A1AAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C05 | N04 | sing | 1.46Å | 1.44Å | |
| C06 | C05 | sing | 1.53Å | 1.47Å | |
| C10 | O09 | sing | 1.43Å | 1.45Å | |
| O11 | C10 | sing | 1.43Å | 1.38Å | |
| O09 | C08 | sing | 1.43Å | 1.45Å | |
| C12 | C08 | sing | 1.53Å | 1.52Å | |
| O13 | C12 | sing | 1.43Å | 1.39Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| O14 | C07 | sing | 1.43Å | 1.40Å | |
| C07 | C06 | sing | 1.53Å | 1.47Å | |
| O15 | C06 | sing | 1.43Å | 1.39Å | |
| C05 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 120.1° | 120.0° |
| C01 | C02 | N04 | 119.3° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| O03 | C02 | N04 | 120.7° | 120.0° |
| C02 | N04 | C05 | 122.6° | 120.0° |
| C02 | N04 | H041 | 118.7° | 120.0° |
| N04 | C05 | C06 | 107.8° | 109.5° |
| N04 | C05 | C10 | 110.8° | 109.5° |
| N04 | C05 | H051 | 108.9° | 109.5° |
| C05 | N04 | H041 | 118.7° | 120.0° |
| C05 | C06 | C07 | 112.7° | 109.1° |
| C05 | C06 | O15 | 109.4° | 109.6° |
| C06 | C05 | C10 | 112.7° | 109.2° |
| C06 | C05 | H051 | 108.6° | 109.6° |
| C05 | C06 | H061 | 107.9° | 109.6° |
| O09 | C10 | O11 | 106.3° | 109.5° |
| C10 | O09 | C08 | 110.9° | 114.1° |
| O09 | C10 | C05 | 113.1° | 109.4° |
| O09 | C10 | H101 | 109.6° | 109.4° |
| O11 | C10 | C05 | 108.5° | 109.5° |
| O11 | C10 | H101 | 110.6° | 109.5° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| O09 | C08 | C12 | 108.9° | 109.5° |
| O09 | C08 | C07 | 110.8° | 109.4° |
| O09 | C08 | H081 | 108.9° | 109.5° |
| C08 | C12 | O13 | 107.4° | 109.4° |
| C12 | C08 | C07 | 112.1° | 109.5° |
| C12 | C08 | H081 | 108.1° | 109.5° |
| C08 | C12 | H122 | 110.0° | 109.4° |
| C08 | C12 | H121 | 110.0° | 109.4° |
| O13 | C12 | H122 | 110.0° | 109.5° |
| O13 | C12 | H121 | 110.0° | 109.5° |
| C12 | O13 | H131 | 109.5° | 113.9° |
| C08 | C07 | O14 | 110.1° | 109.6° |
| C08 | C07 | C06 | 109.3° | 109.2° |
| C08 | C07 | H071 | 108.1° | 109.6° |
| C07 | C08 | H081 | 108.0° | 109.5° |
| O14 | C07 | C06 | 110.6° | 109.5° |
| O14 | C07 | H071 | 109.8° | 109.5° |
| C07 | O14 | H141 | 109.5° | 114.0° |
| C07 | C06 | O15 | 110.0° | 109.6° |
| C07 | C06 | H061 | 107.9° | 109.5° |
| C06 | C07 | H071 | 108.9° | 109.5° |
| O15 | C06 | H061 | 108.9° | 109.5° |
| C06 | O15 | H151 | 109.5° | 114.0° |
| C05 | C10 | H101 | 108.7° | 109.5° |
| C10 | C05 | H051 | 107.9° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 179.9° | 180.0° |
| C01 | C02 | N04 | C05 | 178.6° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 1.4° | 0.0° |
| O03 | C02 | N04 | C05 | 1.3° | 0.0° |
| O03 | C02 | C01 | H013 | 0.0° | 90.0° |
| O03 | C02 | C01 | H011 | 120.0° | 30.0° |
| O03 | C02 | C01 | H012 | 120.0° | 150.0° |
| O03 | C02 | N04 | H041 | 178.7° | 180.0° |
| C02 | N04 | C05 | H041 | 180.0° | 180.0° |
| C02 | N04 | C05 | C06 | 135.8° | 88.9° |
| C02 | N04 | C05 | C10 | 100.4° | 151.4° |
| N04 | C02 | C01 | H013 | 179.9° | 90.0° |
| N04 | C02 | C01 | H011 | 60.1° | 150.0° |
| N04 | C02 | C01 | H012 | 59.9° | 30.0° |
| C02 | N04 | C05 | H051 | 18.1° | 31.3° |
| N04 | C05 | C06 | C10 | 122.6° | 119.9° |
| N04 | C05 | C06 | H051 | 117.9° | 120.2° |
| N04 | C05 | C10 | O09 | 73.1° | 62.2° |
| N04 | C05 | C10 | O11 | 169.2° | 177.7° |
| N04 | C05 | C06 | C07 | 73.4° | 63.0° |
| N04 | C05 | C06 | O15 | 49.2° | 57.0° |
| N04 | C05 | C10 | H051 | 119.2° | 120.2° |
| N04 | C05 | C10 | H101 | 48.9° | 57.7° |
| N04 | C05 | C06 | H061 | 167.5° | 177.2° |
| C06 | C05 | C10 | O09 | 47.8° | 57.7° |
| C06 | C05 | C10 | O11 | 70.0° | 62.4° |
