A1BUZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.25Å | |
| C10 | C15 | sing | 1.41Å | 1.36Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.52Å | |
| C15 | C16 | sing | 1.48Å | 1.52Å | |
| C08 | C05 | sing | 1.48Å | 1.48Å | |
| O17 | C16 | doub | 1.22Å | 1.20Å | |
| C16 | N18 | sing | 1.35Å | 1.47Å | |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C22 | sing | 1.47Å | 1.34Å | |
| N18 | C19 | sing | 1.47Å | 1.56Å | |
| C06 | C07 | sing | 1.38Å | 1.43Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.54Å | 1.63Å | |
| C19 | C20 | sing | 1.55Å | 1.34Å | |
| C03 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C07 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.55Å | 1.57Å | |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | 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) |
| C13 | C12 | C11 | 120.6° | 120.4° |
| C12 | C13 | C14 | 119.8° | 120.4° |
| C12 | C13 | H131 | 120.1° | 119.8° |
| C13 | C12 | H121 | 119.7° | 119.8° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | H121 | 119.7° | 119.8° |
| C13 | C14 | C15 | 118.9° | 120.0° |
| C14 | C13 | H131 | 120.1° | 119.8° |
| C13 | C14 | H141 | 120.6° | 120.0° |
| C11 | C10 | C15 | 118.4° | 119.6° |
| C11 | C10 | C08 | 123.8° | 120.2° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C14 | C15 | C10 | 122.0° | 119.6° |
| C14 | C15 | C16 | 116.8° | 120.3° |
| C15 | C14 | H141 | 120.5° | 119.9° |
| O09 | C08 | C10 | 120.8° | 120.0° |
| O09 | C08 | C05 | 119.0° | 120.0° |
| C15 | C10 | C08 | 117.8° | 120.2° |
| C10 | C15 | C16 | 121.1° | 120.2° |
| C10 | C08 | C05 | 120.2° | 120.0° |
| C15 | C16 | O17 | 119.7° | 120.0° |
| C15 | C16 | N18 | 115.9° | 120.0° |
| C08 | C05 | C06 | 118.2° | 120.2° |
| C08 | C05 | C04 | 120.2° | 120.1° |
| O17 | C16 | N18 | 124.4° | 120.0° |
| C16 | N18 | C22 | 125.4° | 125.7° |
| C16 | N18 | C19 | 130.9° | 125.6° |
| C06 | C05 | C04 | 121.5° | 119.7° |
| C05 | C06 | C07 | 117.7° | 119.8° |
| C05 | C06 | H061 | 121.2° | 120.1° |
| C05 | C04 | C03 | 120.2° | 119.8° |
| C05 | C04 | H041 | 119.9° | 120.1° |
| C22 | N18 | C19 | 103.6° | 108.7° |
| N18 | C22 | C21 | 105.8° | 107.3° |
| N18 | C22 | H222 | 110.4° | 109.8° |
| N18 | C22 | H221 | 110.4° | 110.0° |
| N18 | C19 | C20 | 108.7° | 104.8° |
| N18 | C19 | H192 | 109.6° | 110.4° |
| N18 | C19 | H191 | 109.6° | 110.5° |
| C06 | C07 | C02 | 119.7° | 120.2° |
| C07 | C06 | H061 | 121.1° | 120.1° |
| C06 | C07 | H071 | 120.1° | 119.9° |
| C04 | C03 | C02 | 118.1° | 120.1° |
| C04 | C03 | H031 | 120.9° | 119.9° |
| C03 | C04 | H041 | 119.9° | 120.1° |
| C22 | C21 | C20 | 93.3° | 103.0° |
| C22 | C21 | H212 | 113.3° | 110.7° |
| C22 | C21 | H211 | 113.4° | 110.9° |
| C21 | C22 | H222 | 110.4° | 109.9° |
| C21 | C22 | H221 | 110.4° | 109.9° |
| C19 | C20 | C21 | 108.3° | 101.6° |
| C19 | C20 | H202 | 109.7° | 111.0° |
| C19 | C20 | H201 | 109.7° | 111.0° |
| C20 | C19 | H192 | 109.7° | 110.3° |
| C20 | C19 | H191 | 109.7° | 110.3° |
| C03 | C02 | C07 | 122.6° | 120.3° |
| C03 | C02 | F01 | 120.7° | 119.8° |
