A1BU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.52Å | |
| O18 | C17 | doub | 1.22Å | 1.16Å | |
| C11 | C09 | sing | 1.48Å | 1.49Å | |
| C17 | C19 | sing | 1.48Å | 1.52Å | |
| C09 | O08 | sing | 1.35Å | 1.38Å | |
| C09 | O10 | doub | 1.21Å | 1.17Å | |
| O08 | C07 | sing | 1.45Å | 1.41Å | |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C26 | C06 | sing | 1.54Å | 1.66Å | |
| C26 | C03 | sing | 1.55Å | 1.35Å | |
| C06 | O05 | sing | 1.43Å | 1.35Å | |
| C21 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.55Å | 1.58Å | |
| C22 | F23 | sing | 1.35Å | 1.37Å | |
| O05 | C04 | sing | 1.44Å | 1.54Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | 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) |
| C13 | C14 | C15 | 120.3° | 120.4° |
| C14 | C13 | C12 | 121.7° | 120.4° |
| C14 | C13 | H131 | 119.1° | 119.8° |
| C13 | C14 | H141 | 119.8° | 119.8° |
| C14 | C15 | C16 | 118.9° | 120.0° |
| C14 | C15 | H151 | 120.5° | 120.1° |
| C15 | C14 | H141 | 119.8° | 119.8° |
| C13 | C12 | C11 | 116.9° | 120.0° |
| C12 | C13 | H131 | 119.1° | 119.8° |
| C13 | C12 | H121 | 121.5° | 120.0° |
| C15 | C16 | C11 | 118.9° | 119.6° |
| C15 | C16 | C17 | 120.8° | 120.2° |
| C16 | C15 | H151 | 120.5° | 120.0° |
| C12 | C11 | C16 | 123.1° | 119.5° |
| C12 | C11 | C09 | 121.3° | 120.2° |
| C11 | C12 | H121 | 121.6° | 120.0° |
| C11 | C16 | C17 | 120.3° | 120.2° |
| C16 | C11 | C09 | 115.3° | 120.2° |
| C16 | C17 | O18 | 121.2° | 120.0° |
| C16 | C17 | C19 | 120.5° | 120.0° |
| O18 | C17 | C19 | 118.2° | 120.0° |
| C11 | C09 | O08 | 130.5° | 120.0° |
| C11 | C09 | O10 | 111.0° | 120.0° |
| C17 | C19 | C20 | 118.3° | 120.1° |
| C17 | C19 | C25 | 121.4° | 120.1° |
| O08 | C09 | O10 | 118.4° | 120.0° |
| C09 | O08 | C07 | 106.1° | 117.0° |
| O08 | C07 | C06 | 115.3° | 109.4° |
| O08 | C07 | H071 | 108.0° | 109.4° |
| O08 | C07 | H072 | 108.0° | 109.4° |
| C20 | C19 | C25 | 120.3° | 119.8° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C19 | C20 | H201 | 119.9° | 120.1° |
| C19 | C25 | C24 | 119.9° | 119.8° |
| C19 | C25 | H251 | 120.0° | 120.1° |
| C20 | C21 | C22 | 119.5° | 120.1° |
| C21 | C20 | H201 | 119.9° | 120.1° |
| C20 | C21 | H211 | 120.3° | 120.0° |
| C25 | C24 | C22 | 118.9° | 120.1° |
| C25 | C24 | H241 | 120.5° | 120.0° |
| C24 | C25 | H251 | 120.1° | 120.1° |
| C07 | C06 | C26 | 113.5° | 109.8° |
| C07 | C06 | O05 | 115.8° | 109.8° |
| C07 | C06 | H061 | 108.2° | 109.9° |
| C06 | C07 | H071 | 108.0° | 109.5° |
| C06 | C07 | H072 | 108.0° | 109.5° |
| C06 | C26 | C03 | 106.3° | 102.3° |
| C26 | C06 | O05 | 101.4° | 107.6° |
| C06 | C26 | H261 | 110.3° | 110.9° |
