A1BUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.17Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.53Å | |
| C15 | C16 | sing | 1.48Å | 1.53Å | |
| C08 | C05 | sing | 1.47Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.18Å | |
| C16 | O18 | sing | 1.35Å | 1.41Å | |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| O18 | C19 | sing | 1.45Å | 1.41Å | |
| C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.45Å | |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C25 | O24 | sing | 1.43Å | 1.48Å | |
| O24 | C23 | sing | 1.43Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.4° | 120.4° |
| C12 | C13 | C14 | 119.9° | 120.4° |
| C12 | C13 | H131 | 120.1° | 119.8° |
| C13 | C12 | H121 | 119.8° | 119.8° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C11 | C12 | H121 | 119.8° | 119.8° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C14 | C13 | H131 | 120.0° | 119.8° |
| C13 | C14 | H141 | 119.8° | 120.0° |
| C11 | C10 | C15 | 120.1° | 119.6° |
| C11 | C10 | C08 | 119.8° | 120.2° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| O09 | C08 | C10 | 127.4° | 120.0° |
| O09 | C08 | C05 | 120.0° | 120.0° |
| C14 | C15 | C10 | 119.4° | 119.6° |
| C14 | C15 | C16 | 119.1° | 120.2° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C15 | C10 | C08 | 120.1° | 120.2° |
| C10 | C15 | C16 | 121.5° | 120.2° |
| C10 | C08 | C05 | 112.5° | 120.0° |
| C15 | C16 | O17 | 121.0° | 120.0° |
| C15 | C16 | O18 | 117.8° | 120.0° |
| C08 | C05 | C04 | 118.7° | 120.2° |
| C08 | C05 | C06 | 121.0° | 120.1° |
| O17 | C16 | O18 | 121.2° | 120.0° |
| C16 | O18 | C19 | 119.3° | 117.0° |
| C04 | C05 | C06 | 120.3° | 119.7° |
| C05 | C04 | C03 | 119.9° | 119.9° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C05 | C06 | C07 | 120.1° | 119.9° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| O18 | C19 | C20 | 105.2° | 109.5° |
| O18 | C19 | H191 | 110.5° | 109.5° |
| O18 | C19 | H192 | 110.5° | 109.5° |
| C04 | C03 | C02 | 119.6° | 120.1° |
| C04 | C03 | H031 | 120.2° | 120.0° |
| C03 | C04 | H041 | 120.1° | 120.1° |
| C06 | C07 | C02 | 119.4° | 120.1° |
| C07 | C06 | H061 | 120.0° | 120.1° |
| C06 | C07 | H071 | 120.3° | 120.0° |
| C19 | C20 | C25 | 103.2° | 109.5° |
| C19 | C20 | C21 | 115.3° | 109.5° |
| C19 | C20 | H201 | 107.9° | 109.6° |
| C20 | C19 | H191 | 110.5° | 109.5° |
| C20 | C19 | H192 | 110.5° | 109.5° |
| C03 | C02 | C07 | 120.8° | 120.3° |
| C03 | C02 | F01 | 120.4° | 119.8° |
| C02 | C03 | H031 | 120.2° | 119.9° |
| C07 | C02 | F01 | 118.8° | 119.9° |
| C02 | C07 | H071 | 120.3° | 119.9° |
| C25 | C20 | C21 | 113.5° | 109.1° |
| C20 | C25 | O24 | 111.5° | 109.4° |
| C25 | C20 | H201 | 107.5° | 109.5° |
| C20 | C25 | H252 | 109.0° | 109.5° |
| C20 | C25 | H251 | 108.9° | 109.5° |
| C20 | C21 | C22 | 118.2° | 109.0° |
| C21 | C20 | H201 | 108.9° | 109.5° |
| C20 | C21 | H212 | 107.3° | 109.5° |
| C20 | C21 | H211 | 107.3° | 109.6° |
| C25 | O24 | C23 | 105.8° | 114.1° |
| O24 | C25 | H252 | 108.9° | 109.5° |
| O24 | C25 | H251 | 109.0° | 109.5° |
| O24 | C23 | C22 | 114.6° | 109.4° |
| O24 | C23 | H232 | 108.2° | 109.5° |
| O24 | C23 | H231 | 108.2° | 109.5° |
| C21 | C22 | C23 | 119.8° | 109.2° |
| C22 | C21 | H212 | 107.2° | 109.5° |
| C22 | C21 | H211 | 107.3° | 109.6° |
| C21 | C22 | H221 | 106.8° | 109.6° |
| C21 | C22 | H222 | 106.8° | 109.5° |
