A1ABL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.39Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.50Å | |
| C03 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.38Å | |
| O09 | C10 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | O13 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 106.9° | 109.5° |
| O01 | C02 | H021 | 110.1° | 109.4° |
| O01 | C02 | H022 | 110.1° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C05 | C04 | C03 | 122.0° | 120.1° |
| C04 | C05 | C06 | 119.2° | 120.1° |
| C05 | C04 | H041 | 119.0° | 120.0° |
| C04 | C05 | H051 | 120.4° | 120.0° |
| C04 | C03 | C02 | 118.7° | 120.0° |
| C04 | C03 | C08 | 118.0° | 119.9° |
| C03 | C04 | H041 | 119.0° | 119.9° |
| C05 | C06 | C07 | 120.6° | 120.1° |
| C06 | C05 | H051 | 120.4° | 120.0° |
| C05 | C06 | H061 | 119.7° | 119.9° |
| C02 | C03 | C08 | 123.3° | 120.0° |
| C03 | C02 | H021 | 110.1° | 109.4° |
| C03 | C02 | H022 | 110.1° | 109.5° |
| C03 | C08 | C07 | 119.2° | 119.9° |
| C03 | C08 | O09 | 116.6° | 120.1° |
| C06 | C07 | C08 | 121.1° | 119.9° |
| C07 | C06 | H061 | 119.7° | 120.0° |
| C06 | C07 | H071 | 119.5° | 120.0° |
| C07 | C08 | O09 | 124.2° | 120.0° |
| C08 | C07 | H071 | 119.5° | 120.0° |
| C08 | O09 | C10 | 117.4° | 117.0° |
| O09 | C10 | C11 | 109.2° | 109.6° |
| O09 | C10 | C15 | 110.3° | 109.5° |
| O09 | C10 | H101 | 110.6° | 109.5° |
| C11 | C12 | O13 | 110.8° | 109.4° |
| C12 | C11 | C10 | 110.1° | 109.1° |
| C12 | C11 | H111 | 109.3° | 109.6° |
| C12 | C11 | H112 | 109.3° | 109.6° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| C11 | C12 | H122 | 109.1° | 109.4° |
| C12 | O13 | C14 | 115.8° | 114.1° |
| O13 | C12 | H121 | 109.2° | 109.5° |
| O13 | C12 | H122 | 109.1° | 109.5° |
| C11 | C10 | C15 | 107.9° | 109.1° |
| C11 | C10 | H101 | 109.3° | 109.6° |
| C10 | C11 | H111 | 109.3° | 109.5° |
| C10 | C11 | H112 | 109.3° | 109.5° |
| C10 | C15 | C14 | 111.1° | 109.2° |
| C15 | C10 | H101 | 109.3° | 109.5° |
| C10 | C15 | H151 | 109.1° | 109.6° |
| C10 | C15 | H152 | 109.0° | 109.6° |
| O13 | C14 | C15 | 110.8° | 109.4° |
| O13 | C14 | H141 | 109.2° | 109.5° |
| O13 | C14 | H142 | 109.1° | 109.5° |
| C14 | C15 | H151 | 109.1° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 50.0° | 0.3° |
| O01 | C02 | C03 | H021 | 119.6° | 120.0° |
| O01 | C02 | C03 | H022 | 119.6° | 120.0° |
| O01 | C02 | C03 | C08 | 130.0° | 180.0° |
| O01 | C02 | H021 | H022 | 121.2° | 120.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.3° | 180.0° |
| C05 | C04 | C03 | C08 | 0.7° | 0.3° |
| C04 | C05 | C06 | C07 | 0.5° | 0.1° |
| C04 | C05 | C06 | H061 | 179.5° | 180.0° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C04 | C03 | C02 | C08 | 180.0° | 179.7° |
| C04 | C03 | C08 | C07 | 0.0° | 0.5° |
| C04 | C03 | C08 | O09 | 179.7° | 179.7° |
| C04 | C03 | C02 | H021 | 169.6° | 120.3° |
| C04 | C03 | C02 | H022 | 69.6° | 119.7° |
| C03 | C04 | C05 | H051 | 179.0° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.2° |
| C06 | C05 | C04 | H041 | 179.0° | 179.9° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C02 | C03 | C08 | C07 | 180.0° | 179.8° |
| C02 | C03 | C08 | O09 | 0.3° | 0.0° |
| C03 | C02 | H021 | H022 | 121.2° | 120.0° |
| C02 | C03 | C04 | H041 | 0.7° | 0.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C08 | C07 | C06 | 0.4° | 0.5° |
| C03 | C08 | C07 | O09 | 179.7° | 179.8° |
| C03 | C08 | O09 | C10 | 160.8° | 174.3° |
| C08 | C03 | C02 | H021 | 10.4° | 60.0° |
