A1BM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 111.3° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.4° |
| C1 | C2 | H4 | 109.0° | 109.4° |
| C2 | N1 | C3 | 116.6° | 120.0° |
| C2 | N1 | C5 | 120.3° | 120.0° |
| N1 | C2 | H5 | 109.0° | 109.5° |
| N1 | C2 | H4 | 109.0° | 109.5° |
| N1 | C3 | C4 | 112.6° | 109.5° |
| C3 | N1 | C5 | 123.1° | 120.0° |
| N1 | C3 | H6 | 108.7° | 109.5° |
| N1 | C3 | H7 | 108.7° | 109.5° |
| C3 | C4 | H10 | 109.5° | 109.4° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C4 | C3 | H6 | 108.7° | 109.4° |
| C4 | C3 | H7 | 108.7° | 109.5° |
| N1 | C5 | O1 | 123.3° | 120.0° |
| N1 | C5 | C6 | 118.5° | 120.0° |
| O1 | C5 | C6 | 118.2° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.5° |
| C5 | C6 | N3 | 117.5° | 120.6° |
| C6 | C7 | C8 | 116.0° | 118.3° |
| C7 | C6 | N3 | 121.5° | 118.9° |
| C6 | C7 | H11 | 122.0° | 120.8° |
| C7 | C8 | N2 | 123.4° | 119.1° |
| C8 | C7 | H11 | 122.0° | 120.9° |
| C7 | C8 | H12 | 118.3° | 120.5° |
| C8 | N2 | C9 | 116.4° | 121.1° |
| N2 | C8 | H12 | 118.3° | 120.5° |
| N2 | C9 | C10 | 117.9° | 119.1° |
| N2 | C9 | N3 | 124.6° | 121.9° |
| C10 | C9 | N3 | 117.5° | 119.0° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | N3 | C6 | 118.0° | 120.7° |
| H10 | C4 | H9 | 109.4° | 109.5° |
| H10 | C4 | H8 | 109.4° | 109.4° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H13 | C10 | H15 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H5 | 120.3° | 119.9° |
| C1 | C2 | N1 | H4 | 120.3° | 120.0° |
| C1 | C2 | N1 | C3 | 97.6° | 90.0° |
| C1 | C2 | N1 | C5 | 80.8° | 90.3° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 119.2° | 119.9° |
| C2 | N1 | C3 | C5 | 178.3° | 179.7° |
| C2 | N1 | C3 | C4 | 70.6° | 97.7° |
| C2 | N1 | C5 | O1 | 0.9° | 3.2° |
| C2 | N1 | C5 | C6 | 180.0° | 176.8° |
| N1 | C2 | C1 | H2 | 180.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C1 | H1 | 60.0° | 59.9° |
| N1 | C2 | H5 | H4 | 119.2° | 120.1° |
| C2 | N1 | C3 | H6 | 49.9° | 22.3° |
| C2 | N1 | C3 | H7 | 168.9° | 142.3° |
| N1 | C3 | C4 | H6 | 120.5° | 120.0° |
| N1 | C3 | C4 | H7 | 120.5° | 120.0° |
| C3 | N1 | C5 | O1 | 177.3° | 177.1° |
| C3 | N1 | C5 | C6 | 1.8° | 2.9° |
| N1 | C3 | C4 | H10 | 180.0° | 60.0° |
| N1 | C3 | C4 | H9 | 60.0° | 60.0° |
| N1 | C3 | C4 | H8 | 60.0° | 180.0° |
| C3 | N1 | C2 | H5 | 142.2° | 150.0° |
| C3 | N1 | C2 | H4 | 22.7° | 30.0° |
| N1 | C3 | H6 | H7 | 118.5° | 120.0° |
| C4 | C3 | N1 | C5 | 111.0° | 82.6° |
| C3 | C4 | H10 | H9 | 120.0° | 120.0° |
| C3 | C4 | H10 | H8 | 120.0° | 120.0° |
| C3 | C4 | H9 | H8 | 120.0° | 120.1° |
| C4 | C3 | H6 | H7 | 118.6° | 120.0° |
| N1 | C5 | O1 | C6 | 179.1° | 180.0° |
| N1 | C5 | C6 | C7 | 81.2° | 173.4° |
| N1 | C5 | C6 | N3 | 93.8° | 6.6° |
| C5 | N1 | C2 | H5 | 39.5° | 29.7° |
| C5 | N1 | C2 | H4 | 159.0° | 149.7° |
| C5 | N1 | C3 | H6 | 128.5° | 157.4° |
| C5 | N1 | C3 | H7 | 9.5° | 37.4° |
| O1 | C5 | C6 | C7 | 99.6° | 6.6° |
| O1 | C5 | C6 | N3 | 85.3° | 173.4° |
| C5 | C6 | C7 | N3 | 174.8° | 180.0° |
| C5 | C6 | C7 | C8 | 178.9° | 180.0° |
| C5 | C6 | N3 | C9 | 179.9° | 180.0° |
| C5 | C6 | C7 | H11 | 1.1° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 2.1° | 0.0° |
| C7 | C6 | N3 | C9 | 5.1° | 0.0° |
| C6 | C7 | C8 | H12 | 177.9° | 180.0° |
| C7 | C8 | N2 | H12 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 1.1° | 0.0° |
| C8 | C7 | C6 | N3 | 4.1° | 0.0° |
| C8 | N2 | C9 | C10 | 179.1° | 180.0° |
| C8 | N2 | C9 | N3 | 2.1° | 0.0° |
| N2 | C8 | C7 | H11 | 177.9° | 180.0° |
| N2 | C9 | C10 | N3 | 178.9° | 180.0° |
| N2 | C9 | N3 | C6 | 4.1° | 0.0° |
| C9 | N2 | C8 | H12 | 178.9° | 180.0° |
| N2 | C9 | C10 | H14 | 0.0° | 90.0° |
| N2 | C9 | C10 | H13 | 120.0° | 30.0° |
| N2 | C9 | C10 | H15 | 120.0° | 150.0° |
| C10 | C9 | N3 | C6 | 177.1° | 180.0° |
| C9 | C10 | H14 | H13 | 120.0° | 120.0° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C9 | C10 | H13 | H15 | 120.0° | 120.0° |
| N3 | C9 | C10 | H14 | 178.9° | 90.0° |
| N3 | C9 | C10 | H13 | 58.9° | 150.0° |
| N3 | C9 | C10 | H15 | 61.1° | 30.0° |
| N3 | C6 | C7 | H11 | 175.9° | 179.9° |
| H10 | C4 | H9 | H8 | 120.0° | 120.0° |
| H10 | C4 | C3 | H6 | 59.5° | NaN° |
| H10 | C4 | C3 | H7 | 59.5° | 60.0° |
| H9 | C4 | C3 | H6 | 179.5° | 60.0° |
| H9 | C4 | C3 | H7 | 60.5° | 180.0° |
| H8 | C4 | C3 | H6 | 60.5° | 60.1° |
| H8 | C4 | C3 | H7 | 179.5° | 59.9° |
| H11 | C7 | C8 | H12 | 2.1° | 0.0° |
| H14 | C10 | H13 | H15 | 120.0° | 120.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 59.7° | 60.0° |
| H2 | C1 | C2 | H4 | 59.7° | 60.0° |
| H3 | C1 | C2 | H5 | 60.2° | NaN° |
| H3 | C1 | C2 | H4 | 179.7° | 60.1° |
| H1 | C1 | C2 | H5 | 179.8° | 60.1° |
| H1 | C1 | C2 | H4 | 60.3° | 180.0° |
