A1JNC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.22Å | 1.21Å | |
| C09 | C08 | sing | 1.41Å | 1.50Å | |
| C09 | C11 | sing | 1.47Å | 1.54Å | |
| C08 | C07 | doub | 1.36Å | 1.36Å | |
| O15 | C11 | sing | 1.36Å | 1.35Å | |
| C11 | C12 | doub | 1.36Å | 1.34Å | |
| CL23 | C19 | sing | 1.74Å | 1.80Å | |
| C18 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | N06 | sing | 1.34Å | 1.50Å | |
| N17 | C16 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | N06 | sing | 1.38Å | 1.48Å | |
| C12 | C13 | sing | 1.48Å | 1.54Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| N06 | N05 | sing | 1.41Å | 1.49Å | |
| O14 | C13 | doub | 1.22Å | 1.24Å | |
| C13 | N03 | sing | 1.35Å | 1.44Å | |
| C16 | N05 | sing | 1.39Å | 1.51Å | |
| C16 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| N05 | C04 | sing | 1.48Å | 1.54Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| N03 | C04 | sing | 1.47Å | 1.43Å | |
| N03 | C02 | sing | 1.47Å | 1.52Å | |
| C02 | C24 | sing | 1.51Å | 1.58Å | |
| C02 | C01 | sing | 1.53Å | 1.59Å | |
| C24 | C29 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | C08 | 122.2° | 120.9° |
| O10 | C09 | C11 | 124.6° | 121.0° |
| C08 | C09 | C11 | 113.1° | 118.2° |
| C09 | C08 | C07 | 122.9° | 119.6° |
| C09 | C08 | H081 | 118.5° | 120.2° |
| C09 | C11 | O15 | 113.9° | 120.9° |
| C09 | C11 | C12 | 122.2° | 118.3° |
| C08 | C07 | N06 | 123.8° | 121.5° |
| C08 | C07 | H071 | 118.1° | 119.2° |
| C07 | C08 | H081 | 118.5° | 120.2° |
| O15 | C11 | C12 | 123.7° | 120.9° |
| C11 | O15 | H151 | 109.5° | 114.0° |
| C11 | C12 | N06 | 124.4° | 120.3° |
| C11 | C12 | C13 | 125.2° | 121.1° |
| CL23 | C19 | C18 | 115.7° | 120.3° |
| CL23 | C19 | C20 | 122.7° | 120.3° |
| N17 | C18 | C19 | 119.1° | 120.8° |
| C18 | N17 | C16 | 121.9° | 121.6° |
| N17 | C18 | H181 | 120.5° | 119.6° |
| C18 | C19 | C20 | 121.5° | 119.3° |
| C19 | C18 | H181 | 120.5° | 119.6° |
| C07 | N06 | C12 | 113.5° | 122.1° |
| C07 | N06 | N05 | 122.6° | 121.0° |
| N06 | C07 | H071 | 118.1° | 119.2° |
| N17 | C16 | N05 | 115.7° | 119.7° |
| N17 | C16 | C21 | 122.3° | 120.6° |
| N06 | C12 | C13 | 110.3° | 118.6° |
| C12 | N06 | N05 | 122.8° | 116.9° |
| C12 | C13 | O14 | 117.6° | 120.3° |
| C12 | C13 | N03 | 124.5° | 119.3° |
| C19 | C20 | C21 | 119.6° | 118.5° |
| C19 | C20 | H201 | 120.2° | 120.8° |
| N06 | N05 | C16 | 117.0° | 121.9° |
| N06 | N05 | C04 | 105.9° | 116.3° |
| O14 | C13 | N03 | 117.8° | 120.4° |
| C13 | N03 | C04 | 113.6° | 119.4° |
| C13 | N03 | C02 | 121.0° | 120.3° |
| N05 | C16 | C21 | 121.7° | 119.7° |
| C16 | N05 | C04 | 113.6° | 121.9° |
| C16 | C21 | C20 | 115.5° | 119.1° |
| C16 | C21 | C22 | 122.0° | 120.4° |
| C20 | C21 | C22 | 122.4° | 120.5° |
