JO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.25Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | O08 | sing | 1.36Å | 1.39Å | |
| C09 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.53Å | |
| C05 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| C07 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.63Å | |
| C04 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | O03 | sing | 1.35Å | 1.27Å | |
| C15 | C16 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 121.5° | 119.9° |
| C10 | C11 | C12 | 121.2° | 120.1° |
| C11 | C10 | H101 | 119.3° | 120.1° |
| C10 | C11 | H111 | 119.4° | 119.9° |
| C10 | C09 | O08 | 123.5° | 120.1° |
| C10 | C09 | C14 | 113.7° | 119.9° |
| C09 | C10 | H101 | 119.2° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.1° |
| C12 | C11 | H111 | 119.4° | 120.0° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C05 | C06 | C07 | 123.6° | 120.1° |
| C06 | C05 | C04 | 124.3° | 119.8° |
| C06 | C05 | H051 | 117.8° | 120.0° |
| C05 | C06 | H061 | 118.2° | 119.9° |
| C06 | C07 | O08 | 119.4° | 119.9° |
| C06 | C07 | C15 | 115.0° | 120.2° |
| C07 | C06 | H061 | 118.2° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C13 | C12 | H121 | 120.1° | 119.9° |
| O08 | C09 | C14 | 122.7° | 120.0° |
| C09 | O08 | C07 | 129.8° | 118.0° |
| C09 | C14 | C13 | 123.9° | 120.0° |
| C09 | C14 | H141 | 118.1° | 120.1° |
| O08 | C07 | C15 | 125.4° | 119.9° |
| C05 | C04 | C02 | 117.2° | 120.0° |
| C05 | C04 | C16 | 114.6° | 119.9° |
| C04 | C05 | H051 | 117.9° | 120.1° |
| C07 | C15 | C16 | 120.7° | 120.1° |
| C07 | C15 | H151 | 119.6° | 119.9° |
| O01 | C02 | C04 | 111.5° | 120.0° |
| O01 | C02 | O03 | 124.4° | 120.0° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C13 | C14 | H141 | 118.1° | 120.0° |
| C02 | C04 | C16 | 128.0° | 120.1° |
| C04 | C02 | O03 | 123.8° | 120.1° |
| C04 | C16 | C15 | 121.3° | 119.9° |
| C04 | C16 | H161 | 119.3° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.1° |
| C16 | C15 | H151 | 119.6° | 119.9° |
| C15 | C16 | H161 | 119.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C09 | O08 | 179.3° | 180.0° |
| C11 | C10 | C09 | C14 | 3.3° | 0.0° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C09 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C09 | O08 | C14 | 175.6° | 180.0° |
| C10 | C09 | O08 | C07 | 76.1° | 6.1° |
| C10 | C09 | C14 | C13 | 4.1° | 0.0° |
| C09 | C10 | C11 | H111 | 178.7° | 180.0° |
| C10 | C09 | C14 | H141 | 175.9° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H101 | 178.7° | 179.7° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.2° |
| C05 | C06 | C07 | O08 | 179.5° | 179.5° |
| C06 | C05 | C04 | H051 | 180.0° | 179.5° |
| C05 | C06 | C07 | C15 | 3.9° | 0.5° |
| C06 | C05 | C04 | C02 | 177.7° | 179.5° |
| C06 | C05 | C04 | C16 | 6.7° | 0.5° |
| C06 | C07 | O08 | C09 | 88.0° | 112.6° |
| C06 | C07 | O08 | C15 | 175.1° | 180.0° |
| C07 | C06 | C05 | C04 | 2.0° | 0.8° |
| C06 | C07 | C15 | C16 | 4.8° | 0.0° |
| C06 | C07 | C15 | H151 | 175.3° | 179.8° |
| C07 | C06 | C05 | H051 | 178.0° | 179.7° |
| C12 | C13 | C14 | C09 | 2.7° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 177.3° | 180.0° |
| C09 | O08 | C07 | C15 | 97.0° | 67.4° |
| O08 | C09 | C14 | C13 | 179.9° | 180.0° |
| O08 | C09 | C10 | H101 | 0.6° | 0.3° |
| O08 | C09 | C14 | H141 | 0.1° | 0.0° |
| C14 | C09 | O08 | C07 | 108.3° | 173.9° |
| C09 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C09 | C10 | H101 | 176.6° | 179.7° |
| C09 | C14 | C13 | H131 | 177.3° | 180.0° |
| O08 | C07 | C15 | C16 | 180.0° | 180.0° |
| O08 | C07 | C15 | H151 | 0.0° | 0.2° |
| O08 | C07 | C06 | H061 | 0.5° | 0.3° |
| C05 | C04 | C02 | O01 | 26.1° | 179.9° |
| C05 | C04 | C02 | C16 | 175.0° | 180.0° |
| C05 | C04 | C02 | O03 | 149.2° | 0.0° |
| C05 | C04 | C16 | C15 | 5.4° | 0.1° |
| C04 | C05 | C06 | H061 | 178.0° | 180.0° |
| C05 | C04 | C16 | H161 | 174.6° | 179.9° |
| C07 | C15 | C16 | C04 | 0.0° | 0.2° |
| C07 | C15 | C16 | H151 | 180.0° | 179.8° |
| C15 | C07 | C06 | H061 | 176.1° | 179.7° |
| C07 | C15 | C16 | H161 | 179.9° | 179.7° |
| O01 | C02 | C04 | O03 | 175.3° | 179.9° |
| O01 | C02 | C04 | C16 | 148.9° | 0.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.1° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C02 | C04 | C16 | C15 | 179.4° | 180.0° |
| C04 | C02 | O03 | H1 | 174.6° | 180.0° |
| C02 | C04 | C05 | H051 | 2.4° | 0.0° |
| C02 | C04 | C16 | H161 | 0.5° | 0.1° |
| C16 | C04 | C02 | O03 | 35.8° | 180.0° |
| C04 | C16 | C15 | H161 | 180.0° | 179.9° |
| C04 | C16 | C15 | H151 | 180.0° | 180.0° |
| C16 | C04 | C05 | H051 | 173.3° | 179.9° |
| H101 | C10 | C11 | H111 | 1.3° | 0.3° |
| H131 | C13 | C12 | H121 | 0.3° | 0.0° |
| H131 | C13 | C14 | H141 | 2.7° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H051 | C05 | C06 | H061 | 2.0° | 0.5° |
| H111 | C11 | C12 | H121 | 0.4° | 0.0° |
