A1BUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.20Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.55Å | |
| C15 | N14 | sing | 1.35Å | 1.46Å | |
| N14 | C13 | sing | 1.47Å | 1.50Å | |
| N14 | C09 | sing | 1.47Å | 1.50Å | |
| O07 | C08 | sing | 1.44Å | 1.33Å | |
| O07 | C06 | sing | 1.44Å | 1.64Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C08 | C04 | sing | 1.54Å | 1.61Å | |
| C09 | C02 | sing | 1.51Å | 1.59Å | |
| C09 | C10 | sing | 1.53Å | 1.50Å | |
| O03 | C02 | sing | 1.34Å | 1.43Å | |
| O03 | C04 | sing | 1.45Å | 1.42Å | |
| C06 | C05 | sing | 1.55Å | 1.36Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C12 | C11 | sing | 1.53Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C04 | C05 | sing | 1.54Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 118.3° | 120.1° |
| C19 | C20 | C21 | 121.4° | 120.3° |
| C19 | C20 | H201 | 119.3° | 119.9° |
| C20 | C19 | H191 | 120.8° | 120.0° |
| C19 | C18 | C17 | 121.0° | 119.9° |
| C19 | C18 | H181 | 119.5° | 120.1° |
| C18 | C19 | H191 | 120.8° | 119.9° |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C21 | C20 | H201 | 119.3° | 119.8° |
| C20 | C21 | H211 | 119.7° | 119.9° |
| C18 | C17 | C22 | 120.4° | 119.7° |
| C18 | C17 | C15 | 109.9° | 120.2° |
| C17 | C18 | H181 | 119.5° | 120.1° |
| O16 | C15 | C17 | 122.6° | 120.0° |
| O16 | C15 | N14 | 118.7° | 120.0° |
| C21 | C22 | C17 | 118.2° | 119.9° |
| C22 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | H221 | 120.9° | 120.1° |
| C22 | C17 | C15 | 129.5° | 120.2° |
| C17 | C22 | H221 | 120.9° | 120.0° |
| C17 | C15 | N14 | 117.5° | 120.0° |
| C15 | N14 | C13 | 125.2° | 120.6° |
| C15 | N14 | C09 | 129.2° | 120.7° |
| C13 | N14 | C09 | 105.0° | 118.7° |
| N14 | C13 | C12 | 114.4° | 108.7° |
| N14 | C13 | H132 | 108.2° | 109.6° |
| N14 | C13 | H131 | 108.2° | 109.7° |
| N14 | C09 | C02 | 97.4° | 109.5° |
| N14 | C09 | C10 | 108.6° | 108.8° |
| N14 | C09 | H091 | 109.7° | 109.7° |
| C08 | O07 | C06 | 102.4° | 105.3° |
| O07 | C08 | C04 | 98.2° | 104.8° |
| O07 | C08 | H081 | 112.2° | 110.3° |
| O07 | C08 | H082 | 112.2° | 110.5° |
| O07 | C06 | C05 | 108.0° | 104.8° |
| O07 | C06 | H061 | 109.8° | 110.4° |
| O07 | C06 | H062 | 109.8° | 110.5° |
| C13 | C12 | C11 | 120.0° | 109.3° |
| C12 | C13 | H132 | 108.2° | 109.6° |
| C12 | C13 | H131 | 108.2° | 109.6° |
| C13 | C12 | H122 | 106.8° | 109.5° |
| C13 | C12 | H121 | 106.8° | 109.5° |
| C08 | C04 | O03 | 102.8° | 110.6° |
| C08 | C04 | C05 | 107.1° | 104.1° |
| C08 | C04 | H041 | 110.1° | 110.5° |
| C04 | C08 | H081 | 112.2° | 110.4° |
| C04 | C08 | H082 | 112.2° | 110.4° |
| C02 | C09 | C10 | 122.0° | 109.6° |
| C09 | C02 | O03 | 124.7° | 120.0° |
| C09 | C02 | O01 | 123.8° | 120.0° |
| C02 | C09 | H091 | 108.6° | 109.6° |
| C09 | C10 | C11 | 113.2° | 109.3° |
| C09 | C10 | H101 | 108.5° | 109.5° |
