A1BUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.18Å | |
| C16 | C17 | sing | 1.48Å | 1.57Å | |
| C16 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.51Å | |
| C11 | C09 | sing | 1.48Å | 1.57Å | |
| O10 | C09 | doub | 1.21Å | 1.21Å | |
| C09 | O08 | sing | 1.35Å | 1.45Å | |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C25 | sing | 1.40Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| O08 | C07 | sing | 1.45Å | 1.42Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C22 | F23 | sing | 1.35Å | 1.35Å | |
| C05 | C04 | sing | 1.55Å | 1.36Å | |
| C05 | C06 | sing | 1.55Å | 1.54Å | |
| C04 | O03 | sing | 1.44Å | 1.60Å | |
| C06 | C02 | sing | 1.54Å | 1.61Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | O03 | sing | 1.44Å | 1.32Å | |
| 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 | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.0° | 120.4° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C14 | H141 | 120.0° | 119.8° |
| C14 | C13 | C12 | 121.2° | 120.4° |
| C14 | C13 | H131 | 119.4° | 119.8° |
| C13 | C14 | H141 | 120.0° | 119.8° |
| C15 | C16 | C17 | 115.1° | 120.2° |
| C15 | C16 | C11 | 120.9° | 119.6° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H131 | 119.4° | 119.8° |
| C13 | C12 | H121 | 120.2° | 120.0° |
| O18 | C17 | C16 | 126.0° | 120.1° |
| O18 | C17 | C19 | 123.3° | 120.0° |
| C17 | C16 | C11 | 123.8° | 120.2° |
| C16 | C17 | C19 | 110.6° | 120.0° |
| C16 | C11 | C12 | 118.5° | 119.6° |
| C16 | C11 | C09 | 122.0° | 120.2° |
| C12 | C11 | C09 | 119.4° | 120.2° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C17 | C19 | C20 | 118.2° | 120.1° |
| C17 | C19 | C25 | 119.8° | 120.1° |
| C11 | C09 | O10 | 114.5° | 120.0° |
| C11 | C09 | O08 | 126.1° | 120.0° |
| O10 | C09 | O08 | 119.2° | 120.0° |
| C09 | O08 | C07 | 122.5° | 117.0° |
| C20 | C19 | C25 | 121.9° | 119.7° |
| C19 | C20 | C21 | 120.7° | 119.9° |
| C19 | C20 | H201 | 119.7° | 120.1° |
| C19 | C25 | C24 | 118.2° | 119.9° |
| C19 | C25 | H251 | 120.9° | 120.1° |
| C20 | C21 | C22 | 118.4° | 120.1° |
| C21 | C20 | H201 | 119.6° | 120.0° |
| C20 | C21 | H211 | 120.8° | 120.0° |
| C25 | C24 | C22 | 119.9° | 120.1° |
| C25 | C24 | H241 | 120.1° | 120.0° |
| C24 | C25 | H251 | 120.9° | 120.0° |
| O08 | C07 | C06 | 121.8° | 109.4° |
| O08 | C07 | H072 | 106.3° | 109.5° |
| O08 | C07 | H071 | 106.3° | 109.5° |
| C21 | C22 | C24 | 120.9° | 120.3° |
| C21 | C22 | F23 | 118.0° | 119.9° |
| C22 | C21 | H211 | 120.8° | 119.9° |
| C24 | C22 | F23 | 121.1° | 119.9° |
