MOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.53Å | 1.70Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| C2 | O61 | sing | 1.43Å | 1.45Å | |
| N2 | C21 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N8 | C3 | sing | 1.46Å | 1.44Å | |
| C3 | O4 | sing | 1.43Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | O4 | sing | 1.44Å | 1.42Å | |
| C6 | C5 | sing | 1.52Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C9 | C6 | doub | 1.33Å | 1.34Å | |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C8 | C7 | sing | 1.49Å | 1.48Å | |
| C7 | N8 | doub | 1.30Å | 1.28Å | |
| O81 | C8 | doub | 1.21Å | 1.28Å | |
| O82 | C8 | sing | 1.35Å | 1.30Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H9A | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | O21 | doub | 1.21Å | 1.26Å | |
| C29 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.45Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.45Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| C26 | O26 | sing | 1.36Å | 1.41Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| O30 | C29 | doub | 1.21Å | 1.28Å | |
| C29 | O31 | sing | 1.34Å | 1.29Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| O61 | C62 | sing | 1.43Å | 1.48Å | |
| C62 | H62 | sing | 1.09Å | 1.10Å | |
| C62 | H62A | sing | 1.09Å | 1.10Å | |
| C62 | H62B | sing | 1.09Å | 1.10Å | |
| O82 | HO82 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.8° | 120.0° |
| O1 | C1 | H1 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 108.5° | 109.5° |
| C1 | C2 | N2 | 105.9° | 109.5° |
| C1 | C2 | O61 | 110.5° | 109.4° |
| C3 | C2 | N2 | 111.6° | 109.5° |
| C3 | C2 | O61 | 109.4° | 109.5° |
| C2 | C3 | N8 | 106.1° | 109.0° |
| C2 | C3 | O4 | 107.9° | 109.0° |
| C2 | C3 | H3 | 113.3° | 109.0° |
| N2 | C2 | O61 | 110.8° | 109.4° |
| C2 | N2 | C21 | 124.6° | 120.0° |
| C2 | N2 | HN2 | 117.7° | 120.0° |
| C2 | O61 | C62 | 114.2° | 114.1° |
| C21 | N2 | HN2 | 117.7° | 120.0° |
| N2 | C21 | C22 | 118.7° | 120.0° |
| N2 | C21 | O21 | 120.5° | 120.0° |
| N8 | C3 | O4 | 111.6° | 111.8° |
| N8 | C3 | H3 | 109.8° | 108.9° |
| C3 | N8 | C7 | 123.4° | 123.0° |
| O4 | C3 | H3 | 108.1° | 109.0° |
| C3 | O4 | C5 | 115.1° | 113.6° |
| O4 | C5 | C6 | 108.8° | 106.6° |
| O4 | C5 | H5 | 109.7° | 110.0° |
| O4 | C5 | H5A | 109.7° | 110.0° |
| C6 | C5 | H5 | 109.7° | 110.0° |
| C6 | C5 | H5A | 109.7° | 110.1° |
| C5 | C6 | C9 | 118.9° | 121.6° |
| C5 | C6 | C7 | 118.5° | 116.7° |
| H5 | C5 | H5A | 109.3° | 110.0° |
| C9 | C6 | C7 | 122.3° | 121.7° |