| C09 | C10 | H102 | 108.5° | 109.5° |
| C10 | C09 | H091 | 109.6° | 109.6° |
| C02 | O03 | C04 | 106.8° | 117.0° |
| O03 | C02 | O01 | 111.5° | 120.0° |
| O03 | C04 | C05 | 112.0° | 110.5° |
| O03 | C04 | H041 | 112.9° | 110.4° |
| C06 | C05 | C04 | 102.9° | 104.1° |
| C06 | C05 | H052 | 111.1° | 110.5° |
| C06 | C05 | H051 | 111.1° | 110.6° |
| C05 | C06 | H061 | 109.8° | 110.3° |
| C05 | C06 | H062 | 109.8° | 110.4° |
| C12 | C11 | C10 | 116.7° | 109.6° |
| C12 | C11 | H112 | 107.6° | 109.5° |
| C12 | C11 | H111 | 107.6° | 109.5° |
| C11 | C12 | H122 | 106.8° | 109.5° |
| C11 | C12 | H121 | 106.8° | 109.5° |
| C11 | C10 | H101 | 108.6° | 109.5° |
| C11 | C10 | H102 | 108.6° | 109.5° |
| C10 | C11 | H112 | 107.6° | 109.5° |
| C10 | C11 | H111 | 107.6° | 109.4° |
| C05 | C04 | H041 | 111.5° | 110.5° |
| C04 | C05 | H052 | 111.1° | 110.5° |
| C04 | C05 | H051 | 111.1° | 110.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.6° |
| H052 | C05 | H051 | 109.5° | 110.4° |
| H061 | C06 | H062 | 109.5° | 110.4° |
| H081 | C08 | H082 | 109.5° | 110.3° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C19 | C20 | C21 | H201 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 1.3° | 0.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.5° |
| C19 | C20 | C21 | H211 | 179.4° | 179.5° |
| C20 | C19 | C18 | H181 | 178.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.2° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 2.6° | 0.0° |
| C19 | C18 | C17 | C15 | 178.4° | 179.7° |
| C18 | C19 | C20 | H201 | 179.6° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 1.8° | 0.6° |
| C20 | C21 | C22 | H221 | 178.2° | 179.5° |
| C21 | C20 | C19 | H191 | 179.7° | 179.9° |
| C18 | C17 | C15 | O16 | 54.1° | 64.2° |
| C18 | C17 | C22 | C21 | 2.8° | 0.3° |
| C18 | C17 | C22 | C15 | 174.9° | 179.7° |
| C18 | C17 | C15 | N14 | 113.4° | 115.8° |
| C18 | C17 | C22 | H221 | 177.2° | 179.7° |
| C17 | C18 | C19 | H191 | 178.7° | 179.8° |
| O16 | C15 | C17 | C22 | 130.6° | 115.5° |
| O16 | C15 | C17 | N14 | 167.5° | 179.9° |
| O16 | C15 | N14 | C13 | 9.2° | 176.9° |
| O16 | C15 | N14 | C09 | 178.5° | 3.1° |
| C21 | C22 | C17 | H221 | 180.0° | 180.0° |
| C21 | C22 | C17 | C15 | 177.7° | 180.0° |
| C22 | C21 | C20 | H201 | 179.4° | 180.0° |
| C22 | C17 | C15 | N14 | 61.9° | 64.6° |
| C17 | C22 | C21 | H211 | 178.2° | 179.4° |
| C22 | C17 | C18 | H181 | 177.4° | 180.0° |
| C17 | C15 | N14 | C13 | 177.2° | 3.0° |
| C17 | C15 | N14 | C09 | 13.5° | 177.0° |
| C15 | C17 | C22 | H221 | 2.3° | 0.1° |
| C15 | C17 | C18 | H181 | 1.6° | 0.3° |
| C15 | N14 | C13 | C09 | 171.4° | 180.0° |
| C15 | N14 | C13 | C12 | 145.7° | 126.4° |
| C15 | N14 | C09 | C02 | 117.0° | 6.6° |
| C15 | N14 | C09 | C10 | 115.5° | 126.4° |
| C15 | N14 | C13 | H132 | 93.6° | 113.8° |
| C15 | N14 | C13 | H131 | 24.9° | 6.6° |
