OBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.39Å | 1.35Å | |
| C1 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.32Å | 1.37Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.37Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C10 | doub | 1.40Å | 1.49Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| N3 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C11 | doub | 1.30Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| N4 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| N5 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.48Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 115.8° | 118.9° |
| N1 | C1 | N5 | 120.1° | 118.9° |
| C1 | N1 | HN1 | 109.5° | 120.0° |
| C1 | N1 | HN1A | 109.5° | 120.0° |
| N2 | C1 | N5 | 124.0° | 122.2° |
| C1 | N2 | C2 | 122.8° | 121.2° |
| C1 | N5 | C12 | 117.7° | 120.5° |
| C2 | O1 | C3 | 123.1° | 117.0° |
| O1 | C2 | N2 | 120.0° | 120.7° |
| O1 | C2 | C10 | 122.8° | 120.7° |
| O1 | C3 | C4 | 111.1° | 109.5° |
| O1 | C3 | H3 | 108.9° | 109.5° |
| O1 | C3 | H3A | 108.9° | 109.4° |
| N2 | C2 | C10 | 117.2° | 118.6° |
| C2 | C10 | N3 | 137.4° | 134.5° |
| C2 | C10 | C12 | 116.5° | 118.3° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | C9 | 120.2° | 120.0° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C4 | C3 | H3A | 109.0° | 109.5° |
| C10 | N3 | C11 | 107.1° | 109.4° |
| N3 | C10 | C12 | 106.0° | 107.1° |
| N3 | C11 | N4 | 112.4° | 110.0° |
| N3 | C11 | H11 | 123.8° | 125.0° |
| C5 | C4 | C9 | 119.4° | 120.0° |
| C4 | C5 | C6 | 121.5° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | C9 | C8 | 119.3° | 120.0° |
| C4 | C9 | H9 | 120.4° | 120.0° |
| C11 | N4 | C12 | 105.8° | 107.4° |
| C11 | N4 | HN4 | 127.1° | 126.3° |
| N4 | C11 | H11 | 123.8° | 125.0° |
| N4 | C12 | N5 | 129.7° | 134.8° |
| N4 | C12 | C10 | 108.6° | 106.1° |
| C12 | N4 | HN4 | 127.1° | 126.4° |
| C5 | C6 | C7 | 118.8° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | H6 | 120.6° | 119.9° |
| N5 | C12 | C10 | 121.7° | 119.2° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | H6 | 120.6° | 120.1° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 121.2° | 120.0° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | H8 | 119.4° | 120.0° |
| C9 | C8 | H8 | 119.4° | 120.0° |
| C8 | C9 | H9 | 120.4° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| H3 | C3 | H3A | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N5 | 179.6° | 179.6° |
| N1 | C1 | N2 | C2 | 179.3° | 180.0° |
| N1 | C1 | N5 | C12 | 180.0° | 180.0° |
| C1 | N1 | HN1 | HN1A | 120.0° | 179.9° |
| C1 | N2 | C2 | O1 | 178.5° | 180.0° |
| C1 | N2 | C2 | C10 | 0.8° | 0.0° |
| N2 | C1 | N5 | C12 | 0.4° | 0.3° |
| N2 | C1 | N1 | HN1 | 0.0° | 0.1° |
| N2 | C1 | N1 | HN1A | 120.0° | 180.0° |
| N5 | C1 | N2 | C2 | 1.1° | 0.3° |
