A1BE9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| N04 | C02 | sing | 1.35Å | 1.49Å | |
| C05 | N04 | sing | 1.48Å | 1.46Å | |
| C06 | C05 | sing | 1.54Å | 1.52Å | |
| C07 | C06 | sing | 1.54Å | 0.43Å | |
| C08 | C07 | sing | 1.53Å | 2.18Å | |
| C09 | C08 | sing | 1.54Å | 0.91Å | |
| C10 | C09 | sing | 1.52Å | 1.39Å | |
| C11 | C10 | doub | 1.36Å | 1.49Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.48Å | Aromatic |
| N04 | C09 | sing | 1.49Å | 1.39Å | |
| C06 | C15 | sing | 1.51Å | 1.47Å | |
| C10 | C15 | sing | 1.39Å | 1.24Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 118.4° | 120.0° |
| C01 | C02 | N04 | 120.2° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| O03 | C02 | N04 | 121.4° | 120.0° |
| C02 | N04 | C05 | 121.6° | 121.6° |
| C02 | N04 | C09 | 125.4° | 121.6° |
| N04 | C05 | C06 | 109.6° | 107.7° |
| C05 | N04 | C09 | 112.9° | 116.8° |
| N04 | C05 | H052 | 109.4° | 109.8° |
| N04 | C05 | H051 | 109.5° | 109.8° |
| C05 | C06 | C07 | 110.0° | 107.0° |
| C05 | C06 | C15 | 106.6° | 107.0° |
| C06 | C05 | H052 | 109.4° | 109.9° |
| C06 | C05 | H051 | 109.4° | 109.9° |
| C05 | C06 | H061 | 100.2° | 111.7° |
| C06 | C07 | C08 | 111.7° | 110.9° |
| C07 | C06 | C15 | 108.0° | 107.0° |
| C07 | C06 | H061 | 129.4° | 112.1° |
| C06 | C07 | H072 | 108.9° | 109.2° |
| C06 | C07 | H071 | 108.9° | 109.2° |
| C07 | C08 | C09 | 99.4° | 110.6° |
| C08 | C07 | H072 | 108.9° | 109.2° |
| C08 | C07 | H071 | 108.9° | 109.2° |
| C07 | C08 | H082 | 111.9° | 109.2° |
| C07 | C08 | H081 | 111.9° | 109.2° |
| C08 | C09 | C10 | 101.0° | 106.6° |
| C08 | C09 | N04 | 102.5° | 105.8° |
| C09 | C08 | H082 | 111.9° | 109.3° |
| C09 | C08 | H081 | 111.9° | 109.3° |
| C08 | C09 | H091 | 120.1° | 112.5° |
| C09 | C10 | C11 | 124.6° | 125.5° |
| C10 | C09 | N04 | 115.0° | 105.8° |
| C09 | C10 | C15 | 118.6° | 113.6° |
| C10 | C09 | H091 | 109.2° | 112.4° |
| C10 | C11 | C12 | 122.3° | 118.8° |
| C11 | C10 | C15 | 116.8° | 120.8° |
| C10 | C11 | H111 | 118.8° | 120.6° |
| C11 | C12 | C13 | 119.6° | 120.4° |
| C12 | C11 | H111 | 118.9° | 120.6° |
| C11 | C12 | H121 | 120.2° | 119.8° |
| C12 | C13 | C14 | 119.3° | 120.5° |
| C12 | C13 | H131 | 120.3° | 119.8° |
| C13 | C12 | H121 | 120.2° | 119.8° |
| C13 | C14 | C15 | 120.5° | 118.8° |
| C14 | C13 | H131 | 120.3° | 119.7° |
| C13 | C14 | H141 | 119.8° | 120.6° |
| C14 | C15 | C06 | 123.1° | 125.4° |
| C14 | C15 | C10 | 121.4° | 120.6° |
| C15 | C14 | H141 | 119.7° | 120.6° |
| N04 | C09 | H091 | 109.1° | 113.1° |
| C06 | C15 | C10 | 115.5° | 114.0° |
| C15 | C06 | H061 | 100.6° | 111.7° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.8° |
| H072 | C07 | H071 | 109.5° | 109.2° |
