01J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O10 | doub | 1.21Å | 1.27Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | N13 | sing | 1.47Å | 1.46Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C21 | sing | 1.51Å | 1.56Å | |
| C12 | C31 | sing | 1.51Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | C14 | sing | 1.47Å | 1.38Å | |
| N13 | HN3 | sing | 1.01Å | 1.00Å | |
| C14 | O14 | sing | 1.43Å | 1.45Å | |
| C14 | N41 | sing | 1.47Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O14 | HO4 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.48Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.45Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.44Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.47Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.43Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | doub | 1.38Å | 1.48Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| N41 | C42 | sing | 1.47Å | 1.51Å | |
| N41 | C46 | sing | 1.47Å | 1.55Å | |
| C42 | C43 | sing | 1.53Å | 1.55Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | O44 | sing | 1.43Å | 1.43Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| O44 | C45 | sing | 1.43Å | 1.56Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C10 | OXT | sing | 1.34Å | 22.30Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C10 | C11 | 114.2° | 119.9° |
| O10 | C10 | OXT | 78.9° | 120.0° |
| C10 | C11 | C12 | 108.5° | 109.4° |
| C10 | C11 | N13 | 112.0° | 109.5° |
| C10 | C11 | H11 | 106.8° | 109.5° |
| C11 | C10 | OXT | 101.8° | 120.0° |
| C12 | C11 | N13 | 104.0° | 109.5° |
| C12 | C11 | H11 | 114.5° | 109.4° |
| C11 | C12 | C21 | 115.8° | 109.5° |
| C11 | C12 | C31 | 109.1° | 109.5° |
| C11 | C12 | H12 | 103.7° | 109.5° |
| N13 | C11 | H11 | 111.1° | 109.5° |
| C11 | N13 | C14 | 115.0° | 111.0° |
| C11 | N13 | HN3 | 107.7° | 111.0° |
| C21 | C12 | C31 | 103.5° | 109.5° |
| C21 | C12 | H12 | 109.3° | 109.5° |
| C12 | C21 | C22 | 119.2° | 120.0° |
| C12 | C21 | C26 | 118.0° | 120.0° |
| C31 | C12 | H12 | 115.9° | 109.5° |
| C12 | C31 | C32 | 119.7° | 120.0° |
| C12 | C31 | C36 | 115.4° | 120.0° |
| C14 | N13 | HN3 | 107.7° | 111.0° |
| N13 | C14 | O14 | 106.1° | 109.5° |
| N13 | C14 | N41 | 114.1° | 109.5° |
| N13 | C14 | H14 | 112.5° | 109.4° |
| O14 | C14 | N41 | 118.5° | 109.5° |
| O14 | C14 | H14 | 107.4° | 109.5° |
| C14 | O14 | HO4 | 109.5° | 114.0° |
| N41 | C14 | H14 | 98.0° | 109.5° |
| C14 | N41 | C42 | 114.0° | 111.0° |
| C14 | N41 | C46 | 109.9° | 111.0° |
| C22 | C21 | C26 | 122.4° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.0° |
| C21 | C22 | H22 | 119.5° | 120.0° |
| C21 | C26 | C25 | 115.0° | 120.0° |
| C21 | C26 | H26 | 122.5° | 120.0° |
| C23 | C22 | H22 | 119.5° | 120.0° |
| C22 | C23 | C24 | 116.9° | 120.0° |
| C22 | C23 | H23 | 121.5° | 120.0° |
| C24 | C23 | H23 | 121.5° | 120.0° |
| C23 | C24 | C25 | 122.8° | 120.0° |
| C23 | C24 | H24 | 118.6° | 120.0° |
| C25 | C24 | H24 | 118.6° | 120.0° |