| C22 | C24 | H241 | 120.0° | 119.9° |
| C07 | C06 | C05 | 115.9° | 110.5° |
| C07 | C06 | C02 | 117.7° | 110.5° |
| C07 | C06 | H061 | 107.5° | 110.5° |
| C06 | C07 | H072 | 106.3° | 109.4° |
| C06 | C07 | H071 | 106.3° | 109.5° |
| C04 | C05 | C06 | 108.2° | 102.1° |
| C05 | C04 | O03 | 104.3° | 103.5° |
| C05 | C04 | H042 | 110.8° | 110.6° |
| C05 | C04 | H041 | 110.7° | 110.7° |
| C04 | C05 | H052 | 109.8° | 111.0° |
| C04 | C05 | H051 | 109.8° | 110.9° |
| C05 | C06 | C02 | 100.2° | 104.2° |
| C06 | C05 | H052 | 109.8° | 110.9° |
| C06 | C05 | H051 | 109.8° | 110.9° |
| C05 | C06 | H061 | 107.8° | 110.5° |
| C04 | O03 | C02 | 106.5° | 107.0° |
| O03 | C04 | H042 | 110.7° | 110.7° |
| O03 | C04 | H041 | 110.7° | 110.6° |
| C06 | C02 | C01 | 109.9° | 109.9° |
| C06 | C02 | O03 | 109.6° | 107.3° |
| C06 | C02 | H021 | 108.1° | 110.0° |
| C02 | C06 | H061 | 107.1° | 110.5° |
| C01 | C02 | O03 | 108.1° | 109.9° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.8° | 109.8° |
| O03 | C02 | H021 | 112.3° | 109.9° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 110.6° |
| H052 | C05 | H051 | 109.4° | 110.8° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C14 | C15 | C16 | C17 | 177.1° | 179.8° |
| C14 | C15 | C16 | C11 | 2.1° | 0.3° |
| C15 | C14 | C13 | H131 | 179.1° | 179.7° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | C14 | C15 | H151 | 179.9° | 179.7° |
| C14 | C13 | C12 | H121 | 179.9° | 179.7° |
| C15 | C16 | C17 | O18 | 59.0° | 76.4° |
| C15 | C16 | C17 | C11 | 174.9° | 179.9° |
| C15 | C16 | C11 | C12 | 2.9° | 0.5° |
| C15 | C16 | C17 | C19 | 122.9° | 103.6° |
| C15 | C16 | C11 | C09 | 179.1° | 180.0° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C13 | C12 | C11 | C16 | 1.9° | 0.5° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C09 | 178.2° | 180.0° |
| C12 | C13 | C14 | H141 | 179.2° | 180.0° |
| O18 | C17 | C16 | C19 | 178.1° | 180.0° |
| O18 | C17 | C16 | C11 | 126.1° | 103.6° |
| O18 | C17 | C19 | C20 | 158.7° | 4.7° |
| O18 | C17 | C19 | C25 | 24.9° | 175.8° |
| C17 | C16 | C11 | C12 | 177.5° | 179.5° |
| C17 | C16 | C11 | C09 | 6.3° | 0.1° |
| C16 | C17 | C19 | C20 | 23.2° | 175.3° |
| C16 | C17 | C19 | C25 | 153.3° | 4.2° |
| C17 | C16 | C15 | H151 | 2.9° | 0.1° |
| C16 | C11 | C12 | C09 | 176.3° | 179.5° |
| C11 | C16 | C17 | C19 | 52.0° | 76.5° |
| C16 | C11 | C09 | O10 | 37.9° | 6.3° |
| C16 | C11 | C09 | O08 | 146.6° | 173.7° |
| C11 | C16 | C15 | H151 | 178.0° | 180.0° |
| C16 | C11 | C12 | H121 | 178.1° | 179.5° |
