A1JHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.37Å | 1.45Å | |
| C14 | O19 | sing | 1.36Å | 1.40Å | |
| N11 | N12 | doub | 1.29Å | 1.21Å | |
| N11 | C08 | sing | 1.37Å | 1.45Å | |
| C20 | O19 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C27 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.52Å | |
| C23 | N24 | sing | 1.47Å | 1.45Å | |
| C25 | N24 | sing | 1.47Å | 1.45Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| O22 | C21 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.46Å | |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N24 | H1 | sing | 1.01Å | 1.00Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 119.9° | 120.3° |
| C17 | C16 | C15 | 120.2° | 120.4° |
| C17 | C16 | H161 | 119.9° | 119.7° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | C13 | 119.8° | 119.9° |
| C17 | C18 | H181 | 120.1° | 120.1° |
| C18 | C17 | H171 | 120.1° | 119.8° |
| C16 | C15 | C14 | 119.9° | 120.1° |
| C15 | C16 | H161 | 119.9° | 119.9° |
| C16 | C15 | H151 | 120.0° | 119.9° |
| C18 | C13 | C14 | 120.4° | 119.6° |
| C18 | C13 | N12 | 120.5° | 120.2° |
| C13 | C18 | H181 | 120.1° | 120.0° |
| C15 | C14 | C13 | 119.7° | 119.7° |
| C15 | C14 | O19 | 121.4° | 120.2° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C14 | C13 | N12 | 119.1° | 120.2° |
| C13 | C14 | O19 | 118.9° | 120.1° |
| C13 | N12 | N11 | 121.8° | 120.0° |
| C14 | O19 | C20 | 116.6° | 117.0° |
| N12 | N11 | C08 | 118.0° | 120.0° |
| N11 | C08 | C07 | 120.9° | 120.1° |
| N11 | C08 | C09 | 119.1° | 120.1° |
| O19 | C20 | C21 | 107.8° | 109.4° |
| O19 | C20 | H202 | 109.9° | 109.5° |
| O19 | C20 | H201 | 109.9° | 109.5° |
| C20 | C21 | C23 | 109.0° | 109.4° |
| C20 | C21 | O22 | 110.0° | 109.5° |
| C21 | C20 | H202 | 109.9° | 109.5° |
| C21 | C20 | H201 | 109.9° | 109.5° |
| C20 | C21 | H211 | 108.9° | 109.5° |
| C27 | C25 | N24 | 109.6° | 109.5° |
| C27 | C25 | C26 | 112.0° | 109.5° |
| C27 | C25 | H251 | 108.3° | 109.5° |
| C25 | C27 | H271 | 109.5° | 109.4° |
| C25 | C27 | H272 | 109.5° | 109.5° |
| C25 | C27 | H273 | 109.5° | 109.5° |
| C21 | C23 | N24 | 110.8° | 109.5° |
| C23 | C21 | O22 | 109.5° | 109.5° |
| C21 | C23 | H232 | 109.1° | 109.5° |
| C21 | C23 | H231 | 109.1° | 109.5° |
| C23 | C21 | H211 | 108.9° | 109.5° |
| C23 | N24 | C25 | 109.2° | 111.0° |
| N24 | C23 | H232 | 109.1° | 109.5° |
| N24 | C23 | H231 | 109.1° | 109.4° |
| C23 | N24 | H1 | 109.5° | 111.0° |
| N24 | C25 | C26 | 109.6° | 109.5° |
| N24 | C25 | H251 | 109.2° | 109.5° |
| C25 | N24 | H1 | 109.5° | 111.0° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| C26 | C25 | H251 | 108.2° | 109.4° |
| C08 | C07 | C06 | 119.9° | 119.9° |
| C07 | C08 | C09 | 120.0° | 119.9° |
| C08 | C07 | H071 | 120.1° | 120.1° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C07 | C06 | H061 | 119.9° | 119.9° |
| C06 | C07 | H071 | 120.1° | 120.1° |
| C08 | C09 | C10 | 120.1° | 119.9° |
| C08 | C09 | H091 | 120.0° | 120.1° |
| O22 | C21 | H211 | 110.6° | 109.5° |
| C21 | O22 | H221 | 109.5° | 114.0° |
| C06 | C05 | C10 | 119.6° | 120.2° |
| C06 | C05 | N04 | 119.9° | 119.9° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C09 | C10 | C05 | 120.2° | 120.1° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C10 | C05 | N04 | 120.4° | 119.9° |
| C05 | C10 | H101 | 119.9° | 119.9° |
| C05 | N04 | C02 | 121.6° | 120.0° |
| C05 | N04 | H041 | 119.2° | 120.0° |
| O03 | C02 | N04 | 121.1° | 120.0° |
| O03 | C02 | C01 | 119.2° | 120.1° |
