WOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C13 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N21 | sing | 1.40Å | 1.40Å | |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.45Å | |
| N21 | C26 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 121.4° | 120.8° |
| C07 | C04 | C03 | 119.6° | 120.7° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.5° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| C05 | C06 | N01 | 119.1° | 120.8° |
| C05 | C06 | C08 | 122.5° | 119.6° |
| C06 | C05 | C04 | 119.9° | 119.4° |
| C06 | C05 | H05 | 120.1° | 120.3° |
| N01 | C06 | C08 | 118.4° | 119.6° |
| C06 | N01 | C02 | 122.4° | 121.6° |
| C06 | C08 | C09 | 112.7° | 109.5° |
| C06 | C08 | H081 | 108.7° | 109.5° |
| C06 | C08 | H082 | 108.6° | 109.5° |
| C05 | C04 | C03 | 119.0° | 118.5° |
| C04 | C05 | H05 | 120.0° | 120.3° |
| C04 | C03 | C02 | 120.0° | 119.1° |
| C04 | C03 | H03 | 120.0° | 120.5° |
| C03 | C02 | N02 | 120.4° | 119.7° |
| C03 | C02 | N01 | 119.6° | 120.6° |
| C02 | C03 | H03 | 120.0° | 120.4° |
| N02 | C02 | N01 | 120.0° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.1° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C08 | C09 | C13 | 115.0° | 109.5° |
| C09 | C08 | H081 | 108.6° | 109.5° |
| C09 | C08 | H082 | 108.7° | 109.4° |
| C08 | C09 | H091 | 108.1° | 109.5° |
| C08 | C09 | H092 | 108.1° | 109.5° |
| C09 | C13 | C14 | 118.8° | 120.4° |
| C09 | C13 | C12 | 123.2° | 120.4° |
| C13 | C09 | H091 | 108.1° | 109.5° |
| C13 | C09 | H092 | 108.1° | 109.5° |
| C15 | C16 | N11 | 120.0° | 120.6° |
| C16 | C15 | C14 | 119.8° | 119.0° |
| C16 | C15 | N21 | 121.9° | 120.5° |
| C15 | C16 | H16 | 120.0° | 119.7° |
| C16 | N11 | C12 | 120.6° | 121.8° |
| N11 | C16 | H16 | 120.0° | 119.7° |
| C14 | C15 | N21 | 118.4° | 120.5° |
| C15 | C14 | C13 | 119.7° | 118.4° |
| C15 | C14 | H14 | 120.1° | 120.9° |
| C15 | N21 | C22 | 122.3° | 111.0° |
| C15 | N21 | C26 | 118.8° | 111.0° |
| C14 | C13 | C12 | 117.9° | 119.2° |
| C13 | C14 | H14 | 120.2° | 120.8° |
| C13 | C12 | N11 | 122.0° | 120.9° |
| C13 | C12 | H12 | 119.0° | 119.5° |
| N11 | C12 | H12 | 119.0° | 119.6° |
| C22 | N21 | C26 | 118.8° | 110.8° |
| N21 | C22 | C23 | 102.8° | 109.3° |
| N21 | C22 | H221 | 111.1° | 109.5° |
| N21 | C22 | H222 | 111.1° | 109.5° |
| N21 | C26 | C25 | 102.3° | 109.3° |
| N21 | C26 | H261 | 111.2° | 109.6° |
| N21 | C26 | H262 | 111.2° | 109.5° |
| C22 | C23 | O24 | 110.9° | 109.2° |
| C23 | C22 | H221 | 111.1° | 109.5° |
| C23 | C22 | H222 | 111.1° | 109.5° |
| C22 | C23 | H231 | 109.1° | 109.5° |
| C22 | C23 | H232 | 109.1° | 109.6° |
| C23 | O24 | C25 | 112.9° | 113.7° |
| O24 | C23 | H231 | 109.1° | 109.5° |
| O24 | C23 | H232 | 109.1° | 109.5° |
| O24 | C25 | C26 | 109.0° | 109.2° |
| O24 | C25 | H251 | 109.6° | 109.5° |
| O24 | C25 | H252 | 109.6° | 109.5° |
| C25 | C26 | H261 | 111.2° | 109.5° |
| C25 | C26 | H262 | 111.2° | 109.5° |
| C26 | C25 | H251 | 109.6° | 109.5° |
| C26 | C25 | H252 | 109.6° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H072 | C07 | H073 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.4° | 119.9° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | C06 | 179.3° | 180.0° |
| C07 | C04 | C05 | C03 | 179.5° | 179.9° |
