A1BYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C04 | N03 | sing | 1.46Å | 1.46Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.34Å | 1.42Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.61Å | Aromatic |
| C08 | S07 | sing | 1.76Å | 1.62Å | Aromatic |
| C10 | C09 | trip | 1.17Å | 1.18Å | |
| C09 | C08 | sing | 1.43Å | 1.52Å | |
| N11 | C08 | doub | 1.30Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.46Å | |
| C12 | C02 | sing | 1.48Å | 1.52Å | |
| N13 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N14 | N13 | sing | 1.28Å | 1.37Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.31Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C05 | N11 | sing | 1.31Å | 1.47Å | Aromatic |
| C12 | C16 | sing | 1.42Å | 1.39Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.05Å | 1.06Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 120.6° | 120.0° |
| O01 | C02 | C12 | 118.8° | 120.0° |
| N03 | C04 | C05 | 114.6° | 109.5° |
| C04 | N03 | C02 | 118.7° | 120.1° |
| N03 | C04 | H041 | 108.2° | 109.4° |
| N03 | C04 | H042 | 108.2° | 109.5° |
| C04 | N03 | H031 | 120.7° | 120.0° |
| C04 | C05 | C06 | 126.4° | 122.1° |
| C04 | C05 | N11 | 123.6° | 122.1° |
| C05 | C04 | H041 | 108.2° | 109.5° |
| C05 | C04 | H042 | 108.2° | 109.5° |
| C05 | C06 | S07 | 109.9° | 108.2° |
| C06 | C05 | N11 | 110.0° | 115.8° |
| C05 | C06 | H061 | 125.1° | 125.9° |
| C06 | S07 | C08 | 99.0° | 89.9° |
| S07 | C06 | H061 | 125.1° | 125.9° |
| S07 | C08 | C09 | 125.9° | 125.5° |
| S07 | C08 | N11 | 110.1° | 109.0° |
| C10 | C09 | C08 | 179.6° | 180.0° |
| C09 | C10 | H101 | 180.0° | 179.9° |
| C09 | C08 | N11 | 124.0° | 125.5° |
| C08 | N11 | C05 | 111.1° | 117.1° |
| N03 | C02 | C12 | 120.6° | 120.0° |
| C02 | N03 | H031 | 120.7° | 120.0° |
| C02 | C12 | N13 | 125.4° | 126.5° |
| C02 | C12 | C16 | 126.8° | 126.5° |
| C12 | N13 | N14 | 107.0° | 110.1° |
| N13 | C12 | C16 | 107.7° | 107.0° |
| N13 | N14 | C15 | 110.7° | 110.2° |
| N13 | N14 | H141 | 124.7° | 124.9° |
| N14 | C15 | C16 | 107.2° | 107.3° |
| N14 | C15 | H151 | 126.4° | 126.4° |
| C15 | N14 | H141 | 124.6° | 124.9° |
| C15 | C16 | C12 | 107.3° | 105.5° |
| C16 | C15 | H151 | 126.4° | 126.4° |
| C15 | C16 | H161 | 126.3° | 127.3° |
| C12 | C16 | H161 | 126.4° | 127.3° |
| H041 | C04 | H042 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 0.0° | 0.0° |
| O01 | C02 | N03 | C12 | 178.7° | 180.0° |
| O01 | C02 | C12 | N13 | 145.2° | 180.0° |
| O01 | C02 | C12 | C16 | 32.9° | 0.0° |
| O01 | C02 | N03 | H031 | 180.0° | 180.0° |
