A1BXZ
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 | 1.47Å | 1.46Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| N06 | C05 | doub | 1.29Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.32Å | 1.47Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| 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 | 1.46Å | |
| C13 | C02 | sing | 1.48Å | 1.53Å | |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.31Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C05 | S12 | sing | 1.71Å | 1.63Å | Aromatic |
| C08 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| 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 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | 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 | |
| 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 | 120.0° | 120.0° |
| O01 | C02 | C13 | 120.3° | 120.0° |
| N03 | C04 | C05 | 110.9° | 109.5° |
| C04 | N03 | C02 | 118.7° | 120.0° |
| N03 | C04 | H042 | 109.1° | 109.5° |
| N03 | C04 | H041 | 109.1° | 109.5° |
| C04 | N03 | H031 | 120.7° | 120.0° |
| C04 | C05 | N06 | 123.0° | 124.9° |
| C04 | C05 | S12 | 126.5° | 124.9° |
| C05 | C04 | H042 | 109.1° | 109.4° |
| C05 | C04 | H041 | 109.1° | 109.5° |
| C05 | N06 | C07 | 110.9° | 117.1° |
| N06 | C05 | S12 | 110.5° | 110.2° |
| N06 | C07 | C08 | 123.1° | 122.8° |
| N06 | C07 | C11 | 110.2° | 114.5° |
| C08 | C09 | C10 | 60.0° | 60.0° |
| C09 | C08 | C07 | 131.8° | 117.5° |
| C09 | C08 | C10 | 59.8° | 60.0° |
| C09 | C08 | H081 | 109.7° | 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° | 117.4° |
| C10 | C09 | H091 | 120.0° | 117.5° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C08 | C07 | C11 | 126.8° | 122.8° |
| C07 | C08 | C10 | 127.2° | 117.5° |
| C07 | C08 | H081 | 109.7° | 115.5° |
| C07 | C11 | S12 | 110.0° | 107.9° |
| C07 | C11 | H111 | 125.0° | 126.0° |
| C11 | S12 | C05 | 98.5° | 90.3° |
| S12 | C11 | H111 | 125.0° | 126.0° |
| N03 | C02 | C13 | 119.6° | 120.0° |
| C02 | N03 | H031 | 120.7° | 120.0° |
| C02 | C13 | N14 | 126.2° | 126.5° |
| C02 | C13 | C17 | 126.4° | 126.5° |
| C13 | N14 | N15 | 107.1° | 110.1° |
| N14 | C13 | C17 | 107.5° | 107.0° |
| N14 | N15 | C16 | 110.6° | 110.2° |
| N14 | N15 | H151 | 124.7° | 124.9° |
| N15 | C16 | C17 | 107.4° | 107.2° |
| N15 | C16 | H161 | 126.3° | 126.4° |
| C16 | N15 | H151 | 124.7° | 124.9° |
| C16 | C17 | C13 | 107.4° | 105.5° |
| C17 | C16 | H161 | 126.3° | 126.4° |
| C16 | C17 | H171 | 126.3° | 127.2° |
| C10 | C08 | H081 | 109.8° | 117.5° |
| C08 | C10 | H101 | 120.0° | 117.5° |
| C08 | C10 | H102 | 119.9° | 117.5° |
| C13 | C17 | H171 | 126.3° | 127.3° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 115.6° |
| H101 | C10 | H102 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 0.2° | 0.0° |
| O01 | C02 | N03 | C13 | 178.9° | 179.7° |
| O01 | C02 | C13 | N14 | 161.1° | 179.7° |
| O01 | C02 | C13 | C17 | 17.7° | 0.1° |
| O01 | C02 | N03 | H031 | 179.8° | 179.9° |
| N03 | C04 | C05 | H042 | 120.2° | 120.0° |
| N03 | C04 | C05 | H041 | 120.2° | 120.1° |
| N03 | C04 | C05 | N06 | 143.7° | 90.3° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C13 | 179.2° | 179.7° |
| N03 | C04 | C05 | S12 | 36.6° | 90.0° |
| N03 | C04 | H042 | H041 | 119.4° | 120.1° |
| C04 | C05 | N06 | S12 | 179.7° | 179.8° |
| C04 | C05 | N06 | C07 | 179.9° | 180.0° |
