NAB
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 | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C | sing | 1.48Å | 1.54Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | 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 | 1.39Å | 1.40Å | Aromatic |
| C1' | C8A | doub | 1.46Å | 1.40Å | Aromatic |
| C1' | N1' | sing | 1.36Å | 1.45Å | |
| C2' | C3' | doub | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.38Å | 1.40Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C4A | doub | 1.41Å | 1.40Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.41Å | |
| C4A | C5' | sing | 1.40Å | 1.40Å | Aromatic |
| C4A | C8A | sing | 1.41Å | 1.40Å | Aromatic |
| C5' | C6' | doub | 1.36Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | C7' | sing | 1.39Å | 1.39Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | C8' | doub | 1.36Å | 1.39Å | Aromatic |
| C7' | H7' | sing | 1.08Å | 1.10Å | |
| C8' | C8A | sing | 1.40Å | 1.39Å | Aromatic |
| C8' | H8' | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.35Å | 1.40Å | |
| N1 | N1' | doub | 1.29Å | 1.25Å | |
| 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 | 119.6° | 119.4° |
| C2 | C1 | N1 | 119.3° | 120.3° |
| C1 | C2 | C3 | 121.2° | 119.6° |
| C1 | C2 | C | 121.1° | 120.2° |
| C6 | C1 | N1 | 121.1° | 120.2° |
| C1 | C6 | C5 | 119.0° | 120.0° |
| C1 | C6 | H6 | 120.8° | 120.0° |
| C1 | N1 | N1' | 117.5° | 120.1° |
| C3 | C2 | C | 117.6° | 120.2° |
| C2 | C3 | C4 | 118.9° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C | O | 121.6° | 120.0° |
| C2 | C | OXT | 112.9° | 120.0° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.5° |
| C3 | C4 | H4 | 120.3° | 119.8° |
| C5 | C4 | H4 | 119.4° | 119.7° |
| C4 | C5 | C6 | 120.9° | 120.5° |
| C4 | C5 | H5 | 119.1° | 119.7° |
| C6 | C5 | H5 | 120.0° | 119.8° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C2' | C1' | C8A | 120.1° | 118.8° |
| C2' | C1' | N1' | 119.0° | 120.6° |
| C1' | C2' | C3' | 120.0° | 120.6° |
| C1' | C2' | H2' | 120.0° | 119.6° |
| C8A | C1' | N1' | 120.8° | 120.6° |
| C1' | C8A | C4A | 119.7° | 119.0° |
| C1' | C8A | C8' | 120.6° | 121.4° |
| C1' | N1' | N1 | 120.6° | 120.0° |
| C3' | C2' | H2' | 120.1° | 119.7° |
| C2' | C3' | C4' | 120.1° | 121.6° |
| C2' | C3' | H3' | 120.1° | 119.2° |
| C4' | C3' | H3' | 119.8° | 119.2° |
| C3' | C4' | C4A | 119.9° | 120.5° |
| C3' | C4' | O4' | 120.1° | 119.8° |
| C4A | C4' | O4' | 120.0° | 119.8° |
| C4' | C4A | C5' | 120.0° | 121.2° |
| C4' | C4A | C8A | 120.3° | 119.4° |
| C4' | O4' | HO4' | 120.0° | 106.9° |
| C5' | C4A | C8A | 119.7° | 119.4° |
| C4A | C5' | C6' | 120.4° | 119.6° |
| C4A | C5' | H5' | 120.1° | 120.3° |
| C4A | C8A | C8' | 119.7° | 119.6° |
| C6' | C5' | H5' | 119.6° | 120.1° |
| C5' | C6' | C7' | 119.5° | 120.9° |
| C5' | C6' | H6' | 120.2° | 119.5° |
| C7' | C6' | H6' | 120.3° | 119.6° |
| C6' | C7' | C8' | 120.5° | 120.9° |
| C6' | C7' | H7' | 119.9° | 119.5° |
| C8' | C7' | H7' | 119.6° | 119.6° |
| C7' | C8' | C8A | 120.1° | 119.6° |
| C7' | C8' | H8' | 119.8° | 120.2° |
| C8A | C8' | H8' | 120.1° | 120.2° |
| O | C | OXT | 125.3° | 120.0° |
| C | OXT | HXT | 113.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 178.1° | 179.5° |
| C1 | C2 | C3 | C | 177.7° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.2° |
| C1 | C2 | C3 | H3 | 178.5° | 179.8° |
| C2 | C1 | C6 | C5 | 1.9° | 0.5° |
| C2 | C1 | C6 | H6 | 178.1° | 179.7° |
