M81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C3 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N | sing | 1.47Å | 1.46Å | |
| N | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.52Å | |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | O1 | doub | 1.21Å | 1.26Å | |
| C10 | O | sing | 1.35Å | 1.26Å | |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.47Å | 1.55Å | |
| C11 | O2 | doub | 1.21Å | 1.25Å | |
| C11 | O3 | sing | 1.35Å | 1.26Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O | HA | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C3 | C2 | 118.4° | 120.1° |
| CL | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | C4 | 122.1° | 120.0° |
| C3 | C2 | C1 | 119.2° | 120.0° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C3 | C4 | C5 | 117.1° | 120.0° |
| C3 | C4 | C6 | 121.1° | 120.0° |
| C2 | C1 | C | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C | C5 | 120.1° | 120.0° |
| C | C1 | H1 | 120.0° | 120.0° |
| C1 | C | H | 119.9° | 120.0° |
| C5 | C4 | C6 | 121.8° | 120.0° |
| C4 | C5 | C | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | C6 | N | 114.5° | 109.5° |
| C4 | C6 | H61C | 108.2° | 109.5° |
| C4 | C6 | H62C | 108.2° | 109.5° |
| C5 | C | H | 120.0° | 120.0° |
| C | C5 | H5 | 119.4° | 120.0° |
| C6 | N | N1 | 117.8° | 125.0° |
| C6 | N | C7 | 130.5° | 125.1° |
| N | C6 | H61C | 108.2° | 109.4° |
| N | C6 | H62C | 108.2° | 109.5° |
| N1 | N | C7 | 111.7° | 109.9° |
| N | N1 | C9 | 104.5° | 110.5° |
| N | C7 | C8 | 106.5° | 106.7° |
| N | C7 | C11 | 128.7° | 126.6° |
| N1 | C9 | C10 | 121.1° | 126.3° |
| N1 | C9 | C8 | 111.5° | 107.5° |
| C10 | C9 | C8 | 127.4° | 126.3° |
| C9 | C10 | O1 | 117.3° | 120.0° |
| C9 | C10 | O | 116.4° | 120.0° |
| C9 | C8 | C7 | 105.7° | 105.5° |
| C9 | C8 | H8 | 127.2° | 127.3° |
| O1 | C10 | O | 126.3° | 120.0° |
| C10 | O | HA | 109.5° | 117.0° |
| C8 | C7 | C11 | 124.7° | 126.7° |
| C7 | C8 | H8 | 127.2° | 127.3° |
| C7 | C11 | O2 | 118.8° | 120.0° |
| C7 | C11 | O3 | 116.3° | 120.0° |
| O2 | C11 | O3 | 124.9° | 120.0° |
| C11 | O3 | H3 | 109.5° | 117.0° |
| H61C | C6 | H62C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C3 | C2 | C4 | 178.9° | 179.7° |
| CL | C3 | C2 | C1 | 179.5° | 180.0° |
| CL | C3 | C4 | C5 | 175.6° | 180.0° |
| CL | C3 | C4 | C6 | 7.2° | 0.0° |
| CL | C3 | C2 | H2 | 0.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 4.0° | 0.0° |
| C2 | C3 | C4 | C5 | 3.3° | 0.3° |
| C2 | C3 | C4 | C6 | 174.0° | 179.7° |
| C3 | C2 | C1 | H1 | 176.1° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.3° |
| C3 | C4 | C5 | C6 | 177.2° | 180.0° |
