A1BX5
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 | 1.52Å | |
| N06 | C05 | doub | 1.29Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.32Å | 1.47Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C10 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C11 | C07 | doub | 1.34Å | 1.43Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.61Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C13 | C02 | sing | 1.48Å | 1.52Å | |
| N14 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.37Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.31Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C05 | S12 | sing | 1.71Å | 1.63Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | 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 | H093 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | 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 | 121.0° | 120.0° |
| O01 | C02 | C13 | 118.6° | 120.0° |
| N03 | C04 | C05 | 111.6° | 109.5° |
| C04 | N03 | C02 | 119.0° | 120.0° |
| N03 | C04 | H042 | 108.9° | 109.5° |
| N03 | C04 | H041 | 108.9° | 109.5° |
| C04 | N03 | H031 | 120.5° | 119.9° |
| C04 | C05 | N06 | 123.4° | 124.9° |
| C04 | C05 | S12 | 125.2° | 124.9° |
| C05 | C04 | H042 | 109.0° | 109.4° |
| C05 | C04 | H041 | 108.9° | 109.4° |
| C05 | N06 | C07 | 110.2° | 117.1° |
| N06 | C05 | S12 | 111.4° | 110.2° |
| N06 | C07 | C08 | 124.4° | 122.7° |
| N06 | C07 | C11 | 109.9° | 114.5° |
| C09 | C08 | C10 | 111.9° | 109.5° |
| C09 | C08 | C07 | 110.5° | 109.5° |
| C09 | C08 | H081 | 107.2° | 109.5° |
| C08 | C09 | H093 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C10 | C08 | C07 | 112.7° | 109.5° |
| C08 | C10 | H102 | 109.5° | 109.4° |
| C08 | C10 | H103 | 109.4° | 109.5° |
| C08 | C10 | H101 | 109.5° | 109.5° |
| C10 | C08 | H081 | 107.2° | 109.5° |
| C08 | C07 | C11 | 125.7° | 122.7° |
| C07 | C08 | H081 | 107.1° | 109.4° |
| C07 | C11 | S12 | 110.7° | 107.9° |
| C07 | C11 | H111 | 124.7° | 126.0° |
| C11 | S12 | C05 | 97.8° | 90.3° |
| S12 | C11 | H111 | 124.6° | 126.1° |
| N03 | C02 | C13 | 120.4° | 120.0° |
| C02 | N03 | H031 | 120.5° | 120.0° |
| C02 | C13 | N14 | 125.7° | 126.5° |
| C02 | C13 | C17 | 127.3° | 126.5° |
| C13 | N14 | N15 | 107.6° | 110.1° |
| N14 | C13 | C17 | 106.9° | 107.0° |
| N14 | N15 | C16 | 110.6° | 110.2° |
| N14 | N15 | H151 | 124.7° | 124.9° |
| N15 | C16 | C17 | 107.0° | 107.2° |
| N15 | C16 | H161 | 126.5° | 126.4° |
| C16 | N15 | H151 | 124.7° | 124.9° |
| C16 | C17 | C13 | 107.8° | 105.5° |
| C17 | C16 | H161 | 126.5° | 126.4° |
| C16 | C17 | H171 | 126.1° | 127.2° |
| C13 | C17 | H171 | 126.1° | 127.3° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.4° | 109.4° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H093 | C09 | H092 | 109.5° | 109.4° |
| H093 | C09 | H091 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 1.3° | 0.0° |
| O01 | C02 | N03 | C13 | 177.7° | 180.0° |
| O01 | C02 | C13 | N14 | 135.4° | 179.7° |
| O01 | C02 | C13 | C17 | 42.5° | 0.0° |
| O01 | C02 | N03 | H031 | 178.8° | 180.0° |
| N03 | C04 | C05 | H042 | 120.3° | 120.0° |
| N03 | C04 | C05 | H041 | 120.3° | 120.0° |
| N03 | C04 | C05 | N06 | 138.7° | 89.6° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | C13 | 179.0° | 180.0° |
| N03 | C04 | C05 | S12 | 40.8° | 90.1° |
| N03 | C04 | H042 | H041 | 119.0° | 120.0° |
| C04 | C05 | N06 | S12 | 179.6° | 179.7° |
| C04 | C05 | N06 | C07 | 179.7° | 180.0° |
| C04 | C05 | S12 | C11 | 179.4° | 180.0° |
| C05 | C04 | N03 | C02 | 128.5° | 180.0° |