| H082 | C08 | H081 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 178.5° | 180.0° |
| C01 | C02 | N04 | C05 | 1.6° | 0.0° |
| C01 | C02 | N04 | C09 | 179.8° | 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° |
| O03 | C02 | N04 | C05 | 180.0° | 180.0° |
| O03 | C02 | N04 | C09 | 1.4° | 0.0° |
| O03 | C02 | C01 | H013 | 0.0° | 180.0° |
| O03 | C02 | C01 | H011 | 120.0° | 60.0° |
| O03 | C02 | C01 | H012 | 120.0° | 60.0° |
| C02 | N04 | C05 | C09 | 178.8° | 180.0° |
| C02 | N04 | C05 | C06 | 168.9° | 179.6° |
| C02 | N04 | C09 | C08 | 111.8° | 121.4° |
| C02 | N04 | C09 | C10 | 139.6° | 125.7° |
| N04 | C02 | C01 | H013 | 178.5° | 0.0° |
| N04 | C02 | C01 | H011 | 58.5° | 120.0° |
| N04 | C02 | C01 | H012 | 61.5° | 120.0° |
| C02 | N04 | C05 | H052 | 71.1° | 60.1° |
| C02 | N04 | C05 | H051 | 48.9° | 60.8° |
| C02 | N04 | C09 | H091 | 16.6° | 2.2° |
| N04 | C05 | C06 | H052 | 120.0° | 119.5° |
| N04 | C05 | C06 | H051 | 120.0° | 119.6° |
| N04 | C05 | C06 | C07 | 61.6° | 58.9° |
| C05 | N04 | C09 | C08 | 69.5° | 58.6° |
| C05 | N04 | C09 | C10 | 39.1° | 54.3° |
| N04 | C05 | C06 | C15 | 55.2° | 55.5° |
| N04 | C05 | H052 | H051 | 120.0° | 120.8° |
| N04 | C05 | C06 | H061 | 159.6° | 178.0° |
| C05 | N04 | C09 | H091 | 162.1° | 177.8° |
| C05 | C06 | C07 | C15 | 116.0° | 114.4° |
| C05 | C06 | C07 | H061 | 122.9° | 122.8° |
| C05 | C06 | C07 | C08 | 61.1° | 59.5° |
| C05 | C06 | C15 | C14 | 128.3° | 122.9° |
| C06 | C05 | N04 | C09 | 12.3° | 0.4° |
| C05 | C06 | C15 | H061 | 104.2° | 122.5° |
| C05 | C06 | C15 | C10 | 51.0° | 57.3° |
| C06 | C05 | H052 | H051 | 119.9° | 120.9° |
| C05 | C06 | C07 | H072 | 178.6° | 179.9° |
| C05 | C06 | C07 | H071 | 59.2° | 60.8° |
| C06 | C07 | C08 | H072 | 120.3° | 120.4° |
| C06 | C07 | C08 | H071 | 120.3° | 120.4° |
| C06 | C07 | C08 | C09 | 2.9° | 0.8° |
| C07 | C06 | C15 | C14 | 113.5° | 122.7° |
| C07 | C06 | C15 | H061 | 137.6° | 123.1° |
| C07 | C06 | C15 | C10 | 67.2° | 57.1° |
| C07 | C06 | C05 | H052 | 178.4° | 60.6° |
| C07 | C06 | C05 | H051 | 58.4° | 178.5° |
| C06 | C07 | H072 | H071 | 119.0° | 119.3° |
| C06 | C07 | C08 | H082 | 115.5° | 119.5° |
| C06 | C07 | C08 | H081 | 121.2° | 121.0° |
| C07 | C08 | C09 | H082 | 118.3° | 120.2° |
| C07 | C08 | C09 | H081 | 118.4° | 120.3° |
| C07 | C08 | C09 | C10 | 56.8° | 56.2° |
| C07 | C08 | C09 | N04 | 62.1° | 56.1° |
| C08 | C07 | C06 | C15 | 54.9° | 54.9° |
| C08 | C07 | C06 | H061 | 176.0° | 177.7° |
| C08 | C07 | H072 | H071 | 119.0° | 119.3° |
| C07 | C08 | H082 | H081 | 124.7° | 119.4° |
| C07 | C08 | C09 | H091 | 176.8° | 179.9° |
| C08 | C09 | C10 | N04 | 109.5° | 112.3° |