| C07 | C04 | C03 | C02 | 179.4° | 179.9° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.1° |
| C07 | C04 | C05 | H05 | 0.7° | 0.1° |
| C07 | C04 | C03 | H03 | 0.6° | 0.0° |
| C05 | C06 | N01 | C08 | 179.2° | 179.7° |
| C06 | C05 | C04 | H05 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C05 | C06 | N01 | C02 | 0.1° | 0.0° |
| C05 | C06 | C08 | C09 | 24.5° | 124.9° |
| C05 | C06 | C08 | H081 | 96.0° | 115.0° |
| C05 | C06 | C08 | H082 | 145.0° | 5.0° |
| N01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C06 | N01 | C02 | C03 | 0.0° | 0.0° |
| C06 | N01 | C02 | N02 | 179.4° | 180.0° |
| N01 | C06 | C08 | C09 | 156.3° | 55.3° |
| N01 | C06 | C05 | H05 | 179.8° | 180.0° |
| N01 | C06 | C08 | H081 | 83.2° | 64.7° |
| N01 | C06 | C08 | H082 | 35.8° | 175.2° |
| C08 | C06 | C05 | C04 | 178.9° | 179.7° |
| C08 | C06 | N01 | C02 | 179.1° | 179.7° |
| C06 | C08 | C09 | H081 | 120.5° | 120.1° |
| C06 | C08 | C09 | H082 | 120.5° | 120.0° |
| C06 | C08 | C09 | C13 | 172.5° | 180.0° |
| C08 | C06 | C05 | H05 | 1.1° | 0.3° |
| C06 | C08 | H081 | H082 | 118.5° | 120.0° |
| C06 | C08 | C09 | H091 | 66.7° | 60.0° |
| C06 | C08 | C09 | H092 | 51.7° | 60.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C07 | H071 | 90.2° | 90.0° |
| C05 | C04 | C07 | H072 | 149.7° | 150.0° |
| C05 | C04 | C07 | H073 | 29.8° | 29.9° |
| C05 | C04 | C03 | H03 | 179.8° | 179.9° |
| C04 | C03 | C02 | H03 | 180.0° | 179.9° |
| C04 | C03 | C02 | N02 | 179.4° | 180.0° |
| C04 | C03 | C02 | N01 | 0.0° | 0.0° |
| C03 | C04 | C07 | H071 | 90.2° | 90.0° |
| C03 | C04 | C07 | H072 | 29.8° | 30.0° |
| C03 | C04 | C07 | H073 | 149.8° | 150.0° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| C03 | C02 | N02 | N01 | 179.4° | 180.0° |
| C03 | C02 | N02 | H021 | 179.4° | 0.0° |
| C03 | C02 | N02 | H022 | 60.6° | 180.0° |
| N02 | C02 | C03 | H03 | 0.6° | 0.1° |
| C02 | N02 | H021 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 180.0° | 180.0° |
| N01 | C02 | N02 | H021 | 0.0° | 180.0° |
| N01 | C02 | N02 | H022 | 120.0° | 0.0° |
| C08 | C09 | C13 | H091 | 120.8° | 120.0° |
| C08 | C09 | C13 | H092 | 120.8° | 120.0° |
| C08 | C09 | C13 | C14 | 135.3° | 90.0° |
| C08 | C09 | C13 | C12 | 46.8° | 90.0° |
| C09 | C08 | H081 | H082 | 118.5° | 119.9° |
| C08 | C09 | H091 | H092 | 117.5° | 120.0° |
| C09 | C13 | C14 | C15 | 179.2° | 180.0° |
| C09 | C13 | C14 | C12 | 178.0° | 180.0° |
| C09 | C13 | C12 | N11 | 178.7° | 180.0° |
| C13 | C09 | C08 | H081 | 52.0° | 59.9° |
| C13 | C09 | C08 | H082 | 67.0° | 60.0° |
| C13 | C09 | H091 | H092 | 117.5° | 120.0° |
| C09 | C13 | C14 | H14 | 0.8° | 0.0° |
| C09 | C13 | C12 | H12 | 1.3° | 0.0° |
| C15 | C16 | N11 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | N21 | 179.1° | 180.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.0° |
| C15 | C16 | N11 | C12 | 0.4° | 0.0° |
| C16 | C15 | N21 | C22 | 26.6° | 0.0° |
| C16 | C15 | N21 | C26 | 150.9° | 123.7° |
| C16 | C15 | C14 | H14 | 178.7° | 180.0° |
| N11 | C16 | C15 | C14 | 0.8° | 0.0° |
| N11 | C16 | C15 | N21 | 179.9° | 180.0° |
| C16 | N11 | C12 | C13 | 0.4° | 0.0° |
| C16 | N11 | C12 | H12 | 179.6° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.2° | 0.0° |
