HJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C13 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O2 | C9 | doub | 1.21Å | 1.26Å | |
| C9 | O1 | sing | 1.34Å | 1.21Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N5 | 118.6° | 118.9° |
| N1 | C1 | N2 | 115.3° | 118.8° |
| C1 | N1 | H8 | 109.5° | 120.1° |
| C1 | N1 | H9 | 109.5° | 120.0° |
| N5 | C1 | N2 | 126.1° | 122.3° |
| C1 | N5 | C13 | 113.2° | 120.7° |
| C1 | N2 | C2 | 120.2° | 121.1° |
| N5 | C13 | N4 | 127.8° | 134.9° |
| N5 | C13 | C11 | 125.2° | 119.2° |
| N2 | C2 | C11 | 117.6° | 118.5° |
| N2 | C2 | C3 | 113.2° | 120.8° |
| N4 | C13 | C11 | 106.9° | 106.0° |
| C13 | N4 | C12 | 105.8° | 107.4° |
| C13 | N4 | H12 | 127.1° | 126.3° |
| C13 | C11 | C2 | 117.6° | 118.2° |
| C13 | C11 | N3 | 108.9° | 107.1° |
| N4 | C12 | N3 | 114.0° | 110.0° |
| N4 | C12 | H7 | 123.0° | 125.0° |
| C12 | N4 | H12 | 127.1° | 126.3° |
| C11 | C2 | C3 | 129.1° | 120.7° |
| C2 | C11 | N3 | 133.6° | 134.7° |
| C2 | C3 | C4 | 121.6° | 120.2° |
| C2 | C3 | C10 | 119.8° | 120.2° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C4 | C3 | C10 | 118.5° | 119.7° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| C11 | N3 | C12 | 104.4° | 109.5° |
| C3 | C10 | C7 | 122.5° | 119.9° |
| C3 | C10 | H6 | 118.8° | 120.1° |
| N3 | C12 | H7 | 123.0° | 125.0° |
| C5 | C6 | C7 | 121.7° | 120.2° |
| C6 | C5 | H2 | 120.4° | 119.9° |
| C5 | C6 | H3 | 119.2° | 119.9° |
| C10 | C7 | C6 | 117.4° | 120.2° |
| C10 | C7 | C8 | 118.8° | 119.9° |
| C7 | C10 | H6 | 118.7° | 120.1° |
| C6 | C7 | C8 | 123.2° | 119.9° |
| C7 | C6 | H3 | 119.2° | 119.9° |
| C7 | C8 | C9 | 120.0° | 109.4° |
| C7 | C8 | H4 | 106.8° | 109.5° |
| C7 | C8 | H5 | 106.8° | 109.5° |
| C8 | C9 | O2 | 117.7° | 120.0° |
| C8 | C9 | O1 | 117.8° | 120.0° |
| C9 | C8 | H4 | 106.8° | 109.5° |
| C9 | C8 | H5 | 106.8° | 109.4° |
| O2 | C9 | O1 | 123.1° | 120.0° |
| C9 | O1 | H11 | 109.5° | 117.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H8 | N1 | H9 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N5 | N2 | 177.8° | 179.7° |
| N1 | C1 | N5 | C13 | 177.9° | 180.0° |
| N1 | C1 | N2 | C2 | 179.8° | 179.9° |
| C1 | N1 | H8 | H9 | 120.0° | 180.0° |
| N5 | C1 | N2 | C2 | 1.9° | 0.2° |
| C1 | N5 | C13 | N4 | 177.9° | 180.0° |
| C1 | N5 | C13 | C11 | 0.7° | 0.1° |
| N5 | C1 | N1 | H8 | 0.0° | 0.0° |
| N5 | C1 | N1 | H9 | 120.0° | 180.0° |
| N2 | C1 | N5 | C13 | 0.1° | 0.3° |
| C1 | N2 | C2 | C11 | 2.9° | 0.1° |
| C1 | N2 | C2 | C3 | 179.3° | 179.9° |
| N2 | C1 | N1 | H8 | 178.1° | 179.8° |
| N2 | C1 | N1 | H9 | 61.9° | 0.2° |
| N5 | C13 | N4 | C11 | 178.8° | 179.9° |
| N5 | C13 | N4 | C12 | 178.3° | 180.0° |
| N5 | C13 | C11 | C2 | 0.3° | 0.2° |
| N5 | C13 | C11 | N3 | 179.5° | 180.0° |
| N5 | C13 | N4 | H12 | 1.6° | 0.2° |
