62D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.37Å | 1.44Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.31Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.27Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.43Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.30Å | |
| C5 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.49Å | Aromatic |
| C8 | C1 | doub | 1.42Å | 1.48Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.36Å | |
| C10 | N4 | sing | 1.37Å | 1.34Å | |
| C10 | N5 | sing | 1.37Å | 1.31Å | |
| C10 | N6 | doub | 1.31Å | 1.30Å | |
| C1 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | N6 | sing | 1.36Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.32Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| N5 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C3 | 109.8° | 107.3° |
| N1 | C4 | N3 | 106.4° | 110.0° |
| N1 | C4 | N2 | 123.6° | 125.0° |
| C4 | N1 | HN1 | 125.1° | 126.3° |
| N1 | C3 | C6 | 108.2° | 106.1° |
| N1 | C3 | C2 | 132.1° | 133.3° |
| C3 | N1 | HN1 | 125.1° | 126.3° |
| C4 | N3 | C6 | 113.3° | 109.6° |
| N3 | C4 | N2 | 130.0° | 125.0° |
| N3 | C6 | C7 | 132.1° | 133.0° |
| N3 | C6 | C3 | 102.3° | 107.0° |
| C4 | N2 | C5 | 123.3° | 120.0° |
| C4 | N2 | HN2 | 105.1° | 120.0° |
| N2 | C5 | H5 | 109.5° | 109.4° |
| N2 | C5 | H5A | 109.4° | 109.4° |
| N2 | C5 | H5B | 109.5° | 109.5° |
| C5 | N2 | HN2 | 105.1° | 120.0° |
| C7 | C6 | C3 | 125.6° | 120.0° |
| C6 | C7 | C8 | 115.1° | 119.5° |
| C6 | C7 | H7 | 122.5° | 120.3° |
| C6 | C3 | C2 | 119.8° | 120.6° |
| C7 | C8 | C1 | 118.5° | 120.4° |
| C7 | C8 | C9 | 124.3° | 121.6° |
| C8 | C7 | H7 | 122.4° | 120.2° |
| C1 | C8 | C9 | 117.2° | 118.0° |
| C8 | C1 | C2 | 124.4° | 119.7° |
| C8 | C1 | N6 | 115.2° | 119.1° |
| C8 | C9 | O1 | 121.1° | 121.2° |
| C8 | C9 | N4 | 122.8° | 117.6° |
| N4 | C10 | N5 | 119.2° | 118.5° |
| N4 | C10 | N6 | 121.4° | 123.1° |
| C10 | N4 | C9 | 121.3° | 120.6° |
| C10 | N4 | HN4 | 119.3° | 119.7° |
| N5 | C10 | N6 | 119.4° | 118.4° |
| C10 | N5 | C11 | 128.0° | 120.0° |
| C10 | N5 | HN5 | 116.0° | 120.0° |
| C10 | N6 | C1 | 121.9° | 121.5° |
| C2 | C1 | N6 | 120.3° | 121.3° |
| C1 | C2 | C3 | 116.6° | 119.7° |
| C1 | C2 | H2 | 121.7° | 120.1° |
| C3 | C2 | H2 | 121.7° | 120.1° |
| O1 | C9 | N4 | 115.9° | 121.2° |
| C9 | N4 | HN4 | 119.4° | 119.7° |
| N5 | C11 | C12 | 108.8° | 109.5° |
| C11 | N5 | HN5 | 116.0° | 120.0° |
| N5 | C11 | H11 | 109.7° | 109.5° |
| N5 | C11 | H11A | 109.7° | 109.5° |
| C12 | C11 | H11 | 109.7° | 109.5° |
| C12 | C11 | H11A | 109.7° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.2° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C3 | HN1 | 180.0° | 179.7° |
| N1 | C4 | N3 | N2 | 178.9° | 180.0° |
| N1 | C4 | N3 | C6 | 0.1° | 0.0° |
| N1 | C4 | N2 | C5 | 2.9° | 0.0° |
| C4 | N1 | C3 | C6 | 0.4° | 0.0° |
| C4 | N1 | C3 | C2 | 179.8° | 180.0° |
| N1 | C4 | N2 | HN2 | 117.2° | 180.0° |
| C3 | N1 | C4 | N3 | 0.2° | 0.0° |
| N1 | C3 | C6 | N3 | 0.4° | 0.0° |
| C3 | N1 | C4 | N2 | 179.2° | 180.0° |
| N1 | C3 | C6 | C7 | 179.6° | 180.0° |
| N1 | C3 | C6 | C2 | 179.8° | 180.0° |
| N1 | C3 | C2 | C1 | 178.4° | 180.0° |
| N1 | C3 | C2 | H2 | 1.6° | 0.0° |
| N3 | C4 | N2 | C5 | 178.4° | 180.0° |
| C4 | N3 | C6 | C7 | 179.7° | 180.0° |
| C4 | N3 | C6 | C3 | 0.3° | 0.0° |
| N3 | C4 | N1 | HN1 | 179.8° | 179.7° |
| N3 | C4 | N2 | HN2 | 61.6° | 0.0° |
