A1BVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | O05 | sing | 1.45Å | 1.40Å | |
| O05 | C06 | sing | 1.35Å | 1.41Å | |
| C06 | O07 | doub | 1.21Å | 1.19Å | |
| C06 | C08 | sing | 1.48Å | 1.53Å | |
| O15 | C14 | doub | 1.22Å | 1.19Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.54Å | |
| C14 | C16 | sing | 1.48Å | 1.53Å | |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.36Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.4° | 109.4° |
| O01 | C02 | H022 | 109.5° | 109.5° |
| O01 | C02 | H021 | 109.5° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 114.6° | 109.4° |
| C03 | C02 | H022 | 109.5° | 109.5° |
| C03 | C02 | H021 | 109.5° | 109.5° |
| C02 | C03 | H031 | 108.2° | 109.5° |
| C02 | C03 | H032 | 108.2° | 109.5° |
| C03 | C04 | O05 | 111.6° | 109.4° |
| C04 | C03 | H031 | 108.2° | 109.4° |
| C04 | C03 | H032 | 108.2° | 109.5° |
| C03 | C04 | H042 | 108.9° | 109.5° |
| C03 | C04 | H041 | 108.9° | 109.5° |
| C04 | O05 | C06 | 113.7° | 117.0° |
| O05 | C04 | H042 | 108.9° | 109.4° |
| O05 | C04 | H041 | 108.9° | 109.4° |
| O05 | C06 | O07 | 118.9° | 120.0° |
| O05 | C06 | C08 | 123.5° | 120.0° |
| O07 | C06 | C08 | 117.6° | 120.0° |
| C06 | C08 | C09 | 120.2° | 120.2° |
| C06 | C08 | C13 | 119.5° | 120.2° |
| O15 | C14 | C13 | 119.3° | 120.0° |
| O15 | C14 | C16 | 119.9° | 119.9° |
| C09 | C08 | C13 | 120.3° | 119.6° |
| C08 | C09 | C10 | 119.7° | 120.0° |
| C08 | C09 | H091 | 120.2° | 120.0° |
| C08 | C13 | C14 | 119.6° | 120.2° |
| C08 | C13 | C12 | 119.6° | 119.6° |
| C13 | C14 | C16 | 120.8° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.2° |
| C14 | C16 | C17 | 119.7° | 120.2° |
| C14 | C16 | C22 | 119.9° | 120.0° |
| C09 | C10 | C11 | 120.8° | 120.4° |
| C09 | C10 | H101 | 119.6° | 119.8° |
| C10 | C09 | H091 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.4° |
| C11 | C10 | H101 | 119.6° | 119.8° |
| C10 | C11 | H111 | 120.1° | 119.8° |
| C17 | C16 | C22 | 120.3° | 119.8° |
| C16 | C17 | C18 | 119.6° | 119.9° |
| C16 | C17 | H171 | 120.2° | 120.1° |
| C16 | C22 | C21 | 120.7° | 119.8° |
| C16 | C22 | H221 | 119.7° | 120.1° |
| C17 | C18 | C19 | 119.5° | 120.1° |
| C18 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | H181 | 120.3° | 120.0° |
| C12 | C11 | H111 | 120.1° | 119.8° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C22 | C21 | C19 | 118.2° | 120.2° |
| C22 | C21 | H211 | 120.9° | 119.9° |
| C21 | C22 | H221 | 119.7° | 120.1° |
| C18 | C19 | C21 | 121.7° | 120.2° |
| C18 | C19 | F20 | 119.5° | 119.9° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C21 | C19 | F20 | 118.8° | 119.9° |
| C19 | C21 | H211 | 120.9° | 119.9° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H022 | 120.0° | 120.0° |
| O01 | C02 | C03 | H021 | 120.0° | 120.0° |
| O01 | C02 | C03 | C04 | 145.5° | 180.0° |
| O01 | C02 | H022 | H021 | 120.0° | 120.0° |
| O01 | C02 | C03 | H031 | 93.7° | 60.0° |
| O01 | C02 | C03 | H032 | 24.8° | 60.0° |
| C02 | C03 | C04 | H031 | 120.8° | 120.0° |
| C02 | C03 | C04 | H032 | 120.7° | 120.0° |
| C02 | C03 | C04 | O05 | 95.9° | 180.0° |
| C03 | C02 | H022 | H021 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 117.7° | 120.1° |
| C02 | C03 | C04 | H042 | 143.8° | 60.1° |
| C02 | C03 | C04 | H041 | 24.4° | 60.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C04 | O05 | H042 | 120.3° | 120.0° |
| C03 | C04 | O05 | H041 | 120.3° | 120.0° |
| C03 | C04 | O05 | C06 | 158.9° | 180.0° |
| C04 | C03 | C02 | H022 | 25.6° | 60.0° |
| C04 | C03 | C02 | H021 | 94.5° | 60.0° |
| C04 | C03 | H031 | H032 | 117.7° | 120.0° |
| C03 | C04 | H042 | H041 | 119.0° | 120.1° |
| C04 | O05 | C06 | O07 | 107.9° | 0.0° |
| C04 | O05 | C06 | C08 | 73.2° | 180.0° |