| C3 | C4 | C5 | C | 5.9° | 0.0° |
| C3 | C4 | C6 | N | 169.0° | 81.1° |
| C4 | C3 | C2 | H2 | 178.4° | 179.7° |
| C3 | C4 | C5 | H5 | 174.0° | 180.0° |
| C3 | C4 | C6 | H61C | 48.2° | 159.0° |
| C3 | C4 | C6 | H62C | 70.3° | 39.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 1.4° | 0.3° |
| C2 | C1 | C | H | 178.6° | 180.0° |
| C1 | C | C5 | C4 | 3.7° | 0.3° |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 176.0° | 180.0° |
| C1 | C | C5 | H5 | 176.3° | 179.7° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C5 | C4 | C6 | N | 8.1° | 98.9° |
| C4 | C5 | C | H | 176.3° | 180.0° |
| C5 | C4 | C6 | H61C | 128.9° | 21.0° |
| C5 | C4 | C6 | H62C | 112.6° | 141.0° |
| C6 | C4 | C5 | C | 171.3° | 180.0° |
| C4 | C6 | N | H61C | 120.8° | 120.0° |
| C4 | C6 | N | H62C | 120.7° | 120.1° |
| C4 | C6 | N | N1 | 86.5° | 84.9° |
| C4 | C6 | N | C7 | 91.6° | 94.8° |
| C6 | C4 | C5 | H5 | 8.7° | 0.0° |
| C4 | C6 | H61C | H62C | 117.8° | 120.1° |
| C5 | C | C1 | H1 | 178.6° | 179.7° |
| C6 | N | N1 | C7 | 178.4° | 179.7° |
| C6 | N | N1 | C9 | 178.2° | 180.0° |
| C6 | N | C7 | C8 | 177.9° | 179.9° |
| C6 | N | C7 | C11 | 2.6° | 0.0° |
| N | C6 | H61C | H62C | 117.7° | 119.9° |
| N | N1 | C9 | C10 | 179.5° | 180.0° |
| N | N1 | C9 | C8 | 0.0° | 0.0° |
| N1 | N | C7 | C8 | 0.2° | 0.4° |
| N1 | N | C7 | C11 | 179.2° | 179.7° |
| N1 | N | C6 | H61C | 152.8° | 155.1° |
| N1 | N | C6 | H62C | 34.3° | 35.2° |
| C7 | N | N1 | C9 | 0.1° | 0.2° |
| N | C7 | C8 | C9 | 0.1° | 0.4° |
| N | C7 | C8 | C11 | 179.4° | 179.9° |
| N | C7 | C11 | O2 | 0.8° | 174.5° |
| N | C7 | C11 | O3 | 179.4° | 5.6° |
| C7 | N | C6 | H61C | 29.2° | 25.2° |
| C7 | N | C6 | H62C | 147.7° | 145.1° |
| N | C7 | C8 | H8 | 179.8° | 179.9° |
| N1 | C9 | C10 | C8 | 179.4° | 180.0° |
| N1 | C9 | C10 | O1 | 27.1° | 180.0° |
| N1 | C9 | C10 | O | 152.4° | 0.0° |
| N1 | C9 | C8 | C7 | 0.1° | 0.3° |
| N1 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | O1 | O | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 179.3° | 179.7° |
| C10 | C9 | C8 | H8 | 0.7° | 0.0° |
| C9 | C10 | O | HA | 179.5° | 180.0° |
| C8 | C9 | C10 | O1 | 153.6° | 0.0° |
| C8 | C9 | C10 | O | 26.9° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C9 | C8 | C7 | C11 | 179.3° | 179.8° |
| O1 | C10 | O | HA | 0.0° | 0.0° |
| C8 | C7 | C11 | O2 | 178.6° | 5.7° |
| C8 | C7 | C11 | O3 | 1.3° | 174.3° |
| C7 | C11 | O2 | O3 | 179.8° | 180.0° |
| C11 | C7 | C8 | H8 | 0.7° | 0.0° |
| C7 | C11 | O3 | H3 | 179.8° | 175.0° |
| O2 | C11 | O3 | H3 | 0.0° | 5.0° |
| H2 | C2 | C1 | H1 | 3.9° | 0.0° |
| H1 | C1 | C | H | 1.4° | 0.0° |
| H | C | C5 | H5 | 3.7° | 0.0° |
