A1BUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.17Å | |
| C10 | C08 | sing | 1.48Å | 1.51Å | |
| C10 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C05 | sing | 1.48Å | 1.53Å | |
| C15 | C16 | sing | 1.48Å | 1.53Å | |
| C16 | N18 | sing | 1.35Å | 1.47Å | |
| C16 | O17 | doub | 1.21Å | 1.18Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.50Å | |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.55Å | 1.60Å | |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | O22 | sing | 1.44Å | 1.31Å | |
| C07 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.54Å | 1.38Å | |
| C02 | F01 | sing | 1.35Å | 1.37Å | |
| O22 | C21 | sing | 1.44Å | 1.63Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | 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 | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.6° | 120.4° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C12 | C11 | H111 | 120.4° | 120.0° |
| C11 | C12 | H121 | 119.7° | 119.8° |
| C12 | C13 | C14 | 120.5° | 120.4° |
| C12 | C13 | H131 | 119.8° | 119.8° |
| C13 | C12 | H121 | 119.7° | 119.8° |
| C11 | C10 | C08 | 116.9° | 120.2° |
| C11 | C10 | C15 | 119.6° | 119.6° |
| C10 | C11 | H111 | 120.4° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | H131 | 119.7° | 119.8° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| O09 | C08 | C10 | 122.4° | 120.0° |
| O09 | C08 | C05 | 120.7° | 120.0° |
| C08 | C10 | C15 | 123.4° | 120.2° |
| C10 | C08 | C05 | 116.8° | 120.0° |
| C10 | C15 | C14 | 120.5° | 119.6° |
| C10 | C15 | C16 | 126.4° | 120.2° |
| C14 | C15 | C16 | 112.9° | 120.2° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C08 | C05 | C04 | 116.3° | 120.1° |
| C08 | C05 | C06 | 121.5° | 120.2° |
| C15 | C16 | N18 | 126.5° | 120.0° |
| C15 | C16 | O17 | 113.3° | 120.0° |
| N18 | C16 | O17 | 120.2° | 120.0° |
| C16 | N18 | C19 | 116.7° | 120.0° |
| C16 | N18 | H181 | 121.6° | 120.0° |
| C04 | C05 | C06 | 122.2° | 119.7° |
| C05 | C04 | C03 | 118.9° | 119.9° |
| C05 | C04 | H041 | 120.5° | 120.0° |
| C05 | C06 | C07 | 118.6° | 119.9° |
| C05 | C06 | H061 | 120.7° | 120.0° |
| N18 | C19 | C23 | 108.4° | 110.9° |
| N18 | C19 | C20 | 110.1° | 110.9° |
| N18 | C19 | H191 | 111.0° | 110.8° |
| C19 | N18 | H181 | 121.6° | 120.0° |
| C04 | C03 | C02 | 119.2° | 120.1° |
| C04 | C03 | H031 | 120.4° | 119.9° |
| C03 | C04 | H041 | 120.6° | 120.1° |
| C06 | C07 | C02 | 119.5° | 120.2° |
| C07 | C06 | H061 | 120.7° | 120.1° |
| C06 | C07 | H071 | 120.2° | 119.9° |
| C23 | C19 | C20 | 107.1° | 102.1° |
| C19 | C23 | O22 | 105.4° | 103.5° |
| C23 | C19 | H191 | 109.6° | 111.0° |
| C19 | C23 | H231 | 110.5° | 110.6° |
| C19 | C23 | H232 | 110.5° | 110.6° |
| C19 | C20 | C21 | 108.4° | 104.2° |
| C19 | C20 | H201 | 109.7° | 110.5° |
| C19 | C20 | H202 | 109.7° | 110.6° |
| C20 | C19 | H191 | 110.6° | 110.9° |
| C03 | C02 | C07 | 121.6° | 120.2° |
| C03 | C02 | F01 | 116.0° | 119.8° |
| C02 | C03 | H031 | 120.4° | 119.9° |
| C23 | O22 | C21 | 112.2° | 107.0° |
