MOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C | sing | 1.48Å | 1.53Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | 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 | 1.39Å | Aromatic |
| C1' | C6' | doub | 1.40Å | 1.39Å | Aromatic |
| C1' | N1' | sing | 1.36Å | 1.47Å | |
| C2' | C3' | doub | 1.38Å | 1.41Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.39Å | 1.38Å | Aromatic |
| C3' | O3' | sing | 1.36Å | 1.44Å | |
| C4' | C5' | doub | 1.39Å | 1.40Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.43Å | |
| C5' | C6' | sing | 1.38Å | 1.40Å | Aromatic |
| C5' | O5' | sing | 1.36Å | 1.43Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | OXT | sing | 1.35Å | 1.43Å | |
| CHX | O3' | sing | 1.43Å | 1.57Å | |
| CHX | H31 | sing | 1.09Å | 1.11Å | |
| CHX | H32 | sing | 1.09Å | 1.11Å | |
| CHX | H33 | sing | 1.09Å | 1.11Å | |
| CHZ | O5' | sing | 1.43Å | 1.44Å | |
| CHZ | H51 | sing | 1.09Å | 1.12Å | |
| CHZ | H52 | sing | 1.09Å | 1.12Å | |
| CHZ | H53 | sing | 1.09Å | 1.12Å | |
| N1 | N1' | doub | 1.29Å | 1.30Å | |
| 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 | 121.3° | 119.5° |
| C2 | C1 | N1 | 121.5° | 120.3° |
| C1 | C2 | C3 | 119.6° | 119.6° |
| C1 | C2 | C | 120.7° | 120.2° |
| C6 | C1 | N1 | 117.2° | 120.2° |
| C1 | C6 | C5 | 119.3° | 119.9° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C1 | N1 | N1' | 109.4° | 120.0° |
| C3 | C2 | C | 119.7° | 120.2° |
| C2 | C3 | C4 | 119.2° | 119.9° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| C2 | C | O | 119.5° | 119.9° |
| C2 | C | OXT | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.5° |
| C3 | C4 | H4 | 119.5° | 119.7° |
| C5 | C4 | H4 | 119.2° | 119.8° |
| C4 | C5 | C6 | 119.3° | 120.5° |
| C4 | C5 | H5 | 120.2° | 119.7° |
| C6 | C5 | H5 | 120.5° | 119.7° |
| C5 | C6 | H6 | 120.3° | 120.1° |
| C2' | C1' | C6' | 119.5° | 119.8° |
| C2' | C1' | N1' | 118.3° | 120.1° |
| C1' | C2' | C3' | 120.2° | 120.0° |
| C1' | C2' | H2' | 119.2° | 120.0° |
| C6' | C1' | N1' | 122.2° | 120.1° |
| C1' | C6' | C5' | 120.2° | 119.9° |
| C1' | C6' | H6' | 119.6° | 120.1° |
| C1' | N1' | N1 | 117.6° | 120.0° |
| C3' | C2' | H2' | 120.6° | 120.0° |
| C2' | C3' | C4' | 120.5° | 120.0° |
| C2' | C3' | O3' | 116.8° | 120.0° |
| C4' | C3' | O3' | 122.7° | 120.0° |
| C3' | C4' | C5' | 119.4° | 120.1° |
| C3' | C4' | O4' | 119.8° | 119.9° |
| C3' | O3' | CHX | 100.2° | 106.8° |
| C5' | C4' | O4' | 120.9° | 119.9° |
| C4' | C5' | C6' | 120.1° | 120.1° |
| C4' | C5' | O5' | 120.3° | 119.9° |
| C4' | O4' | HO4' | 119.7° | 106.9° |
| C6' | C5' | O5' | 119.7° | 119.9° |
| C5' | C6' | H6' | 120.2° | 120.1° |
| C5' | O5' | CHZ | 109.4° | 106.8° |
| O | C | OXT | 120.7° | 120.0° |
| C | OXT | HXT | 119.8° | 120.0° |
| O3' | CHX | H31 | 100.2° | 109.5° |
| O3' | CHX | H32 | 115.7° | 109.5° |
| O3' | CHX | H33 | 115.7° | 109.4° |
| H31 | CHX | H32 | 115.8° | 109.5° |
| H31 | CHX | H33 | 115.9° | 109.5° |
| H32 | CHX | H33 | 94.7° | 109.5° |
| O5' | CHZ | H51 | 109.4° | 109.4° |
| O5' | CHZ | H52 | 112.3° | 109.5° |
| O5' | CHZ | H53 | 112.3° | 109.5° |
| H51 | CHZ | H52 | 112.2° | 109.5° |
| H51 | CHZ | H53 | 112.2° | 109.4° |
| H52 | CHZ | H53 | 98.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 177.5° | 179.8° |