| C21 | C20 | H201 | 120.2° | 120.7° |
| N05 | C04 | N03 | 115.5° | 108.1° |
| N05 | C04 | H041 | 107.9° | 109.7° |
| N05 | C04 | H042 | 108.0° | 109.8° |
| C26 | C25 | C24 | 121.8° | 120.0° |
| C25 | C26 | C27 | 119.3° | 120.0° |
| C26 | C25 | H251 | 119.1° | 120.0° |
| C25 | C26 | H261 | 120.4° | 120.0° |
| C25 | C24 | C02 | 120.5° | 120.0° |
| C25 | C24 | C29 | 117.5° | 120.0° |
| C24 | C25 | H251 | 119.1° | 120.0° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | H261 | 120.3° | 120.0° |
| C26 | C27 | H271 | 120.0° | 119.9° |
| C04 | N03 | C02 | 124.9° | 120.3° |
| N03 | C04 | H041 | 108.0° | 109.7° |
| N03 | C04 | H042 | 107.9° | 109.7° |
| N03 | C02 | C24 | 108.0° | 109.5° |
| N03 | C02 | C01 | 109.2° | 109.5° |
| N03 | C02 | H021 | 109.8° | 109.4° |
| C24 | C02 | C01 | 111.9° | 109.5° |
| C02 | C24 | C29 | 121.5° | 120.0° |
| C24 | C02 | H021 | 109.0° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.9° | 109.5° |
| C24 | C29 | C28 | 120.7° | 120.0° |
| C24 | C29 | H291 | 119.7° | 120.0° |
| C27 | C28 | C29 | 120.2° | 120.0° |
| C28 | C27 | H271 | 120.0° | 120.0° |
| C27 | C28 | H281 | 119.9° | 120.0° |
| C29 | C28 | H281 | 119.9° | 120.0° |
| C28 | C29 | H291 | 119.7° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.8° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | C08 | C11 | 176.0° | 179.9° |
| O10 | C09 | C08 | C07 | 175.5° | 179.6° |
| O10 | C09 | C11 | O15 | 0.2° | 0.2° |
| O10 | C09 | C11 | C12 | 176.2° | 179.7° |
| O10 | C09 | C08 | H081 | 4.5° | 0.5° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C11 | O15 | 175.7° | 179.8° |
| C08 | C09 | C11 | C12 | 0.3° | 0.3° |
| C09 | C08 | C07 | N06 | 1.1° | 0.2° |
| C09 | C08 | C07 | H071 | 178.9° | 179.9° |
| C11 | C09 | C08 | C07 | 0.5° | 0.5° |
| C09 | C11 | O15 | C12 | 175.9° | 179.9° |
| C09 | C11 | C12 | N06 | 2.7° | 0.4° |
| C09 | C11 | C12 | C13 | 173.2° | 179.0° |
| C11 | C09 | C08 | H081 | 179.5° | 179.5° |
| C09 | C11 | O15 | H151 | 0.1° | 0.1° |
| C08 | C07 | N06 | H071 | 180.0° | 179.9° |
| C08 | C07 | N06 | C12 | 3.2° | 0.9° |
| C08 | C07 | N06 | N05 | 171.2° | 178.9° |
| O15 | C11 | C12 | N06 | 172.8° | 179.5° |
| O15 | C11 | C12 | C13 | 11.3° | 1.1° |
| C11 | C12 | N06 | C07 | 4.0° | 1.0° |
| C11 | C12 | N06 | C13 | 176.4° | 179.4° |
| C11 | C12 | N06 | N05 | 172.0° | 178.8° |
| C11 | C12 | C13 | O14 | 18.2° | 17.8° |
| C11 | C12 | C13 | N03 | 163.2° | 161.9° |
| C12 | C11 | O15 | H151 | 176.0° | 180.0° |
| CL23 | C19 | C18 | N17 | 177.9° | 180.0° |
| CL23 | C19 | C18 | C20 | 177.8° | 180.0° |
| CL23 | C19 | C20 | C21 | 178.5° | 179.8° |
| CL23 | C19 | C18 | H181 | 2.1° | 0.0° |
| CL23 | C19 | C20 | H201 | 1.5° | 0.0° |
| N17 | C18 | C19 | H181 | 180.0° | 179.9° |