| C12 | C11 | C09 | O10 | 138.3° | 174.2° |
| C12 | C11 | C09 | O08 | 37.2° | 5.8° |
| C11 | C12 | C13 | H131 | 180.0° | 179.9° |
| C17 | C19 | C20 | C25 | 176.4° | 179.5° |
| C17 | C19 | C20 | C21 | 177.6° | 180.0° |
| C17 | C19 | C25 | C24 | 178.1° | 180.0° |
| C17 | C19 | C20 | H201 | 2.5° | 0.3° |
| C17 | C19 | C25 | H251 | 1.9° | 0.0° |
| C11 | C09 | O10 | O08 | 175.8° | 180.0° |
| C11 | C09 | O08 | C07 | 85.5° | 180.0° |
| C09 | C11 | C12 | H121 | 1.8° | 0.0° |
| O10 | C09 | O08 | C07 | 99.2° | 0.0° |
| C09 | O08 | C07 | C06 | 79.5° | 180.0° |
| C09 | O08 | C07 | H072 | 42.3° | 60.0° |
| C09 | O08 | C07 | H071 | 158.8° | 60.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C25 | C24 | 1.8° | 0.5° |
| C19 | C20 | C21 | C22 | 1.0° | 0.3° |
| C19 | C20 | C21 | H211 | 179.0° | 179.8° |
| C20 | C19 | C25 | H251 | 178.2° | 179.4° |
| C25 | C19 | C20 | C21 | 1.2° | 0.5° |
| C19 | C25 | C24 | H251 | 180.0° | 180.0° |
| C19 | C25 | C24 | C22 | 2.2° | 0.3° |
| C25 | C19 | C20 | H201 | 178.8° | 179.8° |
| C19 | C25 | C24 | H241 | 177.8° | 179.8° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 1.4° | 0.1° |
| C20 | C21 | C22 | F23 | 176.9° | 180.0° |
| C25 | C24 | C22 | C21 | 2.1° | 0.1° |
| C25 | C24 | C22 | H241 | 180.0° | 179.9° |
| C25 | C24 | C22 | F23 | 176.2° | 180.0° |
| O08 | C07 | C06 | H072 | 121.7° | 120.0° |
| O08 | C07 | C06 | H071 | 121.7° | 120.0° |
| O08 | C07 | C06 | C05 | 20.0° | 66.5° |
| O08 | C07 | C06 | C02 | 98.4° | 178.8° |
| O08 | C07 | C06 | H061 | 140.7° | 56.2° |
| O08 | C07 | H072 | H071 | 114.4° | 120.0° |
| C21 | C22 | C24 | F23 | 178.3° | 180.0° |
| C22 | C21 | C20 | H201 | 179.1° | 180.0° |
| C21 | C22 | C24 | H241 | 177.9° | 179.9° |
| C24 | C22 | C21 | H211 | 178.6° | 180.0° |
| C22 | C24 | C25 | H251 | 177.8° | 179.7° |
| C07 | C06 | C05 | C04 | 104.1° | 139.5° |
| C07 | C06 | C05 | C02 | 127.8° | 118.7° |
| C07 | C06 | C05 | H061 | 120.5° | 122.7° |
| C07 | C06 | C02 | H061 | 121.1° | 122.6° |
| C07 | C06 | C02 | C01 | 5.5° | 2.8° |
| C07 | C06 | C02 | O03 | 124.2° | 116.7° |
| C07 | C06 | C02 | H021 | 113.2° | 123.8° |
| C07 | C06 | C05 | H052 | 136.1° | 102.2° |
| C07 | C06 | C05 | H051 | 15.7° | 21.3° |
| C06 | C07 | H072 | H071 | 114.4° | 120.0° |
| F23 | C22 | C21 | H211 | 3.1° | 0.0° |
| F23 | C22 | C24 | H241 | 3.8° | 0.1° |
| C04 | C05 | C06 | H052 | 119.8° | 118.3° |
| C04 | C05 | C06 | H051 | 119.8° | 118.2° |
| C05 | C04 | O03 | H042 | 119.2° | 118.5° |
| C05 | C04 | O03 | H041 | 119.2° | 118.6° |