| O05 | C04 | C03 | H031 | 24.9° | 60.0° |
| O05 | C04 | C03 | H032 | 143.4° | 60.0° |
| O05 | C04 | H042 | H041 | 119.0° | 120.0° |
| O05 | C06 | O07 | C08 | 179.0° | 180.0° |
| O05 | C06 | C08 | C09 | 120.7° | 5.3° |
| O05 | C06 | C08 | C13 | 60.8° | 174.2° |
| C06 | O05 | C04 | H042 | 80.8° | 60.0° |
| C06 | O05 | C04 | H041 | 38.6° | 60.1° |
| O07 | C06 | C08 | C09 | 60.3° | 174.7° |
| O07 | C06 | C08 | C13 | 118.2° | 5.8° |
| C06 | C08 | C09 | C13 | 178.5° | 179.5° |
| C06 | C08 | C13 | C14 | 1.3° | 0.3° |
| C06 | C08 | C09 | C10 | 179.1° | 180.0° |
| C06 | C08 | C13 | C12 | 179.7° | 179.7° |
| C06 | C08 | C09 | H091 | 0.9° | 0.1° |
| O15 | C14 | C13 | C08 | 80.3° | 103.3° |
| O15 | C14 | C13 | C16 | 178.3° | 180.0° |
| O15 | C14 | C13 | C12 | 98.8° | 76.2° |
| O15 | C14 | C16 | C17 | 27.3° | 6.4° |
| O15 | C14 | C16 | C22 | 152.6° | 173.6° |
| C09 | C08 | C13 | C14 | 179.8° | 179.8° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C13 | C12 | 1.2° | 0.7° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 179.8° |
| C08 | C13 | C14 | C12 | 179.0° | 179.5° |
| C08 | C13 | C14 | C16 | 101.5° | 76.6° |
| C13 | C08 | C09 | C10 | 0.6° | 0.5° |
| C08 | C13 | C12 | C11 | 1.0° | 0.5° |
| C13 | C08 | C09 | H091 | 179.4° | 179.5° |
| C08 | C13 | C12 | H121 | 179.0° | 180.0° |
| C13 | C14 | C16 | C17 | 150.9° | 173.6° |
| C13 | C14 | C16 | C22 | 29.1° | 6.4° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 0.0° | 0.5° |
| C16 | C14 | C13 | C12 | 79.5° | 103.9° |
| C14 | C16 | C17 | C22 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 179.1° | 180.0° |
| C14 | C16 | C22 | C21 | 179.0° | 179.5° |
| C14 | C16 | C17 | H171 | 0.9° | 0.3° |
| C14 | C16 | C22 | H221 | 1.0° | 0.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.3° | 0.2° |
| C09 | C10 | C11 | H111 | 179.7° | 179.7° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.5° |
| C13 | C12 | C11 | H111 | 179.7° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 179.8° | 179.9° |
| C10 | C11 | C12 | H121 | 179.7° | 179.5° |
| C16 | C17 | C18 | H171 | 180.0° | 179.8° |
| C17 | C16 | C22 | C21 | 1.1° | 0.5° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C17 | C16 | C22 | H221 | 178.9° | 179.8° |
| C16 | C17 | C18 | H181 | 179.7° | 179.8° |
| C22 | C16 | C17 | C18 | 0.9° | 0.0° |
| C16 | C22 | C21 | H221 | 180.0° | 179.3° |
| C16 | C22 | C21 | C19 | 0.6° | 0.8° |
| C22 | C16 | C17 | H171 | 179.1° | 179.7° |
| C16 | C22 | C21 | H211 | 179.4° | 179.8° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.1° | 0.0° |
| C17 | C18 | C19 | F20 | 179.8° | 179.5° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| C22 | C21 | C19 | C18 | 0.0° | 0.5° |
| C22 | C21 | C19 | H211 | 180.0° | 179.5° |
| C22 | C21 | C19 | F20 | 179.7° | 180.0° |
| C18 | C19 | C21 | F20 | 179.7° | 179.5° |
| C19 | C18 | C17 | H171 | 179.7° | 180.0° |
| C18 | C19 | C21 | H211 | 179.9° | 180.0° |
| C19 | C21 | C22 | H221 | 179.4° | 180.0° |
| C21 | C19 | C18 | H181 | 179.9° | 180.0° |
| F20 | C19 | C21 | H211 | 0.4° | 0.5° |
| F20 | C19 | C18 | H181 | 0.2° | 0.5° |
| H101 | C10 | C09 | H091 | 0.2° | 0.3° |
| H101 | C10 | C11 | H111 | 0.3° | 0.0° |
| H171 | C17 | C18 | H181 | 0.4° | 0.0° |
| H211 | C21 | C22 | H221 | 0.7° | 0.5° |
| H022 | C02 | C03 | H031 | 146.3° | 59.9° |
| H022 | C02 | C03 | H032 | 95.2° | 180.0° |
| H022 | C02 | O01 | H011 | 60.0° | 60.1° |
| H021 | C02 | C03 | H031 | 26.3° | 180.0° |
| H021 | C02 | C03 | H032 | 144.8° | 60.0° |
| H021 | C02 | O01 | H011 | 60.0° | 60.0° |
| H031 | C03 | C04 | H042 | 95.4° | 180.0° |
| H031 | C03 | C04 | H041 | 145.2° | 60.0° |
| H032 | C03 | C04 | H042 | 23.0° | 60.0° |
| H032 | C03 | C04 | H041 | 96.3° | 179.9° |
| H111 | C11 | C12 | H121 | 0.3° | 0.5° |
