JO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | N3 | doub | 1.22Å | 1.22Å | |
| O4 | N3 | sing | 1.22Å | 1.23Å | |
| N3 | C10 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C2 | doub | 1.21Å | 1.22Å | |
| N1 | C2 | sing | 1.34Å | 1.37Å | |
| N1 | C3 | sing | 1.34Å | 1.38Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.44Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| C1 | C4 | sing | 1.54Å | 1.53Å | |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C5 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | O6 | doub | 1.21Å | 1.24Å | |
| C12 | O7 | sing | 1.35Å | 1.25Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| O7 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N3 | O4 | 123.0° | 120.0° |
| O5 | N3 | C10 | 118.7° | 120.0° |
| O4 | N3 | C10 | 118.3° | 120.0° |
| N3 | C10 | C11 | 119.2° | 119.8° |
| N3 | C10 | C9 | 119.1° | 119.8° |
| C11 | C10 | C9 | 121.7° | 120.4° |
| C10 | C11 | C6 | 119.1° | 120.0° |
| C10 | C11 | H3 | 120.5° | 120.0° |
| C10 | C9 | C8 | 118.1° | 120.4° |
| C10 | C9 | H5 | 120.9° | 119.8° |
| C11 | C6 | C7 | 119.5° | 120.2° |
| C11 | C6 | C5 | 119.5° | 119.6° |
| C6 | C11 | H3 | 120.5° | 120.0° |
| C9 | C8 | C5 | 121.5° | 120.0° |
| C9 | C8 | H4 | 119.2° | 120.0° |
| C8 | C9 | H5 | 120.9° | 119.8° |
| O2 | C2 | N1 | 124.9° | 125.4° |
| O2 | C2 | C1 | 126.8° | 125.5° |
| C2 | N1 | C3 | 113.1° | 114.4° |
| N1 | C2 | C1 | 108.2° | 109.1° |
| C2 | N1 | H6 | 123.4° | 122.7° |
| N1 | C3 | O1 | 123.6° | 125.4° |
| N1 | C3 | C4 | 108.8° | 109.2° |
| C3 | N1 | H6 | 123.5° | 122.9° |
| C2 | C1 | N2 | 111.0° | 110.6° |
| C2 | C1 | C4 | 104.3° | 103.5° |
| C2 | C1 | H8 | 109.4° | 110.8° |
| O1 | C3 | C4 | 127.5° | 125.4° |
| C3 | C4 | C1 | 103.8° | 103.7° |
| C3 | C4 | H1 | 110.9° | 110.6° |
| C3 | C4 | H2 | 110.8° | 110.6° |
| C7 | C6 | C5 | 120.6° | 120.2° |
| C6 | C7 | N2 | 118.2° | 120.0° |
| C6 | C7 | O3 | 120.7° | 120.0° |
| C6 | C5 | C8 | 119.9° | 119.6° |
| C6 | C5 | C12 | 121.6° | 120.2° |
| C8 | C5 | C12 | 118.4° | 120.2° |
| C5 | C8 | H4 | 119.2° | 120.0° |
| C1 | N2 | C7 | 119.9° | 120.0° |
| N2 | C1 | C4 | 112.6° | 110.6° |
| C1 | N2 | H7 | 120.0° | 120.1° |
| N2 | C1 | H8 | 110.3° | 110.5° |
| N2 | C7 | O3 | 121.0° | 120.0° |
| C7 | N2 | H7 | 120.1° | 119.9° |
| C1 | C4 | H1 | 110.9° | 110.6° |
| C1 | C4 | H2 | 110.9° | 110.6° |
| C4 | C1 | H8 | 109.1° | 110.6° |
| C5 | C12 | O6 | 116.6° | 120.0° |
| C5 | C12 | O7 | 117.9° | 120.0° |
| O6 | C12 | O7 | 125.5° | 120.0° |
| C12 | O7 | H9 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N3 | O4 | C10 | 179.3° | 180.0° |
| O5 | N3 | C10 | C11 | 14.4° | 180.0° |
| O5 | N3 | C10 | C9 | 165.5° | 0.2° |
| O4 | N3 | C10 | C11 | 164.9° | 0.0° |
| O4 | N3 | C10 | C9 | 15.2° | 179.7° |
| N3 | C10 | C11 | C9 | 180.0° | 179.8° |
| N3 | C10 | C11 | C6 | 177.8° | 180.0° |
| N3 | C10 | C9 | C8 | 179.4° | 179.9° |
| N3 | C10 | C11 | H3 | 2.2° | 0.0° |
| N3 | C10 | C9 | H5 | 0.6° | 0.0° |
| C10 | C11 | C6 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.5° | 0.3° |
| C10 | C11 | C6 | C7 | 177.3° | 180.0° |
| C10 | C11 | C6 | C5 | 3.7° | 0.0° |
| C11 | C10 | C9 | H5 | 179.4° | 179.7° |