| N17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | N17 | C16 | N05 | 174.8° | 180.0° |
| C18 | N17 | C16 | C21 | 0.5° | 0.2° |
| C19 | C18 | N17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | C21 | 0.9° | 0.2° |
| C18 | C19 | C20 | H201 | 179.2° | 180.0° |
| C07 | N06 | C12 | N05 | 167.9° | 179.8° |
| C07 | N06 | C12 | C13 | 172.4° | 178.4° |
| C07 | N06 | N05 | C16 | 79.8° | 35.6° |
| C07 | N06 | N05 | C04 | 152.5° | 144.4° |
| N06 | C07 | C08 | H081 | 178.9° | 179.9° |
| N17 | C16 | N05 | N06 | 19.6° | 96.3° |
| N17 | C16 | N05 | C21 | 174.3° | 179.7° |
| N17 | C16 | C21 | C20 | 1.2° | 0.5° |
| N17 | C16 | N05 | C04 | 104.2° | 83.7° |
| N17 | C16 | C21 | C22 | 179.3° | 179.7° |
| C16 | N17 | C18 | H181 | 179.9° | 180.0° |
| N06 | C12 | C13 | O14 | 158.2° | 161.5° |
| N06 | C12 | C13 | N03 | 20.4° | 18.8° |
| C12 | N06 | N05 | C16 | 87.0° | 144.6° |
| C12 | N06 | N05 | C04 | 40.7° | 35.4° |
| C12 | N06 | C07 | H071 | 176.8° | 179.2° |
| C13 | C12 | N06 | N05 | 4.5° | 1.8° |
| C12 | C13 | O14 | N03 | 178.8° | 179.7° |
| C12 | C13 | N03 | C04 | 2.2° | 2.7° |
| C12 | C13 | N03 | C02 | 175.0° | 177.0° |
| C19 | C20 | C21 | C16 | 1.4° | 0.5° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 179.4° | 179.8° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| N06 | N05 | C16 | C04 | 123.8° | 180.0° |
| N06 | N05 | C16 | C21 | 154.7° | 83.9° |
| N06 | N05 | C04 | N03 | 60.3° | 53.4° |
| N06 | N05 | C04 | H041 | 60.6° | 66.2° |
| N06 | N05 | C04 | H042 | 178.8° | 173.0° |
| N05 | N06 | C07 | H071 | 8.9° | 1.0° |
| O14 | C13 | N03 | C04 | 176.4° | 177.0° |
| O14 | C13 | N03 | C02 | 3.7° | 3.3° |
| C13 | N03 | C04 | N05 | 40.4° | 36.3° |
| C13 | N03 | C04 | C02 | 172.4° | 179.7° |
| C13 | N03 | C02 | C24 | 109.7° | 58.8° |
| C13 | N03 | C02 | C01 | 128.3° | 61.3° |
| C13 | N03 | C02 | H021 | 9.0° | 178.8° |
| C13 | N03 | C04 | H041 | 80.5° | 83.4° |
| C13 | N03 | C04 | H042 | 161.3° | 156.0° |
| N05 | C16 | C21 | C20 | 175.1° | 179.8° |
| N05 | C16 | C21 | C22 | 6.8° | 0.0° |
| C16 | N05 | C04 | N03 | 69.4° | 126.6° |
| C16 | N05 | C04 | H041 | 169.7° | 113.8° |
| C16 | N05 | C04 | H042 | 51.5° | 6.9° |
| C16 | C21 | C20 | C22 | 178.0° | 179.8° |
| C21 | C16 | N05 | C04 | 81.5° | 96.1° |
| C16 | C21 | C20 | H201 | 178.7° | 179.8° |
| C16 | C21 | C22 | H221 | 91.0° | 85.2° |
| C16 | C21 | C22 | H223 | 148.9° | 154.9° |
| C16 | C21 | C22 | H222 | 29.0° | 34.9° |
| C20 | C21 | C22 | H221 | 91.0° | 94.6° |
| C20 | C21 | C22 | H223 | 29.0° | 25.4° |
| C20 | C21 | C22 | H222 | 148.9° | 145.4° |
| N05 | C04 | N03 | H041 | 120.9° | 119.6° |
| N05 | C04 | N03 | H042 | 120.9° | 119.7° |
| N05 | C04 | N03 | C02 | 132.0° | 143.4° |