| C24 | C25 | C26 | 121.8° | 120.0° |
| C24 | C25 | H25 | 119.1° | 120.0° |
| C26 | C25 | H25 | 119.1° | 120.0° |
| C25 | C26 | H26 | 122.5° | 120.0° |
| C32 | C31 | C36 | 124.6° | 120.0° |
| C31 | C32 | C33 | 116.3° | 120.0° |
| C31 | C32 | H32 | 121.9° | 120.0° |
| C31 | C36 | C35 | 118.4° | 120.0° |
| C31 | C36 | H36 | 120.8° | 120.0° |
| C33 | C32 | H32 | 121.8° | 120.0° |
| C32 | C33 | C34 | 119.6° | 120.0° |
| C32 | C33 | H33 | 120.2° | 120.0° |
| C34 | C33 | H33 | 120.2° | 120.0° |
| C33 | C34 | C35 | 123.5° | 120.0° |
| C33 | C34 | H34 | 118.3° | 120.0° |
| C35 | C34 | H34 | 118.3° | 120.0° |
| C34 | C35 | C36 | 117.5° | 120.0° |
| C34 | C35 | H35 | 121.3° | 120.0° |
| C36 | C35 | H35 | 121.3° | 120.0° |
| C35 | C36 | H36 | 120.8° | 120.0° |
| C42 | N41 | C46 | 118.2° | 110.8° |
| N41 | C42 | C43 | 113.7° | 109.3° |
| N41 | C42 | H421 | 108.1° | 109.5° |
| N41 | C42 | H422 | 108.1° | 109.6° |
| N41 | C46 | C45 | 113.0° | 109.3° |
| N41 | C46 | H461 | 108.3° | 109.5° |
| N41 | C46 | H462 | 108.3° | 109.5° |
| C43 | C42 | H421 | 108.1° | 109.5° |
| C43 | C42 | H422 | 108.1° | 109.5° |
| C42 | C43 | O44 | 103.9° | 109.3° |
| C42 | C43 | H431 | 111.4° | 109.5° |
| C42 | C43 | H432 | 111.4° | 109.5° |
| H421 | C42 | H422 | 110.8° | 109.5° |
| O44 | C43 | H431 | 111.3° | 109.5° |
| O44 | C43 | H432 | 111.4° | 109.5° |
| C43 | O44 | C45 | 119.2° | 113.8° |
| H431 | C43 | H432 | 107.5° | 109.6° |
| O44 | C45 | C46 | 109.2° | 109.2° |
| O44 | C45 | H451 | 109.6° | 109.6° |
| O44 | C45 | H452 | 109.6° | 109.5° |
| C46 | C45 | H451 | 109.6° | 109.5° |
| C46 | C45 | H452 | 109.6° | 109.5° |
| C45 | C46 | H461 | 108.3° | 109.5° |
| C45 | C46 | H462 | 108.3° | 109.5° |
| H451 | C45 | H452 | 109.4° | 109.6° |
| H461 | C46 | H462 | 110.7° | 109.5° |
| C10 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C10 | C11 | OXT | 83.1° | 179.8° |
| O10 | C10 | C11 | C12 | 64.4° | 98.8° |
| O10 | C10 | C11 | N13 | 49.9° | 21.3° |
| O10 | C10 | C11 | H11 | 171.8° | 141.3° |
| O10 | C10 | OXT | HXT | 90.0° | 0.1° |
| C10 | C11 | C12 | N13 | 119.4° | 120.1° |
| C10 | C11 | C12 | H11 | 119.2° | 119.9° |
| C10 | C11 | N13 | H11 | 119.4° | 120.0° |
| C10 | C11 | C12 | C21 | 75.7° | 63.3° |
| C10 | C11 | C12 | C31 | 168.0° | 56.7° |
| C10 | C11 | C12 | H12 | 43.9° | 176.7° |
| C10 | C11 | N13 | C14 | 129.5° | 84.9° |
| C10 | C11 | N13 | HN3 | 110.5° | 151.0° |
| C11 | C10 | OXT | HXT | 90.0° | 179.7° |
| C12 | C11 | N13 | H11 | 123.6° | 120.0° |
| C11 | C12 | C21 | C31 | 119.4° | 120.0° |
| C11 | C12 | C21 | H12 | 116.5° | 120.0° |
| C11 | C12 | C31 | H12 | 116.5° | 120.0° |
| C12 | C11 | N13 | C14 | 113.5° | 155.0° |
| C12 | C11 | N13 | HN3 | 6.5° | 31.0° |
| C11 | C12 | C21 | C22 | 133.0° | 144.9° |
| C11 | C12 | C21 | C26 | 40.0° | 35.4° |
| C11 | C12 | C31 | C32 | 41.3° | 110.1° |
| C11 | C12 | C31 | C36 | 143.8° | 70.2° |
| C12 | C11 | C10 | OXT | 18.7° | 81.5° |
| N13 | C11 | C12 | C21 | 164.9° | 176.6° |
| N13 | C11 | C12 | C31 | 48.6° | 63.4° |
| N13 | C11 | C12 | H12 | 75.5° | 56.6° |
