A1BUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| C10 | C08 | sing | 1.48Å | 1.56Å | |
| C10 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C05 | sing | 1.48Å | 1.51Å | |
| C15 | C16 | sing | 1.48Å | 1.58Å | |
| O17 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | O18 | sing | 1.35Å | 1.44Å | |
| C05 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| O18 | C19 | sing | 1.45Å | 1.42Å | |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C07 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.55Å | 1.55Å | |
| C20 | C24 | sing | 1.54Å | 1.56Å | |
| C21 | C22 | sing | 1.54Å | 1.34Å | |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C22 | O23 | sing | 1.44Å | 1.59Å | |
| C24 | O23 | sing | 1.44Å | 1.27Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | 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 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.1° | 120.4° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C12 | C11 | H111 | 119.7° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.8° |
| C12 | C13 | C14 | 120.4° | 120.4° |
| C12 | C13 | H131 | 119.8° | 119.8° |
| C13 | C12 | H121 | 120.0° | 119.8° |
| C11 | C10 | C08 | 118.2° | 120.2° |
| C11 | C10 | C15 | 120.3° | 119.5° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H131 | 119.8° | 119.8° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| O09 | C08 | C10 | 123.2° | 120.0° |
| O09 | C08 | C05 | 121.3° | 120.0° |
| C08 | C10 | C15 | 121.4° | 120.2° |
| C10 | C08 | C05 | 115.5° | 120.0° |
| C10 | C15 | C14 | 118.6° | 119.6° |
| C10 | C15 | C16 | 122.6° | 120.2° |
| C14 | C15 | C16 | 118.8° | 120.2° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C08 | C05 | C06 | 119.4° | 120.1° |
| C08 | C05 | C04 | 120.0° | 120.2° |
| C15 | C16 | O17 | 119.1° | 120.0° |
| C15 | C16 | O18 | 120.8° | 120.0° |
| O17 | C16 | O18 | 120.1° | 120.0° |
| C16 | O18 | C19 | 117.5° | 117.0° |
| C06 | C05 | C04 | 120.6° | 119.7° |
| C05 | C06 | C07 | 119.6° | 119.8° |
| C05 | C06 | H061 | 120.2° | 120.1° |
| C05 | C04 | C03 | 119.2° | 119.9° |
| C05 | C04 | H041 | 120.4° | 120.1° |
| O18 | C19 | C20 | 103.6° | 109.5° |
| O18 | C19 | H192 | 110.9° | 109.5° |
| O18 | C19 | H191 | 110.9° | 109.5° |
| C06 | C07 | C02 | 120.4° | 120.1° |
| C07 | C06 | H061 | 120.2° | 120.1° |
| C06 | C07 | H071 | 119.8° | 119.9° |
| C04 | C03 | C02 | 120.1° | 120.1° |
| C04 | C03 | H031 | 119.9° | 119.9° |
| C03 | C04 | H041 | 120.4° | 120.0° |
| C19 | C20 | C21 | 116.9° | 110.6° |
| C19 | C20 | C24 | 111.5° | 110.5° |
| C19 | C20 | H201 | 108.1° | 110.5° |
| C20 | C19 | H192 | 110.9° | 109.5° |
| C20 | C19 | H191 | 110.9° | 109.5° |
| C07 | C02 | C03 | 120.0° | 120.3° |
| C07 | C02 | F01 | 120.7° | 119.9° |
| C02 | C07 | H071 | 119.8° | 119.9° |
| C03 | C02 | F01 | 119.2° | 119.8° |
| C02 | C03 | H031 | 119.9° | 120.0° |
| C21 | C20 | C24 | 104.0° | 104.0° |
| C20 | C21 | C22 | 102.2° | 104.1° |
| C21 | C20 | H201 | 108.1° | 110.5° |
| C20 | C21 | H211 | 111.2° | 110.5° |
| C20 | C21 | H212 | 111.2° | 110.5° |
| C20 | C24 | O23 | 110.2° | 104.8° |
| C24 | C20 | H201 | 107.9° | 110.5° |
| C20 | C24 | H241 | 109.3° | 110.4° |