| C04 | C05 | S12 | C11 | 179.8° | 180.0° |
| C05 | C04 | N03 | C02 | 107.2° | 180.0° |
| C05 | C04 | H042 | H041 | 119.3° | 120.0° |
| C05 | C04 | N03 | H031 | 72.8° | 0.1° |
| C05 | N06 | C07 | C08 | 179.7° | 179.9° |
| C05 | N06 | C07 | C11 | 0.1° | 0.1° |
| N06 | C05 | S12 | C11 | 0.1° | 0.2° |
| N06 | C05 | C04 | H042 | 96.1° | 149.8° |
| N06 | C05 | C04 | H041 | 23.5° | 29.8° |
| N06 | C07 | C08 | C09 | 18.9° | 163.6° |
| N06 | C07 | C08 | C11 | 179.8° | 179.8° |
| N06 | C07 | C11 | S12 | 0.1° | 0.1° |
| C07 | N06 | C05 | S12 | 0.1° | 0.2° |
| N06 | C07 | C08 | C10 | 61.5° | 95.0° |
| N06 | C07 | C08 | H081 | 162.2° | 50.7° |
| N06 | C07 | C11 | H111 | 179.9° | 180.0° |
| C08 | C09 | C10 | H092 | 109.5° | 107.5° |
| C08 | C09 | C10 | H091 | 109.4° | 107.5° |
| C09 | C08 | C07 | C10 | 80.4° | 68.6° |
| C09 | C08 | C07 | H081 | 143.3° | 145.7° |
| C09 | C08 | C07 | C11 | 160.9° | 16.2° |
| C09 | C08 | C10 | H081 | 101.9° | 107.5° |
| C08 | C09 | H092 | H091 | 144.8° | 145.7° |
| C08 | C09 | C10 | H101 | 109.5° | 107.5° |
| C08 | C09 | C10 | H102 | 109.5° | 107.5° |
| C10 | C09 | H092 | H091 | 144.8° | 145.7° |
| C09 | C10 | H101 | H102 | 144.7° | 145.7° |
| C08 | C07 | C11 | S12 | 179.8° | 179.8° |
| C07 | C08 | C10 | H081 | 136.3° | 145.0° |
| C07 | C08 | C09 | H092 | 5.4° | 0.1° |
| C07 | C08 | C09 | H091 | 135.7° | 145.0° |
| C07 | C08 | C10 | H101 | 12.3° | 145.0° |
| C07 | C08 | C10 | H102 | 128.6° | 0.0° |
| C08 | C07 | C11 | H111 | 0.3° | 0.2° |
| C07 | C11 | S12 | H111 | 180.0° | 180.0° |
| C07 | C11 | S12 | C05 | 0.0° | 0.2° |
| C11 | C07 | C08 | C10 | 118.7° | 84.9° |
| C11 | C07 | C08 | H081 | 17.6° | 129.4° |
| N03 | C02 | C13 | N14 | 17.8° | 0.0° |
| N03 | C02 | C13 | C17 | 163.4° | 179.8° |
| C02 | N03 | C04 | H042 | 13.0° | 60.1° |
| C02 | N03 | C04 | H041 | 132.6° | 60.0° |
| C02 | C13 | N14 | C17 | 179.0° | 179.8° |
| C02 | C13 | N14 | N15 | 179.3° | 180.0° |
| C02 | C13 | C17 | C16 | 179.3° | 180.0° |
| C02 | C13 | C17 | H171 | 0.6° | 0.1° |
| C13 | C02 | N03 | H031 | 0.8° | 0.3° |
| C13 | N14 | N15 | C16 | 0.2° | 0.1° |
| N14 | C13 | C17 | C16 | 0.4° | 0.2° |
| N14 | C13 | C17 | H171 | 179.6° | 179.7° |
| C13 | N14 | N15 | H151 | 179.8° | 179.8° |
| N14 | N15 | C16 | H151 | 180.0° | 179.9° |
| N14 | N15 | C16 | C17 | 0.1° | 0.0° |
| N15 | N14 | C13 | C17 | 0.3° | 0.2° |
| N14 | N15 | C16 | H161 | 179.9° | 180.0° |
| N15 | C16 | C17 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | C13 | 0.3° | 0.2° |
| N15 | C16 | C17 | H171 | 179.7° | 179.8° |
| C16 | C17 | C13 | H171 | 180.0° | 180.0° |
| C17 | C16 | N15 | H151 | 180.0° | 180.0° |
| S12 | C05 | C04 | H042 | 83.6° | 30.0° |
| S12 | C05 | C04 | H041 | 156.8° | 150.0° |
| C05 | S12 | C11 | H111 | 180.0° | 179.9° |
| C08 | C10 | H101 | H102 | 144.6° | 145.7° |
| C13 | C17 | C16 | H161 | 179.7° | 179.8° |
| H042 | C04 | N03 | H031 | 167.0° | 120.0° |
| H041 | C04 | N03 | H031 | 47.4° | 120.0° |
| H081 | C08 | C09 | H092 | 148.6° | 145.1° |
| H081 | C08 | C09 | H091 | 7.5° | 0.0° |
| H081 | C08 | C10 | H101 | 148.6° | 0.0° |
| H081 | C08 | C10 | H102 | 7.6° | 145.0° |
| H092 | C09 | C10 | H101 | 0.1° | 145.0° |
| H092 | C09 | C10 | H102 | 141.0° | 0.0° |
| H091 | C09 | C10 | H101 | 141.0° | 0.0° |
| H091 | C09 | C10 | H102 | 0.1° | 145.0° |
| H161 | C16 | C17 | H171 | 0.3° | 0.2° |
| H161 | C16 | N15 | H151 | 0.1° | 0.0° |
