A1D8F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C05 | sing | 1.48Å | 1.53Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | O03 | sing | 1.35Å | 1.39Å | |
| C04 | O03 | sing | 1.45Å | 1.41Å | |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | O22 | sing | 1.36Å | 1.40Å | |
| C08 | C09 | sing | 1.47Å | 1.53Å | |
| C08 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.32Å | |
| C10 | C11 | sing | 1.46Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C18 | doub | 1.33Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.31Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O21 | sing | 1.36Å | 1.40Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C02 | O01 | 119.2° | 120.0° |
| C05 | C02 | O03 | 122.4° | 120.0° |
| C02 | C05 | C06 | 120.3° | 120.0° |
| C02 | C05 | C20 | 120.5° | 120.0° |
| O01 | C02 | O03 | 118.5° | 120.0° |
| C02 | O03 | C04 | 109.8° | 117.0° |
| O03 | C04 | H042 | 109.5° | 109.5° |
| O03 | C04 | H043 | 109.4° | 109.5° |
| O03 | C04 | H041 | 109.5° | 109.5° |
| C06 | C05 | C20 | 119.2° | 120.1° |
| C05 | C06 | C07 | 120.5° | 120.1° |
| C05 | C06 | H061 | 119.8° | 119.9° |
| C05 | C20 | C19 | 120.5° | 120.1° |
| C05 | C20 | H201 | 119.8° | 119.9° |
| C06 | C07 | C08 | 120.6° | 119.9° |
| C06 | C07 | O22 | 117.2° | 120.0° |
| C07 | C06 | H061 | 119.8° | 120.0° |
| C08 | C07 | O22 | 122.1° | 120.0° |
| C07 | C08 | C09 | 122.5° | 120.1° |
| C07 | C08 | C19 | 118.9° | 119.9° |
| C07 | O22 | H221 | 109.5° | 113.9° |
| C09 | C08 | C19 | 118.5° | 120.1° |
| C08 | C09 | C10 | 122.8° | 120.0° |
| C08 | C09 | H091 | 118.6° | 120.0° |
| C08 | C19 | C20 | 120.3° | 119.9° |
| C08 | C19 | O21 | 120.0° | 120.0° |
| C09 | C10 | C11 | 118.0° | 120.0° |
| C10 | C09 | H091 | 118.6° | 120.0° |
| C09 | C10 | H101 | 121.0° | 120.0° |
| C10 | C11 | C12 | 109.5° | 120.0° |
| C10 | C11 | C18 | 113.9° | 120.0° |
| C11 | C10 | H101 | 121.0° | 120.0° |
| C12 | C11 | C18 | 115.0° | 120.0° |
| C11 | C12 | C13 | 109.3° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C18 | H182 | 120.0° | 120.0° |
| C11 | C18 | H181 | 120.0° | 120.0° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C13 | C12 | H122 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.5° | 109.4° |
| C12 | C13 | H131 | 108.8° | 109.4° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C13 | C14 | C15 | 118.9° | 120.0° |
| C14 | C13 | H131 | 108.8° | 109.5° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C13 | C14 | H142 | 120.6° | 120.0° |
| C14 | C15 | C16 | 118.8° | 120.0° |
| C14 | C15 | C17 | 122.0° | 120.0° |
| C15 | C14 | H142 | 120.5° | 120.0° |
| C16 | C15 | C17 | 118.5° | 120.0° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.4° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.5° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C20 | C19 | O21 | 119.7° | 120.1° |
| C19 | C20 | H201 | 119.8° | 120.0° |