| C20 | C24 | H242 | 109.3° | 110.4° |
| C21 | C22 | O23 | 111.1° | 104.8° |
| C22 | C21 | H211 | 111.3° | 110.5° |
| C22 | C21 | H212 | 111.3° | 110.5° |
| C21 | C22 | H221 | 109.1° | 110.4° |
| C21 | C22 | H222 | 109.1° | 110.3° |
| C22 | O23 | C24 | 105.8° | 105.3° |
| O23 | C22 | H221 | 109.1° | 110.4° |
| O23 | C22 | H222 | 109.1° | 110.4° |
| O23 | C24 | H241 | 109.3° | 110.4° |
| O23 | C24 | H242 | 109.3° | 110.3° |
| H211 | C21 | H212 | 109.5° | 110.5° |
| H221 | C22 | H222 | 109.5° | 110.4° |
| H241 | C24 | H242 | 109.5° | 110.4° |
| H192 | C19 | H191 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | C08 | 177.9° | 180.0° |
| C12 | C11 | C10 | C15 | 1.5° | 0.2° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C12 | C11 | H111 | 179.3° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C11 | C10 | C08 | O09 | 68.9° | 76.2° |
| C11 | C10 | C08 | C15 | 176.4° | 179.7° |
| C11 | C10 | C15 | C14 | 1.9° | 0.3° |
| C11 | C10 | C08 | C05 | 109.4° | 103.9° |
| C11 | C10 | C15 | C16 | 179.9° | 179.7° |
| C10 | C11 | C12 | H121 | 179.3° | 180.0° |
| C13 | C14 | C15 | C10 | 1.3° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H121 | 179.9° | 179.8° |
| O09 | C08 | C10 | C05 | 178.2° | 180.0° |
| O09 | C08 | C10 | C15 | 114.8° | 103.6° |
| O09 | C08 | C05 | C06 | 150.6° | 6.4° |
| O09 | C08 | C05 | C04 | 31.2° | 173.8° |
| C08 | C10 | C15 | C14 | 178.1° | 180.0° |
| C08 | C10 | C15 | C16 | 3.8° | 0.0° |
| C10 | C08 | C05 | C06 | 27.6° | 173.5° |
| C10 | C08 | C05 | C04 | 150.5° | 6.2° |
| C08 | C10 | C11 | H111 | 2.0° | 0.0° |
| C10 | C15 | C14 | C16 | 178.1° | 180.0° |
| C15 | C10 | C08 | C05 | 67.0° | 76.4° |
| C10 | C15 | C16 | O17 | 29.8° | 5.2° |
| C10 | C15 | C16 | O18 | 153.4° | 174.8° |
| C15 | C10 | C11 | H111 | 178.4° | 179.7° |
| C10 | C15 | C14 | H141 | 178.7° | 179.7° |
| C14 | C15 | C16 | O17 | 148.3° | 174.8° |
| C14 | C15 | C16 | O18 | 28.5° | 5.3° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| C08 | C05 | C06 | C04 | 178.1° | 179.7° |
| C08 | C05 | C06 | C07 | 179.0° | 180.0° |
| C08 | C05 | C04 | C03 | 178.4° | 179.7° |
| C08 | C05 | C04 | H041 | 1.6° | 0.2° |
| C08 | C05 | C06 | H061 | 0.9° | 0.3° |
| C15 | C16 | O17 | O18 | 176.8° | 179.9° |
| C15 | C16 | O18 | C19 | 81.4° | 180.0° |
| C16 | C15 | C14 | H141 | 0.5° | 0.3° |
| O17 | C16 | O18 | C19 | 101.8° | 0.0° |
| C16 | O18 | C19 | C20 | 90.9° | 180.0° |
| C16 | O18 | C19 | H192 | 28.1° | 60.0° |
| C16 | O18 | C19 | H191 | 150.0° | 60.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C07 | C02 | 0.5° | 0.5° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| C04 | C05 | C06 | C07 | 0.9° | 0.3° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.7° | 0.1° |
| C05 | C04 | C03 | H031 | 179.3° | 180.0° |
| C04 | C05 | C06 | H061 | 179.1° | 180.0° |
| O18 | C19 | C20 | H192 | 119.1° | 120.1° |
| O18 | C19 | C20 | H191 | 119.1° | 120.0° |
| O18 | C19 | C20 | C21 | 84.9° | 175.0° |
| O18 | C19 | C20 | C24 | 155.6° | 70.4° |
| O18 | C19 | C20 | H201 | 37.2° | 52.3° |
| O18 | C19 | H192 | H191 | 122.7° | 120.0° |
| C06 | C07 | C02 | H071 | 180.0° | 179.5° |
| C06 | C07 | C02 | C03 | 0.6° | 0.5° |