| N05 | C04 | H041 | H042 | 117.3° | 120.8° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | C02 | 179.6° | 180.0° |
| C26 | C25 | C24 | C29 | 7.9° | 0.3° |
| C25 | C26 | C27 | C28 | 1.7° | 0.0° |
| C25 | C26 | C27 | H271 | 178.3° | 180.0° |
| C24 | C25 | C26 | C27 | 4.8° | 0.0° |
| C25 | C24 | C02 | N03 | 71.2° | 83.6° |
| C25 | C24 | C02 | C29 | 171.4° | 179.6° |
| C25 | C24 | C02 | C01 | 168.6° | 156.4° |
| C25 | C24 | C29 | C28 | 4.8° | 0.6° |
| C25 | C24 | C02 | H021 | 48.1° | 36.4° |
| C24 | C25 | C26 | H261 | 175.3° | 180.0° |
| C25 | C24 | C29 | H291 | 175.2° | 179.8° |
| C22 | C21 | C20 | H201 | 0.6° | 0.0° |
| C21 | C22 | H221 | H223 | 120.0° | 119.9° |
| C21 | C22 | H221 | H222 | 120.0° | 120.1° |
| C21 | C22 | H223 | H222 | 120.0° | 120.1° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 4.7° | 0.2° |
| C27 | C26 | C25 | H251 | 175.3° | 180.0° |
| C26 | C27 | C28 | H281 | 175.3° | 180.0° |
| C04 | N03 | C02 | C24 | 62.2° | 120.9° |
| C04 | N03 | C02 | C01 | 59.7° | 119.0° |
| C04 | N03 | C02 | H021 | 179.1° | 0.9° |
| N03 | C04 | H041 | H042 | 117.3° | 120.6° |
| N03 | C02 | C24 | C01 | 120.3° | 120.0° |
| N03 | C02 | C24 | H021 | 119.2° | 119.9° |
| N03 | C02 | C01 | H021 | 119.8° | 119.9° |
| N03 | C02 | C24 | C29 | 100.2° | 96.8° |
| N03 | C02 | C01 | H011 | 180.0° | 60.0° |
| N03 | C02 | C01 | H012 | 60.0° | 60.1° |
| N03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C02 | N03 | C04 | H041 | 107.1° | 97.0° |
| C02 | N03 | C04 | H042 | 11.2° | 23.7° |
| C24 | C02 | C01 | H021 | 120.6° | 120.0° |
| C02 | C24 | C29 | C28 | 176.4° | 179.8° |
| C24 | C02 | C01 | H011 | 60.4° | 180.0° |
| C24 | C02 | C01 | H012 | 179.6° | 60.0° |
| C24 | C02 | C01 | H013 | 59.6° | 60.0° |
| C02 | C24 | C25 | H251 | 0.4° | 0.1° |
| C02 | C24 | C29 | H291 | 3.6° | 0.1° |
| C01 | C02 | C24 | C29 | 20.0° | 23.2° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C24 | C29 | C28 | C27 | 1.4° | 0.5° |
| C24 | C29 | C28 | H291 | 180.0° | 179.7° |
| C29 | C24 | C02 | H021 | 140.5° | 143.3° |
| C29 | C24 | C25 | H251 | 172.1° | 179.7° |
| C24 | C29 | C28 | H281 | 178.6° | 179.7° |
| C27 | C28 | C29 | H281 | 180.0° | 179.8° |
| C28 | C27 | C26 | H261 | 178.3° | 180.0° |
| C27 | C28 | C29 | H291 | 178.6° | 179.8° |
| C29 | C28 | C27 | H271 | 175.3° | 179.8° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 60.2° | 60.0° |
| H012 | C01 | C02 | H021 | 59.9° | 180.0° |
| H013 | C01 | C02 | H021 | 179.9° | 60.0° |
| H071 | C07 | C08 | H081 | 1.1° | 0.0° |
| H221 | C22 | H223 | H222 | 120.0° | 120.0° |
| H251 | C25 | C26 | H261 | 4.7° | 0.0° |
| H261 | C26 | C27 | H271 | 1.7° | 0.1° |
| H271 | C27 | C28 | H281 | 4.7° | 0.0° |
| H281 | C28 | C29 | H291 | 1.4° | 0.0° |