| C15 | N14 | C09 | H091 | 4.2° | 113.7° |
| N14 | C13 | C12 | H132 | 120.7° | 119.8° |
| N14 | C13 | C12 | H131 | 120.7° | 119.9° |
| C13 | N14 | C09 | C02 | 53.9° | 173.4° |
| C13 | N14 | C09 | C10 | 73.5° | 53.7° |
| N14 | C13 | C12 | C11 | 0.8° | 54.6° |
| N14 | C13 | H132 | H131 | 117.7° | 120.5° |
| C13 | N14 | C09 | H091 | 166.7° | 66.2° |
| N14 | C13 | C12 | H122 | 122.3° | 65.4° |
| N14 | C13 | C12 | H121 | 120.6° | 174.6° |
| C09 | N14 | C13 | C12 | 42.9° | 53.6° |
| N14 | C09 | C02 | C10 | 117.5° | 119.3° |
| N14 | C09 | C02 | H091 | 113.7° | 120.4° |
| N14 | C09 | C10 | H091 | 119.8° | 119.9° |
| N14 | C09 | C02 | O03 | 84.9° | 114.9° |
| N14 | C09 | C02 | O01 | 92.3° | 65.1° |
| N14 | C09 | C10 | C11 | 60.1° | 54.6° |
| N14 | C09 | C10 | H101 | 60.4° | 174.6° |
| N14 | C09 | C10 | H102 | 179.3° | 65.3° |
| C09 | N14 | C13 | H132 | 77.8° | 66.1° |
| C09 | N14 | C13 | H131 | 163.6° | 173.4° |
| O07 | C08 | C04 | H081 | 118.1° | 118.8° |
| O07 | C08 | C04 | H082 | 118.1° | 119.0° |
| O07 | C08 | C04 | O03 | 78.5° | 94.8° |
| C08 | O07 | C06 | C05 | 40.1° | 40.5° |
| O07 | C08 | C04 | C05 | 39.6° | 23.9° |
| O07 | C08 | C04 | H041 | 161.0° | 142.6° |
| C08 | O07 | C06 | H061 | 79.6° | 159.3° |
| C08 | O07 | C06 | H062 | 159.9° | 78.4° |
| O07 | C08 | H081 | H082 | 125.3° | 122.3° |
| C06 | O07 | C08 | C04 | 43.3° | 40.5° |
| O07 | C06 | C05 | H061 | 119.8° | 118.8° |
| O07 | C06 | C05 | H062 | 119.8° | 119.0° |
| O07 | C06 | C05 | C04 | 12.0° | 24.0° |
| O07 | C06 | C05 | H052 | 131.0° | 94.7° |
| O07 | C06 | C05 | H051 | 106.9° | 142.7° |
| O07 | C06 | H061 | H062 | 120.7° | 122.5° |
| C06 | O07 | C08 | H081 | 161.4° | 78.3° |
| C06 | O07 | C08 | H082 | 74.8° | 159.4° |
| C13 | C12 | C11 | H122 | 121.5° | 120.0° |
| C13 | C12 | C11 | H121 | 121.4° | 119.9° |
| C13 | C12 | C11 | C10 | 14.9° | 61.4° |
| C12 | C13 | H132 | H131 | 117.8° | 120.3° |
| C13 | C12 | C11 | H112 | 135.9° | 58.7° |
| C13 | C12 | C11 | H111 | 106.2° | 178.6° |
| C13 | C12 | H122 | H121 | 115.2° | 120.0° |
| C08 | C04 | O03 | C02 | 98.8° | 95.3° |
| C08 | C04 | O03 | C05 | 114.7° | 114.7° |
| C08 | C04 | O03 | H041 | 118.6° | 122.7° |
| C08 | C04 | C05 | C06 | 14.0° | 0.0° |
| C08 | C04 | C05 | H041 | 120.5° | 118.7° |
| C08 | C04 | C05 | H052 | 104.9° | 118.6° |
| C08 | C04 | C05 | H051 | 133.0° | 118.8° |
| C04 | C08 | H081 | H082 | 125.3° | 122.3° |
| C02 | C09 | C10 | H091 | 128.4° | 120.3° |
| C09 | C02 | O03 | O01 | 177.5° | 179.9° |
| C09 | C02 | O03 | C04 | 91.9° | 180.0° |
| C02 | C09 | C10 | C11 | 51.7° | 174.4° |
| C02 | C09 | C10 | H101 | 172.2° | 65.7° |
| C02 | C09 | C10 | H102 | 68.9° | 54.4° |
| C10 | C09 | C02 | O03 | 157.6° | 125.8° |
| C10 | C09 | C02 | O01 | 25.2° | 54.1° |
| C09 | C10 | C11 | C12 | 14.2° | 61.4° |
| C09 | C10 | C11 | H101 | 120.5° | 119.9° |