| C08 | C09 | C10 | H091 | 127.5° | 123.7° |
| C08 | C09 | C10 | C11 | 119.0° | 122.3° |
| C08 | C09 | N04 | H091 | 128.4° | 123.6° |
| C08 | C09 | C10 | C15 | 60.2° | 57.9° |
| C09 | C08 | C07 | H072 | 123.2° | 121.1° |
| C09 | C08 | C07 | H071 | 117.5° | 119.6° |
| C09 | C08 | H082 | H081 | 124.7° | 119.5° |
| C09 | C10 | C11 | C15 | 179.3° | 179.7° |
| C09 | C10 | C11 | C12 | 179.3° | 179.9° |
| C09 | C10 | C15 | C14 | 179.2° | 179.9° |
| C10 | C09 | N04 | H091 | 123.0° | 123.5° |
| C09 | C10 | C15 | C06 | 0.1° | 0.3° |
| C10 | C09 | C08 | H082 | 61.5° | 64.0° |
| C10 | C09 | C08 | H081 | 175.2° | 176.5° |
| C09 | C10 | C11 | H111 | 0.7° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C15 | C14 | 1.5° | 0.1° |
| C11 | C10 | C09 | N04 | 131.5° | 125.3° |
| C11 | C10 | C15 | C06 | 179.2° | 179.9° |
| C11 | C10 | C09 | H091 | 8.5° | 1.4° |
| C10 | C11 | C12 | H121 | 179.7° | 179.7° |
| C11 | C12 | C13 | H121 | 180.0° | 179.6° |
| C11 | C12 | C13 | C14 | 0.9° | 0.3° |
| C12 | C11 | C10 | C15 | 0.0° | 0.2° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 2.4° | 0.4° |
| C13 | C12 | C11 | H111 | 179.7° | 180.0° |
| C12 | C13 | C14 | H141 | 177.6° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C06 | 178.0° | 179.6° |
| C13 | C14 | C15 | C10 | 2.8° | 0.1° |
| C14 | C13 | C12 | H121 | 179.1° | 179.9° |
| C14 | C15 | C06 | C10 | 179.3° | 179.8° |
| C15 | C14 | C13 | H131 | 177.6° | 179.9° |
| C14 | C15 | C06 | H061 | 24.1° | 0.3° |
| N04 | C09 | C10 | C15 | 49.3° | 54.4° |
| C09 | N04 | C05 | H052 | 107.7° | 119.9° |
| C09 | N04 | C05 | H051 | 132.3° | 119.2° |
| N04 | C09 | C08 | H082 | 179.6° | 176.3° |
| N04 | C09 | C08 | H081 | 56.3° | 64.2° |
| C15 | C06 | C05 | H052 | 64.8° | 175.0° |
| C15 | C06 | C05 | H051 | 175.2° | 64.1° |
| C15 | C06 | C07 | H072 | 65.4° | 65.5° |
| C15 | C06 | C07 | H071 | 175.2° | 175.3° |
| C06 | C15 | C14 | H141 | 2.0° | 0.3° |
| C10 | C15 | C06 | H061 | 155.2° | 179.9° |
| C15 | C10 | C09 | H091 | 172.3° | 178.3° |
| C15 | C10 | C11 | H111 | 179.9° | 179.8° |
| C10 | C15 | C14 | H141 | 177.2° | 179.9° |
| H131 | C13 | C12 | H121 | 0.9° | 0.3° |
| H131 | C13 | C14 | H141 | 2.4° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H052 | C05 | C06 | H061 | 39.6° | 62.4° |
| H051 | C05 | C06 | H061 | 80.3° | 58.5° |
| H061 | C06 | C07 | H072 | 55.7° | 57.3° |
| H061 | C06 | C07 | H071 | 63.7° | 62.0° |
| H072 | C07 | C08 | H082 | 4.9° | 0.9° |
| H072 | C07 | C08 | H081 | 118.5° | 118.6° |
| H071 | C07 | C08 | H082 | 124.2° | 120.1° |
| H071 | C07 | C08 | H081 | 0.9° | 0.7° |
| H082 | C08 | C09 | H091 | 58.4° | 59.7° |
| H081 | C08 | C09 | H091 | 64.8° | 59.8° |
| H111 | C11 | C12 | H121 | 0.3° | 0.4° |
