OJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| N9 | CB | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| CB | CA | doub | 1.35Å | 1.38Å | Aromatic |
| O3 | C2 | sing | 1.45Å | 1.44Å | |
| O3 | C4 | sing | 1.34Å | 1.35Å | |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | N | doub | 1.30Å | 1.33Å | Aromatic |
| CA | N | sing | 1.34Å | 1.40Å | Aromatic |
| CA | C | sing | 1.51Å | 1.48Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| CB | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å | |
| O | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.4° | 109.5° |
| CB | N9 | C8 | 109.7° | 107.2° |
| N9 | CB | CA | 107.5° | 106.8° |
| N9 | CB | H1 | 126.2° | 126.6° |
| CB | N9 | H13 | 125.1° | 126.4° |
| N9 | C8 | C7 | 127.1° | 125.7° |
| N9 | C8 | N | 107.0° | 108.7° |
| C8 | N9 | H13 | 125.1° | 126.3° |
| CB | CA | N | 103.6° | 108.0° |
| CB | CA | C | 133.4° | 126.0° |
| CA | CB | H1 | 126.2° | 126.6° |
| C2 | O3 | C4 | 108.5° | 117.0° |
| O3 | C2 | H11 | 109.5° | 109.5° |
| O3 | C2 | H12 | 109.5° | 109.5° |
| O3 | C4 | C6 | 109.7° | 120.0° |
| O3 | C4 | O5 | 124.0° | 120.0° |
| C4 | C6 | C7 | 109.5° | 109.5° |
| C6 | C4 | O5 | 126.2° | 120.0° |
| C4 | C6 | H9 | 109.5° | 109.5° |
| C4 | C6 | H10 | 109.5° | 109.5° |
| C6 | C7 | C8 | 115.7° | 109.5° |
| C6 | C7 | H7 | 107.9° | 109.5° |
| C6 | C7 | H8 | 107.9° | 109.5° |
| C7 | C6 | H9 | 109.4° | 109.5° |
| C7 | C6 | H10 | 109.5° | 109.5° |
| C7 | C8 | N | 126.0° | 125.7° |
| C8 | C7 | H7 | 107.9° | 109.5° |
| C8 | C7 | H8 | 107.9° | 109.5° |
| C8 | N | CA | 112.2° | 109.3° |
| N | CA | C | 123.0° | 126.0° |
| CA | C | O | 113.3° | 109.5° |
| CA | C | H5 | 108.5° | 109.5° |
| CA | C | H6 | 108.5° | 109.4° |
| O | C | H5 | 108.5° | 109.5° |
| O | C | H6 | 108.5° | 109.4° |
| C | O | H15 | 109.5° | 114.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | H11 | 120.0° | 120.0° |
| C1 | C2 | O3 | H12 | 120.0° | 120.0° |
| C1 | C2 | O3 | C4 | 162.1° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 119.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 120.0° | 120.0° |
| CB | N9 | C8 | H13 | 180.0° | 180.0° |
| N9 | CB | CA | H1 | 180.0° | 179.8° |
| CB | N9 | C8 | C7 | 179.5° | 179.9° |
| CB | N9 | C8 | N | 0.5° | 0.3° |
| N9 | CB | CA | N | 0.0° | 0.2° |
| N9 | CB | CA | C | 179.8° | 179.7° |
| C8 | N9 | CB | CA | 0.3° | 0.0° |
| N9 | C8 | C7 | C6 | 35.3° | 124.6° |
| N9 | C8 | C7 | N | 179.9° | 179.6° |
| N9 | C8 | N | CA | 0.5° | 0.4° |
| C8 | N9 | CB | H1 | 179.7° | 179.7° |
| N9 | C8 | C7 | H7 | 85.6° | 115.5° |
