HRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.47Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.47Å | 1.39Å | |
| C10 | N4 | sing | 1.37Å | 1.34Å | |
| C10 | N5 | sing | 1.37Å | 1.36Å | |
| C1 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | N6 | sing | 1.36Å | 1.35Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.35Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | O1 | doub | 1.22Å | 1.36Å | |
| C9 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H111 | sing | 0.97Å | 1.00Å | |
| C11 | N5 | sing | 1.47Å | 1.46Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N6 | C10 | doub | 1.31Å | 1.35Å | |
| N3 | H121 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 105.0° | 109.7° |
| N1 | C3 | C6 | 108.7° | 107.0° |
| N1 | C3 | C2 | 129.4° | 132.9° |
| C6 | N3 | C4 | 105.7° | 107.1° |
| N3 | C6 | C7 | 129.0° | 133.5° |
| N3 | C6 | C3 | 108.4° | 106.0° |
| C6 | N3 | H121 | 127.1° | 126.5° |
| N1 | C4 | N3 | 112.2° | 110.1° |
| N1 | C4 | N2 | 124.2° | 125.0° |
| N3 | C4 | N2 | 123.6° | 125.0° |
| C4 | N3 | H121 | 127.2° | 126.4° |
| N2 | C5 | H5 | 109.5° | 109.4° |
| N2 | C5 | H5A | 109.5° | 109.4° |
| N2 | C5 | H9 | 109.5° | 109.5° |
| C5 | N2 | C4 | 121.2° | 120.0° |
| C5 | N2 | H10 | 105.8° | 120.0° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H9 | 109.5° | 109.5° |
| H5A | C5 | H9 | 109.5° | 109.5° |
| C6 | C7 | C8 | 115.6° | 119.6° |
| C6 | C7 | H7 | 122.2° | 120.2° |
| C7 | C6 | C3 | 122.6° | 120.5° |
| C8 | C7 | H7 | 122.2° | 120.2° |
| C7 | C8 | C9 | 121.5° | 121.5° |
| C7 | C8 | C1 | 122.3° | 120.4° |
| C9 | C8 | C1 | 116.2° | 118.1° |
| C8 | C9 | O1 | 121.2° | 121.2° |
| C8 | C9 | N4 | 123.7° | 117.6° |
| N4 | C10 | N5 | 115.9° | 118.4° |
| C10 | N4 | C9 | 118.5° | 120.6° |
| C10 | N4 | H13 | 120.7° | 119.7° |
| N4 | C10 | N6 | 119.7° | 123.1° |
| C10 | N5 | H111 | 120.9° | 120.0° |
| C10 | N5 | C11 | 118.1° | 120.0° |
| N5 | C10 | N6 | 124.4° | 118.5° |
| C8 | C1 | N6 | 118.2° | 119.0° |
| C8 | C1 | C2 | 120.8° | 119.8° |
| N6 | C1 | C2 | 121.0° | 121.2° |
| C1 | N6 | C10 | 123.8° | 121.5° |
| C1 | C2 | H2 | 121.6° | 120.2° |
| C1 | C2 | C3 | 116.8° | 119.7° |
| H2 | C2 | C3 | 121.6° | 120.1° |
| C6 | C3 | C2 | 121.9° | 120.1° |
| C4 | N2 | H10 | 105.8° | 120.0° |
| O1 | C9 | N4 | 115.1° | 121.2° |
| C9 | N4 | H13 | 120.8° | 119.7° |
| H111 | N5 | C11 | 121.0° | 120.0° |
| N5 | C11 | H11 | 109.5° | 109.4° |
| N5 | C11 | H11A | 109.5° | 109.5° |
| N5 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11A | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C6 | N3 | 0.9° | 0.0° |
| C3 | N1 | C4 | N3 | 0.1° | 0.0° |
| N1 | C3 | C6 | C7 | 179.9° | 180.0° |
| N1 | C3 | C2 | C1 | 179.9° | 179.8° |
| N1 | C3 | C2 | H2 | 0.1° | 0.1° |
| N1 | C3 | C6 | C2 | 179.6° | 180.0° |
| C3 | N1 | C4 | N2 | 180.0° | 180.0° |
| C6 | N3 | C4 | N1 | 0.5° | 0.0° |
| C6 | N3 | C4 | H121 | 180.0° | 180.0° |
| N3 | C6 | C7 | C3 | 178.8° | 180.0° |
| N3 | C6 | C7 | C8 | 179.2° | 180.0° |
| N3 | C6 | C7 | H7 | 0.8° | 0.1° |
| N3 | C6 | C3 | C2 | 179.4° | 180.0° |
| C6 | N3 | C4 | N2 | 179.4° | 180.0° |