| C1 | C2 | C3 | C | 178.8° | 179.5° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | H3 | 179.8° | 179.8° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.7° | 179.8° |
| C1 | C2 | C | O | 172.5° | 0.4° |
| C1 | C2 | C | OXT | 6.0° | 179.6° |
| C2 | C1 | N1 | N1' | 139.8° | 179.8° |
| C6 | C1 | C2 | C3 | 0.6° | 0.4° |
| C6 | C1 | C2 | C | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C6 | C1 | N1 | N1' | 37.7° | 0.0° |
| N1 | C1 | C2 | C3 | 178.0° | 179.8° |
| N1 | C1 | C2 | C | 3.2° | 0.2° |
| N1 | C1 | C6 | C5 | 177.8° | 180.0° |
| N1 | C1 | C6 | H6 | 2.2° | 0.0° |
| C1 | N1 | N1' | C1' | 158.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.2° | 0.3° |
| C2 | C3 | C4 | H4 | 178.8° | 179.7° |
| C3 | C2 | C | O | 6.3° | 180.0° |
| C3 | C2 | C | OXT | 175.2° | 0.1° |
| C | C2 | C3 | C4 | 178.6° | 179.9° |
| C | C2 | C3 | H3 | 1.4° | 0.3° |
| C2 | C | O | OXT | 178.4° | 179.9° |
| C2 | C | OXT | HXT | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| H3 | C3 | C4 | C5 | 178.8° | 180.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 178.5° | 180.0° |
| H4 | C4 | C5 | H5 | 1.5° | 0.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.0° |
| C2' | C1' | C6' | N1' | 179.9° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.0° | 0.3° |
| C1' | C2' | C3' | O3' | 178.6° | 180.0° |
| C2' | C1' | C6' | C5' | 0.0° | 0.0° |
| C2' | C1' | C6' | H6' | 179.9° | 180.0° |
| C2' | C1' | N1' | N1 | 18.8° | 180.0° |
| C6' | C1' | C2' | C3' | 0.1° | 0.0° |
| C6' | C1' | C2' | H2' | 179.9° | 180.0° |
| C1' | C6' | C5' | C4' | 0.1° | 0.2° |
| C1' | C6' | C5' | H6' | 179.9° | 180.0° |
| C1' | C6' | C5' | O5' | 179.9° | 180.0° |
| C6' | C1' | N1' | N1 | 161.1° | 0.0° |
| N1' | C1' | C2' | C3' | 180.0° | 180.0° |
| N1' | C1' | C2' | H2' | 0.0° | 0.0° |
| N1' | C1' | C6' | C5' | 179.9° | 180.0° |
| N1' | C1' | C6' | H6' | 0.0° | 0.0° |
| C2' | C3' | C4' | O3' | 178.5° | 179.7° |
| C2' | C3' | C4' | C5' | 0.1° | 0.5° |
| C2' | C3' | C4' | O4' | 179.8° | 180.0° |
| C2' | C3' | O3' | CHX | 77.5° | 0.0° |
| H2' | C2' | C3' | C4' | 180.0° | 179.7° |
| H2' | C2' | C3' | O3' | 1.4° | 0.0° |
| C3' | C4' | C5' | O4' | 179.9° | 179.5° |
| C3' | C4' | C5' | C6' | 0.2° | 0.5° |
| C3' | C4' | C5' | O5' | 180.0° | 179.7° |
| C4' | C3' | O3' | CHX | 101.0° | 179.7° |
| C3' | C4' | O4' | HO4' | 180.0° | 90.5° |
| O3' | C3' | C4' | C5' | 178.6° | 179.8° |
| O3' | C3' | C4' | O4' | 1.3° | 0.2° |
| C3' | O3' | CHX | H31 | 180.0° | 180.0° |
| C3' | O3' | CHX | H32 | 54.7° | 60.0° |
| C3' | O3' | CHX | H33 | 54.7° | 60.0° |
| C4' | C5' | C6' | O5' | 179.8° | 179.8° |
| C4' | C5' | C6' | H6' | 179.9° | 179.8° |
| C4' | C5' | O5' | CHZ | 133.7° | 179.8° |
| C5' | C4' | O4' | HO4' | 0.1° | 89.9° |
| O4' | C4' | C5' | C6' | 179.7° | 180.0° |
| O4' | C4' | C5' | O5' | 0.0° | 0.2° |
| C6' | C5' | O5' | CHZ | 46.5° | 0.1° |
| O5' | C5' | C6' | H6' | 0.2° | 0.1° |
| C5' | O5' | CHZ | H51 | 180.0° | 179.9° |
| C5' | O5' | CHZ | H52 | 54.7° | 60.0° |
| C5' | O5' | CHZ | H53 | 54.7° | 60.0° |
| O | C | OXT | HXT | 1.5° | 0.1° |
| O3' | CHX | H31 | H32 | 125.2° | 120.0° |
| O3' | CHX | H31 | H33 | 125.2° | 119.9° |
| O3' | CHX | H32 | H33 | 121.5° | 119.9° |
| H31 | CHX | H32 | H33 | 121.7° | 120.1° |
| O5' | CHZ | H51 | H52 | 125.3° | 120.0° |
| O5' | CHZ | H51 | H53 | 125.3° | 120.0° |
| O5' | CHZ | H52 | H53 | 118.2° | 120.0° |
| H51 | CHZ | H52 | H53 | 118.1° | 120.0° |
