A1BYT
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 | 1.45Å | |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| N06 | C05 | doub | 1.29Å | 1.38Å | Aromatic |
| C07 | N06 | sing | 1.32Å | 1.45Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.51Å | 1.51Å | |
| C11 | C07 | doub | 1.34Å | 1.42Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.64Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.43Å | |
| C13 | C02 | sing | 1.47Å | 1.52Å | |
| N14 | C13 | doub | 1.32Å | 1.31Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.35Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| N21 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | S12 | sing | 1.71Å | 1.62Å | Aromatic |
| C08 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | C17 | sing | 1.47Å | 1.42Å | Aromatic |
| C16 | N21 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 120.9° | 119.9° |
| O01 | C02 | C13 | 121.7° | 120.0° |
| N03 | C04 | C05 | 110.4° | 109.5° |
| C04 | N03 | C02 | 115.9° | 120.0° |
| N03 | C04 | H042 | 109.2° | 109.5° |
| N03 | C04 | H041 | 109.3° | 109.5° |
| C04 | N03 | H031 | 122.0° | 120.0° |
| C04 | C05 | N06 | 123.0° | 124.9° |
| C04 | C05 | S12 | 125.8° | 124.9° |
| C05 | C04 | H042 | 109.2° | 109.4° |
| C05 | C04 | H041 | 109.2° | 109.5° |
| C05 | N06 | C07 | 111.5° | 117.1° |
| N06 | C05 | S12 | 111.2° | 110.1° |
| N06 | C07 | C08 | 119.2° | 122.8° |
| N06 | C07 | C11 | 109.9° | 114.5° |
| C08 | C09 | C10 | 59.8° | 60.0° |
| C09 | C08 | C07 | 131.0° | 117.6° |
| C09 | C08 | C10 | 60.0° | 60.0° |
| C09 | C08 | H081 | 110.8° | 117.5° |
| C08 | C09 | H092 | 120.0° | 117.5° |
| C08 | C09 | H091 | 120.0° | 117.5° |
| C09 | C10 | C08 | 60.2° | 60.0° |
| C10 | C09 | H092 | 120.0° | 117.5° |
| C10 | C09 | H091 | 120.0° | 117.5° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C08 | C07 | C11 | 130.9° | 122.7° |
| C07 | C08 | C10 | 123.5° | 117.5° |
| C07 | C08 | H081 | 111.0° | 115.5° |
| C07 | C11 | S12 | 109.8° | 107.9° |
| C07 | C11 | H111 | 125.1° | 126.1° |
| C11 | S12 | C05 | 97.5° | 90.3° |
| S12 | C11 | H111 | 125.1° | 126.0° |
| N03 | C02 | C13 | 117.4° | 120.1° |
| C02 | N03 | H031 | 122.0° | 120.0° |
| C02 | C13 | N14 | 128.0° | 126.8° |
| C02 | C13 | C17 | 123.1° | 126.9° |
| C13 | N14 | N15 | 107.6° | 111.9° |
| N14 | C13 | C17 | 108.9° | 106.3° |
| N14 | N15 | C16 | 111.0° | 111.4° |
| N14 | N15 | H151 | 124.5° | 124.3° |
| N15 | C16 | C17 | 106.2° | 105.9° |
| N15 | C16 | N21 | 133.4° | 134.5° |
| C16 | N15 | H151 | 124.5° | 124.3° |
| C16 | C17 | C18 | 120.6° | 119.7° |
| C16 | C17 | C13 | 106.2° | 104.5° |
| C17 | C16 | N21 | 120.5° | 119.6° |
| C17 | C18 | C19 | 116.7° | 118.0° |
