JO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | N3 | sing | 1.34Å | 1.37Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N3 | C12 | sing | 1.34Å | 1.35Å | |
| C10 | C9 | sing | 1.54Å | 1.55Å | |
| C12 | C9 | sing | 1.51Å | 1.51Å | |
| C12 | O4 | doub | 1.21Å | 1.20Å | |
| C9 | N2 | sing | 1.46Å | 1.46Å | |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| N2 | C1 | sing | 1.35Å | 1.41Å | |
| N2 | C8 | sing | 1.35Å | 1.40Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| O2 | C8 | doub | 1.22Å | 1.21Å | |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C2 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.39Å | 1.37Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C11 | N3 | 121.6° | 125.4° |
| O3 | C11 | C10 | 131.0° | 125.4° |
| N3 | C11 | C10 | 107.4° | 109.2° |
| C11 | N3 | C12 | 113.5° | 114.5° |
| C11 | N3 | H9 | 123.3° | 122.7° |
| C11 | C10 | C9 | 103.0° | 103.5° |
| C11 | C10 | H5 | 111.1° | 110.6° |
| C11 | C10 | H6 | 111.0° | 110.6° |
| N3 | C12 | C9 | 107.7° | 109.2° |
| N3 | C12 | O4 | 125.6° | 125.4° |
| C12 | N3 | H9 | 123.2° | 122.8° |
| C10 | C9 | C12 | 101.9° | 103.5° |
| C10 | C9 | N2 | 124.7° | 110.6° |
| C10 | C9 | H4 | 106.2° | 110.5° |
| C9 | C10 | H5 | 111.1° | 110.6° |
| C9 | C10 | H6 | 111.1° | 110.7° |
| C9 | C12 | O4 | 126.5° | 125.3° |
| C12 | C9 | N2 | 109.1° | 110.6° |
| C12 | C9 | H4 | 106.6° | 110.8° |
| C9 | N2 | C1 | 127.6° | 124.4° |
| C9 | N2 | C8 | 120.7° | 124.5° |
| N2 | C9 | H4 | 107.1° | 110.6° |
| O1 | C1 | N2 | 126.1° | 125.7° |
| O1 | C1 | C2 | 127.6° | 125.6° |
| C1 | N2 | C8 | 110.6° | 111.1° |
| N2 | C1 | C2 | 105.9° | 108.7° |
| N2 | C8 | O2 | 124.4° | 125.7° |
| N2 | C8 | C7 | 107.0° | 108.5° |
| C1 | C2 | C7 | 108.3° | 106.0° |
| C1 | C2 | C3 | 132.8° | 134.3° |
| O2 | C8 | C7 | 128.6° | 125.7° |
| C8 | C7 | C2 | 107.9° | 105.8° |
| C8 | C7 | C6 | 128.6° | 134.3° |
| C7 | C2 | C3 | 118.9° | 119.7° |
| C2 | C7 | C6 | 123.4° | 119.9° |
| C2 | C3 | N1 | 120.7° | 120.3° |
| C2 | C3 | C4 | 118.2° | 119.5° |
| C7 | C6 | C5 | 117.3° | 120.0° |
| C7 | C6 | H3 | 121.3° | 120.0° |
| N1 | C3 | C4 | 121.1° | 120.3° |
| C3 | N1 | H7 | 109.5° | 120.0° |
| C3 | N1 | H8 | 109.5° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.4° |
| C3 | C4 | H1 | 119.3° | 119.8° |
| C6 | C5 | C4 | 120.8° | 120.6° |
| C6 | C5 | H2 | 119.6° | 119.7° |
| C5 | C6 | H3 | 121.4° | 120.0° |
| C5 | C4 | H1 | 119.3° | 119.8° |
| C4 | C5 | H2 | 119.6° | 119.7° |
| H5 | C10 | H6 | 109.5° | 110.7° |
| H7 | N1 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C11 | N3 | C10 | 178.5° | 179.8° |
| O3 | C11 | N3 | C12 | 177.3° | 179.8° |
| O3 | C11 | C10 | C9 | 167.1° | 179.8° |
| O3 | C11 | C10 | H5 | 73.9° | 61.7° |
| O3 | C11 | C10 | H6 | 48.2° | 61.2° |
| O3 | C11 | N3 | H9 | 2.7° | 0.2° |
| C11 | N3 | C12 | H9 | 180.0° | 180.0° |
| N3 | C11 | C10 | C9 | 14.6° | 0.0° |
| C11 | N3 | C12 | C9 | 17.2° | 0.0° |
| C11 | N3 | C12 | O4 | 168.1° | 180.0° |
| N3 | C11 | C10 | H5 | 104.4° | 118.5° |
| N3 | C11 | C10 | H6 | 133.5° | 118.6° |
| C10 | C11 | N3 | C12 | 1.2° | 0.0° |
| C11 | C10 | C9 | H5 | 119.0° | 118.5° |
| C11 | C10 | C9 | H6 | 118.9° | 118.5° |