| N2 | C2 | C11 | C13 | 2.1° | 0.3° |
| N2 | C2 | C11 | C3 | 177.5° | 179.9° |
| N2 | C2 | C3 | C4 | 33.9° | 145.0° |
| N2 | C2 | C11 | N3 | 177.7° | 180.0° |
| N2 | C2 | C3 | C10 | 145.8° | 35.0° |
| C13 | N4 | C12 | H12 | 180.0° | 179.8° |
| N4 | C13 | C11 | C2 | 179.2° | 179.7° |
| N4 | C13 | C11 | N3 | 0.7° | 0.0° |
| C13 | N4 | C12 | N3 | 1.6° | 0.1° |
| C13 | N4 | C12 | H7 | 178.4° | 180.0° |
| C11 | C13 | N4 | C12 | 0.5° | 0.1° |
| C13 | C11 | C2 | N3 | 179.8° | 179.6° |
| C13 | C11 | C2 | C3 | 179.6° | 179.7° |
| C13 | C11 | N3 | C12 | 1.6° | 0.0° |
| C11 | C13 | N4 | H12 | 179.5° | 179.9° |
| N4 | C12 | N3 | C11 | 2.0° | 0.1° |
| N4 | C12 | N3 | H7 | 180.0° | 179.9° |
| C11 | C2 | C3 | C4 | 143.7° | 35.0° |
| C11 | C2 | C3 | C10 | 36.7° | 145.0° |
| C2 | C11 | N3 | C12 | 178.2° | 179.7° |
| C2 | C3 | C4 | C10 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C2 | C11 | N3 | 0.2° | 0.1° |
| C2 | C3 | C10 | C7 | 178.2° | 179.9° |
| C2 | C3 | C4 | H1 | 0.1° | 0.3° |
| C2 | C3 | C10 | H6 | 1.9° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.6° | 0.1° |
| C4 | C3 | C10 | C7 | 2.2° | 0.0° |
| C3 | C4 | C5 | H2 | 177.4° | 180.0° |
| C4 | C3 | C10 | H6 | 177.8° | 180.0° |
| C5 | C4 | C3 | C10 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 7.0° | 0.0° |
| C4 | C5 | C6 | H3 | 173.0° | 179.9° |
| C11 | N3 | C12 | H7 | 178.0° | 180.0° |
| C3 | C10 | C7 | H6 | 180.0° | 179.9° |
| C3 | C10 | C7 | C6 | 6.3° | 0.1° |
| C3 | C10 | C7 | C8 | 177.6° | 179.9° |
| C10 | C3 | C4 | H1 | 179.8° | 179.7° |
| N3 | C12 | N4 | H12 | 178.4° | 179.9° |
| C5 | C6 | C7 | C10 | 8.7° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H1 | 177.4° | 179.7° |
| C10 | C7 | C6 | C8 | 170.9° | 180.0° |
| C10 | C7 | C8 | C9 | 154.2° | 90.0° |
| C10 | C7 | C6 | H3 | 171.3° | 180.0° |
| C10 | C7 | C8 | H4 | 84.4° | 30.0° |
| C10 | C7 | C8 | H5 | 32.7° | 150.1° |
| C6 | C7 | C8 | C9 | 35.0° | 90.0° |
| C7 | C6 | C5 | H2 | 173.0° | 179.9° |
| C6 | C7 | C8 | H4 | 86.4° | 150.0° |
| C6 | C7 | C8 | H5 | 156.5° | 30.0° |
| C6 | C7 | C10 | H6 | 173.7° | 180.0° |
| C7 | C8 | C9 | H4 | 121.5° | 120.0° |
| C7 | C8 | C9 | H5 | 121.5° | 120.0° |
| C7 | C8 | C9 | O2 | 35.2° | 0.0° |
| C7 | C8 | C9 | O1 | 157.4° | 180.0° |
| C8 | C7 | C6 | H3 | 0.4° | 0.1° |
| C7 | C8 | H4 | H5 | 115.3° | 120.0° |
| C8 | C7 | C10 | H6 | 2.4° | 0.0° |
| C8 | C9 | O2 | O1 | 166.6° | 180.0° |
| C9 | C8 | H4 | H5 | 115.2° | 120.0° |
| C8 | C9 | O1 | H11 | 166.6° | 180.0° |
| O2 | C9 | C8 | H4 | 156.7° | 120.0° |
| O2 | C9 | C8 | H5 | 86.2° | 120.0° |
| O2 | C9 | O1 | H11 | 0.0° | 0.1° |
| O1 | C9 | C8 | H4 | 36.0° | 60.0° |
| O1 | C9 | C8 | H5 | 81.1° | 60.0° |
| H1 | C4 | C5 | H2 | 2.6° | 0.3° |
| H2 | C5 | C6 | H3 | 7.0° | 0.0° |
| H7 | C12 | N4 | H12 | 1.6° | 0.1° |