| C11 | N13 | C14 | HN3 | 120.0° | 124.1° |
| C11 | N13 | C14 | O14 | 48.7° | 74.9° |
| C11 | N13 | C14 | N41 | 179.0° | 165.0° |
| C11 | N13 | C14 | H14 | 68.5° | 45.0° |
| N13 | C11 | C10 | OXT | 133.0° | 158.5° |
| H11 | C11 | C12 | C21 | 43.5° | 56.6° |
| H11 | C11 | C12 | C31 | 72.8° | 176.7° |
| H11 | C11 | C12 | H12 | 163.1° | 63.4° |
| H11 | C11 | N13 | C14 | 10.1° | 35.1° |
| H11 | C11 | N13 | HN3 | 130.2° | 89.0° |
| H11 | C11 | C10 | OXT | 105.2° | 38.5° |
| C21 | C12 | C31 | H12 | 119.6° | 120.0° |
| C12 | C21 | C22 | C26 | 172.8° | 179.7° |
| C12 | C21 | C22 | C23 | 170.4° | 180.0° |
| C12 | C21 | C22 | H22 | 9.6° | 0.0° |
| C12 | C21 | C26 | C25 | 170.6° | 179.8° |
| C12 | C21 | C26 | H26 | 9.4° | 0.0° |
| C21 | C12 | C31 | C32 | 82.6° | 129.9° |
| C21 | C12 | C31 | C36 | 92.3° | 49.8° |
| C31 | C12 | C21 | C22 | 107.6° | 24.9° |
| C31 | C12 | C21 | C26 | 79.3° | 155.4° |
| C12 | C31 | C32 | C36 | 174.4° | 179.7° |
| C12 | C31 | C32 | C33 | 176.5° | 180.0° |
| C12 | C31 | C32 | H32 | 3.5° | 0.0° |
| C12 | C31 | C36 | C35 | 177.0° | 179.8° |
| C12 | C31 | C36 | H36 | 2.9° | 0.0° |
| H12 | C12 | C21 | C22 | 16.5° | 95.1° |
| H12 | C12 | C21 | C26 | 156.6° | 84.6° |
| H12 | C12 | C31 | C32 | 157.8° | 9.9° |
| H12 | C12 | C31 | C36 | 27.3° | 169.8° |
| N13 | C14 | O14 | N41 | 129.8° | 120.0° |
| N13 | C14 | O14 | H14 | 120.5° | 119.9° |
| N13 | C14 | N41 | H14 | 119.1° | 119.9° |
| N13 | C14 | O14 | HO4 | 180.0° | 60.0° |
| N13 | C14 | N41 | C42 | 74.5° | 174.9° |
| N13 | C14 | N41 | C46 | 150.2° | 61.4° |
| HN3 | N13 | C14 | O14 | 168.7° | 161.0° |
| HN3 | N13 | C14 | N41 | 59.0° | 41.0° |
| HN3 | N13 | C14 | H14 | 51.5° | 79.0° |
| O14 | C14 | N41 | H14 | 114.8° | 120.0° |
| O14 | C14 | N41 | C42 | 159.4° | 65.0° |
| O14 | C14 | N41 | C46 | 24.1° | 58.6° |
| N41 | C14 | O14 | HO4 | 50.1° | 60.0° |
| C14 | N41 | C42 | C46 | 131.3° | 123.8° |
| C14 | N41 | C42 | C43 | 86.5° | 177.6° |
| C14 | N41 | C42 | H421 | 33.5° | 62.5° |
| C14 | N41 | C42 | H422 | 153.5° | 57.7° |
| C14 | N41 | C46 | C45 | 97.6° | 177.6° |
| C14 | N41 | C46 | H461 | 142.4° | 57.7° |
| C14 | N41 | C46 | H462 | 22.4° | 62.4° |
| H14 | C14 | O14 | HO4 | 59.5° | 180.0° |
| H14 | C14 | N41 | C42 | 44.5° | 55.0° |
| H14 | C14 | N41 | C46 | 90.7° | 178.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | C26 | C25 | 2.3° | 0.5° |
| C22 | C21 | C26 | H26 | 177.7° | 179.7° |
| C26 | C21 | C22 | C23 | 2.4° | 0.3° |
| C26 | C21 | C22 | H22 | 177.6° | 179.7° |
| C21 | C26 | C25 | C24 | 0.2° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 2.7° | 0.0° |
| C22 | C23 | C24 | H24 | 177.4° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 2.8° | 0.2° |
| C23 | C24 | C25 | H25 | 177.2° | 180.0° |
| H23 | C23 | C24 | C25 | 177.4° | 180.0° |
| H23 | C23 | C24 | H24 | 2.6° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.8° | 179.8° |
| H24 | C24 | C25 | C26 | 177.3° | 179.8° |
| H24 | C24 | C25 | H25 | 2.7° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.4° | 0.1° |
