24I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | O6 | sing | 1.34Å | 1.34Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | C7 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | sing | 1.34Å | 1.31Å | |
| C9 | O3 | doub | 1.21Å | 1.22Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C7 | P1 | sing | 1.82Å | 1.79Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| P1 | O1 | doub | 1.48Å | 1.57Å | |
| P1 | O2 | sing | 1.61Å | 1.62Å | |
| P1 | C6 | sing | 1.82Å | 1.80Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C6 | C8 | sing | 1.51Å | 1.46Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C8 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | HA | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | I | sing | 2.09Å | 2.14Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C14 | O6 | 117.0° | 120.0° |
| O5 | C14 | C13 | 118.3° | 120.0° |
| O6 | C14 | C13 | 124.7° | 120.0° |
| C14 | O6 | H6 | 109.5° | 120.0° |
| C14 | C13 | C12 | 114.5° | 109.5° |
| C14 | C13 | H131 | 106.7° | 109.5° |
| C14 | C13 | H132 | 107.9° | 109.5° |
| C12 | C13 | H131 | 106.7° | 109.4° |
| C12 | C13 | H132 | 107.8° | 109.5° |
| C13 | C12 | C10 | 112.0° | 109.5° |
| C13 | C12 | H121 | 108.1° | 109.4° |
| C13 | C12 | H122 | 108.6° | 109.5° |
| H131 | C13 | H132 | 113.4° | 109.4° |
| C10 | C12 | H121 | 108.1° | 109.5° |
| C10 | C12 | H122 | 108.7° | 109.5° |
| C12 | C10 | C9 | 107.4° | 109.5° |
| C12 | C10 | C7 | 110.3° | 109.4° |
| C12 | C10 | H10 | 111.7° | 109.4° |
| H121 | C12 | H122 | 111.4° | 109.5° |
| C9 | C10 | C7 | 113.3° | 109.5° |
| C9 | C10 | H10 | 108.7° | 109.5° |
| C10 | C9 | O4 | 116.5° | 120.0° |
| C10 | C9 | O3 | 122.7° | 120.0° |
| C7 | C10 | H10 | 105.6° | 109.5° |
| C10 | C7 | P1 | 114.4° | 109.5° |
| C10 | C7 | H7C1 | 106.7° | 109.5° |
| C10 | C7 | H7C2 | 107.8° | 109.5° |
| O4 | C9 | O3 | 120.8° | 120.0° |
| C9 | O4 | H4 | 109.5° | 120.0° |
| P1 | C7 | H7C1 | 106.7° | 109.4° |
| P1 | C7 | H7C2 | 107.9° | 109.4° |
| C7 | P1 | O1 | 106.3° | 109.5° |
| C7 | P1 | O2 | 111.0° | 109.5° |
| C7 | P1 | C6 | 103.6° | 109.4° |
| H7C1 | C7 | H7C2 | 113.5° | 109.5° |
| O1 | P1 | O2 | 112.7° | 109.5° |
| O1 | P1 | C6 | 113.1° | 109.5° |
| O2 | P1 | C6 | 109.7° | 109.5° |
| P1 | O2 | H20 | 109.5° | 106.8° |
| P1 | C6 | C8 | 117.3° | 109.4° |
| P1 | C6 | H6C1 | 105.1° | 109.5° |
| P1 | C6 | H6C2 | 107.0° | 109.5° |
| C8 | C6 | H6C1 | 105.1° | 109.5° |
| C8 | C6 | H6C2 | 106.9° | 109.4° |
| C6 | C8 | C5 | 120.9° | 119.9° |
| C6 | C8 | C4 | 117.5° | 120.0° |
| H6C1 | C6 | H6C2 | 115.8° | 109.5° |
| C5 | C8 | C4 | 121.6° | 120.0° |
| C8 | C5 | C3 | 117.4° | 120.0° |
| C8 | C5 | H5 | 121.3° | 120.0° |
| C8 | C4 | C2 | 122.3° | 120.0° |
| C8 | C4 | HA | 118.8° | 120.0° |
| C3 | C5 | H5 | 121.3° | 120.0° |
