JO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | doub | 1.21Å | 1.21Å | |
| N2 | C4 | sing | 1.34Å | 1.31Å | |
| N2 | C5 | sing | 1.34Å | 1.32Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| O3 | C5 | doub | 1.21Å | 1.26Å | |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.43Å | |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | sing | 1.47Å | 1.49Å | |
| O5 | C12 | doub | 1.21Å | 1.25Å | |
| N3 | C7 | sing | 1.39Å | 1.36Å | |
| C6 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | O4 | sing | 1.35Å | 1.27Å | |
| C12 | C11 | sing | 1.48Å | 1.53Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | N2 | 123.9° | 125.4° |
| O2 | C4 | C3 | 122.8° | 125.4° |
| C4 | N2 | C5 | 111.7° | 114.5° |
| N2 | C4 | C3 | 112.7° | 109.2° |
| C4 | N2 | H1 | 124.2° | 122.8° |
| N2 | C5 | O3 | 122.3° | 125.4° |
| N2 | C5 | C2 | 110.3° | 109.2° |
| C5 | N2 | H1 | 124.2° | 122.7° |
| C4 | C3 | C2 | 100.5° | 103.5° |
| C4 | C3 | H2 | 111.7° | 110.5° |
| C4 | C3 | H3 | 111.7° | 110.6° |
| O3 | C5 | C2 | 127.3° | 125.4° |
| C5 | C2 | C3 | 103.6° | 103.6° |
| C5 | C2 | N1 | 106.4° | 110.6° |
| C5 | C2 | H4 | 107.8° | 110.6° |
| C3 | C2 | N1 | 121.8° | 110.4° |
| C2 | C3 | H2 | 111.7° | 110.7° |
| C2 | C3 | H3 | 111.7° | 110.5° |
| C3 | C2 | H4 | 107.6° | 110.7° |
| C2 | N1 | C1 | 122.9° | 120.0° |
| N1 | C2 | H4 | 108.9° | 110.7° |
| C2 | N1 | H5 | 118.6° | 120.0° |
| O1 | C1 | N1 | 129.2° | 120.0° |
| O1 | C1 | C6 | 109.3° | 120.0° |
| N1 | C1 | C6 | 121.4° | 120.0° |
| C1 | N1 | H5 | 118.6° | 120.0° |
| C1 | C6 | C7 | 112.4° | 120.3° |
| C1 | C6 | C11 | 123.9° | 120.3° |
| O5 | C12 | O4 | 120.7° | 120.0° |
| O5 | C12 | C11 | 121.1° | 120.0° |
| N3 | C7 | C6 | 115.3° | 120.1° |
| N3 | C7 | C8 | 123.9° | 120.1° |
| C7 | N3 | H7 | 109.5° | 120.1° |
| C7 | N3 | H8 | 109.4° | 120.0° |
| C7 | C6 | C11 | 123.0° | 119.4° |
| C6 | C7 | C8 | 120.5° | 119.8° |
| C6 | C11 | C12 | 121.2° | 120.2° |
| C6 | C11 | C10 | 117.1° | 119.7° |
| O4 | C12 | C11 | 118.2° | 120.0° |
| C12 | O4 | H6 | 109.5° | 117.0° |
| C12 | C11 | C10 | 121.6° | 120.2° |
| C7 | C8 | C9 | 118.4° | 120.3° |
| C7 | C8 | H9 | 120.8° | 119.9° |
| C11 | C10 | C9 | 119.7° | 120.2° |
| C11 | C10 | H11 | 120.2° | 119.8° |
| C8 | C9 | C10 | 121.1° | 120.5° |
| C9 | C8 | H9 | 120.8° | 119.8° |
| C8 | C9 | H10 | 119.5° | 119.7° |
| C10 | C9 | H10 | 119.5° | 119.7° |
| C9 | C10 | H11 | 120.2° | 119.9° |
| H2 | C3 | H3 | 109.4° | 110.7° |
| H7 | N3 | H8 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | N2 | C3 | 172.1° | 179.8° |
| O2 | C4 | N2 | C5 | 169.2° | 180.0° |
| O2 | C4 | C3 | C2 | 163.5° | 179.9° |
| O2 | C4 | N2 | H1 | 10.8° | 0.0° |
| O2 | C4 | C3 | H2 | 77.9° | 61.5° |
| O2 | C4 | C3 | H3 | 45.0° | 61.5° |
| C4 | N2 | C5 | H1 | 180.0° | 180.0° |
| C4 | N2 | C5 | O3 | 179.0° | 179.9° |
| C4 | N2 | C5 | C2 | 4.6° | 0.0° |
| N2 | C4 | C3 | C2 | 8.6° | 0.3° |
| N2 | C4 | C3 | H2 | 109.9° | 118.3° |
| N2 | C4 | C3 | H3 | 127.2° | 118.7° |
| C5 | N2 | C4 | C3 | 2.9° | 0.2° |
| N2 | C5 | O3 | C2 | 175.8° | 179.9° |
| N2 | C5 | C2 | C3 | 9.8° | 0.2° |
| N2 | C5 | C2 | N1 | 139.3° | 118.5° |
| N2 | C5 | C2 | H4 | 104.0° | 118.5° |