| N03 | C04 | C05 | H041 | 120.7° | 120.0° |
| N03 | C04 | C05 | H042 | 120.8° | 120.0° |
| N03 | C04 | C05 | C06 | 36.2° | 95.3° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | C12 | 178.7° | 180.0° |
| N03 | C04 | C05 | N11 | 145.4° | 85.0° |
| N03 | C04 | H041 | H042 | 117.6° | 120.0° |
| C04 | C05 | C06 | N11 | 178.6° | 179.8° |
| C04 | C05 | C06 | S07 | 179.1° | 180.0° |
| C04 | C05 | N11 | C08 | 179.3° | 180.0° |
| C05 | C04 | N03 | C02 | 130.7° | 180.0° |
| C05 | C04 | H041 | H042 | 117.7° | 120.0° |
| C04 | C05 | C06 | H061 | 0.9° | 0.0° |
| C05 | C04 | N03 | H031 | 49.3° | 0.0° |
| C05 | C06 | S07 | H061 | 180.0° | 180.0° |
| C05 | C06 | S07 | C08 | 0.1° | 0.1° |
| C06 | C05 | N11 | C08 | 0.7° | 0.2° |
| C06 | C05 | C04 | H041 | 84.5° | 144.8° |
| C06 | C05 | C04 | H042 | 157.0° | 24.8° |
| C06 | S07 | C08 | C09 | 179.9° | 180.0° |
| C06 | S07 | C08 | N11 | 0.3° | 0.0° |
| S07 | C06 | C05 | N11 | 0.5° | 0.2° |
| S07 | C08 | C09 | C10 | 156.5° | 60.6° |
| S07 | C08 | C09 | N11 | 179.6° | 180.0° |
| S07 | C08 | N11 | C05 | 0.6° | 0.1° |
| C08 | S07 | C06 | H061 | 179.9° | 179.9° |
| C10 | C09 | C08 | N11 | 23.1° | 119.4° |
| C09 | C08 | N11 | C05 | 179.8° | 179.9° |
| C08 | C09 | C10 | H101 | 155.7° | 170.5° |
| N03 | C02 | C12 | N13 | 33.5° | 0.0° |
| N03 | C02 | C12 | C16 | 148.4° | 180.0° |
| C02 | N03 | C04 | H041 | 10.0° | 60.0° |
| C02 | N03 | C04 | H042 | 108.5° | 60.0° |
| C02 | C12 | N13 | C16 | 178.4° | 180.0° |
| C02 | C12 | N13 | N14 | 179.3° | 180.0° |
| C02 | C12 | C16 | C15 | 179.2° | 180.0° |
| C02 | C12 | C16 | H161 | 0.8° | 0.0° |
| C12 | C02 | N03 | H031 | 1.3° | 0.0° |
| C12 | N13 | N14 | C15 | 0.7° | 0.0° |
| N13 | C12 | C16 | C15 | 0.8° | 0.0° |
| N13 | C12 | C16 | H161 | 179.2° | 180.0° |
| C12 | N13 | N14 | H141 | 179.3° | 179.7° |
| N13 | N14 | C15 | H141 | 180.0° | 179.7° |
| N13 | N14 | C15 | C16 | 0.2° | 0.0° |
| N14 | N13 | C12 | C16 | 0.9° | 0.0° |
| N13 | N14 | C15 | H151 | 179.8° | 179.8° |
| N14 | C15 | C16 | H151 | 180.0° | 179.8° |
| N14 | C15 | C16 | C12 | 0.3° | 0.0° |
| N14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C15 | C16 | C12 | H161 | 180.0° | 180.0° |
| C16 | C15 | N14 | H141 | 179.8° | 179.7° |
| N11 | C05 | C04 | H041 | 93.9° | 35.0° |
| N11 | C05 | C04 | H042 | 24.6° | 155.0° |
| N11 | C05 | C06 | H061 | 179.5° | 179.8° |
| C12 | C16 | C15 | H151 | 179.7° | 179.8° |
| H151 | C15 | C16 | H161 | 0.3° | 0.2° |
| H151 | C15 | N14 | H141 | 0.2° | 0.0° |
| H041 | C04 | N03 | H031 | 170.0° | 120.0° |
| H042 | C04 | N03 | H031 | 71.5° | 120.0° |
