | H031 | 144.7° | 120.5° |
| S14 | C02 | C03 | H032 | 95.3° | 120.5° |
| C01 | C02 | S14 | C05 | 103.7° | 118.4° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 24.4° | 121.1° |
| C01 | C02 | C03 | H032 | 144.4° | 2.0° |
| S14 | C05 | N06 | C07 | 1.0° | 174.5° |
| C05 | S14 | C02 | H021 | 137.5° | 118.6° |
| S14 | C05 | N06 | H061 | 178.9° | 5.5° |
| C05 | N06 | C07 | H061 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 115.2° | 30.8° |
| C05 | N06 | C07 | C13 | 64.4° | 149.7° |
| N06 | C07 | C08 | C13 | 179.6° | 179.5° |
| N06 | C07 | C08 | C09 | 179.6° | 179.8° |
| N06 | C07 | C13 | C12 | 179.5° | 180.0° |
| N06 | C07 | C13 | H131 | 0.5° | 0.1° |
| N06 | C07 | C08 | H081 | 0.4° | 0.5° |
| C07 | C08 | C09 | H081 | 180.0° | 179.3° |
| C07 | C08 | C09 | C10 | 0.1° | 0.4° |
| C08 | C07 | C13 | C12 | 0.1° | 0.5° |
| C08 | C07 | C13 | H131 | 179.9° | 179.6° |
| C07 | C08 | C09 | H091 | 179.9° | 179.5° |
| C08 | C07 | N06 | H061 | 64.8° | 149.3° |
| C09 | C08 | C07 | C13 | 0.0° | 0.7° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C12 | 0.1° | 0.1° |
| C08 | C09 | C10 | F11 | 180.0° | 179.8° |
| C07 | C13 | C12 | H131 | 180.0° | 179.9° |
| C07 | C13 | C12 | C10 | 0.1° | 0.0° |
| C13 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C07 | N06 | H061 | 115.6° | 30.2° |
| C09 | C10 | C12 | C13 | 0.0° | 0.2° |
| C09 | C10 | C12 | F11 | 179.8° | 179.7° |
| C10 | C09 | C08 | H081 | 179.9° | 179.7° |
| C09 | C10 | C12 | H121 | 180.0° | 179.7° |
| C13 | C12 | C10 | H121 | 180.0° | 180.0° |
| C13 | C12 | C10 | F11 | 179.9° | 179.9° |
| C10 | C12 | C13 | H131 | 179.9° | 180.0° |
| C12 | C10 | C09 | H091 | 179.9° | 180.0° |
| F11 | C10 | C09 | H091 | 0.0° | 0.3° |
| F11 | C10 | C12 | H121 | 0.2° | 0.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H013 | C01 | C02 | H021 | 53.9° | 178.4° |
| H011 | C01 | C02 | H021 | 173.9° | 58.4° |
| H012 | C01 | C02 | H021 | 66.0° | 61.6° |
| H021 | C02 | C03 | H031 | 101.8° | 1.9° |
| H021 | C02 | C03 | H032 | 18.2° | 121.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.2° |