| C06 | C26 | H262 | 110.3° | 110.8° |
| C26 | C06 | H061 | 106.8° | 109.8° |
| C26 | C03 | C02 | 110.4° | 111.2° |
| C26 | C03 | C04 | 102.4° | 101.0° |
| C03 | C26 | H261 | 110.2° | 110.9° |
| C03 | C26 | H262 | 110.3° | 110.8° |
| C26 | C03 | H031 | 111.0° | 111.1° |
| C06 | O05 | C04 | 102.2° | 110.0° |
| O05 | C06 | H061 | 110.8° | 109.9° |
| C21 | C22 | C24 | 121.2° | 120.3° |
| C21 | C22 | F23 | 118.2° | 119.9° |
| C22 | C21 | H211 | 120.3° | 119.9° |
| C24 | C22 | F23 | 120.6° | 119.9° |
| C22 | C24 | H241 | 120.5° | 119.9° |
| O01 | C02 | C03 | 114.6° | 109.5° |
| O01 | C02 | H021 | 108.2° | 109.5° |
| O01 | C02 | H022 | 108.2° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 116.7° | 111.1° |
| C03 | C02 | H021 | 108.2° | 109.5° |
| C03 | C02 | H022 | 108.2° | 109.5° |
| C02 | C03 | H031 | 108.4° | 111.0° |
| C03 | C04 | O05 | 107.5° | 105.1° |
| C04 | C03 | H031 | 107.8° | 111.2° |
| C03 | C04 | H041 | 110.0° | 110.3° |
| C03 | C04 | H042 | 110.0° | 110.3° |
| O05 | C04 | H041 | 109.9° | 110.3° |
| O05 | C04 | H042 | 109.9° | 110.4° |
| H261 | C26 | H262 | 109.5° | 110.9° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 110.2° |
| H071 | C07 | H072 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C11 | 3.8° | 0.3° |
| C13 | C14 | C15 | H151 | 179.9° | 179.7° |
| C14 | C13 | C12 | H121 | 176.2° | 179.9° |
| C15 | C14 | C13 | C12 | 1.3° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 1.6° | 0.2° |
| C14 | C15 | C16 | C17 | 176.8° | 179.7° |
| C15 | C14 | C13 | H131 | 178.7° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 5.5° | 0.5° |
| C13 | C12 | C11 | C09 | 177.8° | 180.0° |
| C12 | C13 | C14 | H141 | 178.8° | 179.9° |
| C15 | C16 | C11 | C12 | 4.4° | 0.5° |
| C15 | C16 | C11 | C17 | 178.4° | 180.0° |
| C15 | C16 | C17 | O18 | 64.9° | 76.5° |
| C15 | C16 | C11 | C09 | 177.2° | 180.0° |
| C15 | C16 | C17 | C19 | 112.6° | 103.6° |
| C16 | C15 | C14 | H141 | 180.0° | 179.9° |
| C12 | C11 | C16 | C09 | 172.8° | 179.5° |
| C12 | C11 | C16 | C17 | 174.0° | 179.5° |
| C12 | C11 | C09 | O08 | 83.1° | 5.7° |
| C12 | C11 | C09 | O10 | 93.0° | 174.3° |
| C11 | C12 | C13 | H131 | 176.2° | 180.0° |
| C11 | C16 | C17 | O18 | 116.7° | 103.6° |
| C11 | C16 | C17 | C19 | 65.7° | 76.4° |
| C16 | C11 | C09 | O08 | 104.0° | 173.8° |
| C16 | C11 | C09 | O10 | 79.9° | 6.2° |
| C11 | C16 | C15 | H151 | 178.4° | 179.9° |
| C16 | C11 | C12 | H121 | 174.5° | 179.6° |
| C16 | C17 | O18 | C19 | 177.6° | 179.9° |
| C17 | C16 | C11 | C09 | 1.2° | 0.0° |
| C16 | C17 | C19 | C20 | 160.6° | 175.3° |
| C16 | C17 | C19 | C25 | 18.9° | 4.2° |
| C17 | C16 | C15 | H151 | 3.2° | 0.0° |
