A1MB7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.53Å | |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| O1 | C12 | doub | 1.21Å | 1.26Å | |
| C2 | CL2 | sing | 1.74Å | 1.75Å | |
| N2 | C3 | doub | 1.31Å | 1.37Å | Aromatic |
| O2 | C12 | sing | 1.35Å | 1.26Å | |
| C3 | CL1 | sing | 1.74Å | 1.76Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 105.1° | 107.9° |
| C2 | C1 | C4 | 126.0° | 126.1° |
| C1 | C2 | N1 | 110.4° | 107.7° |
| C1 | C2 | CL2 | 125.4° | 126.1° |
| C3 | C1 | C4 | 128.8° | 126.0° |
| C1 | C3 | N2 | 109.7° | 108.2° |
| C1 | C3 | CL1 | 126.2° | 125.9° |
| C1 | C4 | C5 | 112.1° | 109.5° |
| C1 | C4 | H2 | 108.8° | 109.5° |
| C1 | C4 | H3 | 108.8° | 109.5° |
| N2 | N1 | C2 | 108.4° | 107.9° |
| N1 | N2 | C3 | 106.4° | 108.2° |
| N2 | N1 | H1 | 125.8° | 126.1° |
| N1 | C2 | CL2 | 124.2° | 126.1° |
| C2 | N1 | H1 | 125.8° | 126.0° |
| O1 | C12 | O2 | 120.7° | 120.0° |
| O1 | C12 | C9 | 119.3° | 120.0° |
| N2 | C3 | CL1 | 124.1° | 125.9° |
| O2 | C12 | C9 | 120.0° | 120.0° |
| C12 | O2 | H10 | 109.5° | 117.0° |
| C4 | C5 | C6 | 112.0° | 109.5° |
| C5 | C4 | H2 | 108.8° | 109.5° |
| C5 | C4 | H3 | 108.8° | 109.4° |
| C4 | C5 | H4 | 108.8° | 109.4° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | C7 | 122.7° | 119.8° |
| C5 | C6 | C11 | 117.9° | 119.9° |
| C6 | C5 | H4 | 108.8° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C7 | C6 | C11 | 119.4° | 120.3° |
| C6 | C7 | C8 | 119.7° | 120.1° |
| C6 | C7 | H6 | 120.1° | 119.9° |
| C6 | C11 | C10 | 121.0° | 120.2° |
| C6 | C11 | H9 | 119.5° | 119.9° |
| C7 | C8 | C9 | 120.4° | 119.9° |
| C8 | C7 | H6 | 120.2° | 119.9° |
| C7 | C8 | H7 | 119.8° | 120.1° |
| C8 | C9 | C10 | 119.8° | 119.7° |
| C8 | C9 | C12 | 121.4° | 120.1° |
| C9 | C8 | H7 | 119.8° | 120.0° |
| C10 | C9 | C12 | 118.8° | 120.2° |
| C9 | C10 | C11 | 119.7° | 119.8° |
| C9 | C10 | H8 | 120.1° | 120.1° |
| C11 | C10 | H8 | 120.1° | 120.1° |
| C10 | C11 | H9 | 119.5° | 119.9° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.2° | 180.0° |
| C1 | C2 | N1 | N2 | 1.1° | 0.1° |
| C1 | C2 | N1 | CL2 | 179.2° | 180.0° |
| C2 | C1 | C3 | N2 | 0.5° | 0.0° |
| C2 | C1 | C3 | CL1 | 179.8° | 180.0° |
| C2 | C1 | C4 | C5 | 120.9° | 90.0° |
| C1 | C2 | N1 | H1 | 178.9° | 179.7° |
| C2 | C1 | C4 | H2 | 0.5° | 30.0° |
| C2 | C1 | C4 | H3 | 118.7° | 150.0° |
| C1 | C3 | N2 | N1 | 1.2° | 0.0° |
| C3 | C1 | C2 | N1 | 0.4° | 0.0° |
| C3 | C1 | C2 | CL2 | 179.6° | 180.0° |
| C1 | C3 | N2 | CL1 | 179.3° | 180.0° |
| C3 | C1 | C4 | C5 | 60.1° | 90.0° |
| C3 | C1 | C4 | H2 | 179.5° | 150.0° |
| C3 | C1 | C4 | H3 | 60.3° | 30.0° |
| C4 | C1 | C2 | N1 | 178.8° | 180.0° |