| C6 | C9 | H9 | 120.0° | 120.1° |
| C6 | C9 | H9A | 120.0° | 120.0° |
| C6 | C7 | C8 | 122.6° | 120.3° |
| C6 | C7 | N8 | 119.5° | 119.4° |
| C8 | C7 | N8 | 117.8° | 120.4° |
| C7 | C8 | O81 | 119.0° | 120.0° |
| C7 | C8 | O82 | 120.0° | 120.0° |
| O81 | C8 | O82 | 121.0° | 120.0° |
| C8 | O82 | HO82 | 109.5° | 117.0° |
| H9 | C9 | H9A | 120.0° | 120.0° |
| C22 | C21 | O21 | 120.8° | 120.0° |
| C21 | C22 | C29 | 109.4° | 109.5° |
| C21 | C22 | C23 | 109.6° | 109.5° |
| C21 | C22 | H22 | 110.5° | 109.5° |
| C29 | C22 | C23 | 112.4° | 109.5° |
| C29 | C22 | H22 | 107.6° | 109.5° |
| C22 | C29 | O30 | 119.3° | 120.0° |
| C22 | C29 | O31 | 120.7° | 120.0° |
| C23 | C22 | H22 | 107.3° | 109.4° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | C28 | 120.0° | 119.9° |
| C24 | C23 | C28 | 119.6° | 120.1° |
| C23 | C24 | C25 | 119.5° | 120.1° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C23 | C28 | C27 | 120.9° | 120.1° |
| C23 | C28 | H28 | 119.5° | 120.0° |
| C25 | C24 | H24 | 120.3° | 119.9° |
| C24 | C25 | C26 | 119.6° | 119.9° |
| C24 | C25 | H25 | 120.2° | 120.1° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C25 | C26 | C27 | 120.1° | 119.9° |
| C25 | C26 | O26 | 120.2° | 120.0° |
| C27 | C26 | O26 | 119.7° | 120.1° |
| C26 | C27 | C28 | 120.2° | 119.9° |
| C26 | C27 | H27 | 119.9° | 120.1° |
| C26 | O26 | HO26 | 109.5° | 114.0° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C27 | C28 | H28 | 119.6° | 120.0° |
| O30 | C29 | O31 | 120.0° | 120.0° |
| C29 | O31 | HO31 | 109.5° | 117.0° |
| O61 | C62 | H62 | 109.5° | 109.4° |
| O61 | C62 | H62A | 109.5° | 109.5° |
| O61 | C62 | H62B | 109.4° | 109.4° |
| H62 | C62 | H62A | 109.5° | 109.5° |
| H62 | C62 | H62B | 109.5° | 109.5° |
| H62A | C62 | H62B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 180.0° | 179.8° |
| O1 | C1 | C2 | C3 | 88.2° | 119.7° |
| O1 | C1 | C2 | N2 | 31.8° | 0.3° |
| O1 | C1 | C2 | O61 | 151.9° | 120.2° |
| C1 | C2 | C3 | N2 | 116.4° | 120.0° |
| C1 | C2 | C3 | O61 | 120.6° | 120.0° |
| C1 | C2 | N2 | O61 | 119.9° | 120.0° |
| C1 | C2 | N2 | C21 | 177.0° | 60.0° |
| C1 | C2 | N2 | HN2 | 3.0° | 119.9° |
| C1 | C2 | C3 | N8 | 42.9° | 179.0° |
| C1 | C2 | C3 | O4 | 162.6° | 56.7° |
| C1 | C2 | C3 | H3 | 77.7° | 62.2° |
| C1 | C2 | O61 | C62 | 57.4° | 65.7° |
| H1 | C1 | C2 | C3 | 91.8° | 60.0° |
| H1 | C1 | C2 | N2 | 148.2° | 180.0° |
| H1 | C1 | C2 | O61 | 28.1° | 60.0° |
| C3 | C2 | N2 | O61 | 122.2° | 120.0° |
| C3 | C2 | N2 | C21 | 65.1° | 60.0° |