| C04 | C05 | C06 | C02 | 23.6° | 20.8° |
| C05 | C04 | O03 | C02 | 32.0° | 40.0° |
| C05 | C04 | H042 | H041 | 122.4° | 123.0° |
| C04 | C05 | H052 | H051 | 120.6° | 123.6° |
| C04 | C05 | C06 | H061 | 135.4° | 97.8° |
| C06 | C05 | C04 | O03 | 33.3° | 37.0° |
| C05 | C06 | C02 | H061 | 112.3° | 118.7° |
| C05 | C06 | C02 | C01 | 121.0° | 121.5° |
| C05 | C06 | C02 | O03 | 2.4° | 2.0° |
| C05 | C06 | C02 | H021 | 120.3° | 117.5° |
| C06 | C05 | C04 | H042 | 85.9° | 155.5° |
| C06 | C05 | C04 | H041 | 152.5° | 81.5° |
| C06 | C05 | H052 | H051 | 120.6° | 123.5° |
| C05 | C06 | C07 | H072 | 101.7° | 53.5° |
| C05 | C06 | C07 | H071 | 141.7° | 173.5° |
| C04 | O03 | C02 | C06 | 16.2° | 26.5° |
| C04 | O03 | C02 | C01 | 103.6° | 145.9° |
| C04 | O03 | C02 | H021 | 136.4° | 93.1° |
| O03 | C04 | H042 | H041 | 122.4° | 122.9° |
| O03 | C04 | C05 | H052 | 86.5° | 155.2° |
| O03 | C04 | C05 | H051 | 153.1° | 81.2° |
| C06 | C02 | C01 | O03 | 119.6° | 117.9° |
| C06 | C02 | C01 | H021 | 118.2° | 121.1° |
| C06 | C02 | O03 | H021 | 120.2° | 119.6° |
| C06 | C02 | C01 | H011 | 180.0° | 179.3° |
| C06 | C02 | C01 | H012 | 60.0° | 60.7° |
| C06 | C02 | C01 | H013 | 60.0° | 59.3° |
| C02 | C06 | C05 | H052 | 96.2° | 139.1° |
| C02 | C06 | C05 | H051 | 143.5° | 97.4° |
| C02 | C06 | C07 | H072 | 139.9° | 61.2° |
| C02 | C06 | C07 | H071 | 23.3° | 58.8° |
| C01 | C02 | O03 | H021 | 120.1° | 121.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C06 | H061 | 126.6° | 119.8° |
| O03 | C02 | C01 | H011 | 60.4° | 61.4° |
| O03 | C02 | C01 | H012 | 179.6° | 178.6° |
| O03 | C02 | C01 | H013 | 59.6° | 58.6° |
| C02 | O03 | C04 | H042 | 87.2° | 158.5° |
| C02 | O03 | C04 | H041 | 151.2° | 78.6° |
| O03 | C02 | C06 | H061 | 114.7° | 120.7° |
| H131 | C13 | C12 | H121 | 0.1° | 0.0° |
| H131 | C13 | C14 | H141 | 0.9° | 0.3° |
| H151 | C15 | C14 | H141 | 0.1° | 0.3° |
| H201 | C20 | C21 | H211 | 0.9° | 0.1° |
| H241 | C24 | C25 | H251 | 2.2° | 0.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 61.8° | 59.6° |
| H012 | C01 | C02 | H021 | 58.2° | 60.4° |
| H013 | C01 | C02 | H021 | 178.2° | 179.6° |
| H021 | C02 | C06 | H061 | 8.0° | 1.2° |
| H042 | C04 | C05 | H052 | 154.3° | 86.2° |
| H042 | C04 | C05 | H051 | 33.9° | 37.3° |
| H041 | C04 | C05 | H052 | 32.7° | 36.7° |
| H041 | C04 | C05 | H051 | 87.7° | 160.3° |
| H052 | C05 | C06 | H061 | 15.6° | 20.5° |
| H051 | C05 | C06 | H061 | 104.8° | 144.0° |
| H061 | C06 | C07 | H072 | 19.0° | 176.2° |
| H061 | C06 | C07 | H071 | 97.6° | 63.8° |