| C11 | C10 | C9 | C12 | 23.0° | 0.0° |
| C11 | C10 | C9 | N2 | 146.6° | 118.5° |
| C11 | C10 | C9 | H4 | 88.4° | 118.7° |
| C11 | C10 | H5 | H6 | 123.0° | 122.9° |
| C10 | C11 | N3 | H9 | 178.8° | 180.0° |
| N3 | C12 | C9 | C10 | 24.9° | 0.0° |
| N3 | C12 | C9 | O4 | 174.6° | 180.0° |
| N3 | C12 | C9 | N2 | 158.4° | 118.5° |
| N3 | C12 | C9 | H4 | 86.2° | 118.5° |
| C10 | C9 | C12 | N2 | 133.5° | 118.5° |
| C10 | C9 | C12 | H4 | 111.1° | 118.5° |
| C10 | C9 | C12 | O4 | 160.5° | 180.0° |
| C10 | C9 | N2 | H4 | 124.6° | 122.8° |
| C10 | C9 | N2 | C1 | 53.4° | 122.2° |
| C10 | C9 | N2 | C8 | 140.2° | 58.0° |
| C9 | C10 | H5 | H6 | 123.0° | 123.0° |
| C12 | C9 | N2 | H4 | 115.0° | 123.1° |
| C12 | C9 | N2 | C1 | 67.0° | 123.7° |
| C12 | C9 | N2 | C8 | 99.4° | 56.1° |
| C12 | C9 | C10 | H5 | 96.0° | 118.5° |
| C12 | C9 | C10 | H6 | 142.0° | 118.5° |
| C9 | C12 | N3 | H9 | 162.8° | 180.0° |
| O4 | C12 | C9 | N2 | 26.9° | 61.5° |
| O4 | C12 | C9 | H4 | 88.5° | 61.5° |
| O4 | C12 | N3 | H9 | 11.9° | 0.0° |
| C9 | N2 | C1 | O1 | 0.3° | 0.1° |
| C9 | N2 | C1 | C8 | 167.5° | 179.9° |
| C9 | N2 | C1 | C2 | 173.6° | 179.9° |
| C9 | N2 | C8 | O2 | 5.6° | 0.2° |
| C9 | N2 | C8 | C7 | 173.1° | 179.9° |
| N2 | C9 | C10 | H5 | 27.6° | 0.0° |
| N2 | C9 | C10 | H6 | 94.5° | 123.0° |
| O1 | C1 | N2 | C2 | 173.3° | 179.9° |
| O1 | C1 | N2 | C8 | 167.2° | 180.0° |
| O1 | C1 | C2 | C7 | 167.9° | 180.0° |
| O1 | C1 | C2 | C3 | 10.5° | 0.4° |
| C1 | N2 | C8 | O2 | 174.2° | 180.0° |
| C1 | N2 | C8 | C7 | 4.6° | 0.1° |
| N2 | C1 | C2 | C7 | 5.3° | 0.1° |
| N2 | C1 | C2 | C3 | 176.3° | 179.7° |
| C1 | N2 | C9 | H4 | 178.0° | 0.6° |
| C8 | N2 | C1 | C2 | 6.1° | 0.1° |
| N2 | C8 | O2 | C7 | 178.5° | 179.9° |
| N2 | C8 | C7 | C2 | 1.1° | 0.0° |
| N2 | C8 | C7 | C6 | 175.9° | 180.0° |
| C8 | N2 | C9 | H4 | 15.6° | 179.2° |
| C1 | C2 | C7 | C8 | 2.6° | 0.0° |
| C1 | C2 | C7 | C3 | 178.6° | 179.7° |
| C1 | C2 | C7 | C6 | 179.8° | 180.0° |
| C1 | C2 | C3 | N1 | 0.9° | 0.4° |
| C1 | C2 | C3 | C4 | 178.8° | 179.8° |
| O2 | C8 | C7 | C2 | 177.6° | 179.9° |
| O2 | C8 | C7 | C6 | 5.4° | 0.0° |
| C8 | C7 | C2 | C6 | 177.2° | 180.0° |
| C8 | C7 | C2 | C3 | 178.8° | 179.7° |
| C8 | C7 | C6 | C5 | 178.7° | 180.0° |
| C8 | C7 | C6 | H3 | 1.3° | 0.0° |
| C7 | C2 | C3 | N1 | 179.2° | 180.0° |
| C7 | C2 | C3 | C4 | 0.6° | 0.6° |
| C2 | C7 | C6 | C5 | 2.0° | 0.0° |
| C2 | C7 | C6 | H3 | 177.9° | 179.9° |
| C3 | C2 | C7 | C6 | 1.6° | 0.3° |
| C2 | C3 | N1 | C4 | 179.7° | 179.4° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C2 | C3 | N1 | H7 | 180.0° | 179.4° |
| C2 | C3 | N1 | H8 | 60.0° | 0.6° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.6° | 0.0° |
| C7 | C6 | C5 | H2 | 178.4° | 179.9° |
| N1 | C3 | C4 | C5 | 179.5° | 180.0° |
| N1 | C3 | C4 | H1 | 0.5° | 0.3° |
| C3 | N1 | H7 | H8 | 120.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.2° | 179.8° |
| C4 | C3 | N1 | H7 | 0.3° | 0.0° |
| C4 | C3 | N1 | H8 | 119.8° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 178.4° | 179.9° |
| H1 | C4 | C5 | H2 | 0.8° | 0.1° |
| H2 | C5 | C6 | H3 | 1.6° | 0.0° |
| H4 | C9 | C10 | H5 | 152.6° | 122.8° |
| H4 | C9 | C10 | H6 | 30.5° | 0.2° |