| C3 | C2 | N2 | HN2 | 114.9° | 120.1° |
| C2 | C3 | N8 | O4 | 117.3° | 120.6° |
| C2 | C3 | N8 | H3 | 122.9° | 118.8° |
| C2 | C3 | O4 | H3 | 122.9° | 118.9° |
| C2 | C3 | O4 | C5 | 164.6° | 174.4° |
| C2 | C3 | N8 | C7 | 135.6° | 142.0° |
| C3 | C2 | O61 | C62 | 176.8° | 174.3° |
| C2 | N2 | C21 | HN2 | 180.0° | 179.9° |
| N2 | C2 | C3 | N8 | 73.4° | 60.9° |
| N2 | C2 | C3 | O4 | 46.3° | 176.7° |
| N2 | C2 | C3 | H3 | 166.0° | 57.8° |
| C2 | N2 | C21 | C22 | 160.6° | 180.0° |
| C2 | N2 | C21 | O21 | 21.4° | 0.0° |
| N2 | C2 | O61 | C62 | 59.7° | 54.3° |
| O61 | C2 | N2 | C21 | 57.2° | 179.9° |
| O61 | C2 | N2 | HN2 | 122.8° | 0.0° |
| O61 | C2 | C3 | N8 | 163.6° | 59.1° |
| O61 | C2 | C3 | O4 | 76.8° | 63.3° |
| O61 | C2 | C3 | H3 | 42.9° | 177.8° |
| C2 | O61 | C62 | H62 | 180.0° | 64.2° |
| C2 | O61 | C62 | H62A | 60.0° | 175.8° |
| C2 | O61 | C62 | H62B | 60.0° | 55.7° |
| N2 | C21 | C22 | O21 | 178.0° | 180.0° |
| N2 | C21 | C22 | C29 | 116.7° | 60.0° |
| N2 | C21 | C22 | C23 | 119.6° | 180.0° |
| N2 | C21 | C22 | H22 | 1.5° | 60.0° |
| HN2 | N2 | C21 | C22 | 19.4° | 0.1° |
| HN2 | N2 | C21 | O21 | 158.6° | 179.9° |
| N8 | C3 | O4 | H3 | 120.8° | 120.5° |
| N8 | C3 | O4 | C5 | 48.4° | 53.8° |
| C3 | N8 | C7 | C6 | 1.4° | 0.6° |
| C3 | N8 | C7 | C8 | 180.0° | 179.4° |
| C3 | O4 | C5 | C6 | 55.3° | 61.0° |
| C3 | O4 | C5 | H5 | 64.7° | 58.2° |
| C3 | O4 | C5 | H5A | 175.3° | 179.5° |
| O4 | C3 | N8 | C7 | 18.3° | 21.4° |
| H3 | C3 | O4 | C5 | 72.4° | 66.7° |
| H3 | C3 | N8 | C7 | 101.6° | 99.2° |
| O4 | C5 | C6 | H5 | 120.0° | 119.3° |
| O4 | C5 | C6 | H5A | 120.0° | 119.4° |
| O4 | C5 | H5 | H5A | 120.3° | 121.4° |
| O4 | C5 | C6 | C9 | 151.1° | 141.7° |
| O4 | C5 | C6 | C7 | 34.0° | 38.3° |
| C6 | C5 | H5 | H5A | 120.3° | 121.5° |
| C5 | C6 | C9 | C7 | 174.7° | 180.0° |
| C5 | C6 | C7 | C8 | 171.7° | 170.0° |
| C5 | C6 | C7 | N8 | 6.8° | 10.0° |
| C5 | C6 | C9 | H9 | 174.7° | 6.2° |
| C5 | C6 | C9 | H9A | 5.3° | 173.7° |
| H5 | C5 | C6 | C9 | 88.9° | 99.1° |
| H5 | C5 | C6 | C7 | 86.0° | 81.0° |
| H5A | C5 | C6 | C9 | 31.1° | 22.3° |
| H5A | C5 | C6 | C7 | 154.0° | 157.7° |
| C9 | C6 | C7 | C8 | 3.0° | 10.0° |
| C9 | C6 | C7 | N8 | 178.5° | 170.0° |
| C6 | C9 | H9 | H9A | 180.0° | 179.9° |
| C6 | C7 | C8 | N8 | 178.5° | 180.0° |
| C6 | C7 | C8 | O81 | 141.7° | 3.9° |
| C6 | C7 | C8 | O82 | 39.9° | 176.1° |
| C7 | C6 | C9 | H9 | 0.0° | 173.8° |
| C7 | C6 | C9 | H9A | 180.0° | 6.2° |
| C7 | C8 | O81 | O82 | 178.3° | 179.9° |
| C7 | C8 | O82 | HO82 | 178.3° | 180.0° |