| C18 | C17 | C13 | 133.2° | 135.8° |
| C17 | C18 | H181 | 121.6° | 121.0° |
| C18 | C19 | C20 | 120.6° | 119.6° |
| C18 | C19 | H191 | 119.7° | 120.2° |
| C19 | C18 | H181 | 121.7° | 121.0° |
| C19 | C20 | N21 | 119.7° | 121.7° |
| C20 | C19 | H191 | 119.7° | 120.2° |
| C19 | C20 | H201 | 120.2° | 119.2° |
| C20 | N21 | C16 | 121.9° | 121.4° |
| N21 | C20 | H201 | 120.1° | 119.2° |
| C10 | C08 | H081 | 110.9° | 117.5° |
| C08 | C10 | H102 | 120.0° | 117.5° |
| C08 | C10 | H101 | 120.0° | 117.5° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 115.5° |
| H102 | C10 | H101 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 0.8° | 0.1° |
| O01 | C02 | N03 | C13 | 178.2° | 180.0° |
| O01 | C02 | C13 | N14 | 177.4° | 180.0° |
| O01 | C02 | C13 | C17 | 4.2° | 0.0° |
| O01 | C02 | N03 | H031 | 179.2° | 180.0° |
| N03 | C04 | C05 | H042 | 120.1° | 120.0° |
| N03 | C04 | C05 | H041 | 120.2° | 120.1° |
| N03 | C04 | C05 | N06 | 153.8° | 89.6° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C13 | 179.0° | 180.0° |
| N03 | C04 | C05 | S12 | 26.3° | 90.0° |
| N03 | C04 | H042 | H041 | 119.6° | 120.1° |
| C04 | C05 | N06 | S12 | 179.9° | 179.6° |
| C04 | C05 | N06 | C07 | 179.3° | 179.9° |
| C04 | C05 | S12 | C11 | 179.1° | 180.0° |
| C05 | C04 | N03 | C02 | 84.8° | 180.0° |
| C05 | C04 | H042 | H041 | 119.6° | 120.0° |
| C05 | C04 | N03 | H031 | 95.1° | 0.1° |
| C05 | N06 | C07 | C08 | 180.0° | 180.0° |
| C05 | N06 | C07 | C11 | 0.1° | 0.0° |
| N06 | C05 | S12 | C11 | 0.9° | 0.4° |
| N06 | C05 | C04 | H042 | 33.6° | 150.5° |
| N06 | C05 | C04 | H041 | 86.1° | 30.5° |
| N06 | C07 | C08 | C09 | 34.0° | 163.6° |
| N06 | C07 | C08 | C11 | 179.9° | 179.9° |
| N06 | C07 | C11 | S12 | 0.5° | 0.3° |
| C07 | N06 | C05 | S12 | 0.6° | 0.3° |
| N06 | C07 | C08 | C10 | 43.4° | 94.9° |
| N06 | C07 | C11 | H111 | 179.5° | 179.9° |
| N06 | C07 | C08 | H081 | 179.0° | 50.7° |
| C08 | C09 | C10 | H092 | 109.4° | 107.4° |
| C08 | C09 | C10 | H091 | 109.4° | 107.5° |
| C09 | C08 | C07 | C10 | 77.4° | 68.7° |
| C09 | C08 | C07 | H081 | 147.0° | 145.7° |
| C09 | C08 | C07 | C11 | 146.1° | 16.3° |
| C09 | C08 | C10 | H081 | 102.6° | 107.5° |
| C08 | C09 | H092 | H091 | 144.8° | 145.6° |
| C08 | C09 | C10 | H102 | 109.5° | 107.5° |
| C08 | C09 | C10 | H101 | 109.5° | 107.4° |
| C10 | C09 | H092 | H091 | 144.9° | 145.7° |
| C09 | C10 | H102 | H101 | 144.6° | 145.7° |
| C08 | C07 | C11 | S12 | 179.3° | 179.7° |
| C07 | C08 | C10 | H081 | 135.6° | 144.9° |
| C08 | C07 | C11 | H111 | 0.6° | 0.1° |
| C07 | C08 | C09 | H092 | 0.7° | 0.0° |
| C07 | C08 | C09 | H091 | 140.5° | 145.0° |
| C07 | C08 | C10 | H102 | 12.3° | 145.0° |