| C14 | C15 | N21 | C22 | 154.4° | 180.0° |
| C14 | C15 | N21 | C26 | 28.2° | 56.3° |
| C14 | C15 | C16 | H16 | 179.2° | 179.7° |
| N21 | C15 | C14 | C13 | 179.7° | 180.0° |
| C15 | N21 | C22 | C26 | 177.4° | 123.8° |
| C15 | N21 | C22 | C23 | 115.9° | 177.6° |
| C15 | N21 | C26 | C25 | 113.1° | 177.6° |
| N21 | C15 | C16 | H16 | 0.1° | 0.3° |
| N21 | C15 | C14 | H14 | 0.3° | 0.0° |
| C15 | N21 | C22 | H221 | 125.2° | 62.4° |
| C15 | N21 | C22 | H222 | 3.0° | 57.7° |
| C15 | N21 | C26 | H261 | 5.7° | 57.6° |
| C15 | N21 | C26 | H262 | 128.0° | 62.5° |
| C14 | C13 | C12 | N11 | 0.8° | 0.0° |
| C14 | C13 | C09 | H091 | 103.9° | 30.0° |
| C14 | C13 | C09 | H092 | 14.5° | 150.0° |
| C14 | C13 | C12 | H12 | 179.2° | 180.0° |
| C13 | C12 | N11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C09 | H091 | 74.0° | 150.0° |
| C12 | C13 | C09 | H092 | 167.6° | 30.0° |
| C12 | C13 | C14 | H14 | 178.8° | 180.0° |
| C12 | N11 | C16 | H16 | 179.6° | 179.7° |
| N21 | C22 | C23 | H221 | 118.9° | 120.0° |
| N21 | C22 | C23 | H222 | 118.9° | 119.9° |
| N21 | C22 | C23 | O24 | 53.5° | 56.9° |
| C22 | N21 | C26 | C25 | 64.4° | 58.6° |
| N21 | C22 | H221 | H222 | 123.1° | 120.1° |
| C22 | N21 | C26 | H261 | 176.7° | 178.6° |
| C22 | N21 | C26 | H262 | 54.4° | 61.3° |
| N21 | C22 | C23 | H231 | 173.7° | 176.8° |
| N21 | C22 | C23 | H232 | 66.7° | 63.1° |
| C26 | N21 | C22 | C23 | 61.6° | 58.6° |
| N21 | C26 | C25 | O24 | 58.6° | 56.8° |
| N21 | C26 | C25 | H261 | 118.8° | 120.0° |
| N21 | C26 | C25 | H262 | 118.9° | 119.9° |
| C26 | N21 | C22 | H221 | 57.4° | 61.4° |
| C26 | N21 | C22 | H222 | 179.5° | 178.5° |
| N21 | C26 | H261 | H262 | 123.3° | 120.1° |
| N21 | C26 | C25 | H251 | 178.5° | 176.8° |
| N21 | C26 | C25 | H252 | 61.3° | 63.1° |
| C22 | C23 | O24 | H231 | 120.2° | 119.9° |
| C22 | C23 | O24 | H232 | 120.2° | 120.0° |
| C22 | C23 | O24 | C25 | 60.4° | 58.8° |
| C23 | C22 | H221 | H222 | 123.1° | 120.1° |
| C22 | C23 | H231 | H232 | 119.4° | 120.2° |
| C23 | O24 | C25 | C26 | 62.8° | 58.7° |
| O24 | C23 | C22 | H221 | 65.4° | 63.0° |
| O24 | C23 | C22 | H222 | 172.4° | 176.8° |
| O24 | C23 | H231 | H232 | 119.4° | 120.1° |
| C23 | O24 | C25 | H251 | 177.3° | 178.6° |
| C23 | O24 | C25 | H252 | 57.2° | 61.2° |
| O24 | C25 | C26 | H251 | 119.9° | 120.0° |
| O24 | C25 | C26 | H252 | 119.9° | 119.9° |
| O24 | C25 | C26 | H261 | 177.4° | 176.8° |
| O24 | C25 | C26 | H262 | 60.3° | 63.1° |
| C25 | O24 | C23 | H231 | 179.4° | 178.6° |
| C25 | O24 | C23 | H232 | 59.8° | 61.3° |
| O24 | C25 | H251 | H252 | 120.2° | 120.2° |
| C25 | C26 | H261 | H262 | 123.3° | 120.0° |
| C26 | C25 | H251 | H252 | 120.2° | 120.1° |
| H071 | C07 | H072 | H073 | 120.0° | 119.9° |
| H081 | C08 | C09 | H091 | 172.8° | 180.0° |
| H081 | C08 | C09 | H092 | 68.8° | 60.0° |
| H082 | C08 | C09 | H091 | 53.8° | 60.0° |
| H082 | C08 | C09 | H092 | 172.2° | 180.0° |
| H221 | C22 | C23 | H231 | 54.8° | 56.8° |
| H221 | C22 | C23 | H232 | 174.4° | 176.9° |
| H222 | C22 | C23 | H231 | 67.4° | 63.3° |
| H222 | C22 | C23 | H232 | 52.2° | 56.8° |
| H261 | C26 | C25 | H251 | 62.6° | 63.2° |
| H261 | C26 | C25 | H252 | 57.5° | 56.9° |
| H262 | C26 | C25 | H251 | 59.7° | 56.8° |
| H262 | C26 | C25 | H252 | 179.8° | 177.0° |