| C9 | C10 | C11 | C6 | 2.2° | 0.3° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 0.5° | 0.1° |
| C9 | C10 | C11 | H3 | 177.8° | 179.8° |
| C10 | C9 | C8 | H4 | 179.5° | 180.0° |
| C11 | C6 | C7 | C5 | 173.5° | 179.9° |
| C11 | C6 | C5 | C8 | 3.7° | 0.2° |
| C11 | C6 | C7 | N2 | 54.6° | 55.0° |
| C11 | C6 | C7 | O3 | 125.7° | 125.0° |
| C11 | C6 | C5 | C12 | 179.2° | 180.0° |
| C9 | C8 | C5 | C6 | 2.2° | 0.2° |
| C9 | C8 | C5 | H4 | 180.0° | 179.9° |
| C9 | C8 | C5 | C12 | 179.3° | 180.0° |
| O2 | C2 | N1 | C1 | 177.4° | 179.9° |
| O2 | C2 | N1 | C3 | 174.2° | 179.9° |
| O2 | C2 | C1 | N2 | 45.5° | 61.5° |
| O2 | C2 | C1 | C4 | 167.0° | 180.0° |
| O2 | C2 | N1 | H6 | 5.9° | 0.0° |
| O2 | C2 | C1 | H8 | 76.5° | 61.4° |
| C2 | N1 | C3 | H6 | 180.0° | 180.0° |
| C2 | N1 | C3 | O1 | 172.0° | 180.0° |
| C2 | N1 | C3 | C4 | 5.6° | 0.1° |
| N1 | C2 | C1 | N2 | 131.8° | 118.6° |
| N1 | C2 | C1 | C4 | 10.4° | 0.1° |
| N1 | C2 | C1 | H8 | 106.2° | 118.5° |
| C3 | N1 | C2 | C1 | 3.3° | 0.0° |
| N1 | C3 | O1 | C4 | 177.2° | 180.0° |
| N1 | C3 | C4 | C1 | 11.7° | 0.1° |
| N1 | C3 | C4 | H1 | 107.3° | 118.5° |
| N1 | C3 | C4 | H2 | 130.8° | 118.7° |
| C2 | C1 | C4 | C3 | 13.0° | 0.1° |
| C2 | C1 | N2 | C4 | 116.5° | 114.1° |
| C2 | C1 | N2 | H8 | 121.4° | 123.0° |
| C2 | C1 | N2 | C7 | 92.9° | 90.8° |
| C2 | C1 | C4 | H8 | 116.8° | 118.7° |
| C2 | C1 | C4 | H1 | 106.1° | 118.5° |
| C2 | C1 | C4 | H2 | 132.0° | 118.7° |
| C1 | C2 | N1 | H6 | 176.7° | 179.9° |
| C2 | C1 | N2 | H7 | 87.1° | 89.0° |
| O1 | C3 | C4 | C1 | 165.8° | 179.9° |
| O1 | C3 | C4 | H1 | 75.1° | 61.5° |
| O1 | C3 | C4 | H2 | 46.7° | 61.4° |
| O1 | C3 | N1 | H6 | 8.0° | 0.0° |
| C3 | C4 | C1 | N2 | 133.4° | 118.6° |
| C3 | C4 | C1 | H1 | 119.1° | 118.6° |
| C3 | C4 | C1 | H2 | 119.1° | 118.6° |
| C3 | C4 | H1 | H2 | 122.6° | 122.9° |
| C4 | C3 | N1 | H6 | 174.4° | 180.0° |
| C3 | C4 | C1 | H8 | 103.8° | 118.6° |
| C7 | C6 | C5 | C8 | 177.3° | 179.8° |
| C6 | C7 | N2 | C1 | 165.8° | 179.9° |
| C6 | C7 | N2 | O3 | 179.8° | 180.0° |
| C7 | C6 | C5 | C12 | 5.7° | 0.0° |
| C7 | C6 | C11 | H3 | 2.7° | 0.1° |
| C6 | C7 | N2 | H7 | 14.2° | 0.0° |
| C6 | C5 | C8 | C12 | 177.2° | 179.8° |
| C5 | C6 | C7 | N2 | 131.9° | 124.9° |
| C5 | C6 | C7 | O3 | 47.8° | 55.1° |
| C6 | C5 | C12 | O6 | 50.4° | 5.9° |
| C6 | C5 | C12 | O7 | 128.9° | 174.1° |
| C5 | C6 | C11 | H3 | 176.3° | 180.0° |
| C6 | C5 | C8 | H4 | 177.9° | 179.8° |
| C8 | C5 | C12 | O6 | 126.7° | 173.9° |
| C8 | C5 | C12 | O7 | 54.0° | 6.2° |
| C5 | C8 | C9 | H5 | 179.5° | 180.0° |
| C1 | N2 | C7 | H7 | 180.0° | 179.9° |
| N2 | C1 | C4 | H8 | 122.8° | 122.8° |
| C1 | N2 | C7 | O3 | 14.4° | 0.1° |
| N2 | C1 | C4 | H1 | 14.3° | 0.0° |
| N2 | C1 | C4 | H2 | 107.6° | 122.8° |
| C7 | N2 | C1 | C4 | 150.6° | 155.1° |
| C7 | N2 | C1 | H8 | 28.5° | 32.2° |
| C1 | C4 | H1 | H2 | 122.7° | 122.8° |
| C4 | C1 | N2 | H7 | 29.4° | 25.1° |
| O3 | C7 | N2 | H7 | 165.6° | 180.0° |
| C5 | C12 | O6 | O7 | 179.2° | 180.0° |
| C12 | C5 | C8 | H4 | 0.7° | 0.0° |
| C5 | C12 | O7 | H9 | 179.2° | 180.0° |
| O6 | C12 | O7 | H9 | 0.0° | 0.1° |
| H1 | C4 | C1 | H8 | 137.1° | 122.8° |
| H2 | C4 | C1 | H8 | 15.2° | 0.0° |
| H4 | C8 | C9 | H5 | 0.5° | 0.0° |
| H7 | N2 | C1 | H8 | 151.5° | 147.9° |