| C1 | N5 | C12 | N4 | 179.4° | 179.9° |
| C1 | N5 | C12 | C10 | 0.5° | 0.0° |
| N5 | C1 | N1 | HN1 | 179.6° | 179.7° |
| N5 | C1 | N1 | HN1A | 59.6° | 0.4° |
| O1 | C2 | N2 | C10 | 179.2° | 180.0° |
| C2 | O1 | C3 | C4 | 164.1° | 180.0° |
| O1 | C2 | C10 | N3 | 0.3° | 0.0° |
| O1 | C2 | C10 | C12 | 179.3° | 179.7° |
| C2 | O1 | C3 | H3 | 75.9° | 60.0° |
| C2 | O1 | C3 | H3A | 44.1° | 60.1° |
| C3 | O1 | C2 | N2 | 8.8° | 0.1° |
| C3 | O1 | C2 | C10 | 172.0° | 180.0° |
| O1 | C3 | C4 | H3 | 120.0° | 120.0° |
| O1 | C3 | C4 | H3A | 120.0° | 120.0° |
| O1 | C3 | C4 | C5 | 90.7° | 90.0° |
| O1 | C3 | C4 | C9 | 91.0° | 90.2° |
| O1 | C3 | H3 | H3A | 119.3° | 120.0° |
| N2 | C2 | C10 | N3 | 179.5° | 180.0° |
| N2 | C2 | C10 | C12 | 0.1° | 0.3° |
| C2 | C10 | N3 | C12 | 179.7° | 179.7° |
| C2 | C10 | N3 | C11 | 179.6° | 179.6° |
| C2 | C10 | C12 | N4 | 179.9° | 179.7° |
| C2 | C10 | C12 | N5 | 0.7° | 0.3° |
| C3 | C4 | C5 | C9 | 178.3° | 179.8° |
| C3 | C4 | C5 | C6 | 178.6° | 180.0° |
| C3 | C4 | C9 | C8 | 179.7° | 179.8° |
| C4 | C3 | H3 | H3A | 119.4° | 120.0° |
| C3 | C4 | C5 | H5 | 1.4° | 0.0° |
| C3 | C4 | C9 | H9 | 0.3° | 0.0° |
| C10 | N3 | C11 | N4 | 1.2° | 0.1° |
| N3 | C10 | C12 | N4 | 0.1° | 0.1° |
| N3 | C10 | C12 | N5 | 179.0° | 180.0° |
| C10 | N3 | C11 | H11 | 178.8° | 179.9° |
| N3 | C11 | N4 | H11 | 180.0° | 179.8° |
| N3 | C11 | N4 | C12 | 1.1° | 0.1° |
| C11 | N3 | C10 | C12 | 0.7° | 0.1° |
| N3 | C11 | N4 | HN4 | 178.9° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | C9 | C8 | 1.4° | 0.5° |
| C5 | C4 | C3 | H3 | 149.3° | 30.0° |
| C5 | C4 | C3 | H3A | 29.3° | 150.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C5 | C4 | C9 | H9 | 178.6° | 179.7° |
| C9 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C9 | C8 | C7 | 1.6° | 0.4° |
| C4 | C9 | C8 | H9 | 180.0° | 179.8° |
| C9 | C4 | C3 | H3 | 29.0° | 149.8° |
| C9 | C4 | C3 | H3A | 149.0° | 29.7° |
| C9 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C9 | C8 | H8 | 178.4° | 179.7° |
| C11 | N4 | C12 | HN4 | 180.0° | 179.9° |
| C11 | N4 | C12 | N5 | 179.6° | 180.0° |
| C11 | N4 | C12 | C10 | 0.6° | 0.0° |
| N4 | C12 | N5 | C10 | 178.9° | 179.9° |
| C12 | N4 | C11 | H11 | 178.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| N5 | C12 | N4 | HN4 | 0.4° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.2° |
| C7 | C6 | C5 | H5 | 179.3° | 180.0° |
| C6 | C7 | C8 | H8 | 179.3° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 178.4° | 179.8° |
| C9 | C8 | C7 | H7 | 179.3° | 179.8° |
| C10 | C12 | N4 | HN4 | 179.4° | 179.9° |
| HN4 | N4 | C11 | H11 | 1.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.0° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
| H7 | C7 | C8 | H8 | 0.7° | 0.1° |
| H8 | C8 | C9 | H9 | 1.6° | 0.0° |