| C4 | C1 | C2 | CL2 | 0.4° | 0.0° |
| C4 | C1 | C3 | N2 | 179.7° | 180.0° |
| C4 | C1 | C3 | CL1 | 1.0° | 0.0° |
| C1 | C4 | C5 | H2 | 120.4° | 120.0° |
| C1 | C4 | C5 | H3 | 120.4° | 120.0° |
| C1 | C4 | C5 | C6 | 175.0° | 180.0° |
| C1 | C4 | H2 | H3 | 118.8° | 120.0° |
| C1 | C4 | C5 | H4 | 54.7° | 60.0° |
| C1 | C4 | C5 | H5 | 64.6° | 60.0° |
| N2 | N1 | C2 | H1 | 180.0° | 179.8° |
| N2 | N1 | C2 | CL2 | 179.7° | 180.0° |
| N1 | N2 | C3 | CL1 | 179.5° | 180.0° |
| C2 | N1 | N2 | C3 | 1.4° | 0.1° |
| O1 | C12 | O2 | C9 | 179.4° | 180.0° |
| O1 | C12 | C9 | C8 | 177.9° | 0.0° |
| O1 | C12 | C9 | C10 | 1.4° | 179.8° |
| O1 | C12 | O2 | H10 | 0.0° | 0.0° |
| CL2 | C2 | N1 | H1 | 0.3° | 0.2° |
| C3 | N2 | N1 | H1 | 178.6° | 179.7° |
| O2 | C12 | C9 | C8 | 1.5° | 180.0° |
| O2 | C12 | C9 | C10 | 179.2° | 0.2° |
| C4 | C5 | C6 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | H5 | 120.4° | 120.0° |
| C4 | C5 | C6 | C7 | 25.4° | 90.1° |
| C4 | C5 | C6 | C11 | 155.0° | 90.3° |
| C5 | C4 | H2 | H3 | 118.8° | 120.0° |
| C4 | C5 | H4 | H5 | 118.8° | 120.0° |
| C5 | C6 | C7 | C11 | 179.6° | 179.6° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 178.8° | 180.0° |
| C6 | C5 | C4 | H2 | 64.6° | 60.0° |
| C6 | C5 | C4 | H3 | 54.7° | 60.0° |
| C6 | C5 | H4 | H5 | 118.9° | 120.0° |
| C5 | C6 | C7 | H6 | 0.4° | 0.1° |
| C5 | C6 | C11 | H9 | 1.2° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.1° |
| C7 | C6 | C11 | C10 | 0.8° | 0.4° |
| C7 | C6 | C5 | H4 | 145.7° | 29.9° |
| C7 | C6 | C5 | H5 | 95.0° | 150.0° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C7 | C6 | C11 | H9 | 179.2° | 179.7° |
| C11 | C6 | C7 | C8 | 0.0° | 0.4° |
| C6 | C11 | C10 | C9 | 0.9° | 0.1° |
| C6 | C11 | C10 | H9 | 180.0° | 179.9° |
| C11 | C6 | C5 | H4 | 34.6° | 149.7° |
| C11 | C6 | C5 | H5 | 84.6° | 29.7° |
| C11 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C11 | C10 | H8 | 179.1° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.2° |
| C7 | C8 | C9 | C12 | 179.9° | 180.0° |
| C8 | C9 | C10 | C12 | 179.3° | 179.8° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C8 | C7 | H6 | 179.3° | 180.0° |
| C8 | C9 | C10 | H8 | 179.8° | 179.8° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | H7 | 179.4° | 179.8° |
| C9 | C10 | C11 | H9 | 179.1° | 180.0° |
| C12 | C9 | C10 | C11 | 179.2° | 180.0° |
| C12 | C9 | C8 | H7 | 0.1° | 0.1° |
| C12 | C9 | C10 | H8 | 0.9° | 0.1° |
| C9 | C12 | O2 | H10 | 179.4° | 180.0° |
| H2 | C4 | C5 | H4 | 175.1° | 60.0° |
| H2 | C4 | C5 | H5 | 55.8° | NaN° |
| H3 | C4 | C5 | H4 | 65.7° | 180.0° |
| H3 | C4 | C5 | H5 | 175.0° | 60.0° |
| H6 | C7 | C8 | H7 | 0.7° | 0.0° |
| H8 | C10 | C11 | H9 | 0.9° | 0.1° |