| C07 | C08 | C10 | H101 | 128.7° | 0.1° |
| C07 | C11 | S12 | H111 | 180.0° | 179.6° |
| C07 | C11 | S12 | C05 | 0.8° | 0.4° |
| C11 | C07 | C08 | C10 | 136.4° | 85.0° |
| C11 | C07 | C08 | H081 | 0.9° | 129.4° |
| N03 | C02 | C13 | N14 | 4.5° | 0.0° |
| N03 | C02 | C13 | C17 | 174.0° | 180.0° |
| C02 | N03 | C04 | H042 | 35.3° | 60.1° |
| C02 | N03 | C04 | H041 | 155.0° | 59.9° |
| C02 | C13 | N14 | C17 | 178.6° | 180.0° |
| C02 | C13 | N14 | N15 | 179.6° | 180.0° |
| C02 | C13 | C17 | C16 | 179.4° | 180.0° |
| C02 | C13 | C17 | C18 | 1.0° | 0.1° |
| C13 | C02 | N03 | H031 | 1.0° | 0.1° |
| C13 | N14 | N15 | C16 | 0.9° | 0.0° |
| N14 | C13 | C17 | C16 | 0.7° | 0.0° |
| N14 | C13 | C17 | C18 | 179.7° | 179.9° |
| C13 | N14 | N15 | H151 | 179.1° | 179.9° |
| N14 | N15 | C16 | H151 | 180.0° | 179.9° |
| N14 | N15 | C16 | C17 | 0.4° | 0.0° |
| N15 | N14 | C13 | C17 | 0.9° | 0.0° |
| N14 | N15 | C16 | N21 | 179.3° | 180.0° |
| N15 | C16 | C17 | N21 | 179.8° | 179.9° |
| N15 | C16 | C17 | C18 | 179.9° | 180.0° |
| N15 | C16 | N21 | C20 | 179.5° | 180.0° |
| N15 | C16 | C17 | C13 | 0.2° | 0.0° |
| C16 | C17 | C18 | C13 | 179.6° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C16 | N21 | C20 | 0.8° | 0.1° |
| C16 | C17 | C18 | H181 | 179.5° | 180.0° |
| C17 | C16 | N15 | H151 | 179.6° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.0° |
| C18 | C17 | C16 | N21 | 0.4° | 0.1° |
| C17 | C18 | C19 | H191 | 179.0° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 0.6° | 0.0° |
| C19 | C18 | C17 | C13 | 179.1° | 180.0° |
| C18 | C19 | C20 | H201 | 179.4° | 180.0° |
| C19 | C20 | N21 | H201 | 180.0° | 180.0° |
| C19 | C20 | N21 | C16 | 0.4° | 0.0° |
| C20 | C19 | C18 | H181 | 179.0° | 180.0° |
| N21 | C20 | C19 | H191 | 179.4° | 180.0° |
| C05 | S12 | C11 | H111 | 179.2° | 180.0° |
| S12 | C05 | C04 | H042 | 146.5° | 30.0° |
| S12 | C05 | C04 | H041 | 93.8° | 150.0° |
| C08 | C10 | H102 | H101 | 144.6° | 145.7° |
| C13 | C17 | C16 | N21 | 179.9° | 180.0° |
| C13 | C17 | C18 | H181 | 0.9° | 0.1° |
| C16 | N21 | C20 | H201 | 179.6° | 180.0° |
| N21 | C16 | N15 | H151 | 0.7° | 0.1° |
| H191 | C19 | C18 | H181 | 1.0° | 0.0° |
| H191 | C19 | C20 | H201 | 0.6° | 0.0° |
| H042 | C04 | N03 | H031 | 144.7° | 120.0° |
| H041 | C04 | N03 | H031 | 25.0° | 120.0° |
| H081 | C08 | C09 | H092 | 147.8° | 145.0° |
| H081 | C08 | C09 | H091 | 6.6° | 0.1° |
| H081 | C08 | C10 | H102 | 147.8° | 0.0° |
| H081 | C08 | C10 | H101 | 6.9° | 145.0° |
| H092 | C09 | C10 | H102 | 0.1° | 145.1° |
| H092 | C09 | C10 | H101 | 141.1° | 0.0° |
| H091 | C09 | C10 | H102 | 141.1° | 0.0° |
| H091 | C09 | C10 | H101 | 0.1° | 145.1° |
