19J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C11 | doub | 1.21Å | 1.22Å | |
| O4 | C11 | sing | 1.34Å | 1.34Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N7 | sing | 1.46Å | 1.45Å | |
| N7 | C9 | sing | 1.35Å | 1.33Å | |
| O3 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N6 | sing | 1.46Å | 1.45Å | |
| N6 | C7 | sing | 1.35Å | 1.32Å | |
| C6 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N5 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.25Å | |
| C7 | C5 | sing | 1.48Å | 1.50Å | |
| C7 | O2 | doub | 1.22Å | 1.21Å | |
| C5 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| C2 | N2 | sing | 1.34Å | 1.35Å | |
| N4 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.34Å | |
| N2 | C1 | doub | 1.32Å | 1.37Å | |
| N3 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | N1 | sing | 1.37Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C11 | O4 | 118.7° | 120.0° |
| O5 | C11 | C10 | 120.1° | 120.0° |
| O4 | C11 | C10 | 121.2° | 120.0° |
| C11 | O4 | H3 | 109.5° | 117.0° |
| C11 | C10 | N7 | 112.4° | 109.4° |
| C11 | C10 | H4 | 108.7° | 109.5° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C10 | N7 | C9 | 121.6° | 120.0° |
| N7 | C10 | H4 | 108.7° | 109.4° |
| N7 | C10 | H5 | 108.8° | 109.5° |
| C10 | N7 | H6 | 119.2° | 120.0° |
| N7 | C9 | O3 | 121.6° | 120.0° |
| N7 | C9 | C8 | 118.4° | 120.0° |
| C9 | N7 | H6 | 119.2° | 120.0° |
| O3 | C9 | C8 | 120.0° | 120.0° |
| C9 | C8 | N6 | 115.3° | 109.5° |
| C9 | C8 | H7 | 108.0° | 109.5° |
| C9 | C8 | H8 | 108.0° | 109.4° |
| C8 | N6 | C7 | 122.3° | 120.0° |
| N6 | C8 | H7 | 108.0° | 109.5° |
| N6 | C8 | H8 | 108.0° | 109.5° |
| C8 | N6 | H9 | 118.9° | 120.0° |
| N6 | C7 | C5 | 119.0° | 120.0° |
| N6 | C7 | O2 | 121.2° | 120.0° |
| C7 | N6 | H9 | 118.9° | 120.0° |
| N5 | C6 | C5 | 121.2° | 120.3° |
| C6 | N5 | C3 | 118.9° | 119.6° |
| N5 | C6 | H10 | 119.4° | 119.8° |
| C6 | C5 | C7 | 120.7° | 119.8° |
| C6 | C5 | N4 | 121.0° | 120.3° |
| C5 | C6 | H10 | 119.4° | 119.9° |
| N5 | C3 | C2 | 122.3° | 121.7° |
| N5 | C3 | C4 | 120.4° | 120.3° |
| O1 | C2 | C3 | 120.1° | 120.8° |
| O1 | C2 | N2 | 122.4° | 120.8° |
| C5 | C7 | O2 | 119.7° | 120.0° |
| C7 | C5 | N4 | 118.2° | 119.9° |
| C5 | N4 | C4 | 120.4° | 119.6° |
| C2 | C3 | C4 | 117.4° | 118.0° |
| C3 | C2 | N2 | 117.5° | 118.4° |
| C3 | C4 | N4 | 118.1° | 119.9° |
| C3 | C4 | N3 | 119.9° | 118.5° |
| C2 | N2 | C1 | 122.1° | 121.6° |
| N4 | C4 | N3 | 122.0° | 121.7° |
| C4 | N3 | C1 | 120.3° | 120.4° |
| C4 | N3 | H11 | 119.9° | 119.8° |
| N2 | C1 | N3 | 122.9° | 123.1° |
| N2 | C1 | N1 | 118.5° | 118.4° |
| N3 | C1 | N1 | 118.6° | 118.5° |
| C1 | N3 | H11 | 119.9° | 119.8° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C11 | O4 | C10 | 180.0° | 180.0° |
| O5 | C11 | C10 | N7 | 118.9° | 0.0° |
| O5 | C11 | O4 | H3 | 0.0° | 0.0° |
| O5 | C11 | C10 | H4 | 120.7° | 120.0° |
| O5 | C11 | C10 | H5 | 1.6° | 120.0° |
| O4 | C11 | C10 | N7 | 61.1° | 180.0° |
| O4 | C11 | C10 | H4 | 59.3° | 60.1° |
| O4 | C11 | C10 | H5 | 178.5° | 60.0° |
| C11 | C10 | N7 | H4 | 120.4° | 120.0° |
| C11 | C10 | N7 | H5 | 120.4° | 120.0° |
| C11 | C10 | N7 | C9 | 76.6° | 180.0° |
| C10 | C11 | O4 | H3 | 180.0° | 180.0° |
| C11 | C10 | H4 | H5 | 118.6° | 120.1° |