| C1 | C2 | C | O | 4.8° | 0.3° |
| C1 | C2 | C | OXT | 179.7° | 179.8° |
| C2 | C1 | N1 | N1' | 178.6° | 179.4° |
| C6 | C1 | C2 | C3 | 2.1° | 0.5° |
| C6 | C1 | C2 | C | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 1.2° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 178.8° | 179.7° |
| C6 | C1 | N1 | N1' | 0.5° | 0.1° |
| N1 | C1 | C2 | C3 | 179.8° | 180.0° |
| N1 | C1 | C2 | C | 2.2° | 0.2° |
| N1 | C1 | C6 | C5 | 180.0° | 180.0° |
| N1 | C1 | C6 | H6 | 0.0° | 0.2° |
| C1 | N1 | N1' | C1' | 172.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C | O | 172.9° | 180.0° |
| C3 | C2 | C | OXT | 2.6° | 0.1° |
| C | C2 | C3 | C4 | 179.2° | 180.0° |
| C | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C | O | OXT | 174.9° | 179.9° |
| C2 | C | OXT | HXT | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| H3 | C3 | C4 | C5 | 179.2° | 179.9° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
| H5 | C5 | C6 | H6 | 1.2° | 0.1° |
| C2' | C1' | C8A | N1' | 179.6° | 179.7° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.4° | 0.0° |
| C1' | C2' | C3' | H3' | 179.6° | 180.0° |
| C2' | C1' | C8A | C4A | 0.3° | 0.4° |
| C2' | C1' | C8A | C8' | 179.9° | 179.7° |
| C2' | C1' | N1' | N1 | 4.6° | 0.1° |
| C8A | C1' | C2' | C3' | 0.0° | 0.2° |
| C8A | C1' | C2' | H2' | 180.0° | 179.8° |
| C1' | C8A | C4A | C4' | 0.2° | 0.3° |
| C1' | C8A | C4A | C5' | 179.7° | 179.7° |
| C1' | C8A | C4A | C8' | 179.6° | 179.4° |
| C1' | C8A | C8' | C7' | 179.4° | 179.7° |
| C1' | C8A | C8' | H8' | 0.7° | 0.4° |
| C8A | C1' | N1' | N1 | 175.0° | 179.8° |
| N1' | C1' | C2' | C3' | 179.6° | 179.9° |
| N1' | C1' | C2' | H2' | 0.3° | 0.0° |
| N1' | C1' | C8A | C4A | 179.3° | 179.9° |
| N1' | C1' | C8A | C8' | 0.3° | 0.5° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C4A | 0.5° | 0.0° |
| C2' | C3' | C4' | O4' | 178.9° | 179.9° |
| H2' | C2' | C3' | C4' | 179.5° | 180.0° |
| H2' | C2' | C3' | H3' | 0.4° | 0.0° |
| C3' | C4' | C4A | O4' | 178.3° | 179.9° |
| C3' | C4' | C4A | C5' | 179.8° | 179.9° |
| C3' | C4' | C4A | C8A | 0.2° | 0.1° |
| C3' | C4' | O4' | HO4' | 180.0° | 90.0° |
| H3' | C3' | C4' | C4A | 179.5° | 179.9° |
| H3' | C3' | C4' | O4' | 1.2° | 0.0° |
| C4' | C4A | C5' | C8A | 180.0° | 179.9° |
| C4' | C4A | C5' | C6' | 179.9° | 179.9° |
| C4' | C4A | C5' | H5' | 0.0° | 0.0° |
| C4' | C4A | C8A | C8' | 179.8° | 179.7° |
| C4A | C4' | O4' | HO4' | 1.7° | 89.9° |
| O4' | C4' | C4A | C5' | 1.5° | 0.1° |
| O4' | C4' | C4A | C8A | 178.5° | 179.8° |
| C4A | C5' | C6' | H5' | 180.0° | 180.0° |
| C4A | C5' | C6' | C7' | 0.8° | 0.0° |
| C4A | C5' | C6' | H6' | 179.2° | 180.0° |
| C5' | C4A | C8A | C8' | 0.1° | 0.4° |
| C8A | C4A | C5' | C6' | 0.0° | 0.2° |
| C8A | C4A | C5' | H5' | 180.0° | 179.9° |
| C4A | C8A | C8' | C7' | 1.0° | 0.4° |
| C4A | C8A | C8' | H8' | 179.0° | 179.8° |
| C5' | C6' | C7' | H6' | 180.0° | 180.0° |
| C5' | C6' | C7' | C8' | 1.7° | 0.0° |
| C5' | C6' | C7' | H7' | 178.3° | 180.0° |
| H5' | C5' | C6' | C7' | 179.2° | 180.0° |
| H5' | C5' | C6' | H6' | 0.8° | 0.0° |
| C6' | C7' | C8' | H7' | 179.9° | 180.0° |
| C6' | C7' | C8' | C8A | 1.9° | 0.2° |
| C6' | C7' | C8' | H8' | 178.1° | 180.0° |
| H6' | C6' | C7' | C8' | 178.2° | 180.0° |
| H6' | C6' | C7' | H7' | 1.7° | 0.0° |
| C7' | C8' | C8A | H8' | 180.0° | 179.8° |
| H7' | C7' | C8' | C8A | 178.2° | 179.8° |
| H7' | C7' | C8' | H8' | 1.8° | 0.0° |
| O | C | OXT | HXT | 4.7° | 0.2° |