| N04 | C02 | C01 | 119.7° | 120.0° |
| C02 | N04 | H041 | 119.2° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.4° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C17 | C16 | C15 | H161 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.1° | 0.6° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | C17 | C18 | H181 | 179.9° | 179.7° |
| C17 | C16 | C15 | H151 | 179.9° | 179.8° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C13 | H181 | 180.0° | 179.1° |
| C17 | C18 | C13 | C14 | 0.2° | 0.9° |
| C17 | C18 | C13 | N12 | 180.0° | 179.2° |
| C18 | C17 | C16 | H161 | 180.0° | 179.7° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | O19 | 179.8° | 179.4° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.6° |
| C18 | C13 | C14 | N12 | 179.9° | 180.0° |
| C18 | C13 | C14 | O19 | 179.8° | 180.0° |
| C18 | C13 | N12 | N11 | 0.2° | 0.0° |
| C13 | C18 | C17 | H171 | 179.9° | 179.5° |
| C15 | C14 | C13 | O19 | 179.5° | 179.4° |
| C15 | C14 | C13 | N12 | 179.9° | 179.4° |
| C15 | C14 | O19 | C20 | 26.8° | 0.6° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C14 | C13 | N12 | N11 | 179.6° | 179.9° |
| C13 | C14 | O19 | C20 | 153.6° | 180.0° |
| C14 | C13 | C18 | H181 | 179.8° | 180.0° |
| C13 | C14 | C15 | H151 | 179.7° | 180.0° |
| N12 | C13 | C14 | O19 | 0.3° | 0.0° |
| C13 | N12 | N11 | C08 | 179.9° | 180.0° |
| N12 | C13 | C18 | H181 | 0.0° | 0.0° |
| C14 | O19 | C20 | C21 | 169.5° | 180.0° |
| O19 | C14 | C15 | H151 | 0.2° | 0.5° |
| C14 | O19 | C20 | H202 | 70.8° | 59.9° |
| C14 | O19 | C20 | H201 | 49.7° | 60.0° |
| N12 | N11 | C08 | C07 | 179.8° | 179.9° |
| N12 | N11 | C08 | C09 | 0.1° | 0.2° |
| N11 | C08 | C07 | C09 | 180.0° | 179.9° |
| N11 | C08 | C07 | C06 | 180.0° | 179.9° |
| N11 | C08 | C09 | C10 | 180.0° | 179.7° |
| N11 | C08 | C07 | H071 | 0.0° | 0.2° |
| N11 | C08 | C09 | H091 | 0.0° | 0.1° |
| O19 | C20 | C21 | H202 | 119.8° | 120.0° |
| O19 | C20 | C21 | H201 | 119.7° | 120.0° |
| O19 | C20 | C21 | C23 | 71.2° | 175.0° |
| O19 | C20 | C21 | O22 | 168.8° | 65.0° |
| O19 | C20 | H202 | H201 | 120.8° | 120.0° |
| O19 | C20 | C21 | H211 | 47.4° | 55.0° |
| C20 | C21 | C23 | O22 | 120.4° | 120.0° |
| C20 | C21 | C23 | H211 | 118.6° | 120.0° |
| C20 | C21 | C23 | N24 | 175.9° | 180.0° |
| C20 | C21 | O22 | H211 | 120.3° | 120.0° |
| C20 | C21 | C23 | H232 | 63.9° | 60.0° |
| C20 | C21 | C23 | H231 | 55.6° | 60.0° |
| C21 | C20 | H202 | H201 | 120.8° | 120.0° |
| C20 | C21 | O22 | H221 | 180.0° | 60.0° |
| C27 | C25 | N24 | C23 | 128.6° | 155.0° |
| C27 | C25 | N24 | C26 | 123.2° | 120.0° |
| C27 | C25 | N24 | H251 | 118.4° | 120.0° |
| C27 | C25 | C26 | H251 | 119.2° | 120.0° |
| C27 | C25 | C26 | H262 | 180.0° | 180.0° |
| C27 | C25 | C26 | H261 | 60.0° | 60.0° |
| C27 | C25 | C26 | H263 | 60.0° | 60.0° |
| C25 | C27 | H271 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H273 | 120.0° | 120.0° |
| C25 | C27 | H272 | H273 | 120.0° | 120.0° |
| C27 | C25 | N24 | H1 | 111.5° | 81.0° |
| C21 | C23 | N24 | H232 | 120.2° | 120.0° |
| C21 | C23 | N24 | H231 | 120.2° | 120.0° |
| C21 | C23 | N24 | C25 | 176.5° | 180.0° |
| C23 | C21 | O22 | H211 | 120.0° | 120.0° |
| C21 | C23 | H232 | H231 | 119.4° | 120.0° |
| C23 | C21 | C20 | H202 | 169.0° | 55.0° |
| C23 | C21 | C20 | H201 | 48.5° | 65.0° |
| C21 | C23 | N24 | H1 | 56.5° | 56.0° |
| C23 | C21 | O22 | H221 | 60.2° | 60.0° |
| C23 | N24 | C25 | H1 | 119.9° | 124.0° |
| C23 | N24 | C25 | C26 | 108.2° | 85.0° |
| N24 | C23 | C21 | O22 | 63.8° | 60.0° |