| C02 | C03 | H031 | 120.9° | 120.0° |
| C07 | C02 | F01 | 116.7° | 119.9° |
| C02 | C07 | H071 | 120.2° | 120.0° |
| C21 | C20 | H202 | 109.8° | 111.1° |
| C21 | C20 | H201 | 109.8° | 111.0° |
| C20 | C21 | H212 | 113.4° | 110.7° |
| C20 | C21 | H211 | 113.3° | 110.7° |
| H202 | C20 | H201 | 109.5° | 110.9° |
| H212 | C21 | H211 | 109.5° | 110.6° |
| H222 | C22 | H221 | 109.4° | 109.9° |
| H192 | C19 | H191 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 3.3° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.5° |
| C13 | C12 | C11 | H111 | 176.7° | 180.0° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 4.3° | 0.1° |
| C12 | C11 | C10 | C08 | 179.3° | 179.7° |
| C11 | C12 | C13 | H131 | 178.7° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 179.5° |
| C13 | C14 | C15 | C10 | 1.4° | 0.5° |
| C13 | C14 | C15 | C16 | 179.3° | 179.5° |
| C14 | C13 | C12 | H121 | 178.8° | 180.0° |
| C11 | C10 | C15 | C14 | 3.4° | 0.2° |
| C11 | C10 | C08 | O09 | 67.4° | 75.2° |
| C11 | C10 | C15 | C08 | 176.6° | 179.8° |
| C11 | C10 | C15 | C16 | 178.8° | 179.8° |
| C11 | C10 | C08 | C05 | 114.0° | 104.9° |
| C10 | C11 | C12 | H121 | 176.7° | 179.7° |
| C14 | C15 | C10 | C16 | 177.8° | 180.0° |
| C14 | C15 | C10 | C08 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 124.2° | 141.7° |
| C14 | C15 | C16 | N18 | 56.1° | 38.3° |
| C15 | C14 | C13 | H131 | 179.7° | 180.0° |
| O09 | C08 | C10 | C15 | 116.1° | 104.6° |
| O09 | C08 | C10 | C05 | 178.6° | 179.9° |
| O09 | C08 | C05 | C06 | 32.2° | 5.5° |
| O09 | C08 | C05 | C04 | 150.5° | 174.7° |
| C15 | C10 | C08 | C05 | 62.4° | 75.3° |
| C10 | C15 | C16 | O17 | 53.7° | 38.3° |
| C10 | C15 | C16 | N18 | 126.0° | 141.7° |
| C15 | C10 | C11 | H111 | 175.8° | 180.0° |
| C10 | C15 | C14 | H141 | 178.6° | 180.0° |
| C08 | C10 | C15 | C16 | 2.2° | 0.0° |
| C10 | C08 | C05 | C06 | 146.3° | 174.5° |
| C10 | C08 | C05 | C04 | 30.9° | 5.3° |
| C08 | C10 | C11 | H111 | 0.7° | 0.2° |
| C15 | C16 | O17 | N18 | 179.7° | 180.0° |
| C15 | C16 | N18 | C22 | 2.8° | 175.2° |
| C15 | C16 | N18 | C19 | 175.7° | 4.7° |
| C16 | C15 | C14 | H141 | 0.7° | 0.0° |
| C08 | C05 | C06 | C04 | 177.2° | 179.8° |
| C08 | C05 | C06 | C07 | 179.9° | 180.0° |
| C08 | C05 | C04 | C03 | 179.6° | 179.8° |
| C08 | C05 | C04 | H041 | 0.4° | 0.1° |
| C08 | C05 | C06 | H061 | 0.1° | 0.2° |
| O17 | C16 | N18 | C22 | 176.9° | 4.8° |
| O17 | C16 | N18 | C19 | 4.7° | 175.3° |
| C16 | N18 | C22 | C19 | 178.8° | 179.9° |
| C16 | N18 | C22 | C21 | 144.2° | 179.0° |
| C16 | N18 | C19 | C20 | 167.3° | 156.0° |
| C16 | N18 | C22 | H222 | 24.8° | 59.6° |
| C16 | N18 | C22 | H221 | 96.4° | 61.5° |
| C16 | N18 | C19 | H192 | 72.8° | 85.3° |
| C16 | N18 | C19 | H191 | 47.4° | 37.1° |
| C05 | C06 | C07 | H061 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 3.2° | 0.1° |
| C05 | C06 | C07 | C02 | 1.8° | 0.6° |
| C06 | C05 | C04 | H041 | 176.8° | 180.0° |
| C05 | C06 | C07 | H071 | 178.3° | 180.0° |
| C04 | C05 | C06 | C07 | 2.8° | 0.2° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 2.4° | 0.0° |
