A1BST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | C10 | sing | 1.39Å | 1.34Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C12 | sing | 1.54Å | 1.53Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.7° | 120.0° |
| N | C | C1 | 116.3° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 120.9° | 120.0° |
| C | C1 | C2 | 112.2° | 109.5° |
| C | C1 | C12 | 107.8° | 109.4° |
| C | C1 | H | 109.7° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.6° |
| C2 | C1 | C12 | 108.1° | 109.2° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C2 | C1 | H | 109.4° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C3 | C2 | H3 | 109.0° | 109.4° |
| C3 | C4 | N1 | 110.6° | 108.8° |
| C3 | C4 | H7 | 109.2° | 109.6° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | N1 | C5 | 125.9° | 120.6° |
| C4 | N1 | C12 | 112.9° | 118.8° |
| N1 | C4 | H7 | 109.2° | 109.5° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 122.2° | 120.0° |
| N1 | C5 | C6 | 116.1° | 120.0° |
| C5 | N1 | C12 | 120.9° | 120.6° |
| O1 | C5 | C6 | 121.7° | 120.0° |
| C5 | C6 | C7 | 112.0° | 109.5° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| C6 | C7 | C8 | 121.1° | 120.8° |
| C6 | C7 | C11 | 120.2° | 120.7° |
| C7 | C6 | H10 | 108.8° | 109.4° |
| C7 | C6 | H9 | 108.9° | 109.5° |
| C7 | C8 | C9 | 119.2° | 119.4° |
| C8 | C7 | C11 | 118.6° | 118.5° |
| C7 | C8 | H11 | 120.4° | 120.3° |
| C8 | C9 | N2 | 123.4° | 120.9° |
| C9 | C8 | H11 | 120.4° | 120.4° |
| C8 | C9 | H12 | 118.3° | 119.6° |
| C9 | N2 | C10 | 117.6° | 121.6° |
| N2 | C9 | H12 | 118.3° | 119.5° |
| N2 | C10 | N3 | 116.8° | 119.7° |
| N2 | C10 | C11 | 122.3° | 120.6° |
| N3 | C10 | C11 | 120.9° | 119.7° |
| C10 | N3 | H13 | 109.5° | 120.0° |
| C10 | N3 | H14 | 109.5° | 120.0° |
| C10 | C11 | C7 | 118.8° | 119.1° |
| C10 | C11 | H15 | 120.6° | 120.4° |
| C7 | C11 | H15 | 120.6° | 120.5° |
| N1 | C12 | C1 | 109.4° | 108.5° |
| N1 | C12 | H17 | 109.5° | 109.6° |
| N1 | C12 | H16 | 109.5° | 109.6° |
| C1 | C12 | H17 | 109.5° | 109.7° |
| C1 | C12 | H16 | 109.5° | 109.9° |
| C12 | C1 | H | 109.5° | 109.6° |
| H13 | N3 | H14 | 109.4° | 120.0° |
| H7 | C4 | H8 | 109.4° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.3° | 180.0° |
| N | C | C1 | C2 | 117.3° | 180.0° |
| N | C | C1 | C12 | 123.8° | 60.3° |
| N | C | C1 | H | 4.6° | 59.9° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 66.2° | 0.0° |
| O | C | C1 | C12 | 52.8° | 119.7° |
| O | C | C1 | H | 172.0° | 120.1° |
| O | C | N | H1 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C12 | 118.7° | 119.8° |
| C | C1 | C2 | H | 122.0° | 120.1° |
| C | C1 | C2 | C3 | 175.0° | 178.7° |
| C | C1 | C12 | N1 | 178.4° | 174.7° |
| C | C1 | C12 | H | 119.3° | 120.2° |
| C | C1 | C2 | H4 | 64.7° | 61.3° |
| C | C1 | C2 | H3 | 54.7° | 58.6° |
| C | C1 | C12 | H17 | 58.4° | 65.6° |
| C | C1 | C12 | H16 | 61.6° | 54.9° |
| C1 | C | N | H1 | 176.5° | 0.0° |
| C1 | C | N | H2 | 3.5° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.1° |
| C1 | C2 | C3 | C4 | 52.8° | 61.4° |
| C2 | C1 | C12 | N1 | 60.1° | 54.8° |
| C2 | C1 | C12 | H | 119.2° | 120.0° |
| C1 | C2 | C3 | H6 | 67.5° | 178.7° |
| C1 | C2 | C3 | H5 | 173.0° | 58.6° |
| C1 | C2 | H4 | H3 | 119.1° | 120.0° |
| C2 | C1 | C12 | H17 | 179.9° | 174.6° |
| C2 | C1 | C12 | H16 | 59.9° | 64.9° |
| C2 | C3 | C4 | H6 | 120.3° | 119.9° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 51.9° | 54.6° |
| C3 | C2 | C1 | C12 | 56.3° | 61.5° |
| C2 | C3 | C4 | H7 | 172.0° | 65.1° |
| C2 | C3 | C4 | H8 | 68.3° | 174.5° |
| C2 | C3 | H6 | H5 | 119.3° | 120.1° |
| C3 | C2 | H4 | H3 | 119.1° | 119.9° |