| C19 | O21 | H211 | 109.5° | 114.0° |
| H042 | C04 | H043 | 109.4° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H043 | C04 | H041 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H162 | C16 | H161 | 109.4° | 109.4° |
| H162 | C16 | H163 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.4° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H182 | C18 | H181 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C02 | O01 | O03 | 178.7° | 179.8° |
| C05 | C02 | O03 | C04 | 165.9° | 180.0° |
| C02 | C05 | C06 | C20 | 178.8° | 179.8° |
| C02 | C05 | C06 | C07 | 179.1° | 180.0° |
| C02 | C05 | C20 | C19 | 179.5° | 179.7° |
| C02 | C05 | C06 | H061 | 0.9° | 0.1° |
| C02 | C05 | C20 | H201 | 0.5° | 0.1° |
| O01 | C02 | O03 | C04 | 12.7° | 0.3° |
| O01 | C02 | C05 | C06 | 153.4° | 0.0° |
| O01 | C02 | C05 | C20 | 25.4° | 179.7° |
| O03 | C02 | C05 | C06 | 25.2° | 179.7° |
| O03 | C02 | C05 | C20 | 156.0° | 0.5° |
| C02 | O03 | C04 | H042 | 180.0° | 179.9° |
| C02 | O03 | C04 | H043 | 60.0° | 60.0° |
| C02 | O03 | C04 | H041 | 60.0° | 60.0° |
| O03 | C04 | H042 | H043 | 120.0° | 120.0° |
| O03 | C04 | H042 | H041 | 120.0° | 119.9° |
| O03 | C04 | H043 | H041 | 120.0° | 120.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.8° | 0.0° |
| C05 | C06 | C07 | O22 | 179.1° | 180.0° |
| C06 | C05 | C20 | C19 | 0.6° | 0.5° |
| C06 | C05 | C20 | H201 | 179.3° | 179.7° |
| C20 | C05 | C06 | C07 | 0.2° | 0.2° |
| C05 | C20 | C19 | C08 | 1.7° | 0.5° |
| C05 | C20 | C19 | H201 | 180.0° | 179.8° |
| C05 | C20 | C19 | O21 | 179.8° | 179.8° |
| C20 | C05 | C06 | H061 | 179.8° | 179.8° |
| C06 | C07 | C08 | O22 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 178.4° | 179.9° |
| C06 | C07 | C08 | C19 | 1.9° | 0.0° |
| C06 | C07 | O22 | H221 | 180.0° | 90.0° |
| C07 | C08 | C09 | C19 | 176.5° | 180.0° |
| C07 | C08 | C09 | C10 | 8.5° | 130.0° |
| C07 | C08 | C19 | C20 | 2.3° | 0.3° |
| C07 | C08 | C19 | O21 | 179.2° | 180.0° |
| C08 | C07 | C06 | H061 | 179.2° | 179.9° |
| C07 | C08 | C09 | H091 | 171.5° | 50.0° |
| C08 | C07 | O22 | H221 | 0.1° | 90.0° |
| O22 | C07 | C08 | C09 | 1.6° | 0.1° |
| O22 | C07 | C08 | C19 | 178.1° | 180.0° |
| O22 | C07 | C06 | H061 | 0.9° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 176.7° | 180.0° |
| C09 | C08 | C19 | C20 | 178.9° | 179.7° |
| C09 | C08 | C19 | O21 | 2.6° | 0.0° |
| C08 | C09 | C10 | H101 | 3.3° | 0.0° |
| C19 | C08 | C09 | C10 | 175.0° | 49.9° |
| C08 | C19 | C20 | O21 | 178.5° | 179.7° |
| C19 | C08 | C09 | H091 | 5.0° | 130.0° |
| C08 | C19 | C20 | H201 | 178.3° | 179.7° |
| C08 | C19 | O21 | H211 | 180.0° | 90.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 154.6° | 0.1° |
| C09 | C10 | C11 | C18 | 75.0° | 180.0° |
| C10 | C11 | C12 | C18 | 129.8° | 179.9° |
| C10 | C11 | C12 | C13 | 123.2° | 85.0° |
| C11 | C10 | C09 | H091 | 3.3° | 0.0° |
| C10 | C11 | C12 | H122 | 116.8° | 35.1° |