| O18 | C17 | C19 | C20 | 21.7° | 4.7° |
| O18 | C17 | C19 | C25 | 158.8° | 175.8° |
| C11 | C09 | O08 | O10 | 175.8° | 179.9° |
| C11 | C09 | O08 | C07 | 168.0° | 180.0° |
| C09 | C11 | C12 | H121 | 2.2° | 0.1° |
| C17 | C19 | C20 | C25 | 179.5° | 179.5° |
| C17 | C19 | C20 | C21 | 179.4° | 180.0° |
| C17 | C19 | C25 | C24 | 179.2° | 180.0° |
| C17 | C19 | C20 | H201 | 0.7° | 0.3° |
| C17 | C19 | C25 | H251 | 0.8° | 0.1° |
| C09 | O08 | C07 | C06 | 70.8° | 179.9° |
| C09 | O08 | C07 | H071 | 168.3° | 60.0° |
| C09 | O08 | C07 | H072 | 50.0° | 59.9° |
| O10 | C09 | O08 | C07 | 16.2° | 0.0° |
| O08 | C07 | C06 | H071 | 120.9° | 120.0° |
| O08 | C07 | C06 | H072 | 120.9° | 120.0° |
| O08 | C07 | C06 | C26 | 5.0° | 175.0° |
| O08 | C07 | C06 | O05 | 111.6° | 66.9° |
| O08 | C07 | C06 | H061 | 123.3° | 54.1° |
| O08 | C07 | H071 | H072 | 117.3° | 119.9° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C25 | C24 | 0.3° | 0.5° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | C21 | H211 | 179.8° | 179.8° |
| C20 | C19 | C25 | H251 | 179.7° | 179.4° |
| C25 | C19 | C20 | C21 | 0.2° | 0.5° |
| C19 | C25 | C24 | H251 | 180.0° | 179.9° |
| C19 | C25 | C24 | C22 | 0.5° | 0.2° |
| C25 | C19 | C20 | H201 | 179.8° | 179.8° |
| C19 | C25 | C24 | H241 | 179.5° | 179.8° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C24 | 0.5° | 0.0° |
| C20 | C21 | C22 | F23 | 179.9° | 179.9° |
| C25 | C24 | C22 | C21 | 0.6° | 0.0° |
| C25 | C24 | C22 | H241 | 180.0° | 180.0° |
| C25 | C24 | C22 | F23 | 179.8° | 180.0° |
| C07 | C06 | C26 | O05 | 124.8° | 119.5° |
| C07 | C06 | C26 | H061 | 119.1° | 120.9° |
| C07 | C06 | C26 | C03 | 170.4° | 140.9° |
| C07 | C06 | O05 | H061 | 123.7° | 121.0° |
| C07 | C06 | O05 | C04 | 164.3° | 117.8° |
| C07 | C06 | C26 | H261 | 50.9° | 100.9° |
| C07 | C06 | C26 | H262 | 70.1° | 22.7° |
| C06 | C07 | H071 | H072 | 117.3° | 120.1° |
| C06 | C26 | C03 | H261 | 119.5° | 118.2° |
| C06 | C26 | C03 | H262 | 119.5° | 118.2° |
| C26 | C06 | O05 | H061 | 113.0° | 119.5° |
| C06 | C26 | C03 | C02 | 149.3° | 152.0° |
| C06 | C26 | C03 | C04 | 24.4° | 34.1° |
| C26 | C06 | O05 | C04 | 41.0° | 1.7° |
| C06 | C26 | H261 | H262 | 121.5° | 123.6° |
| C06 | C26 | C03 | H031 | 90.5° | 83.9° |
| C26 | C06 | C07 | H071 | 115.8° | 55.0° |
| C26 | C06 | C07 | H072 | 125.9° | 65.0° |
| C03 | C26 | C06 | O05 | 45.5° | 21.3° |
| C26 | C03 | C02 | O01 | 91.8° | 175.0° |
| C26 | C03 | C02 | C04 | 116.3° | 111.6° |
| C26 | C03 | C02 | H031 | 121.8° | 124.2° |
| C26 | C03 | C04 | H031 | 117.2° | 117.9° |
| C26 | C03 | C04 | O05 | 0.5° | 36.4° |