| C05 | C06 | C07 | C08 | 54.8° | 56.9° |
| C05 | C06 | C07 | O14 | 66.6° | 63.0° |
| C05 | C06 | C07 | O15 | 122.3° | 120.0° |
| C05 | C06 | C07 | H061 | 119.0° | 119.9° |
| C05 | C06 | O15 | H061 | 117.6° | 120.2° |
| C06 | C05 | C10 | H051 | 119.9° | 120.0° |
| C06 | C05 | C10 | H101 | 169.7° | 177.6° |
| C05 | C06 | C07 | H071 | 172.7° | 176.9° |
| C06 | C05 | N04 | H041 | 44.2° | 91.1° |
| C05 | C06 | O15 | H151 | 180.0° | 180.0° |
| O09 | C10 | O11 | C05 | 122.0° | 120.0° |
| O09 | C10 | O11 | H101 | 118.9° | 120.0° |
| C10 | O09 | C08 | C12 | 176.8° | 178.8° |
| C10 | O09 | C08 | C07 | 59.4° | 61.2° |
| O09 | C10 | C05 | H101 | 122.0° | 119.9° |
| O09 | C10 | C05 | H051 | 167.7° | 177.6° |
| C10 | O09 | C08 | H081 | 59.2° | 58.8° |
| O09 | C10 | O11 | H111 | 180.0° | 60.0° |
| O11 | C10 | O09 | C08 | 65.9° | 58.8° |
| O11 | C10 | C05 | H101 | 120.3° | 120.0° |
| O11 | C10 | C05 | H051 | 50.0° | 57.6° |
| O09 | C08 | C12 | C07 | 122.9° | 119.9° |
| O09 | C08 | C12 | H081 | 118.2° | 120.1° |
| O09 | C08 | C12 | O13 | 57.0° | 65.1° |
| O09 | C08 | C07 | H081 | 119.2° | 120.0° |
| O09 | C08 | C07 | O14 | 61.5° | 62.3° |
| O09 | C08 | C07 | C06 | 60.1° | 57.6° |
| C08 | O09 | C10 | C05 | 53.0° | 61.2° |
| C08 | O09 | C10 | H101 | 174.5° | 178.8° |
| O09 | C08 | C07 | H071 | 178.5° | 177.5° |
| O09 | C08 | C12 | H122 | 176.6° | 174.9° |
| O09 | C08 | C12 | H121 | 62.7° | 54.9° |
| C08 | C12 | O13 | H122 | 119.7° | 119.9° |
| C08 | C12 | O13 | H121 | 119.7° | 120.0° |
| C12 | C08 | C07 | H081 | 119.0° | 120.0° |
| C12 | C08 | C07 | O14 | 60.3° | 57.7° |
| C12 | C08 | C07 | C06 | 178.0° | 177.6° |
| C12 | C08 | C07 | H071 | 59.6° | 62.5° |
| C08 | C12 | H122 | H121 | 120.9° | 119.9° |
| C08 | C12 | O13 | H131 | 180.0° | 180.0° |
| O13 | C12 | C08 | C07 | 179.9° | 174.9° |
| O13 | C12 | C08 | H081 | 61.2° | 55.0° |
| O13 | C12 | H122 | H121 | 121.0° | 120.1° |
| C08 | C07 | O14 | C06 | 120.9° | 119.7° |
| C08 | C07 | O14 | H071 | 118.9° | 120.2° |
| C08 | C07 | C06 | H071 | 117.9° | 120.0° |
| C08 | C07 | C06 | O15 | 177.1° | 176.9° |
| C08 | C07 | C06 | H061 | 64.2° | 62.9° |
| C07 | C08 | C12 | H122 | 60.4° | 55.0° |
| C07 | C08 | C12 | H121 | 60.2° | 65.0° |
| C08 | C07 | O14 | H141 | 180.0° | 60.3° |
| O14 | C07 | C06 | H071 | 120.7° | 120.1° |
| O14 | C07 | C06 | O15 | 55.7° | 56.9° |
| O14 | C07 | C06 | H061 | 174.4° | 177.1° |
| O14 | C07 | C08 | H081 | 179.3° | 177.7° |
| C07 | C06 | O15 | H061 | 118.1° | 120.2° |
| C07 | C06 | C05 | C10 | 49.1° | 57.0° |
| C07 | C06 | C05 | H051 | 168.7° | 176.9° |
| C06 | C07 | C08 | H081 | 59.0° | 62.4° |
| C06 | C07 | O14 | H141 | 59.0° | 180.0° |
| C07 | C06 | O15 | H151 | 55.7° | 60.4° |
| O15 | C06 | C05 | C10 | 171.8° | 176.9° |
| O15 | C06 | C05 | H051 | 68.6° | 63.2° |
| O15 | C06 | C07 | H071 | 65.0° | 63.1° |
| C10 | C05 | C06 | H061 | 69.9° | 62.9° |
| C10 | C05 | N04 | H041 | 79.6° | 28.6° |
| C05 | C10 | O11 | H111 | 58.1° | 180.0° |
| H101 | C10 | C05 | H051 | 70.3° | 62.5° |
| H101 | C10 | O11 | H111 | 61.0° | 60.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 49.6° | 57.0° |
| H051 | C05 | N04 | H041 | 161.9° | 148.7° |
| H061 | C06 | C07 | H071 | 53.7° | 57.0° |
| H061 | C06 | O15 | H151 | 62.4° | 59.8° |
| H071 | C07 | C08 | H081 | 59.3° | 57.5° |
| H071 | C07 | O14 | H141 | 61.1° | 59.9° |
| H081 | C08 | C12 | H122 | 58.5° | 65.0° |
| H081 | C08 | C12 | H121 | 179.1° | 175.0° |
| H122 | C12 | O13 | H131 | 60.3° | 60.1° |
| H121 | C12 | O13 | H131 | 60.3° | 60.0° |