| C23 | C22 | H221 | 106.8° | 109.5° |
| C23 | C22 | H222 | 106.8° | 109.5° |
| C22 | C23 | H232 | 108.2° | 109.5° |
| C22 | C23 | H231 | 108.2° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.6° |
| H221 | C22 | H222 | 109.5° | 109.6° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.5° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.2° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.4° | 0.0° |
| C12 | C11 | C10 | C08 | 178.7° | 179.7° |
| C11 | C12 | C13 | H131 | 179.4° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 179.5° |
| C13 | C14 | C15 | C10 | 0.9° | 0.5° |
| C13 | C14 | C15 | C16 | 179.3° | 179.4° |
| C14 | C13 | C12 | H121 | 179.4° | 180.0° |
| C11 | C10 | C08 | O09 | 81.0° | 76.1° |
| C11 | C10 | C15 | C14 | 0.7° | 0.3° |
| C11 | C10 | C15 | C08 | 178.3° | 179.7° |
| C11 | C10 | C15 | C16 | 179.0° | 179.7° |
| C11 | C10 | C08 | C05 | 103.0° | 103.8° |
| C10 | C11 | C12 | H121 | 179.6° | 179.7° |
| O09 | C08 | C10 | C15 | 100.6° | 103.6° |
| O09 | C08 | C10 | C05 | 176.0° | 180.0° |
| O09 | C08 | C05 | C04 | 146.4° | 6.5° |
| O09 | C08 | C05 | C06 | 36.5° | 173.5° |
| C14 | C15 | C10 | C16 | 178.3° | 180.0° |
| C14 | C15 | C10 | C08 | 179.0° | 180.0° |
| C14 | C15 | C16 | O17 | 153.1° | 174.8° |
| C14 | C15 | C16 | O18 | 24.4° | 5.3° |
| C15 | C14 | C13 | H131 | 179.1° | 180.0° |
| C15 | C10 | C08 | C05 | 75.3° | 76.4° |
| C10 | C15 | C16 | O17 | 25.2° | 5.2° |
| C10 | C15 | C16 | O18 | 157.3° | 174.7° |
| C15 | C10 | C11 | H111 | 179.6° | 180.0° |
| C10 | C15 | C14 | H141 | 179.1° | 180.0° |
| C08 | C10 | C15 | C16 | 2.7° | 0.0° |
| C10 | C08 | C05 | C04 | 37.3° | 173.5° |
| C10 | C08 | C05 | C06 | 139.8° | 6.5° |
| C08 | C10 | C11 | H111 | 1.3° | 0.3° |
| C15 | C16 | O17 | O18 | 177.4° | 180.0° |
| C15 | C16 | O18 | C19 | 146.2° | 180.0° |
| C16 | C15 | C14 | H141 | 0.7° | 0.1° |
| C08 | C05 | C04 | C06 | 177.1° | 180.0° |
| C08 | C05 | C04 | C03 | 178.0° | 180.0° |
| C08 | C05 | C06 | C07 | 177.7° | 179.7° |
| C08 | C05 | C04 | H041 | 2.0° | 0.1° |
| C08 | C05 | C06 | H061 | 2.3° | 0.0° |
| O17 | C16 | O18 | C19 | 36.3° | 0.0° |
| C16 | O18 | C19 | C20 | 90.1° | 180.0° |
| C16 | O18 | C19 | H191 | 150.6° | 60.0° |
| C16 | O18 | C19 | H192 | 29.2° | 59.9° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.6° | 0.3° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C06 | H061 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.7° |
| C05 | C06 | C07 | C02 | 0.4° | 0.6° |
| C06 | C05 | C04 | H041 | 179.1° | 180.0° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| O18 | C19 | C20 | H191 | 119.3° | 120.0° |
| O18 | C19 | C20 | H192 | 119.3° | 120.0° |
| O18 | C19 | C20 | C25 | 100.4° | 65.0° |
| O18 | C19 | C20 | C21 | 135.2° | 175.3° |
| O18 | C19 | C20 | H201 | 13.2° | 55.2° |
| O18 | C19 | H191 | H192 | 122.0° | 120.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.9° | 0.3° |
| C04 | C03 | C02 | F01 | 179.4° | 180.0° |
| C06 | C07 | C02 | C03 | 1.2° | 0.6° |
| C06 | C07 | C02 | H071 | 180.0° | 179.4° |
| C06 | C07 | C02 | F01 | 179.2° | 179.7° |
| C19 | C20 | C25 | C21 | 125.6° | 119.9° |
| C19 | C20 | C25 | H201 | 114.0° | 120.2° |
| C19 | C20 | C21 | H201 | 121.5° | 120.2° |
| C19 | C20 | C25 | O24 | 78.4° | 177.5° |
| C19 | C20 | C21 | C22 | 115.2° | 176.9° |
| C19 | C20 | C21 | H212 | 123.6° | 63.3° |