| C11 | C10 | N7 | H6 | 103.4° | 0.0° |
| C10 | N7 | C9 | H6 | 180.0° | 180.0° |
| C10 | N7 | C9 | O3 | 10.1° | 0.0° |
| C10 | N7 | C9 | C8 | 170.0° | 180.0° |
| N7 | C10 | H4 | H5 | 118.7° | 120.0° |
| N7 | C9 | O3 | C8 | 179.9° | 180.0° |
| N7 | C9 | C8 | N6 | 14.4° | 180.0° |
| C9 | N7 | C10 | H4 | 43.9° | 60.0° |
| C9 | N7 | C10 | H5 | 163.0° | 60.0° |
| N7 | C9 | C8 | H7 | 106.5° | 60.0° |
| N7 | C9 | C8 | H8 | 135.3° | 60.0° |
| O3 | C9 | C8 | N6 | 165.5° | 0.0° |
| O3 | C9 | N7 | H6 | 169.9° | 180.0° |
| O3 | C9 | C8 | H7 | 73.7° | 120.0° |
| O3 | C9 | C8 | H8 | 44.6° | 120.0° |
| C9 | C8 | N6 | H7 | 120.9° | 120.0° |
| C9 | C8 | N6 | H8 | 120.9° | 120.0° |
| C9 | C8 | N6 | C7 | 71.9° | 180.0° |
| C8 | C9 | N7 | H6 | 10.0° | 0.0° |
| C9 | C8 | H7 | H8 | 117.3° | 120.0° |
| C9 | C8 | N6 | H9 | 108.1° | 0.0° |
| C8 | N6 | C7 | H9 | 180.0° | 179.9° |
| C8 | N6 | C7 | C5 | 172.1° | 180.0° |
| C8 | N6 | C7 | O2 | 3.1° | 0.0° |
| N6 | C8 | H7 | H8 | 117.3° | 120.0° |
| N6 | C7 | C5 | C6 | 10.2° | 179.8° |
| N6 | C7 | C5 | O2 | 175.3° | 180.0° |
| N6 | C7 | C5 | N4 | 167.5° | 0.0° |
| C7 | N6 | C8 | H7 | 167.2° | 60.0° |
| C7 | N6 | C8 | H8 | 48.9° | 60.0° |
| N5 | C6 | C5 | H10 | 180.0° | 179.9° |
| N5 | C6 | C5 | C7 | 178.3° | 179.9° |
| N5 | C6 | C5 | N4 | 0.5° | 0.1° |
| C6 | N5 | C3 | C2 | 179.4° | 180.0° |
| C6 | N5 | C3 | C4 | 0.2° | 0.3° |
| C5 | C6 | N5 | C3 | 0.6° | 0.1° |
| C6 | C5 | C7 | N4 | 177.8° | 179.8° |
| C6 | C5 | C7 | O2 | 174.5° | 0.2° |
| C6 | C5 | N4 | C4 | 0.1° | 0.2° |
| N5 | C3 | C2 | O1 | 0.3° | 0.0° |
| N5 | C3 | C2 | C4 | 179.6° | 179.7° |
| N5 | C3 | C2 | N2 | 179.3° | 179.9° |
| N5 | C3 | C4 | N4 | 0.4° | 0.2° |
| N5 | C3 | C4 | N3 | 179.2° | 179.7° |
| C3 | N5 | C6 | H10 | 179.4° | 180.0° |
| O1 | C2 | C3 | N2 | 179.5° | 180.0° |
| O1 | C2 | C3 | C4 | 179.9° | 179.7° |
| O1 | C2 | N2 | C1 | 178.7° | 180.0° |
| C7 | C5 | N4 | C4 | 177.7° | 180.0° |
| C5 | C7 | N6 | H9 | 7.9° | 0.1° |
| C7 | C5 | C6 | H10 | 1.7° | 0.0° |
| O2 | C7 | C5 | N4 | 7.7° | 180.0° |
| O2 | C7 | N6 | H9 | 176.9° | 180.0° |
| C5 | N4 | C4 | C3 | 0.5° | 0.0° |
| C5 | N4 | C4 | N3 | 179.3° | 180.0° |
| N4 | C5 | C6 | H10 | 179.5° | 179.8° |
| C2 | C3 | C4 | N4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N3 | 1.2° | 0.0° |
| C3 | C2 | N2 | C1 | 1.8° | 0.0° |
| C4 | C3 | C2 | N2 | 0.3° | 0.2° |
| C3 | C4 | N4 | N3 | 178.8° | 180.0° |
| C3 | C4 | N3 | C1 | 1.2° | 0.5° |
| C3 | C4 | N3 | H11 | 178.8° | 180.0° |
| C2 | N2 | C1 | N3 | 1.9° | 0.5° |
| C2 | N2 | C1 | N1 | 179.2° | 179.9° |
| N4 | C4 | N3 | C1 | 180.0° | 179.6° |
| N4 | C4 | N3 | H11 | 0.0° | 0.0° |
| C4 | N3 | C1 | N2 | 0.3° | 0.8° |
| C4 | N3 | C1 | H11 | 180.0° | 179.5° |
| C4 | N3 | C1 | N1 | 179.2° | 179.7° |
| N2 | C1 | N3 | N1 | 178.9° | 179.5° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 180.0° | 179.7° |
| N2 | C1 | N3 | H11 | 179.7° | 179.7° |
| N3 | C1 | N1 | H1 | 179.0° | 179.5° |
| N3 | C1 | N1 | H2 | 1.1° | 0.1° |
| C1 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C1 | N3 | H11 | 0.8° | 0.2° |
| H4 | C10 | N7 | H6 | 136.1° | 120.0° |
| H5 | C10 | N7 | H6 | 17.0° | 120.0° |
| H7 | C8 | N6 | H9 | 12.8° | 120.1° |
| H8 | C8 | N6 | H9 | 131.0° | 119.9° |
