MLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.40Å | 1.36Å | |
| C1 | C2 | doub | 1.36Å | 1.32Å | |
| C | C6 | doub | 1.36Å | 1.35Å | |
| C2 | C3 | sing | 1.41Å | 1.47Å | |
| C6 | C5 | sing | 1.41Å | 1.36Å | |
| C3 | N | sing | 1.37Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.49Å | |
| C5 | O | doub | 1.22Å | 1.26Å | |
| C4 | C7 | sing | 1.47Å | 1.37Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| CL | C11 | sing | 1.74Å | 1.81Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 130.6° | 129.5° |
| C1 | C | C6 | 135.0° | 129.4° |
| C1 | C | H5 | 112.5° | 115.4° |
| C | C1 | H6 | 114.7° | 115.3° |
| C1 | C2 | C3 | 121.1° | 128.6° |
| C2 | C1 | H6 | 114.7° | 115.2° |
| C1 | C2 | H7 | 119.5° | 115.7° |
| C | C6 | C5 | 131.2° | 128.3° |
| C | C6 | H1 | 114.4° | 115.9° |
| C6 | C | H5 | 112.5° | 115.3° |
| C2 | C3 | N | 117.1° | 123.7° |
| C2 | C3 | C4 | 131.6° | 127.8° |
| C3 | C2 | H7 | 119.4° | 115.7° |
| C6 | C5 | C4 | 118.8° | 127.7° |
| C6 | C5 | O | 118.8° | 116.1° |
| C5 | C6 | H1 | 114.4° | 115.9° |
| N | C3 | C4 | 111.3° | 108.5° |
| C3 | N | C12 | 105.8° | 110.4° |
| C3 | N | H8 | 127.1° | 124.8° |
| C3 | C4 | C5 | 131.7° | 128.7° |
| C3 | C4 | C7 | 106.4° | 106.5° |
| N | C12 | C7 | 110.2° | 108.3° |
| N | C12 | C11 | 131.4° | 132.4° |
| C12 | N | H8 | 127.1° | 124.8° |
| C4 | C5 | O | 122.4° | 116.1° |
| C5 | C4 | C7 | 121.8° | 124.8° |
| C4 | C7 | C12 | 106.3° | 106.3° |
| C4 | C7 | C8 | 131.6° | 133.7° |
| C7 | C12 | C11 | 118.4° | 119.3° |
| C12 | C7 | C8 | 122.1° | 120.0° |
| C12 | C11 | CL | 120.7° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C7 | C8 | C9 | 118.8° | 119.8° |
| C7 | C8 | H2 | 120.6° | 120.1° |
| CL | C11 | C10 | 119.4° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.6° |
| C11 | C10 | H4 | 119.9° | 119.7° |
| C8 | C9 | C10 | 120.4° | 120.4° |
| C9 | C8 | H2 | 120.6° | 120.2° |
| C8 | C9 | H3 | 119.8° | 119.8° |
| C10 | C9 | H3 | 119.8° | 119.8° |
| C9 | C10 | H4 | 119.8° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H6 | 180.0° | 180.0° |
| C1 | C | C6 | H5 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C | C6 | C5 | 0.1° | 0.1° |
| C1 | C | C6 | H1 | 179.9° | 179.9° |
| C | C1 | C2 | H7 | 179.9° | 179.9° |
| C2 | C1 | C | C6 | 0.3° | 0.1° |
| C1 | C2 | C3 | H7 | 180.0° | 179.6° |
| C1 | C2 | C3 | N | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.7° |
| C2 | C1 | C | H5 | 179.7° | 180.0° |
| C | C6 | C5 | H1 | 180.0° | 180.0° |
| C | C6 | C5 | C4 | 0.7° | 0.0° |
| C | C6 | C5 | O | 179.4° | 180.0° |
| C6 | C | C1 | H6 | 179.7° | 179.9° |
| C2 | C3 | N | C4 | 179.6° | 179.2° |
| C2 | C3 | N | C12 | 179.8° | 179.6° |
| C2 | C3 | C4 | C5 | 1.0° | 0.7° |
| C2 | C3 | C4 | C7 | 179.7° | 179.6° |
| C3 | C2 | C1 | H6 | 179.9° | 179.7° |
| C2 | C3 | N | H8 | 0.2° | 0.0° |
| C6 | C5 | C4 | C3 | 1.4° | 0.4° |
| C6 | C5 | C4 | O | 179.8° | 180.0° |
| C6 | C5 | C4 | C7 | 179.5° | 180.0° |
| C5 | C6 | C | H5 | 179.9° | 180.0° |
| C3 | N | C12 | H8 | 180.0° | 179.6° |
| N | C3 | C4 | C5 | 179.4° | 179.9° |
| N | C3 | C4 | C7 | 0.2° | 0.4° |
| C3 | N | C12 | C7 | 0.1° | 0.3° |
| C3 | N | C12 | C11 | 179.8° | 179.8° |
| N | C3 | C2 | H7 | 0.4° | 0.6° |
| C4 | C3 | N | C12 | 0.2° | 0.4° |
| C3 | C4 | C5 | C7 | 179.2° | 179.6° |
| C3 | C4 | C5 | O | 178.8° | 179.6° |
| C3 | C4 | C7 | C12 | 0.1° | 0.2° |
| C3 | C4 | C7 | C8 | 178.6° | 179.7° |
| C4 | C3 | C2 | H7 | 179.9° | 179.7° |
| C4 | C3 | N | H8 | 179.8° | 179.2° |
| N | C12 | C7 | C4 | 0.0° | 0.0° |
| N | C12 | C7 | C11 | 179.9° | 180.0° |
| N | C12 | C7 | C8 | 178.9° | 180.0° |
| N | C12 | C11 | CL | 0.3° | 0.0° |
| N | C12 | C11 | C10 | 179.4° | 180.0° |
| C5 | C4 | C7 | C12 | 179.4° | 179.9° |
| C5 | C4 | C7 | C8 | 0.8° | 0.0° |
| C4 | C5 | C6 | H1 | 179.2° | 180.0° |
| O | C5 | C4 | C7 | 0.4° | 0.0° |
| O | C5 | C6 | H1 | 0.6° | 0.0° |
| C4 | C7 | C12 | C8 | 178.8° | 180.0° |
| C4 | C7 | C12 | C11 | 179.9° | 180.0° |
| C4 | C7 | C8 | C9 | 179.6° | 180.0° |
| C4 | C7 | C8 | H2 | 0.4° | 0.0° |
| C7 | C12 | C11 | CL | 179.8° | 180.0° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C7 | C8 | C9 | 1.1° | 0.0° |
| C12 | C7 | C8 | H2 | 178.9° | 180.0° |
| C7 | C12 | N | H8 | 179.9° | 179.4° |
| C11 | C12 | C7 | C8 | 1.0° | 0.0° |
| C12 | C11 | CL | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C12 | N | H8 | 0.2° | 0.6° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H3 | 179.4° | 179.9° |
| CL | C11 | C10 | C9 | 179.7° | 180.0° |
| CL | C11 | C10 | H4 | 0.3° | 0.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H3 | 179.9° | 179.9° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | H4 | 179.9° | 180.0° |
| C10 | C9 | C8 | H2 | 179.4° | 180.0° |
| H1 | C6 | C | H5 | 0.1° | 0.0° |
| H2 | C8 | C9 | H3 | 0.6° | 0.1° |
| H3 | C9 | C10 | H4 | 0.1° | 0.1° |
| H5 | C | C1 | H6 | 0.3° | 0.0° |
| H6 | C1 | C2 | H7 | 0.1° | 0.1° |
