A1JET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.45Å | 1.44Å | |
| O01 | C02 | sing | 1.35Å | 1.33Å | |
| C02 | O02 | doub | 1.22Å | 1.23Å | |
| C02 | C03 | sing | 1.47Å | 1.46Å | |
| C03 | C04 | doub | 1.36Å | 1.34Å | Aromatic |
| C03 | N01 | sing | 1.36Å | 1.36Å | Aromatic |
| C04 | O03 | sing | 1.34Å | 1.51Å | Aromatic |
| O03 | C05 | sing | 1.34Å | 1.49Å | Aromatic |
| C05 | N01 | doub | 1.30Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.48Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C06 | N02 | sing | 1.47Å | 1.49Å | |
| C07 | O04 | sing | 1.43Å | 1.43Å | |
| N02 | C08 | sing | 1.47Å | 1.49Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | C12 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | O05 | sing | 1.43Å | 1.43Å | |
| O05 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H05 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H06 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| N02 | H1 | sing | 1.01Å | 1.00Å | |
| O04 | H08 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O01 | C02 | 111.2° | 117.0° |
| O01 | C01 | H01 | 109.5° | 109.4° |
| O01 | C01 | H02 | 109.5° | 109.4° |
| O01 | C01 | H03 | 109.5° | 109.5° |
| O01 | C02 | O02 | 125.0° | 120.0° |
| O01 | C02 | C03 | 109.5° | 120.0° |
| O02 | C02 | C03 | 125.4° | 120.0° |
| C02 | C03 | C04 | 123.5° | 126.5° |
| C02 | C03 | N01 | 123.9° | 126.5° |
| C04 | C03 | N01 | 112.7° | 107.1° |
| C03 | C04 | O03 | 110.1° | 107.0° |
| C03 | C04 | H04 | 124.9° | 126.6° |
| C03 | N01 | C05 | 106.3° | 108.5° |
| C04 | O03 | C05 | 97.8° | 108.2° |
| O03 | C04 | H04 | 124.9° | 126.4° |
| O03 | C05 | N01 | 113.1° | 109.3° |
| O03 | C05 | C06 | 124.4° | 125.3° |
| N01 | C05 | C06 | 122.5° | 125.4° |
| C05 | C06 | C07 | 110.4° | 109.5° |
| C05 | C06 | N02 | 114.0° | 109.5° |
| C05 | C06 | H05 | 106.9° | 109.5° |
| C07 | C06 | N02 | 112.2° | 109.5° |
| C06 | C07 | O04 | 108.2° | 109.4° |
| C07 | C06 | H05 | 106.2° | 109.5° |
| C06 | C07 | H07 | 109.8° | 109.5° |
| C06 | C07 | H06 | 109.8° | 109.5° |
| C06 | N02 | C08 | 118.3° | 111.0° |
| N02 | C06 | H05 | 106.7° | 109.4° |
| C06 | N02 | H1 | 107.2° | 111.0° |
| O04 | C07 | H07 | 109.8° | 109.5° |
| O04 | C07 | H06 | 109.8° | 109.5° |
| C07 | O04 | H08 | 109.5° | 114.0° |
| N02 | C08 | C09 | 108.4° | 109.6° |
| N02 | C08 | C12 | 110.7° | 109.5° |
| N02 | C08 | H10 | 109.3° | 109.6° |
| C08 | N02 | H1 | 107.2° | 111.0° |
| C09 | C08 | C12 | 111.1° | 109.0° |
| C08 | C09 | C10 | 114.5° | 109.2° |
| C09 | C08 | H10 | 108.7° | 109.6° |
| C08 | C09 | H11 | 108.2° | 109.5° |
| C08 | C09 | H12 | 108.2° | 109.5° |
| C08 | C12 | C11 | 116.2° | 109.1° |
| C08 | C12 | H18 | 107.8° | 109.5° |
| C08 | C12 | H17 | 107.8° | 109.6° |
| C12 | C08 | H10 | 108.7° | 109.5° |
| C09 | C10 | O05 | 116.5° | 109.4° |
| C09 | C10 | H13 | 107.7° | 109.5° |
| C09 | C10 | H14 | 107.7° | 109.5° |
| C10 | C09 | H11 | 108.2° | 109.5° |
| C10 | C09 | H12 | 108.2° | 109.5° |
| C10 | O05 | C11 | 114.3° | 114.1° |
| O05 | C10 | H13 | 107.7° | 109.5° |
| O05 | C10 | H14 | 107.7° | 109.4° |
