A1BX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C05 | C04 | sing | 1.51Å | 1.49Å | |
| N06 | C05 | doub | 1.29Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.33Å | 1.46Å | Aromatic |
| C09 | C08 | doub | 1.33Å | 1.27Å | |
| C08 | C07 | sing | 1.48Å | 1.50Å | |
| C10 | C07 | doub | 1.35Å | 1.42Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.59Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.46Å | |
| C12 | C02 | sing | 1.48Å | 1.51Å | |
| N13 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | N13 | sing | 1.28Å | 1.37Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C05 | S11 | sing | 1.71Å | 1.65Å | Aromatic |
| C12 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | 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 | 121.9° | 120.0° |
| O01 | C02 | C12 | 119.1° | 120.0° |
| N03 | C04 | C05 | 112.4° | 109.5° |
| C04 | N03 | C02 | 121.2° | 120.0° |
| N03 | C04 | H041 | 108.7° | 109.5° |
| N03 | C04 | H042 | 108.8° | 109.4° |
| C04 | N03 | H031 | 119.4° | 120.0° |
| C04 | C05 | N06 | 123.2° | 124.7° |
| C04 | C05 | S11 | 125.1° | 124.7° |
| C05 | C04 | H041 | 108.7° | 109.5° |
| C05 | C04 | H042 | 108.7° | 109.5° |
| C05 | N06 | C07 | 109.5° | 117.1° |
| N06 | C05 | S11 | 111.8° | 110.5° |
| N06 | C07 | C08 | 125.7° | 123.0° |
| N06 | C07 | C10 | 111.4° | 114.0° |
| C09 | C08 | C07 | 119.5° | 120.0° |
| C09 | C08 | H081 | 120.3° | 120.0° |
| C08 | C09 | H092 | 120.0° | 120.0° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C08 | C07 | C10 | 122.9° | 123.0° |
| C07 | C08 | H081 | 120.3° | 120.0° |
| C07 | C10 | S11 | 110.0° | 107.8° |
| C07 | C10 | H101 | 125.0° | 126.1° |
| C10 | S11 | C05 | 97.3° | 90.5° |
| S11 | C10 | H101 | 125.0° | 126.1° |
| N03 | C02 | C12 | 118.9° | 120.0° |
| C02 | N03 | H031 | 119.4° | 120.0° |
| C02 | C12 | N13 | 122.8° | 126.5° |
| C02 | C12 | C16 | 128.9° | 126.5° |
| C12 | N13 | N14 | 106.9° | 110.1° |
| N13 | C12 | C16 | 108.3° | 106.9° |
| N13 | N14 | C15 | 110.7° | 110.2° |
| N13 | N14 | H141 | 124.7° | 124.9° |
| N14 | C15 | C16 | 107.4° | 107.2° |
| N14 | C15 | H151 | 126.3° | 126.4° |
| C15 | N14 | H141 | 124.6° | 124.9° |
| C15 | C16 | C12 | 106.7° | 105.5° |
| C16 | C15 | H151 | 126.3° | 126.4° |
| C15 | C16 | H161 | 126.7° | 127.3° |
| C12 | C16 | H161 | 126.7° | 127.2° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H092 | C09 | H091 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 1.1° | 0.0° |
| O01 | C02 | N03 | C12 | 178.3° | 180.0° |
| O01 | C02 | C12 | N13 | 153.4° | 179.7° |
| O01 | C02 | C12 | C16 | 23.9° | 0.0° |
| O01 | C02 | N03 | H031 | 178.9° | 179.9° |
| N03 | C04 | C05 | H041 | 120.4° | 120.0° |
| N03 | C04 | C05 | H042 | 120.5° | 120.0° |