| O22 | C23 | H231 | 110.5° | 110.7° |
| O22 | C23 | H232 | 110.5° | 110.6° |
| C07 | C02 | F01 | 122.3° | 119.9° |
| C02 | C07 | H071 | 120.3° | 119.9° |
| C20 | C21 | O22 | 105.8° | 107.3° |
| C21 | C20 | H201 | 109.8° | 110.5° |
| C21 | C20 | H202 | 109.7° | 110.5° |
| C20 | C21 | H211 | 110.4° | 109.9° |
| C20 | C21 | H212 | 110.4° | 109.8° |
| O22 | C21 | H211 | 110.4° | 109.9° |
| O22 | C21 | H212 | 110.4° | 110.0° |
| H201 | C20 | H202 | 109.5° | 110.5° |
| H211 | C21 | H212 | 109.5° | 109.9° |
| H231 | C23 | H232 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C10 | C08 | 179.3° | 180.0° |
| C12 | C11 | C10 | C15 | 1.7° | 0.2° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.7° | 0.2° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 179.3° | 180.0° |
| C11 | C10 | C08 | O09 | 41.5° | 76.2° |
| C11 | C10 | C08 | C15 | 178.9° | 179.8° |
| C11 | C10 | C15 | C14 | 2.8° | 0.2° |
| C11 | C10 | C08 | C05 | 139.2° | 103.7° |
| C11 | C10 | C15 | C16 | 177.6° | 179.7° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C13 | C14 | C15 | C10 | 2.3° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 177.7° | 180.0° |
| C14 | C13 | C12 | H121 | 179.6° | 179.7° |
| O09 | C08 | C10 | C05 | 179.3° | 179.9° |
| O09 | C08 | C10 | C15 | 137.3° | 103.5° |
| O09 | C08 | C05 | C04 | 44.1° | 6.3° |
| O09 | C08 | C05 | C06 | 138.1° | 173.6° |
| C08 | C10 | C15 | C14 | 178.3° | 180.0° |
| C08 | C10 | C15 | C16 | 3.6° | 0.0° |
| C10 | C08 | C05 | C04 | 135.2° | 173.7° |
| C10 | C08 | C05 | C06 | 42.6° | 6.3° |
| C08 | C10 | C11 | H111 | 0.7° | 0.0° |
| C10 | C15 | C14 | C16 | 175.4° | 180.0° |
| C15 | C10 | C08 | C05 | 41.9° | 76.5° |
| C10 | C15 | C16 | N18 | 82.3° | 178.0° |
| C10 | C15 | C16 | O17 | 101.2° | 2.0° |
| C15 | C10 | C11 | H111 | 178.2° | 179.7° |
| C10 | C15 | C14 | H141 | 177.7° | 179.7° |
| C14 | C15 | C16 | N18 | 102.6° | 2.0° |
| C14 | C15 | C16 | O17 | 74.0° | 178.0° |
| C15 | C14 | C13 | H131 | 179.4° | 180.0° |
| C08 | C05 | C04 | C06 | 177.8° | 179.9° |
| C08 | C05 | C04 | C03 | 178.6° | 180.0° |
| C08 | C05 | C06 | C07 | 178.1° | 179.8° |
| C08 | C05 | C04 | H041 | 1.4° | 0.0° |
| C08 | C05 | C06 | H061 | 1.9° | 0.0° |
| C15 | C16 | N18 | O17 | 176.4° | 180.0° |
| C15 | C16 | N18 | C19 | 178.0° | 180.0° |
| C16 | C15 | C14 | H141 | 2.3° | 0.3° |
| C15 | C16 | N18 | H181 | 2.0° | 0.0° |
| C16 | N18 | C19 | H181 | 180.0° | 180.0° |
| C16 | N18 | C19 | C23 | 52.1° | 86.5° |
| C16 | N18 | C19 | C20 | 64.8° | 160.8° |
| C16 | N18 | C19 | H191 | 172.4° | 37.2° |
| O17 | C16 | N18 | C19 | 1.7° | 0.0° |
| O17 | C16 | N18 | H181 | 178.3° | 180.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.3° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C05 | C04 | C03 | H031 | 179.2° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 179.7° |
| C05 | C06 | C07 | C02 | 0.0° | 0.5° |
| C06 | C05 | C04 | H041 | 179.1° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| N18 | C19 | C23 | C20 | 118.8° | 118.2° |
| N18 | C19 | C23 | H191 | 121.2° | 123.6° |