| O05 | C11 | C12 | 113.3° | 109.4° |
| O05 | C11 | H15 | 108.5° | 109.5° |
| O05 | C11 | H16 | 108.5° | 109.5° |
| C12 | C11 | H15 | 108.5° | 109.5° |
| C12 | C11 | H16 | 108.5° | 109.5° |
| C11 | C12 | H18 | 107.8° | 109.5° |
| C11 | C12 | H17 | 107.8° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H18 | C12 | H17 | 109.5° | 109.6° |
| H01 | C01 | H02 | 109.5° | 109.5° |
| H01 | C01 | H03 | 109.4° | 109.5° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| H07 | C07 | H06 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O01 | C02 | O02 | 5.2° | 0.1° |
| C01 | O01 | C02 | C03 | 176.3° | 180.0° |
| O01 | C01 | H01 | H02 | 120.0° | 119.9° |
| O01 | C01 | H01 | H03 | 120.0° | 120.0° |
| O01 | C01 | H02 | H03 | 120.0° | 120.0° |
| O01 | C02 | O02 | C03 | 178.3° | 179.9° |
| O01 | C02 | C03 | C04 | 2.4° | 180.0° |
| O01 | C02 | C03 | N01 | 177.6° | 0.3° |
| C02 | O01 | C01 | H01 | 180.0° | 60.0° |
| C02 | O01 | C01 | H02 | 60.0° | 180.0° |
| C02 | O01 | C01 | H03 | 60.0° | 60.0° |
| O02 | C02 | C03 | C04 | 179.1° | 0.1° |
| O02 | C02 | C03 | N01 | 0.9° | 179.8° |
| C02 | C03 | C04 | N01 | 180.0° | 179.7° |
| C02 | C03 | C04 | O03 | 179.5° | 180.0° |
| C02 | C03 | N01 | C05 | 179.9° | 180.0° |
| C02 | C03 | C04 | H04 | 0.5° | 0.0° |
| C03 | C04 | O03 | H04 | 180.0° | 180.0° |
| C03 | C04 | O03 | C05 | 0.8° | 0.2° |
| C04 | C03 | N01 | C05 | 0.1° | 0.2° |
| N01 | C03 | C04 | O03 | 0.5° | 0.2° |
| C03 | N01 | C05 | O03 | 0.6° | 0.1° |
| C03 | N01 | C05 | C06 | 179.2° | 180.0° |
| N01 | C03 | C04 | H04 | 179.5° | 179.8° |
| C04 | O03 | C05 | N01 | 0.9° | 0.0° |
| C04 | O03 | C05 | C06 | 179.4° | 179.8° |
| O03 | C05 | N01 | C06 | 178.6° | 179.8° |
| O03 | C05 | C06 | C07 | 62.5° | 74.8° |
| O03 | C05 | C06 | N02 | 170.1° | 45.2° |
| C05 | O03 | C04 | H04 | 179.2° | 179.8° |
| O03 | C05 | C06 | H05 | 52.5° | 165.2° |
| N01 | C05 | C06 | C07 | 115.9° | 105.0° |
| N01 | C05 | C06 | N02 | 11.5° | 135.0° |
| N01 | C05 | C06 | H05 | 129.1° | 15.0° |
| C05 | C06 | C07 | N02 | 128.3° | 120.0° |
| C05 | C06 | C07 | H05 | 115.5° | 120.0° |
| C05 | C06 | N02 | H05 | 117.7° | 120.0° |
| C05 | C06 | C07 | O04 | 35.7° | 55.0° |
| C05 | C06 | N02 | C08 | 66.5° | 155.0° |
| C05 | C06 | C07 | H07 | 84.1° | 64.9° |
| C05 | C06 | C07 | H06 | 155.5° | 175.0° |
| C05 | C06 | N02 | H1 | 54.7° | 31.0° |
| C07 | C06 | N02 | H05 | 115.9° | 120.0° |
| C06 | C07 | O04 | H07 | 119.8° | 119.9° |
| C06 | C07 | O04 | H06 | 119.8° | 120.0° |
| C07 | C06 | N02 | C08 | 167.1° | 84.9° |
| C06 | C07 | H07 | H06 | 120.6° | 120.0° |
| C07 | C06 | N02 | H1 | 71.7° | 151.1° |
| C06 | C07 | O04 | H08 | 180.0° | 180.0° |
| N02 | C06 | C07 | O04 | 92.6° | 65.0° |
| C06 | N02 | C08 | H1 | 121.3° | 124.0° |
| C06 | N02 | C08 | C09 | 55.3° | 155.0° |
| C06 | N02 | C08 | C12 | 177.3° | 85.5° |
| N02 | C06 | C07 | H07 | 147.6° | 175.0° |
| N02 | C06 | C07 | H06 | 27.2° | 55.0° |
| C06 | N02 | C08 | H10 | 62.9° | 34.7° |
| O04 | C07 | C06 | H05 | 151.2° | 175.0° |
| O04 | C07 | H07 | H06 | 120.5° | 120.1° |
| N02 | C08 | C09 | C12 | 121.8° | 119.8° |
