J1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2B | CB | doub | 1.22Å | 1.21Å | |
| O9 | C8 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| CB | C4 | sing | 1.48Å | 1.50Å | |
| CB | N1B | sing | 1.35Å | 1.31Å | |
| C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| N1B | C7 | sing | 1.46Å | 1.44Å | |
| O1A | CA | doub | 1.21Å | 1.24Å | |
| C1 | CA | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| CA | O2A | sing | 1.35Å | 1.25Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1B | H9 | sing | 0.97Å | 1.00Å | |
| O2A | H10 | sing | 0.97Å | 0.95Å | |
| O9 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2B | CB | C4 | 125.2° | 119.9° |
| O2B | CB | N1B | 121.9° | 120.0° |
| O9 | C8 | C7 | 107.3° | 109.5° |
| O9 | C8 | H7 | 110.0° | 109.4° |
| O9 | C8 | H8 | 110.0° | 109.5° |
| C8 | O9 | H11 | 109.5° | 114.0° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C5 | C6 | C1 | 121.0° | 120.0° |
| C6 | C5 | H3 | 120.3° | 120.0° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C5 | C4 | CB | 119.0° | 119.9° |
| C5 | C4 | C3 | 120.4° | 120.0° |
| C4 | C5 | H3 | 120.3° | 120.0° |
| C4 | CB | N1B | 113.0° | 120.0° |
| CB | C4 | C3 | 120.6° | 120.0° |
| CB | N1B | C7 | 122.4° | 120.0° |
| CB | N1B | H9 | 118.8° | 120.0° |
| C6 | C1 | CA | 118.0° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.0° |
| C1 | C6 | H4 | 119.5° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C8 | C7 | N1B | 109.0° | 109.4° |
| C8 | C7 | H5 | 109.6° | 109.5° |
| C8 | C7 | H6 | 109.6° | 109.5° |
| C7 | C8 | H7 | 110.0° | 109.5° |
| C7 | C8 | H8 | 110.0° | 109.5° |
| N1B | C7 | H5 | 109.6° | 109.5° |
| N1B | C7 | H6 | 109.6° | 109.4° |
| C7 | N1B | H9 | 118.8° | 120.0° |
| O1A | CA | C1 | 116.3° | 120.0° |
| O1A | CA | O2A | 123.6° | 120.0° |
| CA | C1 | C2 | 122.3° | 120.0° |
| C1 | CA | O2A | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| C3 | C2 | H1 | 120.1° | 120.0° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| CA | O2A | H10 | 109.5° | 117.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2B | CB | C4 | C5 | 18.1° | 180.0° |
| O2B | CB | C4 | N1B | 178.5° | 180.0° |
| O2B | CB | C4 | C3 | 163.2° | 0.0° |
| O2B | CB | N1B | C7 | 52.5° | 0.1° |
| O2B | CB | N1B | H9 | 127.5° | 180.0° |
| O9 | C8 | C7 | H7 | 119.7° | 119.9° |
| O9 | C8 | C7 | H8 | 119.7° | 120.0° |
| O9 | C8 | C7 | N1B | 89.3° | 65.0° |
| O9 | C8 | C7 | H5 | 150.8° | 175.0° |
| O9 | C8 | C7 | H6 | 30.6° | 54.9° |
| O9 | C8 | H7 | H8 | 121.0° | 120.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.5° |
| C6 | C5 | C4 | CB | 178.0° | 179.7° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C6 | C5 | C4 | C3 | 0.7° | 0.3° |
| C5 | C6 | C1 | CA | 179.1° | 179.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C4 | CB | C3 | 178.7° | 180.0° |
| C5 | C4 | CB | N1B | 160.4° | 0.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.5° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.4° | 180.0° |
| C4 | CB | N1B | C7 | 126.0° | 180.0° |
| CB | C4 | C3 | C2 | 178.4° | 180.0° |
| CB | C4 | C3 | H2 | 1.5° | 0.0° |
| CB | C4 | C5 | H3 | 2.0° | 0.3° |
| C4 | CB | N1B | H9 | 54.0° | 0.1° |
| N1B | CB | C4 | C3 | 18.3° | 180.0° |
| CB | N1B | C7 | C8 | 122.5° | 180.0° |
| CB | N1B | C7 | H9 | 180.0° | 179.9° |
| CB | N1B | C7 | H5 | 117.6° | 60.0° |
| CB | N1B | C7 | H6 | 2.6° | 60.1° |
| C6 | C1 | CA | O1A | 13.7° | 180.0° |
| C6 | C1 | CA | C2 | 179.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | CA | O2A | 170.4° | 0.2° |
| C6 | C1 | C2 | H1 | 179.6° | 179.8° |
| C1 | C6 | C5 | H3 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H3 | 179.3° | 179.7° |
| C8 | C7 | N1B | H5 | 119.9° | 120.0° |
| C8 | C7 | N1B | H6 | 119.9° | 119.9° |
| C8 | C7 | H5 | H6 | 120.2° | 120.0° |
| C7 | C8 | H7 | H8 | 121.0° | 120.0° |
| C8 | C7 | N1B | H9 | 57.4° | 0.0° |
| C7 | C8 | O9 | H11 | 180.0° | 180.0° |
| N1B | C7 | H5 | H6 | 120.3° | 120.0° |
| N1B | C7 | C8 | H7 | 30.4° | 175.1° |
| N1B | C7 | C8 | H8 | 151.0° | 55.0° |
| O1A | CA | C1 | O2A | 175.9° | 179.8° |
| O1A | CA | C1 | C2 | 165.3° | 0.2° |
| O1A | CA | O2A | H10 | 0.0° | 0.3° |
| CA | C1 | C2 | C3 | 178.6° | 180.0° |
| CA | C1 | C2 | H1 | 1.4° | 0.0° |
| CA | C1 | C6 | H4 | 0.9° | 0.2° |
| C1 | CA | O2A | H10 | 175.6° | 179.9° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | CA | O2A | 10.6° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H3 | C5 | C6 | H4 | 0.6° | 0.5° |
| H5 | C7 | C8 | H7 | 89.5° | 55.0° |
| H5 | C7 | C8 | H8 | 31.1° | 65.0° |
| H5 | C7 | N1B | H9 | 62.5° | 120.0° |
| H6 | C7 | C8 | H7 | 150.3° | 65.0° |
| H6 | C7 | C8 | H8 | 89.0° | 174.9° |
| H6 | C7 | N1B | H9 | 177.3° | 120.0° |
| H7 | C8 | O9 | H11 | 60.3° | 60.0° |
| H8 | C8 | O9 | H11 | 60.3° | 60.0° |
