A1BM2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.7° | 109.4° |
| C1 | C2 | C4 | 109.3° | 109.5° |
| C1 | C2 | C5 | 110.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.2° | 109.5° |
| C3 | C2 | C5 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H4 | 109.4° | 109.5° |
| C4 | C2 | C5 | 109.7° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C5 | C6 | 129.3° | 125.7° |
| C2 | C5 | N3 | 120.9° | 125.7° |
| C5 | C6 | N1 | 107.1° | 107.1° |
| C6 | C5 | N3 | 109.4° | 108.6° |
| C5 | C6 | H10 | 126.4° | 126.5° |
| C6 | N1 | C7 | 133.1° | 132.7° |
| C6 | N1 | C10 | 106.8° | 107.2° |
| N1 | C6 | H10 | 126.4° | 126.5° |
| N1 | C7 | C8 | 118.5° | 119.1° |
| C7 | N1 | C10 | 119.9° | 120.1° |
| N1 | C7 | H11 | 120.8° | 120.4° |
| C7 | C8 | C9 | 118.8° | 119.3° |
| C8 | C7 | H11 | 120.7° | 120.5° |
| C7 | C8 | H12 | 120.6° | 120.3° |
| C8 | C9 | N2 | 124.2° | 120.4° |
| C9 | C8 | H12 | 120.6° | 120.3° |
| C8 | C9 | H13 | 117.9° | 119.8° |
| C9 | N2 | C10 | 116.7° | 120.9° |
| N2 | C9 | H13 | 117.9° | 119.8° |
| N2 | C10 | N3 | 128.8° | 131.9° |
| N2 | C10 | N1 | 121.8° | 120.2° |
| C10 | N3 | C5 | 107.1° | 109.2° |
| N3 | C10 | N1 | 109.5° | 107.8° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.4° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H6 | C3 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 119.3° | 120.0° |
| C1 | C2 | C3 | C5 | 120.7° | 119.9° |
| C1 | C2 | C4 | C5 | 121.2° | 120.0° |
| C1 | C2 | C5 | C6 | 134.8° | 75.0° |
| C1 | C2 | C5 | N3 | 52.4° | 104.8° |
| C1 | C2 | C4 | H8 | 180.0° | 60.0° |
| C1 | C2 | C4 | H7 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.1° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 119.9° | 120.1° |
| C3 | C2 | C5 | C6 | 105.5° | 44.9° |
| C3 | C2 | C5 | N3 | 67.2° | 135.3° |
| C3 | C2 | C4 | H8 | 61.1° | 179.9° |
| C3 | C2 | C4 | H7 | 58.9° | 60.0° |
| C3 | C2 | C4 | H9 | 178.9° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H4 | 120.0° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.0° |
| C4 | C2 | C5 | C6 | 14.3° | 165.0° |
| C4 | C2 | C5 | N3 | 173.0° | 15.2° |
| C2 | C4 | H8 | H7 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C4 | C2 | C1 | H1 | 60.8° | 180.0° |
| C4 | C2 | C1 | H3 | 59.2° | 60.0° |
| C4 | C2 | C1 | H2 | 179.2° | 60.0° |
| C4 | C2 | C3 | H5 | 60.7° | 60.0° |
| C4 | C2 | C3 | H6 | 179.2° | 60.0° |
| C4 | C2 | C3 | H4 | 59.3° | 180.0° |
| C2 | C5 | C6 | N3 | 173.4° | 179.8° |
| C2 | C5 | C6 | N1 | 177.1° | 180.0° |
| C2 | C5 | N3 | C10 | 176.8° | 179.8° |
| C5 | C2 | C4 | H8 | 58.8° | 60.0° |
| C5 | C2 | C4 | H7 | 178.8° | 60.0° |
| C5 | C2 | C4 | H9 | 61.2° | 180.0° |
| C2 | C5 | C6 | H10 | 2.8° | 0.0° |
| C5 | C2 | C1 | H1 | 59.9° | 60.0° |
| C5 | C2 | C1 | H3 | 179.9° | 60.0° |
| C5 | C2 | C1 | H2 | 60.0° | 180.0° |
| C5 | C2 | C3 | H5 | 59.3° | 180.0° |
| C5 | C2 | C3 | H6 | 60.7° | 60.0° |
| C5 | C2 | C3 | H4 | 179.3° | 59.9° |
| C5 | C6 | N1 | H10 | 180.0° | 180.0° |
| C5 | C6 | N1 | C7 | 177.5° | 180.0° |
| C6 | C5 | N3 | C10 | 2.7° | 0.0° |
| C5 | C6 | N1 | C10 | 3.3° | 0.3° |
| C6 | N1 | C7 | C10 | 173.7° | 179.7° |
| C6 | N1 | C7 | C8 | 176.6° | 179.7° |
| C6 | N1 | C10 | N2 | 177.7° | 179.8° |
| C6 | N1 | C10 | N3 | 1.6° | 0.2° |
| N1 | C6 | C5 | N3 | 3.8° | 0.2° |
| C6 | N1 | C7 | H11 | 3.4° | 0.3° |
| N1 | C7 | C8 | H11 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | N1 | C10 | N2 | 2.6° | 0.0° |
| C7 | N1 | C10 | N3 | 176.8° | 180.0° |
| C7 | N1 | C6 | H10 | 2.5° | 0.0° |
| N1 | C7 | C8 | H12 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 4.1° | 0.0° |
| C8 | C7 | N1 | C10 | 2.9° | 0.0° |
| C7 | C8 | C9 | H13 | 175.8° | 180.0° |
| C8 | C9 | N2 | H13 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 4.5° | 0.0° |
| C9 | C8 | C7 | H11 | 179.9° | 180.0° |
| C9 | N2 | C10 | N3 | 179.6° | 180.0° |
| C9 | N2 | C10 | N1 | 1.2° | 0.0° |
| N2 | C9 | C8 | H12 | 175.9° | 180.0° |
| N2 | C10 | N3 | N1 | 179.3° | 180.0° |
| N2 | C10 | N3 | C5 | 180.0° | 179.9° |
| C10 | N2 | C9 | H13 | 175.4° | 180.0° |
| C5 | N3 | C10 | N1 | 0.6° | 0.1° |
| N3 | C5 | C6 | H10 | 176.2° | 179.8° |
| C10 | N1 | C6 | H10 | 176.7° | 179.7° |
| C10 | N1 | C7 | H11 | 177.0° | 180.0° |
| H8 | C4 | H7 | H9 | 120.0° | 120.0° |
| H11 | C7 | C8 | H12 | 0.1° | 0.0° |
| H12 | C8 | C9 | H13 | 4.2° | 0.0° |
| H1 | C1 | H3 | H2 | 119.9° | 120.0° |
| H5 | C3 | H6 | H4 | 120.0° | 120.1° |