| N18 | C19 | C20 | H191 | 123.0° | 123.5° |
| N18 | C19 | C23 | O22 | 125.6° | 81.2° |
| N18 | C19 | C20 | C21 | 128.7° | 97.4° |
| N18 | C19 | C20 | H201 | 111.5° | 21.3° |
| N18 | C19 | C20 | H202 | 8.8° | 143.9° |
| N18 | C19 | C23 | H231 | 6.2° | 37.3° |
| N18 | C19 | C23 | H232 | 115.1° | 160.3° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 0.3° | 0.3° |
| C04 | C03 | C02 | F01 | 179.9° | 180.0° |
| C06 | C07 | C02 | C03 | 0.1° | 0.5° |
| C06 | C07 | C02 | H071 | 180.0° | 179.5° |
| C06 | C07 | C02 | F01 | 179.7° | 179.7° |
| C23 | C19 | C20 | H191 | 119.3° | 118.3° |
| C19 | C23 | O22 | H231 | 119.4° | 118.5° |
| C19 | C23 | O22 | H232 | 119.4° | 118.5° |
| C23 | C19 | C20 | C21 | 11.0° | 20.8° |
| C19 | C23 | O22 | C21 | 0.6° | 40.0° |
| C23 | C19 | C20 | H201 | 130.8° | 139.5° |
| C23 | C19 | C20 | H202 | 108.8° | 97.9° |
| C19 | C23 | H231 | H232 | 121.9° | 122.9° |
| C23 | C19 | N18 | H181 | 127.9° | 93.5° |
| C20 | C19 | C23 | O22 | 6.8° | 36.9° |
| C19 | C20 | C21 | H201 | 119.8° | 118.7° |
| C19 | C20 | C21 | H202 | 119.8° | 118.8° |
| C19 | C20 | C21 | O22 | 10.2° | 2.1° |
| C19 | C20 | H201 | H202 | 120.5° | 122.7° |
| C19 | C20 | C21 | H211 | 109.2° | 117.3° |
| C19 | C20 | C21 | H212 | 129.7° | 121.6° |
| C20 | C19 | C23 | H231 | 112.6° | 155.5° |
| C20 | C19 | C23 | H232 | 126.1° | 81.5° |
| C20 | C19 | N18 | H181 | 115.2° | 19.2° |
| C03 | C02 | C07 | F01 | 179.7° | 179.8° |
| C02 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C02 | C07 | H071 | 179.9° | 180.0° |
| C23 | O22 | C21 | C20 | 6.3° | 26.5° |
| C23 | O22 | C21 | H211 | 113.1° | 92.9° |
| C23 | O22 | C21 | H212 | 125.7° | 145.9° |
| O22 | C23 | C19 | H191 | 113.2° | 155.2° |
| O22 | C23 | H231 | H232 | 121.9° | 123.0° |
| C07 | C02 | C03 | H031 | 179.7° | 179.8° |
| C02 | C07 | C06 | H061 | 180.0° | 179.8° |
| C20 | C21 | O22 | H211 | 119.4° | 119.4° |
| C20 | C21 | O22 | H212 | 119.4° | 119.4° |
| C21 | C20 | H201 | H202 | 120.5° | 122.5° |
| C20 | C21 | H211 | H212 | 121.7° | 121.0° |
| C21 | C20 | C19 | H191 | 108.3° | 139.1° |
| F01 | C02 | C03 | H031 | 0.1° | 0.0° |
| F01 | C02 | C07 | H071 | 0.4° | 0.2° |
| O22 | C21 | C20 | H201 | 130.1° | 116.6° |
| O22 | C21 | C20 | H202 | 109.6° | 120.8° |
| O22 | C21 | H211 | H212 | 121.7° | 121.2° |
| C21 | O22 | C23 | H231 | 118.7° | 158.6° |
| C21 | O22 | C23 | H232 | 120.0° | 78.4° |
| H131 | C13 | C12 | H121 | 0.4° | 0.1° |
| H131 | C13 | C14 | H141 | 0.6° | 0.2° |
| H201 | C20 | C21 | H211 | 10.7° | 124.0° |
| H201 | C20 | C21 | H212 | 110.5° | 2.9° |
| H201 | C20 | C19 | H191 | 11.5° | 102.2° |
| H202 | C20 | C21 | H211 | 131.0° | 1.4° |
| H202 | C20 | C21 | H212 | 9.9° | 119.7° |
| H202 | C20 | C19 | H191 | 131.9° | 20.4° |
| H031 | C03 | C04 | H041 | 0.8° | 0.1° |
| H061 | C06 | C07 | H071 | 0.1° | 0.2° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
| H191 | C19 | C23 | H231 | 127.4° | 86.2° |
| H191 | C19 | C23 | H232 | 6.1° | 36.7° |
| H191 | C19 | N18 | H181 | 7.6° | 142.8° |