| C03 | C26 | H261 | H262 | 121.5° | 123.6° |
| C26 | C03 | C02 | H021 | 147.5° | 65.0° |
| C26 | C03 | C02 | H022 | 29.0° | 54.9° |
| C26 | C03 | C04 | H041 | 119.1° | 82.5° |
| C26 | C03 | C04 | H042 | 120.2° | 155.4° |
| C03 | C26 | C06 | H061 | 70.5° | 98.2° |
| C06 | O05 | C04 | C03 | 29.0° | 24.4° |
| O05 | C06 | C26 | H261 | 74.0° | 139.6° |
| O05 | C06 | C26 | H262 | 165.0° | 96.8° |
| C06 | O05 | C04 | H041 | 148.7° | 94.5° |
| C06 | O05 | C04 | H042 | 90.7° | 143.4° |
| O05 | C06 | C07 | H071 | 127.5° | 173.1° |
| O05 | C06 | C07 | H072 | 9.2° | 53.1° |
| C21 | C22 | C24 | F23 | 179.6° | 179.9° |
| C22 | C21 | C20 | H201 | 179.7° | 180.0° |
| C21 | C22 | C24 | H241 | 179.4° | 180.0° |
| C24 | C22 | C21 | H211 | 179.5° | 180.0° |
| C22 | C24 | C25 | H251 | 179.5° | 179.7° |
| O01 | C02 | C03 | H021 | 120.8° | 120.1° |
| O01 | C02 | C03 | H022 | 120.8° | 120.0° |
| O01 | C02 | C03 | C04 | 24.6° | 73.4° |
| O01 | C02 | H021 | H022 | 117.7° | 120.0° |
| O01 | C02 | C03 | H031 | 146.4° | 50.8° |
| C02 | C03 | C04 | H031 | 122.2° | 124.1° |
| C02 | C03 | C04 | O05 | 121.2° | 154.4° |
| C02 | C03 | C26 | H261 | 29.8° | 89.7° |
| C02 | C03 | C26 | H262 | 91.2° | 33.9° |
| C03 | C02 | H021 | H022 | 117.6° | 120.0° |
| C02 | C03 | C04 | H041 | 1.5° | 35.5° |
| C02 | C03 | C04 | H042 | 119.2° | 86.6° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C04 | O05 | H041 | 119.7° | 118.9° |
| C03 | C04 | O05 | H042 | 119.7° | 119.0° |
| C04 | C03 | C26 | H261 | 95.1° | 152.3° |
| C04 | C03 | C26 | H262 | 143.9° | 84.1° |
| C04 | C03 | C02 | H021 | 96.2° | 46.6° |
| C04 | C03 | C02 | H022 | 145.3° | 166.5° |
| C03 | C04 | H041 | H042 | 121.0° | 122.1° |
| F23 | C22 | C21 | H211 | 0.1° | 0.0° |
| F23 | C22 | C24 | H241 | 0.2° | 0.1° |
| O05 | C04 | C03 | H031 | 116.7° | 81.5° |
| O05 | C04 | H041 | H042 | 120.9° | 122.2° |
| C04 | O05 | C06 | H061 | 72.0° | 121.2° |
| H131 | C13 | C12 | H121 | 3.8° | 0.1° |
| H131 | C13 | C14 | H141 | 1.3° | 0.1° |
| H151 | C15 | C14 | H141 | 0.0° | 0.2° |
| H201 | C20 | C21 | H211 | 0.3° | 0.1° |
| H241 | C24 | C25 | H251 | 0.5° | 0.3° |
| H261 | C26 | C03 | H031 | 150.1° | 34.4° |
| H261 | C26 | C06 | H061 | 170.0° | 20.0° |
| H262 | C26 | C03 | H031 | 29.1° | 158.0° |
| H262 | C26 | C06 | H061 | 49.0° | 143.6° |
| H021 | C02 | C03 | H031 | 25.7° | 170.8° |
| H021 | C02 | O01 | H011 | 59.2° | 59.9° |
| H022 | C02 | C03 | H031 | 92.8° | 69.3° |
| H022 | C02 | O01 | H011 | 59.2° | 60.0° |
| H031 | C03 | C04 | H041 | 123.7° | 159.6° |
| H031 | C03 | C04 | H042 | 3.0° | 37.5° |
| H061 | C06 | C07 | H071 | 2.5° | 65.9° |
| H061 | C06 | C07 | H072 | 115.8° | 174.1° |