| C05 | C04 | C03 | H031 | 177.6° | 179.9° |
| C04 | C05 | C06 | H061 | 177.2° | 180.0° |
| N18 | C22 | C21 | H222 | 119.5° | 119.4° |
| N18 | C22 | C21 | H221 | 119.4° | 119.6° |
| C22 | N18 | C19 | C20 | 14.0° | 24.1° |
| N18 | C22 | C21 | C20 | 44.3° | 22.2° |
| N18 | C22 | C21 | H212 | 72.9° | 140.6° |
| N18 | C22 | C21 | H211 | 161.5° | 96.3° |
| N18 | C22 | H222 | H221 | 121.7° | 121.2° |
| C22 | N18 | C19 | H192 | 105.9° | 94.7° |
| C22 | N18 | C19 | H191 | 133.9° | 142.9° |
| C19 | N18 | C22 | C21 | 37.0° | 1.1° |
| N18 | C19 | C20 | H192 | 119.9° | 118.8° |
| N18 | C19 | C20 | H191 | 119.9° | 119.0° |
| N18 | C19 | C20 | C21 | 16.6° | 37.0° |
| N18 | C19 | C20 | H202 | 103.2° | 155.1° |
| N18 | C19 | C20 | H201 | 136.5° | 81.1° |
| C19 | N18 | C22 | H222 | 156.5° | 120.5° |
| C19 | N18 | C22 | H221 | 82.4° | 118.5° |
| N18 | C19 | H192 | H191 | 120.3° | 122.5° |
| C06 | C07 | C02 | C03 | 1.1° | 0.6° |
| C06 | C07 | C02 | H071 | 180.0° | 179.4° |
| C06 | C07 | C02 | F01 | 179.4° | 179.8° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 1.5° | 0.3° |
| C04 | C03 | C02 | F01 | 179.6° | 179.9° |
| C22 | C21 | C20 | C19 | 34.6° | 35.5° |
| C22 | C21 | C20 | H212 | 117.2° | 118.4° |
| C22 | C21 | C20 | H211 | 117.2° | 118.6° |
| C22 | C21 | C20 | H202 | 85.2° | 153.6° |
| C22 | C21 | C20 | H201 | 154.4° | 82.6° |
| C22 | C21 | H212 | H211 | 127.6° | 123.3° |
| C21 | C22 | H222 | H221 | 121.7° | 121.1° |
| C19 | C20 | C21 | H202 | 119.8° | 118.1° |
| C19 | C20 | C21 | H201 | 119.8° | 118.1° |
| C19 | C20 | H202 | H201 | 120.5° | 123.8° |
| C19 | C20 | C21 | H212 | 82.6° | 153.9° |
| C19 | C20 | C21 | H211 | 151.8° | 83.1° |
| C20 | C19 | H192 | H191 | 120.4° | 122.2° |
| C03 | C02 | C07 | F01 | 178.2° | 179.6° |
| C02 | C03 | C04 | H041 | 177.6° | 179.9° |
| C03 | C02 | C07 | H071 | 178.9° | 180.0° |
| C07 | C02 | C03 | H031 | 178.6° | 179.8° |
| C02 | C07 | C06 | H061 | 178.2° | 179.7° |
| C21 | C20 | H202 | H201 | 120.5° | 123.9° |
| C20 | C21 | H212 | H211 | 127.7° | 123.2° |
| C20 | C21 | C22 | H222 | 163.8° | 97.2° |
| C20 | C21 | C22 | H221 | 75.1° | 141.8° |
| C21 | C20 | C19 | H192 | 136.5° | 81.9° |
| C21 | C20 | C19 | H191 | 103.2° | 155.9° |
| F01 | C02 | C03 | H031 | 0.4° | 0.1° |
| F01 | C02 | C07 | H071 | 0.6° | 0.3° |
| H131 | C13 | C12 | H121 | 1.3° | 0.5° |
| H131 | C13 | C14 | H141 | 0.3° | 0.5° |
| H202 | C20 | C21 | H212 | 157.6° | 88.1° |
| H202 | C20 | C21 | H211 | 32.0° | 35.0° |
| H202 | C20 | C19 | H192 | 16.7° | 36.3° |
| H202 | C20 | C19 | H191 | 137.0° | 85.9° |
| H201 | C20 | C21 | H212 | 37.3° | 35.8° |
| H201 | C20 | C21 | H211 | 88.4° | 158.9° |
| H201 | C20 | C19 | H192 | 103.7° | 160.1° |
| H201 | C20 | C19 | H191 | 16.6° | 37.8° |
| H212 | C21 | C22 | H222 | 46.6° | 21.2° |
| H212 | C21 | C22 | H221 | 167.7° | 99.8° |
| H211 | C21 | C22 | H222 | 79.0° | 144.3° |
| H211 | C21 | C22 | H221 | 42.1° | 23.3° |
| H031 | C03 | C04 | H041 | 2.4° | 0.0° |
| H061 | C06 | C07 | H071 | 1.8° | 0.3° |
| H111 | C11 | C12 | H121 | 3.2° | 0.2° |