| C05 | C04 | H042 | H041 | 119.1° | 120.0° |
| C05 | C04 | N03 | H031 | 51.4° | 0.0° |
| C05 | N06 | C07 | C08 | 178.8° | 180.0° |
| C05 | N06 | C07 | C11 | 0.1° | 0.0° |
| N06 | C05 | S12 | C11 | 1.0° | 0.3° |
| N06 | C05 | C04 | H042 | 100.9° | 150.4° |
| N06 | C05 | C04 | H041 | 18.5° | 30.4° |
| N06 | C07 | C08 | C09 | 155.2° | 145.0° |
| N06 | C07 | C08 | C10 | 29.3° | 95.0° |
| N06 | C07 | C08 | C11 | 178.6° | 179.9° |
| N06 | C07 | C11 | S12 | 0.6° | 0.2° |
| C07 | N06 | C05 | S12 | 0.7° | 0.3° |
| N06 | C07 | C11 | H111 | 179.4° | 180.0° |
| N06 | C07 | C08 | H081 | 88.4° | 25.1° |
| C09 | C08 | C10 | C07 | 125.2° | 120.0° |
| C09 | C08 | C10 | H081 | 117.2° | 120.0° |
| C09 | C08 | C07 | H081 | 116.4° | 120.0° |
| C09 | C08 | C07 | C11 | 26.2° | 35.0° |
| C09 | C08 | C10 | H102 | 180.0° | 60.0° |
| C09 | C08 | C10 | H103 | 60.0° | 60.0° |
| C09 | C08 | C10 | H101 | 60.0° | 180.0° |
| C08 | C09 | H093 | H092 | 120.0° | 120.0° |
| C08 | C09 | H093 | H091 | 120.0° | 120.0° |
| C08 | C09 | H092 | H091 | 120.0° | 120.0° |
| C10 | C08 | C07 | H081 | 117.7° | 120.0° |
| C10 | C08 | C07 | C11 | 152.1° | 85.0° |
| C08 | C10 | H102 | H103 | 120.0° | 120.0° |
| C08 | C10 | H102 | H101 | 120.0° | 120.0° |
| C08 | C10 | H103 | H101 | 120.0° | 120.0° |
| C10 | C08 | C09 | H093 | 180.0° | 60.0° |
| C10 | C08 | C09 | H092 | 60.0° | 180.0° |
| C10 | C08 | C09 | H091 | 60.0° | 60.0° |
| C08 | C07 | C11 | S12 | 178.2° | 179.7° |
| C07 | C08 | C10 | H102 | 54.8° | 180.0° |
| C07 | C08 | C10 | H103 | 174.8° | 60.0° |
| C07 | C08 | C10 | H101 | 65.2° | 60.0° |
| C08 | C07 | C11 | H111 | 1.8° | 0.0° |
| C07 | C08 | C09 | H093 | 53.6° | 180.0° |
| C07 | C08 | C09 | H092 | 66.4° | 60.0° |
| C07 | C08 | C09 | H091 | 173.6° | 60.0° |
| C07 | C11 | S12 | H111 | 180.0° | 179.7° |
| C07 | C11 | S12 | C05 | 0.9° | 0.3° |
| C11 | C07 | C08 | H081 | 90.2° | 155.0° |
| N03 | C02 | C13 | N14 | 42.4° | 0.3° |
| N03 | C02 | C13 | C17 | 139.7° | 180.0° |
| C02 | N03 | C04 | H042 | 8.2° | 60.0° |
| C02 | N03 | C04 | H041 | 111.2° | 60.0° |
| C02 | C13 | N14 | C17 | 178.2° | 179.7° |
| C02 | C13 | N14 | N15 | 178.8° | 180.0° |
| C02 | C13 | C17 | C16 | 178.7° | 180.0° |
| C02 | C13 | C17 | H171 | 1.3° | 0.0° |
| C13 | C02 | N03 | H031 | 1.0° | 0.0° |
| C13 | N14 | N15 | C16 | 0.5° | 0.2° |
| N14 | C13 | C17 | C16 | 0.5° | 0.2° |
| N14 | C13 | C17 | H171 | 179.5° | 179.7° |
| C13 | N14 | N15 | H151 | 179.5° | 179.9° |
| N14 | N15 | C16 | H151 | 180.0° | 179.9° |
| N14 | N15 | C16 | C17 | 0.2° | 0.1° |
| N15 | N14 | C13 | C17 | 0.6° | 0.3° |
| N14 | N15 | C16 | H161 | 179.8° | 179.9° |
| N15 | C16 | C17 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | C13 | 0.2° | 0.1° |
| N15 | C16 | C17 | H171 | 179.8° | 179.8° |
| C16 | C17 | C13 | H171 | 180.0° | 179.9° |
| C17 | C16 | N15 | H151 | 179.9° | 179.9° |
| C05 | S12 | C11 | H111 | 179.1° | 180.0° |
| S12 | C05 | C04 | H042 | 79.5° | 30.0° |
| S12 | C05 | C04 | H041 | 161.1° | 149.9° |
| C13 | C17 | C16 | H161 | 179.8° | 179.9° |
| H102 | C10 | H103 | H101 | 120.0° | 120.0° |
| H102 | C10 | C08 | H081 | 62.8° | 60.0° |
| H103 | C10 | C08 | H081 | 57.2° | 180.0° |
| H101 | C10 | C08 | H081 | 177.2° | 59.9° |
| H161 | C16 | C17 | H171 | 0.2° | 0.2° |
| H161 | C16 | N15 | H151 | 0.2° | 0.0° |
| H042 | C04 | N03 | H031 | 171.8° | 120.0° |
| H041 | C04 | N03 | H031 | 68.8° | 120.0° |
| H081 | C08 | C09 | H093 | 62.8° | 60.0° |
| H081 | C08 | C09 | H092 | 177.2° | 59.9° |
| H081 | C08 | C09 | H091 | 57.2° | 179.9° |
| H093 | C09 | H092 | H091 | 120.0° | 120.0° |
