MHB
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 | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.47Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C | sing | 1.47Å | 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 | 1.40Å | 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 | 1.38Å | Aromatic |
| C1' | N1' | sing | 1.36Å | 1.48Å | |
| C2' | C3' | doub | 1.38Å | 1.39Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.39Å | 1.40Å | Aromatic |
| C3' | CM3 | sing | 1.51Å | 1.53Å | |
| C4' | C5' | doub | 1.39Å | 1.38Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.50Å | |
| C5' | C6' | sing | 1.38Å | 1.58Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.35Å | 1.43Å | |
| CM3 | HM31 | sing | 1.09Å | 1.11Å | |
| CM3 | HM32 | sing | 1.09Å | 1.11Å | |
| CM3 | HM33 | sing | 1.09Å | 1.12Å | |
| N1 | N1' | doub | 1.29Å | 1.28Å | |
| 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 | 120.4° | 119.5° |
| C2 | C1 | N1 | 120.9° | 120.3° |
| C1 | C2 | C3 | 120.7° | 119.6° |
| C1 | C2 | C | 121.5° | 120.2° |
| C6 | C1 | N1 | 118.7° | 120.2° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H6 | 121.1° | 120.1° |
| C1 | N1 | N1' | 116.4° | 120.0° |
| C3 | C2 | C | 117.6° | 120.2° |
| C2 | C3 | C4 | 118.7° | 119.9° |
| C2 | C3 | H3 | 121.3° | 120.1° |
| C2 | C | O | 123.5° | 120.0° |
| C2 | C | OXT | 114.7° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.5° |
| C3 | C4 | H4 | 118.8° | 119.7° |
| C5 | C4 | H4 | 119.6° | 119.7° |
| C4 | C5 | C6 | 119.5° | 120.5° |
| C4 | C5 | H5 | 120.3° | 119.8° |
| C6 | C5 | H5 | 120.2° | 119.8° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C2' | C1' | C6' | 122.4° | 119.8° |
| C2' | C1' | N1' | 122.2° | 120.1° |
| C1' | C2' | C3' | 120.8° | 119.8° |
| C1' | C2' | H2' | 119.9° | 120.1° |
| C6' | C1' | N1' | 115.4° | 120.1° |
| C1' | C6' | C5' | 118.6° | 119.9° |
| C1' | C6' | H6' | 114.2° | 120.1° |
| C1' | N1' | N1 | 115.3° | 120.0° |
| C3' | C2' | H2' | 119.4° | 120.1° |
| C2' | C3' | C4' | 118.6° | 120.1° |
| C2' | C3' | CM3 | 120.6° | 119.9° |
| C4' | C3' | CM3 | 120.7° | 119.9° |
| C3' | C4' | C5' | 126.6° | 120.2° |
| C3' | C4' | O4' | 117.9° | 119.9° |
| C3' | CM3 | HM31 | 120.6° | 109.4° |
| C3' | CM3 | HM32 | 108.2° | 109.5° |
| C3' | CM3 | HM33 | 108.2° | 109.5° |
| C5' | C4' | O4' | 115.5° | 119.9° |
| C4' | C5' | C6' | 113.0° | 120.1° |
| C4' | C5' | H5' | 117.8° | 119.9° |
| C4' | O4' | HO4' | 117.8° | 106.8° |
| C6' | C5' | H5' | 129.3° | 120.0° |
| C5' | C6' | H6' | 127.2° | 120.0° |
| O | C | OXT | 121.4° | 120.0° |
| C | OXT | HXT | 114.7° | 120.0° |
| HM31 | CM3 | HM32 | 108.2° | 109.4° |
| HM31 | CM3 | HM33 | 108.3° | 109.5° |
| HM32 | CM3 | HM33 | 101.8° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 179.3° | 179.7° |
| C1 | C2 | C3 | C | 175.1° | 179.4° |
| C1 | C2 | C3 | C4 | 1.0° | 0.6° |
