A1IBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.38Å | 1.36Å | |
| N2 | C6 | sing | 1.36Å | 1.36Å | |
| C6 | N3 | sing | 1.37Å | 1.29Å | |
| C6 | N4 | doub | 1.31Å | 1.35Å | |
| N4 | C7 | sing | 1.34Å | 1.31Å | |
| C7 | S1 | doub | 1.71Å | 1.67Å | |
| C7 | C8 | sing | 1.41Å | 1.47Å | |
| C8 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C2 | C3 | C4 | 112.9° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.5° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.3° | 109.4° |
| C3 | C4 | N1 | 121.7° | 125.1° |
| C3 | C4 | N5 | 126.8° | 125.2° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C4 | C3 | H7 | 108.6° | 109.4° |
| C4 | N1 | C5 | 104.9° | 109.7° |
| N1 | C4 | N5 | 111.5° | 109.7° |
| N1 | C5 | N2 | 128.4° | 134.2° |
| N1 | C5 | C8 | 111.9° | 107.3° |
| C5 | N2 | C6 | 119.3° | 119.9° |
| N2 | C5 | C8 | 119.6° | 118.5° |
| C5 | N2 | H8 | 120.3° | 120.0° |
| N2 | C6 | N3 | 117.6° | 119.1° |
| N2 | C6 | N4 | 123.0° | 121.9° |
| C6 | N2 | H8 | 120.4° | 120.1° |
| N3 | C6 | N4 | 119.4° | 119.0° |
| C6 | N3 | H10 | 120.0° | 120.0° |
| C6 | N3 | H9 | 120.0° | 119.9° |
| C6 | N4 | C7 | 120.4° | 121.4° |
| N4 | C7 | S1 | 113.4° | 120.3° |
| N4 | C7 | C8 | 118.9° | 119.3° |
| S1 | C7 | C8 | 127.6° | 120.4° |
| C7 | C8 | N5 | 137.9° | 134.7° |
| C7 | C8 | C5 | 118.3° | 119.0° |
| C8 | N5 | C4 | 107.9° | 107.0° |
| N5 | C8 | C5 | 103.7° | 106.3° |
| C8 | N5 | H11 | 126.0° | 126.5° |
| C4 | N5 | H11 | 126.0° | 126.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | N3 | H9 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.1° | 120.1° |
| C1 | C2 | C3 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 90.5° | 180.0° |
| C1 | C2 | C3 | H6 | 149.0° | 59.9° |
| C1 | C2 | C3 | H7 | 30.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.7° | 120.0° |
| C2 | C3 | C4 | H6 | 120.5° | 120.0° |
| C2 | C3 | C4 | H7 | 120.5° | 120.0° |
| C2 | C3 | C4 | N1 | 94.0° | 55.0° |
| C2 | C3 | C4 | N5 | 89.2° | 125.2° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.7° | 119.9° |
| C3 | C4 | N1 | N5 | 177.2° | 179.8° |
| C3 | C4 | N1 | C5 | 179.5° | 179.7° |
| C3 | C4 | N5 | C8 | 178.4° | 179.8° |
| C4 | C3 | H6 | H7 | 118.5° | 120.0° |
| C4 | C3 | C2 | H4 | 29.6° | 59.9° |
| C4 | C3 | C2 | H5 | 149.4° | 60.0° |
| C3 | C4 | N5 | H11 | 1.6° | 0.3° |
| C4 | N1 | C5 | N2 | 174.1° | 180.0° |
| N1 | C4 | N5 | C8 | 1.4° | 0.0° |
| C4 | N1 | C5 | C8 | 2.4° | 0.0° |
| N1 | C4 | C3 | H6 | 145.5° | 65.0° |
| N1 | C4 | C3 | H7 | 26.5° | 175.0° |
| N1 | C4 | N5 | H11 | 178.6° | 179.9° |
| N1 | C5 | N2 | C8 | 176.3° | 180.0° |
| N1 | C5 | N2 | C6 | 173.8° | 180.0° |
| N1 | C5 | C8 | C7 | 177.6° | 180.0° |
| N1 | C5 | C8 | N5 | 1.6° | 0.0° |
| C5 | N1 | C4 | N5 | 2.3° | 0.0° |
| N1 | C5 | N2 | H8 | 6.2° | 0.0° |
| C5 | N2 | C6 | H8 | 180.0° | 180.0° |
| C5 | N2 | C6 | N3 | 177.9° | 180.0° |
| C5 | N2 | C6 | N4 | 0.3° | 0.0° |
| N2 | C5 | C8 | C7 | 0.7° | 0.0° |
| N2 | C5 | C8 | N5 | 175.3° | 180.0° |
| N2 | C6 | N3 | N4 | 177.6° | 180.0° |
| N2 | C6 | N4 | C7 | 5.6° | 0.1° |
| C6 | N2 | C5 | C8 | 2.5° | 0.0° |
| N2 | C6 | N3 | H10 | 177.6° | 179.9° |
| N2 | C6 | N3 | H9 | 2.4° | 0.0° |
| N3 | C6 | N4 | C7 | 171.9° | 180.0° |
| N3 | C6 | N2 | H8 | 2.2° | 0.0° |
| C6 | N3 | H10 | H9 | 180.0° | 179.9° |
| C6 | N4 | C7 | S1 | 173.7° | 180.0° |
| C6 | N4 | C7 | C8 | 8.7° | 0.1° |
| N4 | C6 | N2 | H8 | 179.7° | 180.0° |
| N4 | C6 | N3 | H10 | 0.0° | 0.0° |
| N4 | C6 | N3 | H9 | 180.0° | 179.9° |
| N4 | C7 | S1 | C8 | 177.3° | 179.9° |
| N4 | C7 | C8 | N5 | 167.8° | 180.0° |
| N4 | C7 | C8 | C5 | 6.4° | 0.1° |
| S1 | C7 | C8 | N5 | 9.4° | 0.1° |
| S1 | C7 | C8 | C5 | 176.4° | 180.0° |
| C7 | C8 | N5 | C5 | 174.8° | 179.9° |
| C7 | C8 | N5 | C4 | 174.9° | 179.9° |
| C7 | C8 | N5 | H11 | 5.1° | 0.1° |
| C8 | N5 | C4 | H11 | 180.0° | 179.9° |
| C4 | N5 | C8 | C5 | 0.1° | 0.0° |
| N5 | C4 | C3 | H6 | 31.3° | 114.7° |
| N5 | C4 | C3 | H7 | 150.3° | 5.2° |
| C8 | C5 | N2 | H8 | 177.5° | 180.0° |
| C5 | C8 | N5 | H11 | 179.9° | 179.9° |
| H6 | C3 | C2 | H4 | 90.9° | 180.0° |
| H6 | C3 | C2 | H5 | 28.8° | 60.1° |
| H7 | C3 | C2 | H4 | 150.1° | 60.1° |
| H7 | C3 | C2 | H5 | 90.1° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 59.9° |
| H1 | C1 | C2 | H5 | 59.9° | 60.0° |
| H2 | C1 | C2 | H4 | 60.1° | 179.9° |
| H2 | C1 | C2 | H5 | 179.9° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.1° |
| H3 | C1 | C2 | H5 | 60.1° | 180.0° |