| C08 | C03 | C02 | H022 | 110.4° | 60.0° |
| C08 | C03 | C04 | H041 | 179.3° | 179.8° |
| C03 | C08 | C07 | H071 | 179.6° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | O09 | 179.9° | 179.7° |
| C07 | C06 | C05 | H051 | 179.4° | 179.9° |
| C07 | C08 | O09 | C10 | 18.9° | 5.5° |
| C08 | C07 | C06 | H061 | 179.9° | 179.7° |
| C08 | O09 | C10 | C11 | 91.3° | 85.2° |
| C08 | O09 | C10 | C15 | 150.2° | 155.1° |
| C08 | O09 | C10 | H101 | 29.0° | 35.0° |
| O09 | C08 | C07 | H071 | 0.1° | 0.1° |
| O09 | C10 | C11 | C12 | 62.6° | 176.9° |
| O09 | C10 | C11 | C15 | 120.0° | 119.9° |
| O09 | C10 | C11 | H101 | 121.2° | 120.2° |
| O09 | C10 | C15 | H101 | 121.9° | 120.1° |
| O09 | C10 | C15 | C14 | 63.4° | 177.0° |
| O09 | C10 | C15 | H151 | 56.9° | 57.1° |
| O09 | C10 | C15 | H152 | 176.3° | 63.1° |
| O09 | C10 | C11 | H111 | 57.5° | 63.2° |
| O09 | C10 | C11 | H112 | 177.3° | 57.0° |
| C11 | C12 | O13 | H121 | 120.2° | 120.0° |
| C11 | C12 | O13 | H122 | 120.2° | 119.9° |
| C12 | C11 | C10 | H111 | 120.1° | 119.9° |
| C12 | C11 | C10 | H112 | 120.1° | 119.9° |
| C12 | C11 | C10 | C15 | 57.3° | 57.0° |
| C11 | C12 | O13 | C14 | 56.4° | 61.2° |
| C12 | C11 | C10 | H101 | 176.2° | 62.9° |
| C12 | C11 | H111 | H112 | 119.7° | 120.3° |
| C11 | C12 | H121 | H122 | 119.4° | 120.0° |
| O13 | C12 | C11 | C10 | 57.0° | 57.6° |
| C12 | O13 | C14 | C15 | 54.3° | 61.1° |
| O13 | C12 | C11 | H111 | 177.1° | 177.5° |
| O13 | C12 | C11 | H112 | 63.1° | 62.2° |
| O13 | C12 | H121 | H122 | 119.4° | 120.0° |
| C12 | O13 | C14 | H141 | 174.5° | 178.9° |
| C12 | O13 | C14 | H142 | 65.9° | 58.8° |
| C11 | C10 | C15 | H101 | 118.8° | 119.9° |
| C11 | C10 | C15 | C14 | 55.8° | 57.0° |
| C11 | C10 | C15 | H151 | 176.1° | 62.9° |
| C11 | C10 | C15 | H152 | 64.4° | 176.9° |
| C10 | C11 | H111 | H112 | 119.7° | 120.1° |
| C10 | C11 | C12 | H121 | 177.2° | 62.4° |
| C10 | C11 | C12 | H122 | 63.2° | 177.6° |
| C10 | C15 | C14 | O13 | 53.7° | 57.6° |
| C10 | C15 | C14 | H151 | 120.3° | 119.9° |
| C10 | C15 | C14 | H152 | 120.2° | 119.9° |
| C10 | C15 | H151 | H152 | 119.2° | 120.2° |
| C15 | C10 | C11 | H111 | 177.4° | 176.9° |
| C15 | C10 | C11 | H112 | 62.7° | 62.9° |
| C10 | C15 | C14 | H141 | 173.9° | 177.6° |
| C10 | C15 | C14 | H142 | 66.5° | 62.4° |
| O13 | C14 | C15 | H141 | 120.2° | 120.0° |
| O13 | C14 | C15 | H142 | 120.2° | 120.0° |
| O13 | C14 | C15 | H151 | 174.0° | 62.3° |
| O13 | C14 | C15 | H152 | 66.6° | 177.5° |
| C14 | O13 | C12 | H121 | 176.6° | 58.8° |
| C14 | O13 | C12 | H122 | 63.8° | 178.9° |
| O13 | C14 | H141 | H142 | 119.4° | 120.0° |
| C14 | C15 | C10 | H101 | 174.7° | 62.9° |
| C14 | C15 | H151 | H152 | 119.2° | 120.1° |
| C15 | C14 | H141 | H142 | 119.4° | 120.0° |
| H101 | C10 | C15 | H151 | 65.0° | 177.2° |
| H101 | C10 | C15 | H152 | 54.4° | 57.0° |
| H101 | C10 | C11 | H111 | 63.7° | 57.0° |
| H101 | C10 | C11 | H112 | 56.1° | 177.2° |
| H151 | C15 | C14 | H141 | 65.8° | 57.6° |
| H151 | C15 | C14 | H142 | 53.7° | 177.7° |
| H152 | C15 | C14 | H141 | 53.7° | 62.5° |
| H152 | C15 | C14 | H142 | 173.2° | 57.6° |
| H021 | C02 | O01 | H011 | 60.4° | 60.1° |
| H022 | C02 | O01 | H011 | 60.4° | 59.9° |
| H041 | C04 | C05 | H051 | 1.0° | 0.1° |
| H051 | C05 | C06 | H061 | 0.6° | 0.1° |
| H061 | C06 | C07 | H071 | 0.1° | 0.1° |
| H111 | C11 | C12 | H121 | 62.7° | 57.5° |
| H111 | C11 | C12 | H122 | 56.9° | 62.5° |
| H112 | C11 | C12 | H121 | 57.2° | 177.7° |
| H112 | C11 | C12 | H122 | 176.7° | 57.7° |