| C1 | C2 | C3 | H3 | 179.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.9° | 0.2° |
| C2 | C1 | C6 | H6 | 178.2° | 179.7° |
| C1 | C2 | C | O | 0.2° | 0.6° |
| C1 | C2 | C | OXT | 173.0° | 179.4° |
| C2 | C1 | N1 | N1' | 153.8° | 179.7° |
| C6 | C1 | C2 | C3 | 2.2° | 0.6° |
| C6 | C1 | C2 | C | 177.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.6° | 179.9° |
| C6 | C1 | N1 | N1' | 25.5° | 0.0° |
| N1 | C1 | C2 | C3 | 178.5° | 179.7° |
| N1 | C1 | C2 | C | 3.6° | 0.3° |
| N1 | C1 | C6 | C5 | 178.8° | 180.0° |
| N1 | C1 | C6 | H6 | 1.1° | 0.0° |
| C1 | N1 | N1' | C1' | 172.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 179.5° | 179.7° |
| C3 | C2 | C | O | 174.8° | 180.0° |
| C3 | C2 | C | OXT | 2.1° | 0.0° |
| C | C2 | C3 | C4 | 176.1° | 180.0° |
| C | C2 | C3 | H3 | 3.9° | 0.3° |
| C2 | C | O | OXT | 172.2° | 180.0° |
| C2 | C | OXT | HXT | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.3° | 180.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C2' | C1' | C6' | N1' | 177.4° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 1.1° | 0.2° |
| C1' | C2' | C3' | CM3 | 178.7° | 180.0° |
| C2' | C1' | C6' | C5' | 1.5° | 0.0° |
| C2' | C1' | C6' | H6' | 178.5° | 179.9° |
| C2' | C1' | N1' | N1 | 14.9° | 179.9° |
| C6' | C1' | C2' | C3' | 2.2° | 0.0° |
| C6' | C1' | C2' | H2' | 177.8° | 180.0° |
| C1' | C6' | C5' | C4' | 0.2° | 0.3° |
| C1' | C6' | C5' | H6' | 179.9° | 179.9° |
| C1' | C6' | C5' | H5' | 179.8° | 180.0° |
| C6' | C1' | N1' | N1 | 162.5° | 0.0° |
| N1' | C1' | C2' | C3' | 179.5° | 180.0° |
| N1' | C1' | C2' | H2' | 0.5° | 0.1° |
| N1' | C1' | C6' | C5' | 178.9° | 180.0° |
| N1' | C1' | C6' | H6' | 1.1° | 0.0° |
| C2' | C3' | C4' | CM3 | 177.5° | 179.7° |
| C2' | C3' | C4' | C5' | 0.7° | 0.6° |
| C2' | C3' | C4' | O4' | 179.8° | 180.0° |
| C2' | C3' | CM3 | HM31 | 179.9° | 90.0° |
| C2' | C3' | CM3 | HM32 | 54.8° | 150.1° |
| C2' | C3' | CM3 | HM33 | 54.7° | 29.9° |
| H2' | C2' | C3' | C4' | 178.8° | 179.7° |
| H2' | C2' | C3' | CM3 | 1.3° | 0.0° |
| C3' | C4' | C5' | O4' | 179.1° | 179.4° |
| C3' | C4' | C5' | C6' | 1.3° | 0.6° |
| C3' | C4' | C5' | H5' | 178.7° | 179.7° |
| C4' | C3' | CM3 | HM31 | 2.5° | 90.3° |
| C4' | C3' | CM3 | HM32 | 122.7° | 29.6° |
| C4' | C3' | CM3 | HM33 | 127.8° | 149.8° |
| C3' | C4' | O4' | HO4' | 180.0° | 90.5° |
| CM3 | C3' | C4' | C5' | 176.8° | 179.7° |
| CM3 | C3' | C4' | O4' | 2.3° | 0.3° |
| C3' | CM3 | HM31 | HM32 | 125.2° | 119.9° |
| C3' | CM3 | HM31 | HM33 | 125.3° | 119.9° |
| C3' | CM3 | HM32 | HM33 | 113.8° | 120.1° |
| C4' | C5' | C6' | H5' | 180.0° | 179.7° |
| C4' | C5' | C6' | H6' | 179.9° | 179.7° |
| C5' | C4' | O4' | HO4' | 0.8° | 90.1° |
| O4' | C4' | C5' | C6' | 179.6° | 180.0° |
| O4' | C4' | C5' | H5' | 0.4° | 0.3° |
| H5' | C5' | C6' | H6' | 0.2° | 0.1° |
| O | C | OXT | HXT | 7.1° | 0.0° |
| HM31 | CM3 | HM32 | HM33 | 114.0° | 120.0° |