| C06 | C07 | C02 | F01 | 179.6° | 179.7° |
| C04 | C03 | C02 | C07 | 1.2° | 0.2° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | F01 | 179.8° | 180.0° |
| C19 | C20 | C21 | C24 | 123.4° | 118.7° |
| C19 | C20 | C21 | H201 | 122.1° | 122.7° |
| C19 | C20 | C24 | H201 | 118.6° | 122.7° |
| C19 | C20 | C21 | C22 | 146.9° | 118.6° |
| C19 | C20 | C24 | O23 | 139.8° | 142.7° |
| C19 | C20 | C21 | H211 | 94.3° | 122.7° |
| C19 | C20 | C21 | H212 | 28.1° | 0.0° |
| C19 | C20 | C24 | H241 | 19.7° | 23.8° |
| C19 | C20 | C24 | H242 | 100.1° | 98.6° |
| C20 | C19 | H192 | H191 | 122.7° | 119.9° |
| C07 | C02 | C03 | F01 | 179.1° | 179.8° |
| C07 | C02 | C03 | H031 | 178.8° | 179.7° |
| C02 | C07 | C06 | H061 | 179.5° | 179.7° |
| C02 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C02 | C07 | H071 | 179.4° | 180.0° |
| C21 | C20 | C24 | H201 | 114.6° | 118.6° |
| C20 | C21 | C22 | H211 | 118.8° | 118.7° |
| C20 | C21 | C22 | H212 | 118.8° | 118.6° |
| C20 | C21 | C22 | O23 | 25.6° | 24.0° |
| C21 | C20 | C24 | O23 | 13.0° | 24.0° |
| C20 | C21 | H211 | H212 | 123.3° | 122.6° |
| C20 | C21 | C22 | H221 | 94.7° | 142.9° |
| C20 | C21 | C22 | H222 | 145.8° | 94.8° |
| C21 | C20 | C24 | H241 | 107.1° | 94.9° |
| C21 | C20 | C24 | H242 | 133.1° | 142.8° |
| C21 | C20 | C19 | H192 | 34.2° | 65.0° |
| C21 | C20 | C19 | H191 | 156.0° | 55.0° |
| C24 | C20 | C21 | C22 | 23.5° | 0.0° |
| C20 | C24 | O23 | C22 | 1.6° | 40.5° |
| C20 | C24 | O23 | H241 | 120.1° | 118.9° |
| C20 | C24 | O23 | H242 | 120.1° | 118.8° |
| C24 | C20 | C21 | H211 | 142.3° | 118.7° |
| C24 | C20 | C21 | H212 | 95.3° | 118.7° |
| C20 | C24 | H241 | H242 | 119.7° | 122.3° |
| C24 | C20 | C19 | H192 | 85.3° | 49.7° |
| C24 | C20 | C19 | H191 | 36.6° | 169.6° |
| C21 | C22 | O23 | H221 | 120.2° | 118.9° |
| C21 | C22 | O23 | H222 | 120.3° | 118.8° |
| C21 | C22 | O23 | C24 | 18.8° | 40.5° |
| C22 | C21 | C20 | H201 | 91.0° | 118.6° |
| C22 | C21 | H211 | H212 | 123.4° | 122.7° |
| C21 | C22 | H221 | H222 | 119.3° | 122.3° |
| F01 | C02 | C03 | H031 | 0.3° | 0.1° |
| F01 | C02 | C07 | H071 | 0.4° | 0.2° |
| O23 | C22 | C21 | H211 | 144.4° | 94.7° |
| O23 | C22 | C21 | H212 | 93.2° | 142.6° |
| O23 | C22 | H221 | H222 | 119.3° | 122.3° |
| C22 | O23 | C24 | H241 | 121.7° | 78.3° |
| C22 | O23 | C24 | H242 | 118.5° | 159.3° |
| O23 | C24 | C20 | H201 | 101.6° | 94.6° |
| C24 | O23 | C22 | H221 | 101.4° | 159.4° |
| C24 | O23 | C22 | H222 | 139.1° | 78.3° |
| O23 | C24 | H241 | H242 | 119.6° | 122.2° |
| H131 | C13 | C12 | H121 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 0.5° | 0.3° |
| H201 | C20 | C21 | H211 | 27.8° | 0.0° |
| H201 | C20 | C21 | H212 | 150.2° | 122.7° |
| H201 | C20 | C24 | H241 | 138.3° | 146.5° |
| H201 | C20 | C24 | H242 | 18.5° | 24.1° |
| H201 | C20 | C19 | H192 | 156.3° | 172.4° |
| H201 | C20 | C19 | H191 | 81.9° | 67.7° |
| H211 | C21 | C22 | H221 | 24.2° | 24.2° |
| H211 | C21 | C22 | H222 | 95.3° | 146.5° |
| H212 | C21 | C22 | H221 | 146.5° | 98.5° |
| H212 | C21 | C22 | H222 | 27.0° | 23.8° |
| H031 | C03 | C04 | H041 | 0.8° | 0.1° |
| H061 | C06 | C07 | H071 | 0.5° | 0.2° |
| H111 | C11 | C12 | H121 | 0.7° | 0.1° |
