JOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.34Å | 1.32Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| N1 | C2 | sing | 1.34Å | 1.32Å | |
| C4 | C1 | sing | 1.54Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| C1 | N2 | sing | 1.47Å | 1.50Å | |
| O4 | C8 | doub | 1.21Å | 1.29Å | |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| N2 | C5 | sing | 1.34Å | 1.35Å | |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| O3 | C5 | doub | 1.21Å | 1.28Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| O6 | N3 | sing | 1.22Å | 1.39Å | |
| C7 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | O5 | doub | 1.22Å | 1.40Å | |
| N3 | C12 | sing | 1.48Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | N1 | 123.2° | 125.4° |
| O1 | C3 | C4 | 128.0° | 125.4° |
| N1 | C3 | C4 | 108.8° | 109.2° |
| C3 | N1 | C2 | 112.9° | 114.5° |
| C3 | N1 | H4 | 123.6° | 122.8° |
| C3 | C4 | C1 | 101.0° | 103.5° |
| C3 | C4 | H2 | 111.5° | 110.6° |
| C3 | C4 | H3 | 111.6° | 110.7° |
| N1 | C2 | C1 | 110.6° | 109.0° |
| N1 | C2 | O2 | 125.2° | 125.4° |
| C2 | N1 | H4 | 123.5° | 122.7° |
| C4 | C1 | C2 | 101.4° | 103.7° |
| C4 | C1 | N2 | 120.2° | 110.6° |
| C4 | C1 | H1 | 107.1° | 110.6° |
| C1 | C4 | H2 | 111.6° | 110.6° |
| C1 | C4 | H3 | 111.5° | 110.6° |
| C1 | C2 | O2 | 124.2° | 125.6° |
| C2 | C1 | N2 | 112.2° | 110.6° |
| C2 | C1 | H1 | 107.7° | 110.6° |
| C1 | N2 | C8 | 132.2° | 124.4° |
| C1 | N2 | C5 | 125.3° | 124.4° |
| N2 | C1 | H1 | 107.6° | 110.5° |
| O4 | C8 | N2 | 126.0° | 125.7° |
| O4 | C8 | C7 | 119.7° | 125.7° |
| C8 | N2 | C5 | 102.5° | 111.1° |
| N2 | C8 | C7 | 114.3° | 108.5° |
| N2 | C5 | O3 | 124.1° | 125.8° |
| N2 | C5 | C6 | 115.0° | 108.6° |
| C8 | C7 | C6 | 104.4° | 105.9° |
| C8 | C7 | C12 | 135.4° | 134.3° |
| O3 | C5 | C6 | 120.9° | 125.7° |
| C5 | C6 | C7 | 103.8° | 105.8° |
| C5 | C6 | C9 | 133.8° | 134.3° |
| O6 | N3 | O5 | 119.3° | 120.1° |
| O6 | N3 | C12 | 123.8° | 120.0° |
| C6 | C7 | C12 | 120.2° | 119.8° |
| C7 | C6 | C9 | 122.4° | 119.8° |
| C7 | C12 | N3 | 118.4° | 120.1° |
| C7 | C12 | C11 | 118.5° | 119.7° |
| C6 | C9 | C10 | 117.9° | 119.7° |
| C6 | C9 | H5 | 121.0° | 120.1° |
| O5 | N3 | C12 | 116.8° | 120.0° |
| N3 | C12 | C11 | 122.9° | 120.2° |
| C12 | C11 | C10 | 120.9° | 120.5° |
| C12 | C11 | H7 | 119.5° | 119.7° |
| C9 | C10 | C11 | 120.0° | 120.4° |
| C10 | C9 | H5 | 121.1° | 120.2° |
| C9 | C10 | H6 | 120.0° | 119.7° |
| C11 | C10 | H6 | 120.0° | 119.8° |
| C10 | C11 | H7 | 119.5° | 119.8° |
| H2 | C4 | H3 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | N1 | C4 | 178.4° | 179.9° |
| O1 | C3 | N1 | C2 | 167.9° | 180.0° |
| O1 | C3 | C4 | C1 | 157.9° | 179.9° |
| O1 | C3 | C4 | H2 | 83.5° | 61.6° |
| O1 | C3 | C4 | H3 | 39.3° | 61.3° |
| O1 | C3 | N1 | H4 | 12.1° | 0.2° |
| C3 | N1 | C2 | H4 | 180.0° | 179.8° |
| N1 | C3 | C4 | C1 | 20.5° | 0.0° |
| C3 | N1 | C2 | C1 | 5.2° | 0.2° |
| C3 | N1 | C2 | O2 | 176.8° | 180.0° |
| N1 | C3 | C4 | H2 | 98.1° | 118.5° |
| N1 | C3 | C4 | H3 | 139.1° | 118.6° |
| C4 | C3 | N1 | C2 | 10.5° | 0.1° |
| C3 | C4 | C1 | H2 | 118.6° | 118.5° |
| C3 | C4 | C1 | H3 | 118.6° | 118.6° |
| C3 | C4 | C1 | C2 | 21.5° | 0.1° |
| C3 | C4 | C1 | N2 | 145.7° | 118.5° |