| C09 | C10 | C11 | H102 | 120.6° | 120.0° |
| C09 | C10 | H101 | H102 | 118.3° | 120.1° |
| C09 | C10 | C11 | H112 | 106.8° | 58.7° |
| C09 | C10 | C11 | H111 | 135.3° | 178.6° |
| C02 | O03 | C04 | C05 | 146.5° | 150.0° |
| C02 | O03 | C04 | H041 | 19.8° | 27.4° |
| O03 | C02 | C09 | H091 | 28.8° | 5.5° |
| O03 | C04 | C05 | C06 | 98.0° | 118.8° |
| C04 | O03 | C02 | O01 | 90.6° | 0.0° |
| O03 | C04 | C05 | H041 | 127.5° | 122.6° |
| O03 | C04 | C05 | H052 | 143.1° | 0.1° |
| O03 | C04 | C05 | H051 | 21.0° | 122.5° |
| O03 | C04 | C08 | H081 | 39.6° | 146.4° |
| O03 | C04 | C08 | H082 | 163.4° | 24.2° |
| C06 | C05 | C04 | H052 | 119.0° | 118.7° |
| C06 | C05 | C04 | H051 | 118.9° | 118.7° |
| C06 | C05 | C04 | H041 | 134.5° | 118.6° |
| C06 | C05 | H052 | H051 | 123.0° | 122.7° |
| C05 | C06 | H061 | H062 | 120.7° | 122.2° |
| O01 | C02 | C09 | H091 | 154.0° | 174.5° |
| C12 | C11 | C10 | H112 | 121.0° | 120.1° |
| C12 | C11 | C10 | H111 | 121.0° | 120.1° |
| C12 | C11 | C10 | H101 | 106.3° | 178.7° |
| C12 | C11 | C10 | H102 | 134.8° | 58.6° |
| C11 | C12 | C13 | H132 | 119.9° | 65.1° |
| C11 | C12 | C13 | H131 | 121.5° | 174.5° |
| C12 | C11 | H112 | H111 | 116.7° | 120.0° |
| C11 | C12 | H122 | H121 | 115.3° | 120.1° |
| C11 | C10 | H101 | H102 | 118.4° | 120.1° |
| C11 | C10 | C09 | H091 | 179.9° | 65.3° |
| C10 | C11 | H112 | H111 | 116.7° | 119.9° |
| C10 | C11 | C12 | H122 | 106.6° | 58.6° |
| C10 | C11 | C12 | H121 | 136.3° | 178.7° |
| C04 | C05 | H052 | H051 | 123.1° | 122.7° |
| C04 | C05 | C06 | H061 | 107.7° | 142.8° |
| C04 | C05 | C06 | H062 | 131.8° | 95.0° |
| C05 | C04 | C08 | H081 | 157.8° | 94.9° |
| C05 | C04 | C08 | H082 | 78.5° | 142.9° |
| H101 | C10 | C09 | H091 | 59.4° | 54.7° |
| H101 | C10 | C11 | H112 | 132.7° | 61.3° |
| H101 | C10 | C11 | H111 | 14.7° | 58.6° |
| H102 | C10 | C09 | H091 | 59.5° | 174.8° |
| H102 | C10 | C11 | H112 | 13.8° | 178.7° |
| H102 | C10 | C11 | H111 | 104.2° | 61.5° |
| H132 | C13 | C12 | H122 | 1.6° | 174.9° |
| H132 | C13 | C12 | H121 | 118.6° | 54.8° |
| H131 | C13 | C12 | H122 | 117.0° | 54.5° |
| H131 | C13 | C12 | H121 | 0.1° | 65.5° |
| H201 | C20 | C21 | H211 | 0.6° | 0.0° |
| H201 | C20 | C19 | H191 | 0.4° | 0.5° |
| H211 | C21 | C22 | H221 | 1.8° | 0.5° |
| H041 | C04 | C05 | H052 | 15.6° | 122.7° |
| H041 | C04 | C05 | H051 | 106.6° | 0.1° |
| H041 | C04 | C08 | H081 | 80.9° | 23.8° |
| H041 | C04 | C08 | H082 | 42.9° | 98.4° |
| H052 | C05 | C06 | H061 | 11.2° | 24.1° |
| H052 | C05 | C06 | H062 | 109.2° | 146.3° |
| H051 | C05 | C06 | H061 | 133.3° | 98.5° |
| H051 | C05 | C06 | H062 | 12.9° | 23.7° |
| H112 | C11 | C12 | H122 | 14.4° | 178.7° |
| H112 | C11 | C12 | H121 | 102.6° | 61.2° |
| H111 | C11 | C12 | H122 | 132.3° | 61.4° |
| H111 | C11 | C12 | H121 | 15.3° | 58.7° |
| H181 | C18 | C19 | H191 | 1.3° | 0.1° |
