DMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C | sing | 1.48Å | 1.53Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | sing | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | N1' | sing | 1.36Å | 1.47Å | |
| C2' | C3' | doub | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.39Å | 1.39Å | Aromatic |
| C3' | CM3 | sing | 1.51Å | 1.53Å | |
| C4' | C5' | doub | 1.39Å | 1.40Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.43Å | |
| C5' | C6' | sing | 1.38Å | 1.40Å | Aromatic |
| C5' | CM5 | sing | 1.51Å | 1.54Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.43Å | |
| C | OXT | sing | 1.35Å | 1.20Å | |
| CM3 | HM31 | sing | 1.09Å | 1.11Å | |
| CM3 | HM32 | sing | 1.09Å | 1.11Å | |
| CM3 | HM33 | sing | 1.09Å | 1.12Å | |
| CM5 | HM51 | sing | 1.09Å | 1.12Å | |
| CM5 | HM52 | sing | 1.09Å | 1.11Å | |
| CM5 | HM53 | sing | 1.09Å | 1.11Å | |
| N1 | N1' | doub | 1.29Å | 1.26Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O4' | HO4' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 119.5° |
| C2 | C1 | N1 | 121.0° | 120.3° |
| C1 | C2 | C3 | 120.7° | 119.6° |
| C1 | C2 | C | 122.7° | 120.2° |
| C6 | C1 | N1 | 119.0° | 120.2° |
| C1 | C6 | C5 | 119.4° | 120.0° |
| C1 | C6 | H6 | 121.1° | 120.0° |
| C1 | N1 | N1' | 116.9° | 120.0° |
| C3 | C2 | C | 116.5° | 120.2° |
| C2 | C3 | C4 | 118.7° | 120.0° |
| C2 | C3 | H3 | 121.6° | 120.0° |
| C2 | C | O | 113.9° | 120.0° |
| C2 | C | OXT | 126.0° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.5° |
| C3 | C4 | H4 | 119.6° | 119.8° |
| C5 | C4 | H4 | 120.1° | 119.8° |
| C4 | C5 | C6 | 120.9° | 120.5° |
| C4 | C5 | H5 | 120.0° | 119.7° |
| C6 | C5 | H5 | 119.1° | 119.8° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C2' | C1' | C6' | 119.7° | 119.8° |
| C2' | C1' | N1' | 119.8° | 120.1° |
| C1' | C2' | C3' | 120.0° | 119.9° |
| C1' | C2' | H2' | 119.8° | 120.1° |
| C6' | C1' | N1' | 120.5° | 120.2° |
| C1' | C6' | C5' | 120.5° | 119.9° |
| C1' | C6' | H6' | 119.7° | 120.0° |
| C1' | N1' | N1 | 122.4° | 119.9° |
| C3' | C2' | H2' | 120.2° | 120.1° |
| C2' | C3' | C4' | 119.9° | 120.1° |
| C2' | C3' | CM3 | 120.9° | 119.9° |
| C4' | C3' | CM3 | 119.2° | 120.0° |
| C3' | C4' | C5' | 120.7° | 120.2° |
| C3' | C4' | O4' | 119.6° | 119.9° |
| C3' | CM3 | HM31 | 120.8° | 109.5° |
| C3' | CM3 | HM32 | 108.1° | 109.5° |
| C3' | CM3 | HM33 | 108.1° | 109.5° |
| C5' | C4' | O4' | 119.8° | 119.9° |
| C4' | C5' | C6' | 119.2° | 120.1° |
| C4' | C5' | CM5 | 119.2° | 120.0° |
| C4' | O4' | HO4' | 119.5° | 106.8° |
| C6' | C5' | CM5 | 121.5° | 119.9° |
| C5' | C6' | H6' | 119.8° | 120.0° |
| C5' | CM5 | HM51 | 119.2° | 109.5° |
| C5' | CM5 | HM52 | 108.7° | 109.4° |
| C5' | CM5 | HM53 | 108.7° | 109.5° |
| O | C | OXT | 119.8° | 120.0° |
| C | OXT | HXT | 126.0° | 120.0° |
| HM31 | CM3 | HM32 | 108.2° | 109.4° |
| HM31 | CM3 | HM33 | 108.2° | 109.5° |
| HM32 | CM3 | HM33 | 101.7° | 109.5° |
| HM51 | CM5 | HM52 | 108.7° | 109.4° |
| HM51 | CM5 | HM53 | 108.7° | 109.5° |
| HM52 | CM5 | HM53 | 101.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 179.1° | 179.8° |
| C1 | C2 | C3 | C | 177.1° | 179.5° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | H6 | 179.7° | 179.8° |