| C23 | N24 | C25 | H251 | 10.2° | 35.0° |
| N24 | C23 | H232 | H231 | 119.4° | 120.0° |
| N24 | C23 | C21 | H211 | 57.3° | 60.0° |
| N24 | C25 | C26 | H251 | 119.0° | 120.0° |
| N24 | C25 | C26 | H262 | 58.2° | 60.0° |
| N24 | C25 | C26 | H261 | 61.8° | 60.0° |
| N24 | C25 | C26 | H263 | 178.2° | 180.0° |
| C25 | N24 | C23 | H232 | 63.3° | 60.0° |
| C25 | N24 | C23 | H231 | 56.3° | 60.0° |
| N24 | C25 | C27 | H271 | 180.0° | 60.0° |
| N24 | C25 | C27 | H272 | 60.0° | 180.0° |
| N24 | C25 | C27 | H273 | 60.0° | 60.0° |
| C25 | C26 | H262 | H261 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C26 | C25 | C27 | H271 | 58.2° | 180.0° |
| C26 | C25 | C27 | H272 | 61.7° | 60.0° |
| C26 | C25 | C27 | H273 | 178.2° | 60.0° |
| C26 | C25 | N24 | H1 | 11.7° | 39.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.4° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.2° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 0.3° | 0.1° |
| C07 | C06 | C05 | N04 | 179.8° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.6° |
| C08 | C09 | C10 | C05 | 0.2° | 0.4° |
| C08 | C09 | C10 | H101 | 179.8° | 179.8° |
| C09 | C08 | C07 | H071 | 180.0° | 179.9° |
| O22 | C21 | C23 | H232 | 56.4° | 60.0° |
| O22 | C21 | C23 | H231 | 176.0° | 180.0° |
| O22 | C21 | C20 | H202 | 49.0° | 175.0° |
| O22 | C21 | C20 | H201 | 71.5° | 55.0° |
| C06 | C05 | C10 | C09 | 0.3° | 0.3° |
| C06 | C05 | C10 | N04 | 179.5° | 179.9° |
| C06 | C05 | N04 | C02 | 145.6° | 144.9° |
| C06 | C05 | C10 | H101 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 179.7° |
| C06 | C05 | N04 | H041 | 34.4° | 35.0° |
| C09 | C10 | C05 | H101 | 180.0° | 179.8° |
| C09 | C10 | C05 | N04 | 179.9° | 179.8° |
| C10 | C05 | N04 | C02 | 34.9° | 35.2° |
| C10 | C05 | C06 | H061 | 179.7° | 180.0° |
| C05 | C10 | C09 | H091 | 179.8° | 180.0° |
| C10 | C05 | N04 | H041 | 145.1° | 144.9° |
| C05 | N04 | C02 | O03 | 0.1° | 4.6° |
| C05 | N04 | C02 | H041 | 180.0° | 179.9° |
| C05 | N04 | C02 | C01 | 179.9° | 175.4° |
| N04 | C05 | C10 | H101 | 0.1° | 0.0° |
| N04 | C05 | C06 | H061 | 0.2° | 0.1° |
| O03 | C02 | N04 | C01 | 179.9° | 180.0° |
| O03 | C02 | C01 | H012 | 0.0° | 180.0° |
| O03 | C02 | C01 | H011 | 120.0° | 60.0° |
| O03 | C02 | C01 | H013 | 120.0° | 60.0° |
| O03 | C02 | N04 | H041 | 179.9° | 175.5° |
| N04 | C02 | C01 | H012 | 179.9° | 0.0° |
| N04 | C02 | C01 | H011 | 59.9° | 120.0° |
| N04 | C02 | C01 | H013 | 60.1° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C01 | C02 | N04 | H041 | 0.0° | 4.5° |
| H161 | C16 | C15 | H151 | 0.1° | 0.1° |
| H161 | C16 | C17 | H171 | 0.0° | 0.3° |
| H101 | C10 | C09 | H091 | 0.2° | 0.2° |
| H181 | C18 | C17 | H171 | 0.1° | 0.4° |
| H262 | C26 | H261 | H263 | 120.0° | 120.0° |
| H262 | C26 | C25 | H251 | 60.8° | 60.0° |
| H261 | C26 | C25 | H251 | 179.2° | 180.0° |
| H263 | C26 | C25 | H251 | 59.2° | 60.0° |
| H251 | C25 | C27 | H271 | 61.0° | 60.0° |
| H251 | C25 | C27 | H272 | 179.0° | 59.9° |
| H251 | C25 | C27 | H273 | 59.0° | 180.0° |
| H251 | C25 | N24 | H1 | 130.1° | 159.0° |
| H232 | C23 | C21 | H211 | 177.5° | 180.0° |
| H232 | C23 | N24 | H1 | 176.8° | 176.0° |
| H231 | C23 | C21 | H211 | 63.0° | 60.0° |
| H231 | C23 | N24 | H1 | 63.7° | 64.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.3° |
| H202 | C20 | C21 | H211 | 72.4° | 65.0° |
| H201 | C20 | C21 | H211 | 167.1° | 175.0° |
| H211 | C21 | O22 | H221 | 59.7° | 180.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