| C5 | C3 | C1 | 120.9° | 119.9° |
| C5 | C3 | H3 | 119.5° | 120.0° |
| C1 | C3 | H3 | 119.6° | 120.1° |
| C3 | C1 | C2 | 121.0° | 120.0° |
| C3 | C1 | I | 123.8° | 120.0° |
| C2 | C4 | HA | 118.9° | 120.0° |
| C4 | C2 | C1 | 116.8° | 120.0° |
| C4 | C2 | H2 | 121.6° | 120.0° |
| C1 | C2 | H2 | 121.6° | 120.0° |
| C2 | C1 | I | 115.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C14 | O6 | C13 | 177.7° | 180.0° |
| O5 | C14 | O6 | H6 | 0.0° | 0.0° |
| O5 | C14 | C13 | C12 | 156.7° | 0.0° |
| O5 | C14 | C13 | H131 | 38.9° | 120.0° |
| O5 | C14 | C13 | H132 | 83.3° | 120.0° |
| O6 | C14 | C13 | C12 | 20.9° | 180.0° |
| O6 | C14 | C13 | H131 | 138.7° | 60.0° |
| O6 | C14 | C13 | H132 | 99.1° | 60.0° |
| C13 | C14 | O6 | H6 | 177.7° | 180.0° |
| C14 | C13 | C12 | H131 | 117.8° | 120.0° |
| C14 | C13 | C12 | H132 | 120.0° | 120.0° |
| C14 | C13 | H131 | H132 | 118.6° | 120.0° |
| C14 | C13 | C12 | C10 | 179.3° | 180.0° |
| C14 | C13 | C12 | H121 | 60.3° | 60.0° |
| C14 | C13 | C12 | H122 | 60.7° | 60.0° |
| C12 | C13 | H131 | H132 | 118.6° | 120.0° |
| C13 | C12 | C10 | H121 | 118.9° | 119.9° |
| C13 | C12 | C10 | H122 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 119.3° | 120.0° |
| C13 | C12 | C10 | C9 | 62.5° | 65.0° |
| C13 | C12 | C10 | C7 | 61.4° | 175.0° |
| C13 | C12 | C10 | H10 | 178.5° | 55.1° |
| H131 | C13 | C12 | C10 | 62.9° | 60.0° |
| H131 | C13 | C12 | H121 | 178.1° | 180.0° |
| H131 | C13 | C12 | H122 | 57.1° | 60.1° |
| H132 | C13 | C12 | C10 | 59.2° | 59.9° |
| H132 | C13 | C12 | H121 | 59.7° | 60.0° |
| H132 | C13 | C12 | H122 | 179.3° | 180.0° |
| C10 | C12 | H121 | H122 | 119.3° | 120.0° |
| C12 | C10 | C9 | C7 | 122.0° | 120.0° |
| C12 | C10 | C9 | H10 | 121.0° | 120.0° |
| C12 | C10 | C7 | H10 | 120.8° | 119.9° |
| C12 | C10 | C9 | O4 | 83.0° | 180.0° |
| C12 | C10 | C9 | O3 | 94.5° | 0.0° |
| C12 | C10 | C7 | P1 | 171.5° | 165.0° |
| C12 | C10 | C7 | H7C1 | 53.7° | 75.0° |
| C12 | C10 | C7 | H7C2 | 68.5° | 45.0° |
| H121 | C12 | C10 | C9 | 56.4° | 55.0° |
| H121 | C12 | C10 | C7 | 179.7° | 65.1° |
| H121 | C12 | C10 | H10 | 62.6° | 175.0° |
| H122 | C12 | C10 | C9 | 177.5° | 175.0° |
| H122 | C12 | C10 | C7 | 58.6° | 55.0° |
| H122 | C12 | C10 | H10 | 58.5° | 65.0° |
| C9 | C10 | C7 | H10 | 118.8° | 120.1° |
| C10 | C9 | O4 | O3 | 177.6° | 180.0° |
| C10 | C9 | O4 | H4 | 177.6° | 180.0° |
| C9 | C10 | C7 | P1 | 68.1° | 75.0° |
| C9 | C10 | C7 | H7C1 | 174.1° | 45.0° |
| C9 | C10 | C7 | H7C2 | 51.9° | 165.0° |
| C7 | C10 | C9 | O4 | 154.9° | 60.0° |
| C7 | C10 | C9 | O3 | 27.5° | 120.0° |
| C10 | C7 | P1 | H7C1 | 117.8° | 120.0° |
| C10 | C7 | P1 | H7C2 | 120.0° | 120.0° |
| C10 | C7 | H7C1 | H7C2 | 118.6° | 120.1° |
| C10 | C7 | P1 | O1 | 116.7° | 55.0° |
| C10 | C7 | P1 | O2 | 6.2° | 65.0° |