| C19 | C20 | C21 | H211 | 6.0° | 57.0° |
| C20 | C19 | H191 | H192 | 122.0° | 120.0° |
| C19 | C20 | C25 | H252 | 41.9° | 57.6° |
| C19 | C20 | C25 | H251 | 161.4° | 62.5° |
| C03 | C02 | C07 | F01 | 179.7° | 179.7° |
| C02 | C03 | C04 | H041 | 179.9° | 179.9° |
| C03 | C02 | C07 | H071 | 178.8° | 180.0° |
| C07 | C02 | C03 | H031 | 179.1° | 179.7° |
| C02 | C07 | C06 | H061 | 179.6° | 179.7° |
| C25 | C20 | C21 | H201 | 119.7° | 119.8° |
| C20 | C25 | O24 | H252 | 120.3° | 120.0° |
| C20 | C25 | O24 | H251 | 120.3° | 120.0° |
| C20 | C25 | O24 | C23 | 69.9° | 61.1° |
| C25 | C20 | C21 | C22 | 3.6° | 57.0° |
| C25 | C20 | C21 | H212 | 117.6° | 176.8° |
| C25 | C20 | C21 | H211 | 124.9° | 62.9° |
| C25 | C20 | C19 | H191 | 140.3° | 55.1° |
| C25 | C20 | C19 | H192 | 18.9° | 175.0° |
| C20 | C25 | H252 | H251 | 119.1° | 120.0° |
| C21 | C20 | C25 | O24 | 47.2° | 57.6° |
| C20 | C21 | C22 | H212 | 121.3° | 119.8° |
| C20 | C21 | C22 | H211 | 121.2° | 119.9° |
| C20 | C21 | C22 | C23 | 15.1° | 57.0° |
| C20 | C21 | H212 | H211 | 116.1° | 120.2° |
| C20 | C21 | C22 | H221 | 106.3° | 62.9° |
| C20 | C21 | C22 | H222 | 136.5° | 176.9° |
| C21 | C20 | C19 | H191 | 15.9° | 64.6° |
| C21 | C20 | C19 | H192 | 105.5° | 55.3° |
| C21 | C20 | C25 | H252 | 167.5° | 62.4° |
| C21 | C20 | C25 | H251 | 73.1° | 177.6° |
| F01 | C02 | C03 | H031 | 0.6° | 0.0° |
| F01 | C02 | C07 | H071 | 0.8° | 0.3° |
| C25 | O24 | C23 | C22 | 49.7° | 61.1° |
| O24 | C25 | C20 | H201 | 167.7° | 62.3° |
| C25 | O24 | C23 | H232 | 170.4° | 178.9° |
| C25 | O24 | C23 | H231 | 71.1° | 58.9° |
| O24 | C25 | H252 | H251 | 119.1° | 120.0° |
| O24 | C23 | C22 | C21 | 9.1° | 57.6° |
| O24 | C23 | C22 | H232 | 120.7° | 120.0° |
| O24 | C23 | C22 | H231 | 120.8° | 120.0° |
| O24 | C23 | C22 | H221 | 130.6° | 62.3° |
| O24 | C23 | C22 | H222 | 112.3° | 177.5° |
| O24 | C23 | H232 | H231 | 117.7° | 120.0° |
| C23 | O24 | C25 | H252 | 169.8° | 58.8° |
| C23 | O24 | C25 | H251 | 50.3° | 178.8° |
| C21 | C22 | C23 | H221 | 121.4° | 119.9° |
| C21 | C22 | C23 | H222 | 121.4° | 119.9° |
| C22 | C21 | C20 | H201 | 123.3° | 62.9° |
| C22 | C21 | H212 | H211 | 116.0° | 120.2° |
| C21 | C22 | H221 | H222 | 115.3° | 120.2° |
| C21 | C22 | C23 | H232 | 129.9° | 177.6° |
| C21 | C22 | C23 | H231 | 111.6° | 62.4° |
| C23 | C22 | C21 | H212 | 136.4° | 176.8° |
| C23 | C22 | C21 | H211 | 106.1° | 62.9° |
| C23 | C22 | H221 | H222 | 115.3° | 120.1° |
| C22 | C23 | H232 | H231 | 117.7° | 120.0° |
| H131 | C13 | C12 | H121 | 0.6° | 0.6° |
| H131 | C13 | C14 | H141 | 0.9° | 0.5° |
| H201 | C20 | C21 | H212 | 2.1° | 56.9° |
| H201 | C20 | C21 | H211 | 115.4° | 177.2° |
| H201 | C20 | C19 | H191 | 106.1° | 175.2° |
| H201 | C20 | C19 | H192 | 132.5° | 64.9° |
| H201 | C20 | C25 | H252 | 72.0° | 177.8° |
| H201 | C20 | C25 | H251 | 47.4° | 57.8° |
| H212 | C21 | C22 | H221 | 14.9° | 56.9° |
| H212 | C21 | C22 | H222 | 102.2° | 63.3° |
| H211 | C21 | C22 | H221 | 132.4° | 177.2° |
| H211 | C21 | C22 | H222 | 15.3° | 57.0° |
| H221 | C22 | C23 | H232 | 108.7° | 57.7° |
| H221 | C22 | C23 | H231 | 9.8° | 177.7° |
| H222 | C22 | C23 | H232 | 8.4° | 62.5° |
| H222 | C22 | C23 | H231 | 126.9° | 57.5° |
| H031 | C03 | C04 | H041 | 0.1° | 0.1° |
| H061 | C06 | C07 | H071 | 0.4° | 0.3° |
| H111 | C11 | C12 | H121 | 0.4° | 0.3° |