| C6 | N3 | C4 | N2 | 178.8° | 180.0° |
| N3 | C6 | C7 | C3 | 180.0° | 180.0° |
| N3 | C6 | C7 | C8 | 179.3° | 180.0° |
| N3 | C6 | C3 | C2 | 179.8° | 180.0° |
| N3 | C6 | C7 | H7 | 0.7° | 0.0° |
| C4 | N2 | C5 | HN2 | 120.0° | 180.0° |
| N2 | C4 | N1 | HN1 | 0.8° | 0.3° |
| C4 | N2 | C5 | H5 | 180.0° | 60.0° |
| C4 | N2 | C5 | H5A | 60.0° | 60.0° |
| C4 | N2 | C5 | H5B | 60.0° | 180.0° |
| N2 | C5 | H5 | H5A | 120.0° | 120.0° |
| N2 | C5 | H5 | H5B | 120.0° | 120.0° |
| N2 | C5 | H5A | H5B | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C1 | 0.6° | 0.0° |
| C6 | C7 | C8 | C9 | 177.7° | 180.0° |
| C7 | C6 | C3 | C2 | 0.2° | 0.0° |
| C3 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C3 | C2 | C1 | 1.3° | 0.0° |
| C6 | C3 | N1 | HN1 | 179.6° | 179.7° |
| C3 | C6 | C7 | H7 | 179.3° | 180.0° |
| C6 | C3 | C2 | H2 | 178.7° | 180.0° |
| C7 | C8 | C1 | C9 | 178.4° | 180.0° |
| C7 | C8 | C1 | C2 | 0.6° | 0.0° |
| C7 | C8 | C1 | N6 | 178.4° | 180.0° |
| C7 | C8 | C9 | O1 | 2.2° | 0.0° |
| C7 | C8 | C9 | N4 | 177.2° | 180.0° |
| C8 | C1 | N6 | C10 | 3.4° | 0.0° |
| C8 | C1 | C2 | N6 | 177.7° | 180.0° |
| C8 | C1 | C2 | C3 | 1.5° | 0.0° |
| C1 | C8 | C9 | O1 | 176.1° | 180.0° |
| C1 | C8 | C9 | N4 | 1.1° | 0.0° |
| C1 | C8 | C7 | H7 | 179.4° | 180.0° |
| C8 | C1 | C2 | H2 | 178.5° | 180.0° |
| C8 | C9 | N4 | C10 | 5.6° | 0.1° |
| C9 | C8 | C1 | C2 | 179.0° | 180.0° |
| C9 | C8 | C1 | N6 | 3.2° | 0.0° |
| C8 | C9 | O1 | N4 | 175.3° | 180.0° |
| C9 | C8 | C7 | H7 | 2.3° | 0.0° |
| C8 | C9 | N4 | HN4 | 174.4° | 180.0° |
| N4 | C10 | N5 | N6 | 177.3° | 180.0° |
| N4 | C10 | N6 | C1 | 0.8° | 0.1° |
| C10 | N4 | C9 | O1 | 179.2° | 180.0° |
| C10 | N4 | C9 | HN4 | 180.0° | 179.9° |
| N4 | C10 | N5 | C11 | 179.0° | 180.0° |
| N4 | C10 | N5 | HN5 | 1.0° | 0.0° |
| N5 | C10 | N6 | C1 | 178.1° | 180.0° |
| N5 | C10 | N4 | C9 | 177.3° | 179.9° |
| C10 | N5 | C11 | HN5 | 180.0° | 179.9° |
| C10 | N5 | C11 | C12 | 101.9° | 180.0° |
| N5 | C10 | N4 | HN4 | 2.7° | 0.0° |
| C10 | N5 | C11 | H11 | 138.1° | 60.0° |
| C10 | N5 | C11 | H11A | 18.1° | 60.0° |
| C10 | N6 | C1 | C2 | 178.7° | 180.0° |
| N6 | C10 | N4 | C9 | 5.5° | 0.1° |
| N6 | C10 | N5 | C11 | 1.7° | 0.0° |
| N6 | C10 | N4 | HN4 | 174.5° | 180.0° |
| N6 | C10 | N5 | HN5 | 178.3° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N6 | C1 | C2 | C3 | 179.3° | 180.0° |
| N6 | C1 | C2 | H2 | 0.7° | 0.0° |
| C2 | C3 | N1 | HN1 | 0.2° | 0.3° |
| O1 | C9 | N4 | HN4 | 0.8° | 0.0° |
| N5 | C11 | C12 | H11 | 120.0° | 120.0° |
| N5 | C11 | C12 | H11A | 120.0° | 120.0° |
| N5 | C11 | H11 | H11A | 120.3° | 120.1° |
| N5 | C11 | C12 | H12 | 180.0° | 60.0° |
| N5 | C11 | C12 | H12A | 60.0° | 60.0° |
| N5 | C11 | C12 | H12B | 60.0° | 179.9° |
| C12 | C11 | N5 | HN5 | 78.1° | 0.1° |
| C12 | C11 | H11 | H11A | 120.3° | 120.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.1° |
| H5 | C5 | N2 | HN2 | 59.9° | 120.0° |
| H5A | C5 | N2 | HN2 | 180.0° | 120.0° |
| H5B | C5 | N2 | HN2 | 60.1° | 0.0° |
| HN5 | N5 | C11 | H11 | 41.9° | 120.0° |
| HN5 | N5 | C11 | H11A | 161.9° | 119.9° |
| H11 | C11 | C12 | H12 | 60.0° | 180.0° |
| H11 | C11 | C12 | H12A | 180.0° | 60.0° |
| H11 | C11 | C12 | H12B | 60.0° | 60.0° |
| H11A | C11 | C12 | H12 | 59.9° | 60.0° |
| H11A | C11 | C12 | H12A | 60.0° | 180.0° |
| H11A | C11 | C12 | H12B | 180.0° | 60.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