| C10 | C7 | P1 | C6 | 123.8° | 175.0° |
| H10 | C10 | C9 | O4 | 38.0° | 60.0° |
| H10 | C10 | C9 | O3 | 144.5° | 120.0° |
| H10 | C10 | C7 | P1 | 50.7° | 45.1° |
| H10 | C10 | C7 | H7C1 | 67.1° | 165.0° |
| H10 | C10 | C7 | H7C2 | 170.7° | 74.9° |
| O3 | C9 | O4 | H4 | 0.0° | 0.0° |
| P1 | C7 | H7C1 | H7C2 | 118.6° | 119.9° |
| C7 | P1 | O1 | O2 | 121.7° | 120.0° |
| C7 | P1 | O1 | C6 | 113.0° | 120.0° |
| C7 | P1 | O2 | C6 | 113.9° | 120.0° |
| C7 | P1 | O2 | H20 | 39.7° | 60.0° |
| C7 | P1 | C6 | C8 | 179.9° | 175.0° |
| C7 | P1 | C6 | H6C1 | 63.8° | 65.0° |
| C7 | P1 | C6 | H6C2 | 59.9° | 55.0° |
| H7C1 | C7 | P1 | O1 | 1.1° | 175.0° |
| H7C1 | C7 | P1 | O2 | 123.9° | 55.0° |
| H7C1 | C7 | P1 | C6 | 118.4° | 65.0° |
| H7C2 | C7 | P1 | O1 | 123.3° | 65.0° |
| H7C2 | C7 | P1 | O2 | 113.8° | 175.0° |
| H7C2 | C7 | P1 | C6 | 3.8° | 55.0° |
| O1 | P1 | O2 | C6 | 127.0° | 120.0° |
| O1 | P1 | O2 | H20 | 158.8° | 180.0° |
| O1 | P1 | C6 | C8 | 65.5° | 55.0° |
| O1 | P1 | C6 | H6C1 | 50.9° | 175.0° |
| O1 | P1 | C6 | H6C2 | 174.6° | 64.9° |
| O2 | P1 | C6 | C8 | 61.4° | 65.1° |
| O2 | P1 | C6 | H6C1 | 177.7° | 55.0° |
| O2 | P1 | C6 | H6C2 | 58.6° | 175.0° |
| C6 | P1 | O2 | H20 | 74.2° | 60.0° |
| P1 | C6 | C8 | H6C1 | 116.3° | 120.0° |
| P1 | C6 | C8 | H6C2 | 120.0° | 119.9° |
| P1 | C6 | H6C1 | H6C2 | 117.8° | 120.0° |
| P1 | C6 | C8 | C5 | 98.0° | 90.0° |
| P1 | C6 | C8 | C4 | 84.0° | 90.3° |
| C8 | C6 | H6C1 | H6C2 | 117.8° | 120.0° |
| C6 | C8 | C5 | C4 | 178.0° | 179.7° |
| C6 | C8 | C5 | C3 | 180.0° | 180.0° |
| C6 | C8 | C5 | H5 | 0.0° | 0.0° |
| C6 | C8 | C4 | C2 | 179.3° | 179.8° |
| C6 | C8 | C4 | HA | 0.7° | 0.3° |
| H6C1 | C6 | C8 | C5 | 145.7° | 30.0° |
| H6C1 | C6 | C8 | C4 | 32.3° | 149.7° |
| H6C2 | C6 | C8 | C5 | 22.1° | 150.1° |
| H6C2 | C6 | C8 | C4 | 156.0° | 29.7° |
| C8 | C5 | C3 | H5 | 180.0° | 180.0° |
| C8 | C5 | C3 | C1 | 1.3° | 0.0° |
| C8 | C5 | C3 | H3 | 178.7° | 180.0° |
| C5 | C8 | C4 | C2 | 2.7° | 0.5° |
| C5 | C8 | C4 | HA | 177.3° | 180.0° |
| C4 | C8 | C5 | C3 | 2.0° | 0.3° |
| C4 | C8 | C5 | H5 | 178.0° | 179.7° |
| C8 | C4 | C2 | HA | 180.0° | 179.5° |
| C8 | C4 | C2 | C1 | 2.4° | 0.5° |
| C8 | C4 | C2 | H2 | 177.6° | 179.8° |
| C5 | C3 | C1 | H3 | 180.0° | 180.0° |
| C5 | C3 | C1 | C2 | 1.2° | 0.1° |
| C5 | C3 | C1 | I | 178.7° | 180.0° |
| H5 | C5 | C3 | C1 | 178.7° | 179.9° |
| H5 | C5 | C3 | H3 | 1.3° | 0.1° |
| C3 | C1 | C2 | C4 | 1.6° | 0.3° |
| C3 | C1 | C2 | I | 179.8° | 180.0° |
| C3 | C1 | C2 | H2 | 178.4° | 180.0° |
| H3 | C3 | C1 | C2 | 178.8° | 179.9° |
| H3 | C3 | C1 | I | 1.3° | 0.0° |
| C4 | C2 | C1 | H2 | 180.0° | 179.7° |
| C4 | C2 | C1 | I | 178.2° | 179.7° |
| HA | C4 | C2 | C1 | 177.6° | 180.0° |
| HA | C4 | C2 | H2 | 2.4° | 0.3° |
| H2 | C2 | C1 | I | 1.8° | 0.0° |