| C1 | C2 | C | O | 168.5° | 0.6° |
| C1 | C2 | C | OXT | 5.2° | 179.5° |
| C2 | C1 | N1 | N1' | 139.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.3° | 0.5° |
| C6 | C1 | C2 | C | 177.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | N1 | N1' | 40.1° | 0.0° |
| N1 | C1 | C2 | C3 | 179.3° | 179.8° |
| N1 | C1 | C2 | C | 3.7° | 0.3° |
| N1 | C1 | C6 | C5 | 179.4° | 180.0° |
| N1 | C1 | C6 | H6 | 0.6° | 0.0° |
| C1 | N1 | N1' | C1' | 144.6° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C2 | C | O | 8.6° | 179.9° |
| C3 | C2 | C | OXT | 177.7° | 0.0° |
| C | C2 | C3 | C4 | 177.1° | 180.0° |
| C | C2 | C3 | H3 | 2.9° | 0.2° |
| C2 | C | O | OXT | 174.1° | 179.9° |
| C2 | C | OXT | HXT | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C2' | C1' | C6' | N1' | 178.9° | 179.9° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.4° | 0.2° |
| C1' | C2' | C3' | CM3 | 179.3° | 180.0° |
| C2' | C1' | C6' | C5' | 1.2° | 0.1° |
| C2' | C1' | C6' | H6' | 178.8° | 180.0° |
| C2' | C1' | N1' | N1 | 48.3° | 180.0° |
| C6' | C1' | C2' | C3' | 0.7° | 0.1° |
| C6' | C1' | C2' | H2' | 179.3° | 179.9° |
| C1' | C6' | C5' | C4' | 0.6° | 0.2° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | CM5 | 179.7° | 179.9° |
| C6' | C1' | N1' | N1 | 132.9° | 0.1° |
| N1' | C1' | C2' | C3' | 179.5° | 180.0° |
| N1' | C1' | C2' | H2' | 0.5° | 0.1° |
| N1' | C1' | C6' | C5' | 180.0° | 180.0° |
| N1' | C1' | C6' | H6' | 0.0° | 0.1° |
| C2' | C3' | C4' | CM3 | 178.9° | 179.8° |
| C2' | C3' | C4' | C5' | 1.0° | 0.5° |
| C2' | C3' | C4' | O4' | 179.5° | 180.0° |
| C2' | C3' | CM3 | HM31 | 180.0° | 90.0° |
| C2' | C3' | CM3 | HM32 | 54.7° | 150.0° |
| C2' | C3' | CM3 | HM33 | 54.7° | 30.0° |
| H2' | C2' | C3' | C4' | 179.6° | 179.8° |
| H2' | C2' | C3' | CM3 | 0.7° | 0.0° |
| C3' | C4' | C5' | O4' | 179.4° | 179.5° |
| C3' | C4' | C5' | C6' | 0.5° | 0.5° |
| C3' | C4' | C5' | CM5 | 179.2° | 179.8° |
| C4' | C3' | CM3 | HM31 | 1.2° | 90.2° |
| C4' | C3' | CM3 | HM32 | 124.1° | 29.7° |
| C4' | C3' | CM3 | HM33 | 126.4° | 149.7° |
| C3' | C4' | O4' | HO4' | 180.0° | 90.5° |
| CM3 | C3' | C4' | C5' | 179.9° | 179.8° |
| CM3 | C3' | C4' | O4' | 0.7° | 0.2° |
| C3' | CM3 | HM31 | HM32 | 125.3° | 120.0° |
| C3' | CM3 | HM31 | HM33 | 125.2° | 120.0° |
| C3' | CM3 | HM32 | HM33 | 113.7° | 120.0° |
| C4' | C5' | C6' | CM5 | 179.7° | 179.7° |
| C4' | C5' | C6' | H6' | 179.4° | 179.8° |
| C4' | C5' | CM5 | HM51 | 180.0° | 89.7° |
| C4' | C5' | CM5 | HM52 | 54.7° | 30.2° |
| C4' | C5' | CM5 | HM53 | 54.8° | 150.2° |
| C5' | C4' | O4' | HO4' | 0.6° | 90.0° |
| O4' | C4' | C5' | C6' | 180.0° | 180.0° |
| O4' | C4' | C5' | CM5 | 0.2° | 0.3° |
| C6' | C5' | CM5 | HM51 | 0.3° | 90.0° |
| C6' | C5' | CM5 | HM52 | 125.5° | 150.0° |
| C6' | C5' | CM5 | HM53 | 125.0° | 30.1° |
| CM5 | C5' | C6' | H6' | 0.3° | 0.0° |
| C5' | CM5 | HM51 | HM52 | 125.3° | 119.9° |
| C5' | CM5 | HM51 | HM53 | 125.2° | 120.1° |
| C5' | CM5 | HM52 | HM53 | 114.4° | 120.0° |
| O | C | OXT | HXT | 6.7° | 0.1° |
| HM31 | CM3 | HM32 | HM33 | 113.8° | 120.0° |
| HM51 | CM5 | HM52 | HM53 | 114.4° | 120.0° |