| N02 | C08 | C09 | H10 | 118.7° | 120.3° |
| N02 | C08 | C12 | H10 | 120.0° | 120.2° |
| N02 | C08 | C09 | C10 | 160.2° | 176.8° |
| N02 | C08 | C12 | C11 | 161.6° | 176.9° |
| N02 | C08 | C12 | H18 | 77.4° | 57.0° |
| N02 | C08 | C12 | H17 | 40.7° | 63.3° |
| C08 | N02 | C06 | H05 | 51.2° | 35.0° |
| N02 | C08 | C09 | H11 | 39.4° | 63.3° |
| N02 | C08 | C09 | H12 | 79.1° | 56.9° |
| C09 | C08 | C12 | H10 | 119.5° | 119.9° |
| C08 | C09 | C10 | H11 | 120.7° | 119.9° |
| C08 | C09 | C10 | H12 | 120.8° | 119.9° |
| C08 | C09 | C10 | O05 | 44.0° | 57.6° |
| C09 | C08 | C12 | C11 | 41.2° | 57.0° |
| C08 | C09 | C10 | H13 | 165.0° | 177.6° |
| C08 | C09 | C10 | H14 | 77.0° | 62.3° |
| C09 | C08 | C12 | H18 | 162.2° | 62.9° |
| C09 | C08 | C12 | H17 | 79.8° | 176.9° |
| C08 | C09 | H11 | H12 | 117.7° | 120.1° |
| C09 | C08 | N02 | H1 | 176.6° | 81.0° |
| C12 | C08 | C09 | C10 | 38.3° | 57.0° |
| C08 | C12 | C11 | O05 | 47.9° | 57.6° |
| C08 | C12 | C11 | H18 | 121.0° | 119.9° |
| C08 | C12 | C11 | H17 | 121.0° | 120.0° |
| C08 | C12 | C11 | H15 | 168.4° | 62.4° |
| C08 | C12 | C11 | H16 | 72.7° | 177.6° |
| C08 | C12 | H18 | H17 | 117.0° | 120.3° |
| C12 | C08 | C09 | H11 | 82.4° | 176.9° |
| C12 | C08 | C09 | H12 | 159.1° | 62.9° |
| C12 | C08 | N02 | H1 | 61.4° | 38.5° |
| C09 | C10 | O05 | H13 | 121.0° | 120.0° |
| C09 | C10 | O05 | H14 | 121.0° | 120.0° |
| C09 | C10 | O05 | C11 | 50.1° | 61.1° |
| C09 | C10 | H13 | H14 | 116.8° | 120.1° |
| C10 | C09 | C08 | H10 | 81.2° | 62.9° |
| C10 | C09 | H11 | H12 | 117.7° | 120.2° |
| C10 | O05 | C11 | C12 | 50.7° | 61.1° |
| O05 | C10 | H13 | H14 | 116.8° | 119.9° |
| C10 | O05 | C11 | H15 | 171.3° | 58.9° |
| C10 | O05 | C11 | H16 | 69.8° | 178.9° |
| O05 | C10 | C09 | H11 | 76.7° | 177.5° |
| O05 | C10 | C09 | H12 | 164.8° | 62.3° |
| O05 | C11 | C12 | H15 | 120.6° | 120.0° |
| O05 | C11 | C12 | H16 | 120.6° | 120.0° |
| C11 | O05 | C10 | H13 | 171.1° | 178.9° |
| C11 | O05 | C10 | H14 | 71.0° | 58.9° |
| O05 | C11 | H15 | H16 | 118.2° | 120.0° |
| O05 | C11 | C12 | H18 | 168.9° | 62.3° |
| O05 | C11 | C12 | H17 | 73.1° | 177.6° |
| C12 | C11 | H15 | H16 | 118.2° | 120.0° |
| C11 | C12 | H18 | H17 | 116.9° | 120.1° |
| C11 | C12 | C08 | H10 | 78.3° | 62.9° |
| H13 | C10 | C09 | H11 | 44.3° | 62.5° |
| H13 | C10 | C09 | H12 | 74.2° | 57.7° |
| H14 | C10 | C09 | H11 | 162.3° | 57.5° |
| H14 | C10 | C09 | H12 | 43.8° | 177.7° |
| H15 | C11 | C12 | H18 | 70.6° | 177.7° |
| H15 | C11 | C12 | H17 | 47.5° | 57.6° |
| H16 | C11 | C12 | H18 | 48.3° | 57.7° |
| H16 | C11 | C12 | H17 | 166.4° | 62.4° |
| H18 | C12 | C08 | H10 | 42.6° | 177.2° |
| H17 | C12 | C08 | H10 | 160.7° | 57.0° |
| H01 | C01 | H02 | H03 | 119.9° | 120.1° |
| H05 | C06 | C07 | H07 | 31.4° | 55.1° |
| H05 | C06 | C07 | H06 | 89.0° | 65.0° |
| H05 | C06 | N02 | H1 | 172.4° | 89.0° |
| H07 | C07 | O04 | H08 | 60.2° | 60.0° |
| H06 | C07 | O04 | H08 | 60.2° | 60.0° |
| H10 | C08 | C09 | H11 | 158.1° | 57.0° |
| H10 | C08 | C09 | H12 | 39.6° | 177.2° |
| H10 | C08 | N02 | H1 | 58.3° | 158.7° |