| C31 | C32 | C33 | H33 | 179.7° | 180.0° |
| C32 | C31 | C36 | C35 | 2.4° | 0.5° |
| C32 | C31 | C36 | H36 | 177.6° | 179.7° |
| C36 | C31 | C32 | C33 | 2.1° | 0.3° |
| C36 | C31 | C32 | H32 | 177.9° | 179.7° |
| C31 | C36 | C35 | C34 | 1.0° | 0.5° |
| C31 | C36 | C35 | H36 | 180.0° | 179.8° |
| C31 | C36 | C35 | H35 | 179.0° | 179.7° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.9° | 0.1° |
| C32 | C33 | C34 | H34 | 179.0° | 179.9° |
| H32 | C32 | C33 | C34 | 179.6° | 180.0° |
| H32 | C32 | C33 | H33 | 0.3° | 0.0° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.6° | 0.3° |
| C33 | C34 | C35 | H35 | 179.4° | 180.0° |
| H33 | C33 | C34 | C35 | 179.0° | 180.0° |
| H33 | C33 | C34 | H34 | 1.0° | 0.1° |
| C34 | C35 | C36 | H35 | 180.0° | 179.8° |
| C34 | C35 | C36 | H36 | 179.0° | 179.7° |
| H34 | C34 | C35 | C36 | 179.3° | 179.9° |
| H34 | C34 | C35 | H35 | 0.7° | 0.1° |
| H35 | C35 | C36 | H36 | 1.0° | 0.1° |
| N41 | C42 | C43 | H421 | 120.0° | 119.9° |
| N41 | C42 | C43 | H422 | 120.0° | 120.0° |
| N41 | C42 | H421 | H422 | 118.2° | 120.2° |
| N41 | C42 | C43 | O44 | 54.6° | 56.8° |
| N41 | C42 | C43 | H431 | 65.4° | 176.8° |
| N41 | C42 | C43 | H432 | 174.6° | 63.1° |
| C42 | N41 | C46 | C45 | 35.5° | 58.6° |
| C42 | N41 | C46 | H461 | 84.4° | 178.5° |
| C42 | N41 | C46 | H462 | 155.5° | 61.4° |
| C46 | N41 | C42 | C43 | 44.8° | 58.6° |
| C46 | N41 | C42 | H421 | 164.8° | 61.3° |
| C46 | N41 | C42 | H422 | 75.2° | 178.5° |
| N41 | C46 | C45 | O44 | 36.6° | 56.8° |
| N41 | C46 | C45 | H461 | 120.0° | 119.9° |
| N41 | C46 | C45 | H462 | 120.0° | 119.9° |
| N41 | C46 | C45 | H451 | 83.4° | 176.8° |
| N41 | C46 | C45 | H452 | 156.6° | 63.1° |
| N41 | C46 | H461 | H462 | 118.6° | 120.1° |
| C43 | C42 | H421 | H422 | 118.3° | 120.1° |
| C42 | C43 | O44 | H431 | 120.0° | 120.0° |
| C42 | C43 | O44 | H432 | 120.0° | 119.9° |
| C42 | C43 | H431 | H432 | 122.3° | 120.1° |
| C42 | C43 | O44 | C45 | 64.4° | 58.6° |
| H421 | C42 | C43 | O44 | 174.6° | 63.1° |
| H421 | C42 | C43 | H431 | 54.6° | 56.9° |
| H421 | C42 | C43 | H432 | 65.5° | 177.0° |
| H422 | C42 | C43 | O44 | 65.4° | 176.8° |
| H422 | C42 | C43 | H431 | 174.6° | 63.3° |
| H422 | C42 | C43 | H432 | 54.6° | 56.9° |
| O44 | C43 | H431 | H432 | 122.2° | 120.1° |
| C43 | O44 | C45 | C46 | 57.7° | 58.6° |
| C43 | O44 | C45 | H451 | 62.3° | 178.6° |
| C43 | O44 | C45 | H452 | 177.7° | 61.2° |
| H431 | C43 | O44 | C45 | 55.6° | 178.6° |
| H432 | C43 | O44 | C45 | 175.6° | 61.3° |
| O44 | C45 | C46 | H451 | 120.0° | 120.0° |
| O44 | C45 | C46 | H452 | 120.0° | 119.9° |
| O44 | C45 | H451 | H452 | 120.1° | 120.1° |
| O44 | C45 | C46 | H461 | 83.4° | 176.7° |
| O44 | C45 | C46 | H462 | 156.6° | 63.1° |
| C46 | C45 | H451 | H452 | 120.2° | 120.1° |
| C45 | C46 | H461 | H462 | 118.5° | 120.1° |
| H451 | C45 | C46 | H461 | 156.6° | 63.3° |
| H451 | C45 | C46 | H462 | 36.6° | 56.9° |
| H452 | C45 | C46 | H461 | 36.6° | 56.9° |
| H452 | C45 | C46 | H462 | 83.4° | 177.0° |