| C3 | C4 | C1 | H1 | 91.3° | 118.7° |
| C3 | C4 | H2 | H3 | 124.0° | 123.0° |
| C4 | C3 | N1 | H4 | 169.5° | 179.9° |
| N1 | C2 | C1 | C4 | 17.7° | 0.1° |
| N1 | C2 | C1 | O2 | 178.1° | 179.9° |
| N1 | C2 | C1 | N2 | 147.2° | 118.5° |
| N1 | C2 | C1 | H1 | 94.6° | 118.8° |
| C4 | C1 | C2 | N2 | 129.5° | 118.6° |
| C4 | C1 | C2 | H1 | 112.3° | 118.6° |
| C4 | C1 | C2 | O2 | 164.2° | 180.0° |
| C4 | C1 | N2 | H1 | 122.8° | 122.9° |
| C4 | C1 | N2 | C8 | 42.0° | 122.2° |
| C4 | C1 | N2 | C5 | 138.7° | 57.9° |
| C1 | C4 | H2 | H3 | 124.0° | 122.9° |
| C2 | C1 | N2 | H1 | 118.3° | 122.8° |
| C2 | C1 | N2 | C8 | 76.9° | 123.5° |
| C2 | C1 | N2 | C5 | 102.3° | 56.4° |
| C2 | C1 | C4 | H2 | 97.1° | 118.4° |
| C2 | C1 | C4 | H3 | 140.1° | 118.7° |
| C1 | C2 | N1 | H4 | 174.8° | 180.0° |
| O2 | C2 | C1 | N2 | 34.7° | 61.4° |
| O2 | C2 | C1 | H1 | 83.5° | 61.3° |
| O2 | C2 | N1 | H4 | 3.2° | 0.1° |
| C1 | N2 | C8 | O4 | 0.4° | 0.2° |
| C1 | N2 | C8 | C5 | 179.4° | 179.9° |
| C1 | N2 | C8 | C7 | 179.6° | 179.8° |
| C1 | N2 | C5 | O3 | 0.1° | 0.0° |
| C1 | N2 | C5 | C6 | 179.9° | 179.7° |
| N2 | C1 | C4 | H2 | 27.2° | 123.0° |
| N2 | C1 | C4 | H3 | 95.6° | 0.1° |
| O4 | C8 | N2 | C7 | 179.2° | 180.0° |
| O4 | C8 | N2 | C5 | 179.8° | 179.9° |
| O4 | C8 | C7 | C6 | 179.5° | 179.9° |
| O4 | C8 | C7 | C12 | 0.6° | 0.2° |
| C8 | N2 | C5 | O3 | 179.5° | 180.0° |
| C8 | N2 | C5 | C6 | 0.5° | 0.2° |
| N2 | C8 | C7 | C6 | 1.3° | 0.1° |
| N2 | C8 | C7 | C12 | 179.8° | 179.8° |
| C8 | N2 | C1 | H1 | 164.8° | 0.7° |
| C5 | N2 | C8 | C7 | 1.1° | 0.1° |
| N2 | C5 | O3 | C6 | 180.0° | 179.7° |
| N2 | C5 | C6 | C7 | 0.3° | 0.3° |
| N2 | C5 | C6 | C9 | 179.1° | 179.7° |
| C5 | N2 | C1 | H1 | 16.0° | 179.2° |
| C8 | C7 | C6 | C5 | 0.9° | 0.2° |
| C8 | C7 | C6 | C12 | 179.1° | 179.8° |
| C8 | C7 | C6 | C9 | 179.8° | 179.8° |
| C8 | C7 | C12 | N3 | 3.5° | 0.3° |
| C8 | C7 | C12 | C11 | 179.9° | 179.7° |
| O3 | C5 | C6 | C7 | 179.7° | 180.0° |
| O3 | C5 | C6 | C9 | 0.9° | 0.0° |
| C5 | C6 | C7 | C9 | 179.0° | 180.0° |
| C5 | C6 | C7 | C12 | 179.9° | 180.0° |
| C5 | C6 | C9 | C10 | 179.2° | 180.0° |
| C5 | C6 | C9 | H5 | 0.8° | 0.0° |
| O6 | N3 | C12 | C7 | 46.3° | 0.0° |
| O6 | N3 | O5 | C12 | 175.8° | 179.9° |
| O6 | N3 | C12 | C11 | 137.5° | 180.0° |
| C6 | C7 | C12 | N3 | 177.8° | 180.0° |
| C6 | C7 | C12 | C11 | 1.4° | 0.0° |
| C7 | C6 | C9 | C10 | 0.6° | 0.0° |
| C7 | C6 | C9 | H5 | 179.4° | 180.0° |
| C12 | C7 | C6 | C9 | 1.1° | 0.0° |
| C7 | C12 | N3 | O5 | 129.3° | 180.0° |
| C7 | C12 | N3 | C11 | 176.2° | 180.0° |
| C7 | C12 | C11 | C10 | 1.3° | 0.0° |
| C7 | C12 | C11 | H7 | 178.7° | 179.9° |
| C6 | C9 | C10 | H5 | 180.0° | 180.0° |
| C6 | C9 | C10 | C11 | 0.5° | 0.0° |
| C6 | C9 | C10 | H6 | 179.5° | 180.0° |
| O5 | N3 | C12 | C11 | 46.9° | 0.0° |
| N3 | C12 | C11 | C10 | 177.5° | 180.0° |
| N3 | C12 | C11 | H7 | 2.5° | 0.1° |
| C12 | C11 | C10 | C9 | 0.9° | 0.1° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.1° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H7 | 179.1° | 179.9° |
| C11 | C10 | C9 | H5 | 179.5° | 180.0° |
| H1 | C1 | C4 | H2 | 150.2° | 0.2° |
| H1 | C1 | C4 | H3 | 27.3° | 122.7° |
| H5 | C9 | C10 | H6 | 0.5° | 0.0° |
| H6 | C10 | C11 | H7 | 0.9° | 0.0° |