| N9 | C8 | C7 | H8 | 156.2° | 4.5° |
| CB | CA | N | C8 | 0.4° | 0.4° |
| CB | CA | N | C | 179.8° | 179.9° |
| CB | CA | C | O | 10.7° | 0.1° |
| CB | CA | C | H5 | 109.9° | 120.0° |
| CB | CA | C | H6 | 131.3° | 120.0° |
| CA | CB | N9 | H13 | 179.7° | 180.0° |
| C2 | O3 | C4 | C6 | 157.1° | 180.0° |
| C2 | O3 | C4 | O5 | 22.6° | 0.0° |
| O3 | C2 | C1 | H2 | 180.0° | 60.0° |
| O3 | C2 | C1 | H3 | 60.0° | 60.0° |
| O3 | C2 | C1 | H4 | 60.0° | 180.0° |
| O3 | C2 | H11 | H12 | 120.0° | 120.0° |
| O3 | C4 | C6 | O5 | 179.7° | 180.0° |
| O3 | C4 | C6 | C7 | 106.6° | 180.0° |
| O3 | C4 | C6 | H9 | 133.4° | 60.0° |
| O3 | C4 | C6 | H10 | 13.5° | 60.0° |
| C4 | O3 | C2 | H11 | 77.9° | 60.0° |
| C4 | O3 | C2 | H12 | 42.2° | 60.0° |
| C4 | C6 | C7 | H9 | 120.0° | 120.0° |
| C4 | C6 | C7 | H10 | 120.0° | 120.0° |
| C4 | C6 | C7 | C8 | 162.4° | 180.0° |
| C4 | C6 | C7 | H7 | 76.7° | 60.0° |
| C4 | C6 | C7 | H8 | 41.5° | 60.0° |
| C4 | C6 | H9 | H10 | 120.0° | 120.0° |
| C7 | C6 | C4 | O5 | 73.7° | 0.0° |
| C6 | C7 | C8 | H7 | 120.9° | 120.0° |
| C6 | C7 | C8 | H8 | 120.9° | 120.0° |
| C6 | C7 | C8 | N | 144.7° | 55.0° |
| C6 | C7 | H7 | H8 | 117.2° | 120.0° |
| C7 | C6 | H9 | H10 | 120.0° | 120.0° |
| O5 | C4 | C6 | H9 | 46.2° | 120.0° |
| O5 | C4 | C6 | H10 | 166.2° | 120.0° |
| C7 | C8 | N | CA | 179.5° | 180.0° |
| C8 | C7 | H7 | H8 | 117.2° | 120.0° |
| C8 | C7 | C6 | H9 | 42.4° | 60.0° |
| C8 | C7 | C6 | H10 | 77.5° | 60.0° |
| C7 | C8 | N9 | H13 | 0.5° | 0.2° |
| C8 | N | CA | C | 179.8° | 179.5° |
| N | C8 | C7 | H7 | 94.4° | 65.0° |
| N | C8 | C7 | H8 | 23.7° | 175.0° |
| N | C8 | N9 | H13 | 179.5° | 179.8° |
| N | CA | C | O | 169.1° | 180.0° |
| N | CA | CB | H1 | 180.0° | 180.0° |
| N | CA | C | H5 | 70.3° | 59.9° |
| N | CA | C | H6 | 48.5° | 60.1° |
| CA | C | O | H5 | 120.6° | 120.1° |
| CA | C | O | H6 | 120.6° | 120.0° |
| C | CA | CB | H1 | 0.2° | 0.1° |
| CA | C | H5 | H6 | 118.2° | 120.0° |
| CA | C | O | H15 | 180.0° | 180.0° |
| O | C | H5 | H6 | 118.3° | 120.0° |
| H1 | CB | N9 | H13 | 0.3° | 0.2° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H2 | C1 | C2 | H11 | 60.0° | 60.0° |
| H2 | C1 | C2 | H12 | 60.0° | NaN° |
| H3 | C1 | C2 | H11 | 60.0° | 180.0° |
| H3 | C1 | C2 | H12 | 180.0° | 60.0° |
| H4 | C1 | C2 | H11 | 180.0° | 60.0° |
| H4 | C1 | C2 | H12 | 60.0° | 60.0° |
| H5 | C | O | H15 | 59.4° | 59.9° |
| H6 | C | O | H15 | 59.4° | 60.0° |
| H7 | C7 | C6 | H9 | 163.3° | 60.0° |
| H7 | C7 | C6 | H10 | 43.4° | 180.0° |
| H8 | C7 | C6 | H9 | 78.5° | NaN° |
| H8 | C7 | C6 | H10 | 161.6° | 60.0° |