| C4 | C3 | C2 | C5 | 10.2° | 0.3° |
| C4 | C3 | C2 | H2 | 118.5° | 118.5° |
| C4 | C3 | C2 | H3 | 118.6° | 118.5° |
| C4 | C3 | C2 | N1 | 129.7° | 118.8° |
| C3 | C4 | N2 | H1 | 177.1° | 179.8° |
| C4 | C3 | H2 | H3 | 124.2° | 122.9° |
| C4 | C3 | C2 | H4 | 103.8° | 118.3° |
| O3 | C5 | C2 | C3 | 174.0° | 179.7° |
| O3 | C5 | C2 | N1 | 44.5° | 61.4° |
| O3 | C5 | N2 | H1 | 1.0° | 0.1° |
| O3 | C5 | C2 | H4 | 72.2° | 61.6° |
| C5 | C2 | C3 | N1 | 119.5° | 118.5° |
| C5 | C2 | C3 | H4 | 114.0° | 118.6° |
| C5 | C2 | N1 | H4 | 115.9° | 122.9° |
| C5 | C2 | N1 | C1 | 103.8° | 86.4° |
| C2 | C5 | N2 | H1 | 175.4° | 180.0° |
| C5 | C2 | C3 | H2 | 108.4° | 118.2° |
| C5 | C2 | C3 | H3 | 128.7° | 118.8° |
| C5 | C2 | N1 | H5 | 76.2° | 93.5° |
| C3 | C2 | N1 | H4 | 125.9° | 123.0° |
| C3 | C2 | N1 | C1 | 138.0° | 159.5° |
| C2 | C3 | H2 | H3 | 124.2° | 122.9° |
| C3 | C2 | N1 | H5 | 42.0° | 20.6° |
| C2 | N1 | C1 | O1 | 8.8° | 0.0° |
| C2 | N1 | C1 | H5 | 180.0° | 179.9° |
| C2 | N1 | C1 | C6 | 173.5° | 180.0° |
| N1 | C2 | C3 | H2 | 11.1° | 0.3° |
| N1 | C2 | C3 | H3 | 111.8° | 122.7° |
| O1 | C1 | N1 | C6 | 177.7° | 180.0° |
| O1 | C1 | C6 | C7 | 128.2° | 90.0° |
| O1 | C1 | C6 | C11 | 42.3° | 89.7° |
| O1 | C1 | N1 | H5 | 171.2° | 180.0° |
| N1 | C1 | C6 | C7 | 53.7° | 90.0° |
| N1 | C1 | C6 | C11 | 135.8° | 90.2° |
| C1 | N1 | C2 | H4 | 12.1° | 36.5° |
| C1 | C6 | C7 | N3 | 8.2° | 0.0° |
| C1 | C6 | C7 | C11 | 170.6° | 179.8° |
| C1 | C6 | C11 | C12 | 8.7° | 0.1° |
| C1 | C6 | C7 | C8 | 177.6° | 180.0° |
| C1 | C6 | C11 | C10 | 176.1° | 180.0° |
| C6 | C1 | N1 | H5 | 6.5° | 0.0° |
| O5 | C12 | C11 | C6 | 119.0° | 0.0° |
| O5 | C12 | O4 | C11 | 178.5° | 180.0° |
| O5 | C12 | C11 | C10 | 66.0° | 180.0° |
| O5 | C12 | O4 | H6 | 0.0° | 0.1° |
| N3 | C7 | C6 | C8 | 174.2° | 180.0° |
| N3 | C7 | C6 | C11 | 178.8° | 179.8° |
| N3 | C7 | C8 | C9 | 176.9° | 180.0° |
| C7 | N3 | H7 | H8 | 120.0° | 180.0° |
| N3 | C7 | C8 | H9 | 3.1° | 0.0° |
| C7 | C6 | C11 | C12 | 178.2° | 179.7° |
| C7 | C6 | C11 | C10 | 6.6° | 0.2° |
| C6 | C7 | C8 | C9 | 3.2° | 0.0° |
| C6 | C7 | N3 | H7 | 180.0° | 0.0° |
| C6 | C7 | N3 | H8 | 60.0° | 180.0° |
| C6 | C7 | C8 | H9 | 176.7° | 180.0° |
| C6 | C11 | C12 | O4 | 59.6° | 180.0° |
| C6 | C11 | C12 | C10 | 175.0° | 179.9° |
| C11 | C6 | C7 | C8 | 7.0° | 0.2° |
| C6 | C11 | C10 | C9 | 2.6° | 0.0° |
| C6 | C11 | C10 | H11 | 177.4° | 180.0° |
| O4 | C12 | C11 | C10 | 115.5° | 0.0° |
| C12 | C11 | C10 | C9 | 177.8° | 179.9° |
| C11 | C12 | O4 | H6 | 178.6° | 179.9° |
| C12 | C11 | C10 | H11 | 2.2° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.3° |
| C8 | C7 | N3 | H7 | 6.1° | 180.0° |
| C8 | C7 | N3 | H8 | 126.1° | 0.0° |
| C7 | C8 | C9 | H10 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.3° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.3° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | H11 | 179.2° | 179.7° |
| C10 | C9 | C8 | H9 | 179.5° | 179.7° |
| H2 | C3 | C2 | H4 | 137.6° | 123.2° |
| H3 | C3 | C2 | H4 | 14.8° | 0.2° |
| H4 | C2 | N1 | H5 | 167.9° | 143.5° |
| H9 | C8 | C9 | H10 | 0.5° | 0.0° |
| H10 | C9 | C10 | H11 | 0.8° | 0.0° |