| N1 | C4 | N3 | N2 | 179.9° | 180.0° |
| N1 | C4 | N2 | C5 | 0.6° | 180.0° |
| C4 | N1 | C3 | C6 | 0.6° | 0.0° |
| C4 | N1 | C3 | C2 | 179.8° | 180.0° |
| N1 | C4 | N2 | H10 | 119.4° | 0.1° |
| N1 | C4 | N3 | H121 | 179.5° | 180.0° |
| N3 | C4 | N2 | C5 | 179.5° | 0.0° |
| C4 | N3 | C6 | C7 | 179.7° | 180.0° |
| C4 | N3 | C6 | C3 | 0.8° | 0.0° |
| N3 | C4 | N2 | H10 | 60.4° | 180.0° |
| N2 | C5 | H5 | H5A | 120.0° | 119.9° |
| N2 | C5 | H5 | H9 | 120.0° | 120.0° |
| N2 | C5 | H5A | H9 | 120.0° | 120.0° |
| C5 | N2 | C4 | H10 | 120.0° | 180.0° |
| H5 | C5 | H5A | H9 | 120.0° | 120.1° |
| H5 | C5 | N2 | C4 | 180.0° | 60.0° |
| H5 | C5 | N2 | H10 | 60.0° | 120.0° |
| H5A | C5 | N2 | C4 | 60.0° | 180.0° |
| H5A | C5 | N2 | H10 | 60.0° | 0.1° |
| H9 | C5 | N2 | C4 | 60.0° | 60.0° |
| H9 | C5 | N2 | H10 | 180.0° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 178.7° | 180.0° |
| C6 | C7 | C8 | C1 | 0.6° | 0.0° |
| C7 | C6 | C3 | C2 | 0.4° | 0.0° |
| C7 | C6 | N3 | H121 | 0.3° | 0.0° |
| C7 | C8 | C9 | C1 | 178.2° | 180.0° |
| C7 | C8 | C1 | N6 | 179.3° | 180.0° |
| C7 | C8 | C1 | C2 | 0.7° | 0.1° |
| C8 | C7 | C6 | C3 | 0.4° | 0.0° |
| C7 | C8 | C9 | O1 | 1.4° | 0.0° |
| C7 | C8 | C9 | N4 | 179.6° | 180.0° |
| H7 | C7 | C8 | C9 | 1.3° | 0.1° |
| H7 | C7 | C8 | C1 | 179.5° | 179.9° |
| H7 | C7 | C6 | C3 | 179.6° | 179.9° |
| C8 | C9 | N4 | C10 | 1.0° | 0.1° |
| C9 | C8 | C1 | N6 | 2.5° | 0.0° |
| C9 | C8 | C1 | C2 | 178.9° | 179.9° |
| C8 | C9 | O1 | N4 | 178.3° | 180.0° |
| C8 | C9 | N4 | H13 | 179.0° | 180.0° |
| N4 | C10 | N5 | N6 | 179.5° | 179.9° |
| N4 | C10 | N6 | C1 | 0.7° | 0.1° |
| C10 | N4 | C9 | O1 | 179.3° | 180.0° |
| C10 | N4 | C9 | H13 | 180.0° | 179.9° |
| N4 | C10 | N5 | H111 | 1.5° | 0.0° |
| N4 | C10 | N5 | C11 | 178.5° | 180.0° |
| N5 | C10 | N6 | C1 | 178.8° | 180.0° |
| N5 | C10 | N4 | C9 | 179.3° | 179.9° |
| N5 | C10 | N4 | H13 | 0.6° | 0.0° |
| C10 | N5 | H111 | C11 | 180.0° | 180.0° |
| C10 | N5 | C11 | H11 | 180.0° | 60.0° |
| C10 | N5 | C11 | H11A | 60.0° | 60.0° |
| C10 | N5 | C11 | H12 | 60.0° | 180.0° |
| C8 | C1 | N6 | C2 | 178.6° | 179.9° |
| C8 | C1 | C2 | H2 | 179.4° | 180.0° |
| C8 | C1 | C2 | C3 | 0.6° | 0.1° |
| C1 | C8 | C9 | O1 | 179.7° | 180.0° |
| C1 | C8 | C9 | N4 | 2.1° | 0.0° |
| C8 | C1 | N6 | C10 | 1.9° | 0.0° |
| N6 | C1 | C2 | H2 | 0.8° | 0.1° |
| N6 | C1 | C2 | C3 | 179.2° | 180.0° |
| C1 | C2 | H2 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.5° | 0.1° |
| C2 | C1 | N6 | C10 | 179.5° | 179.9° |
| H2 | C2 | C3 | C6 | 179.5° | 180.0° |
| C3 | C6 | N3 | H121 | 179.1° | 180.0° |
| N2 | C4 | N3 | H121 | 0.6° | 0.0° |
| O1 | C9 | N4 | H13 | 0.7° | 0.0° |
| C9 | N4 | C10 | N6 | 0.2° | 0.2° |
| H13 | N4 | C10 | N6 | 179.8° | 179.9° |
| H111 | N5 | C11 | H11 | 0.0° | 120.0° |
| H111 | N5 | C11 | H11A | 120.0° | 120.0° |
| H111 | N5 | C11 | H12 | 120.0° | 0.0° |
| H111 | N5 | C10 | N6 | 179.0° | 180.0° |
| N5 | C11 | H11 | H11A | 120.0° | 120.0° |
| N5 | C11 | H11 | H12 | 120.0° | 120.0° |
| N5 | C11 | H11A | H12 | 120.0° | 120.0° |
| C11 | N5 | C10 | N6 | 1.1° | 0.0° |
| H11 | C11 | H11A | H12 | 120.0° | 120.0° |