| N8 | C7 | C8 | O81 | 36.8° | 176.1° |
| N8 | C7 | C8 | O82 | 141.6° | 3.8° |
| O81 | C8 | O82 | HO82 | 0.0° | 0.0° |
| C21 | C22 | C29 | C23 | 122.0° | 120.0° |
| C21 | C22 | C29 | H22 | 120.1° | 120.0° |
| C21 | C22 | C23 | H22 | 120.1° | 119.9° |
| C21 | C22 | C23 | C24 | 171.5° | 120.0° |
| C21 | C22 | C23 | C28 | 8.6° | 60.3° |
| C21 | C22 | C29 | O30 | 100.0° | 0.0° |
| C21 | C22 | C29 | O31 | 77.5° | 180.0° |
| O21 | C21 | C22 | C29 | 65.3° | 120.0° |
| O21 | C21 | C22 | C23 | 58.4° | 0.0° |
| O21 | C21 | C22 | H22 | 176.5° | 120.0° |
| C29 | C22 | C23 | H22 | 118.1° | 120.0° |
| C29 | C22 | C23 | C24 | 49.7° | 120.0° |
| C29 | C22 | C23 | C28 | 130.4° | 59.7° |
| C22 | C29 | O30 | O31 | 177.5° | 180.0° |
| C22 | C29 | O31 | HO31 | 177.4° | 180.0° |
| C22 | C23 | C24 | C28 | 179.9° | 179.7° |
| C22 | C23 | C24 | C25 | 179.7° | 180.0° |
| C22 | C23 | C24 | H24 | 0.3° | 0.0° |
| C22 | C23 | C28 | C27 | 179.6° | 179.7° |
| C22 | C23 | C28 | H28 | 0.4° | 0.0° |
| C23 | C22 | C29 | O30 | 138.0° | 120.0° |
| C23 | C22 | C29 | O31 | 44.5° | 60.0° |
| H22 | C22 | C23 | C24 | 68.4° | 0.0° |
| H22 | C22 | C23 | C28 | 111.5° | 179.7° |
| H22 | C22 | C29 | O30 | 20.1° | 120.0° |
| H22 | C22 | C29 | O31 | 162.5° | 60.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H25 | 179.8° | 179.9° |
| C24 | C23 | C28 | C27 | 0.3° | 0.6° |
| C24 | C23 | C28 | H28 | 179.7° | 179.7° |
| C28 | C23 | C24 | C25 | 0.2° | 0.3° |
| C28 | C23 | C24 | H24 | 179.8° | 179.7° |
| C23 | C28 | C27 | C26 | 0.3° | 0.5° |
| C23 | C28 | C27 | H28 | 180.0° | 179.7° |
| C23 | C28 | C27 | H27 | 179.7° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | O26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.8° | 180.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.1° |
| C25 | C26 | C27 | O26 | 179.7° | 180.0° |
| C25 | C26 | O26 | HO26 | 180.0° | 90.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.2° |
| C25 | C26 | C27 | H27 | 179.7° | 180.0° |
| H25 | C25 | C26 | C27 | 179.8° | 180.0° |
| H25 | C25 | C26 | O26 | 0.1° | 0.1° |
| C27 | C26 | O26 | HO26 | 0.3° | 89.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | H28 | 179.7° | 179.7° |
| O26 | C26 | C27 | C28 | 179.9° | 179.7° |
| O26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| O30 | C29 | O31 | HO31 | 0.0° | 0.0° |
| O61 | C62 | H62 | H62A | 120.0° | 120.0° |
| O61 | C62 | H62 | H62B | 120.0° | 119.9° |
| O61 | C62 | H62A | H62B | 120.0° | 120.0° |
| H62 | C62 | H62A | H62B | 120.0° | 120.0° |