| C10 | C11 | C12 | H121 | 3.3° | 155.0° |
| C10 | C11 | C18 | H182 | 127.6° | 180.0° |
| C10 | C11 | C18 | H181 | 52.4° | 0.1° |
| C11 | C12 | C13 | H122 | 120.0° | 120.1° |
| C11 | C12 | C13 | H121 | 119.9° | 120.0° |
| C11 | C12 | C13 | C14 | 173.4° | 180.0° |
| C12 | C11 | C10 | H101 | 25.4° | 180.0° |
| C11 | C12 | H122 | H121 | 120.1° | 120.0° |
| C11 | C12 | C13 | H131 | 53.0° | 59.9° |
| C11 | C12 | C13 | H132 | 66.2° | 60.0° |
| C12 | C11 | C18 | H182 | 0.0° | 0.1° |
| C12 | C11 | C18 | H181 | 180.0° | 180.0° |
| C18 | C11 | C12 | C13 | 107.0° | 94.9° |
| C18 | C11 | C10 | H101 | 105.0° | 0.1° |
| C18 | C11 | C12 | H122 | 13.0° | 145.0° |
| C18 | C11 | C12 | H121 | 133.0° | 25.0° |
| C11 | C18 | H182 | H181 | 180.0° | 179.9° |
| C12 | C13 | C14 | H131 | 120.4° | 120.0° |
| C12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C12 | C13 | C14 | C15 | 150.9° | 125.0° |
| C13 | C12 | H122 | H121 | 120.1° | 119.9° |
| C12 | C13 | H131 | H132 | 118.8° | 119.9° |
| C12 | C13 | C14 | H142 | 29.2° | 55.0° |
| C13 | C14 | C15 | H142 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 176.8° | 0.0° |
| C13 | C14 | C15 | C17 | 13.5° | 180.0° |
| C14 | C13 | C12 | H122 | 66.6° | 59.9° |
| C14 | C13 | C12 | H121 | 53.5° | 60.0° |
| C14 | C13 | H131 | H132 | 118.8° | 120.0° |
| C14 | C15 | C16 | C17 | 170.1° | 179.9° |
| C15 | C14 | C13 | H131 | 88.7° | 5.0° |
| C15 | C14 | C13 | H132 | 30.5° | 115.0° |
| C14 | C15 | C16 | H162 | 180.0° | 60.0° |
| C14 | C15 | C16 | H161 | 60.0° | 180.0° |
| C14 | C15 | C16 | H163 | 60.0° | 60.1° |
| C14 | C15 | C17 | H172 | 180.0° | 90.0° |
| C14 | C15 | C17 | H173 | 60.0° | 150.0° |
| C14 | C15 | C17 | H171 | 60.0° | 30.0° |
| C16 | C15 | C14 | H142 | 3.2° | 179.9° |
| C15 | C16 | H162 | H161 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.1° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C16 | C15 | C17 | H172 | 10.3° | 90.0° |
| C16 | C15 | C17 | H173 | 130.3° | 29.9° |
| C16 | C15 | C17 | H171 | 109.7° | 150.0° |
| C17 | C15 | C14 | H142 | 166.5° | 0.0° |
| C17 | C15 | C16 | H162 | 10.0° | 119.9° |
| C17 | C15 | C16 | H161 | 110.0° | 0.0° |
| C17 | C15 | C16 | H163 | 129.9° | 120.0° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| C15 | C17 | H172 | H171 | 120.0° | 120.0° |
| C15 | C17 | H173 | H171 | 120.0° | 120.1° |
| C20 | C19 | O21 | H211 | 1.5° | 89.7° |
| O21 | C19 | C20 | H201 | 0.2° | 0.0° |
| H042 | C04 | H043 | H041 | 120.0° | 120.0° |
| H091 | C09 | C10 | H101 | 176.8° | 180.0° |
| H122 | C12 | C13 | H131 | 173.0° | 180.0° |
| H122 | C12 | C13 | H132 | 53.8° | 60.1° |
| H121 | C12 | C13 | H131 | 66.9° | 60.1° |
| H121 | C12 | C13 | H132 | 173.9° | 180.0° |
| H131 | C13 | C14 | H142 | 91.2° | 175.0° |
| H132 | C13 | C14 | H142 | 149.5° | 65.0° |
| H162 | C16 | H161 | H163 | 120.0° | 120.0° |
| H172 | C17 | H173 | H171 | 120.0° | 119.9° |