| C3 | C2 | C1 | H | 63.0° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 115.8° | 126.4° |
| C3 | C4 | N1 | C12 | 58.0° | 53.9° |
| C3 | C4 | H7 | H8 | 119.5° | 120.5° |
| C4 | C3 | H6 | H5 | 119.2° | 120.1° |
| C4 | C3 | C2 | H4 | 173.0° | 58.7° |
| C4 | C3 | C2 | H3 | 67.5° | 178.6° |
| C4 | N1 | C5 | C12 | 173.3° | 179.7° |
| C4 | N1 | C5 | O1 | 173.6° | 180.0° |
| C4 | N1 | C5 | C6 | 8.6° | 0.0° |
| C4 | N1 | C12 | C1 | 62.7° | 53.9° |
| N1 | C4 | H7 | H8 | 119.5° | 120.3° |
| N1 | C4 | C3 | H6 | 68.4° | 174.5° |
| N1 | C4 | C3 | H5 | 172.1° | 65.4° |
| C4 | N1 | C12 | H17 | 177.4° | 173.7° |
| C4 | N1 | C12 | H16 | 57.3° | 66.1° |
| N1 | C5 | O1 | C6 | 177.7° | 179.9° |
| N1 | C5 | C6 | C7 | 155.6° | 180.0° |
| C5 | N1 | C12 | C1 | 111.4° | 126.4° |
| C5 | N1 | C4 | H7 | 4.4° | 113.8° |
| C5 | N1 | C4 | H8 | 124.0° | 6.4° |
| N1 | C5 | C6 | H10 | 35.2° | 60.0° |
| N1 | C5 | C6 | H9 | 84.0° | 60.0° |
| C5 | N1 | C12 | H17 | 8.5° | 6.6° |
| C5 | N1 | C12 | H16 | 128.6° | 113.7° |
| O1 | C5 | C6 | C7 | 22.3° | 0.1° |
| O1 | C5 | N1 | C12 | 13.1° | 0.3° |
| O1 | C5 | C6 | H10 | 142.6° | 120.0° |
| O1 | C5 | C6 | H9 | 98.1° | 120.0° |
| C5 | C6 | C7 | H10 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 68.4° | 90.0° |
| C5 | C6 | C7 | C11 | 113.3° | 90.4° |
| C6 | C5 | N1 | C12 | 164.7° | 179.7° |
| C5 | C6 | H10 | H9 | 118.9° | 120.0° |
| C6 | C7 | C8 | C11 | 178.3° | 179.7° |
| C6 | C7 | C8 | C9 | 178.3° | 180.0° |
| C6 | C7 | C11 | C10 | 178.5° | 180.0° |
| C7 | C6 | H10 | H9 | 118.9° | 120.1° |
| C6 | C7 | C8 | H11 | 1.6° | 0.0° |
| C6 | C7 | C11 | H15 | 1.5° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 0.2° | 0.0° |
| C8 | C7 | C11 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | H10 | 51.9° | 30.0° |
| C8 | C7 | C6 | H9 | 171.2° | 150.0° |
| C8 | C7 | C11 | H15 | 179.8° | 179.7° |
| C7 | C8 | C9 | H12 | 179.8° | 180.0° |
| C8 | C9 | N2 | H12 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 0.4° | 0.3° |
| C9 | C8 | C7 | C11 | 0.1° | 0.3° |
| C9 | N2 | C10 | N3 | 179.3° | 179.7° |
| C9 | N2 | C10 | C11 | 0.3° | 0.3° |
| N2 | C9 | C8 | H11 | 179.8° | 180.0° |
| N2 | C10 | N3 | C11 | 179.6° | 180.0° |
| N2 | C10 | C11 | C7 | 0.0° | 0.0° |
| N2 | C10 | N3 | H13 | 0.0° | 179.9° |
| N2 | C10 | N3 | H14 | 120.0° | 0.0° |
| N2 | C10 | C11 | H15 | 180.0° | 180.0° |
| C10 | N2 | C9 | H12 | 179.6° | 179.7° |
| N3 | C10 | C11 | C7 | 179.6° | 180.0° |
| C10 | N3 | H13 | H14 | 120.0° | 180.0° |
| N3 | C10 | C11 | H15 | 0.4° | 0.0° |
| C10 | C11 | C7 | H15 | 180.0° | 180.0° |
| C11 | C10 | N3 | H13 | 179.6° | 0.1° |
| C11 | C10 | N3 | H14 | 59.6° | 180.0° |
| C11 | C7 | C6 | H10 | 126.3° | 149.7° |
| C11 | C7 | C6 | H9 | 7.1° | 29.7° |
| C11 | C7 | C8 | H11 | 179.9° | 179.7° |
| N1 | C12 | C1 | H17 | 120.0° | 119.7° |
| N1 | C12 | C1 | H16 | 120.0° | 119.8° |
| C12 | N1 | C4 | H7 | 178.2° | 65.9° |
| C12 | N1 | C4 | H8 | 62.2° | 173.8° |
| N1 | C12 | H17 | H16 | 120.0° | 120.3° |
| N1 | C12 | C1 | H | 59.1° | 65.1° |
| C12 | C1 | C2 | H4 | 176.6° | 58.5° |
| C12 | C1 | C2 | H3 | 64.0° | 178.5° |
| C1 | C12 | H17 | H16 | 120.1° | 120.7° |
| H7 | C4 | C3 | H6 | 51.8° | 54.8° |
| H7 | C4 | C3 | H5 | 67.7° | 174.9° |
| H8 | C4 | C3 | H6 | 171.4° | 65.6° |
| H8 | C4 | C3 | H5 | 51.9° | 54.5° |
| H11 | C8 | C9 | H12 | 0.2° | 0.0° |
| H6 | C3 | C2 | H4 | 52.8° | 61.3° |
| H6 | C3 | C2 | H3 | 172.2° | 58.7° |
| H5 | C3 | C2 | H4 | 66.7° | 178.6° |
| H5 | C3 | C2 | H3 | 52.7° | 61.5° |
| H4 | C2 | C1 | H | 57.3° | 178.6° |
| H3 | C2 | C1 | H | 176.7° | 61.4° |
| H17 | C12 | C1 | H | 60.9° | 54.6° |
| H16 | C12 | C1 | H | 179.1° | 175.1° |