| N03 | C04 | C05 | N06 | 143.0° | 89.6° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C12 | 177.2° | 180.0° |
| N03 | C04 | C05 | S11 | 38.3° | 90.0° |
| N03 | C04 | H041 | H042 | 118.7° | 119.9° |
| C04 | C05 | N06 | S11 | 178.9° | 179.6° |
| C04 | C05 | N06 | C07 | 179.3° | 179.9° |
| C04 | C05 | S11 | C10 | 178.7° | 180.0° |
| C05 | C04 | N03 | C02 | 107.3° | 180.0° |
| C05 | C04 | H041 | H042 | 118.6° | 120.0° |
| C05 | C04 | N03 | H031 | 72.7° | 0.1° |
| C05 | N06 | C07 | C08 | 178.6° | 180.0° |
| C05 | N06 | C07 | C10 | 0.9° | 0.0° |
| N06 | C05 | S11 | C10 | 0.2° | 0.4° |
| N06 | C05 | C04 | H041 | 96.6° | 150.4° |
| N06 | C05 | C04 | H042 | 22.5° | 30.4° |
| N06 | C07 | C08 | C09 | 2.4° | 0.1° |
| N06 | C07 | C08 | C10 | 179.5° | 180.0° |
| N06 | C07 | C10 | S11 | 1.1° | 0.3° |
| C07 | N06 | C05 | S11 | 0.4° | 0.3° |
| N06 | C07 | C10 | H101 | 179.0° | 180.0° |
| N06 | C07 | C08 | H081 | 177.6° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C09 | C08 | C07 | C10 | 177.1° | 180.0° |
| C08 | C09 | H092 | H091 | 180.0° | 179.9° |
| C08 | C07 | C10 | S11 | 178.5° | 179.7° |
| C08 | C07 | C10 | H101 | 1.4° | 0.0° |
| C07 | C08 | C09 | H092 | 180.0° | 0.1° |
| C07 | C08 | C09 | H091 | 0.0° | 180.0° |
| C07 | C10 | S11 | H101 | 180.0° | 179.7° |
| C07 | C10 | S11 | C05 | 0.7° | 0.4° |
| C10 | C07 | C08 | H081 | 2.9° | 0.0° |
| N03 | C02 | C12 | N13 | 24.9° | 0.3° |
| N03 | C02 | C12 | C16 | 157.8° | 180.0° |
| C02 | N03 | C04 | H041 | 13.1° | 59.9° |
| C02 | N03 | C04 | H042 | 132.3° | 60.0° |
| C02 | C12 | N13 | C16 | 177.8° | 179.7° |
| C02 | C12 | N13 | N14 | 178.3° | 179.9° |
| C02 | C12 | C16 | C15 | 178.7° | 179.9° |
| C02 | C12 | C16 | H161 | 1.3° | 0.1° |
| C12 | C02 | N03 | H031 | 2.8° | 0.0° |
| C12 | N13 | N14 | C15 | 0.2° | 0.4° |
| N13 | C12 | C16 | C15 | 1.0° | 0.2° |
| N13 | C12 | C16 | H161 | 178.9° | 179.7° |
| C12 | N13 | N14 | H141 | 179.8° | 179.5° |
| N13 | N14 | C15 | H141 | 180.0° | 179.9° |
| N13 | N14 | C15 | C16 | 0.9° | 0.3° |
| N14 | N13 | C12 | C16 | 0.5° | 0.4° |
| N13 | N14 | C15 | H151 | 179.2° | 179.9° |
| N14 | C15 | C16 | H151 | 180.0° | 179.7° |
| N14 | C15 | C16 | C12 | 1.1° | 0.0° |
| N14 | C15 | C16 | H161 | 178.8° | 179.9° |
| C15 | C16 | C12 | H161 | 180.0° | 179.9° |
| C16 | C15 | N14 | H141 | 179.1° | 179.7° |
| C05 | S11 | C10 | H101 | 179.3° | 179.9° |
| S11 | C05 | C04 | H041 | 82.1° | 30.0° |
| S11 | C05 | C04 | H042 | 158.7° | 150.0° |
| C12 | C16 | C15 | H151 | 178.9° | 179.7° |
| H151 | C15 | C16 | H161 | 1.1° | 0.4° |
| H151 | C15 | N14 | H141 | 0.8° | 0.0° |
| H041 | C04 | N03 | H031 | 166.9° | 120.0° |
| H042 | C04 | N03 | H031 | 47.7° | 120.1° |
| H081 | C08 | C09 | H092 | 0.0° | 180.0° |
| H081 | C08 | C09 | H091 | 180.0° | 0.1° |






