E9J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| O13 | C03 | doub | 1.21Å | 1.19Å | |
| C02 | C03 | sing | 1.49Å | 1.55Å | |
| C02 | O14 | sing | 1.35Å | 1.26Å | |
| C03 | N04 | sing | 1.35Å | 1.45Å | |
| N04 | C05 | sing | 1.47Å | 1.45Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C05 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.5° | 120.0° |
| O01 | C02 | O14 | 118.0° | 120.0° |
| O13 | C03 | C02 | 119.1° | 120.0° |
| O13 | C03 | N04 | 118.1° | 120.0° |
| C03 | C02 | O14 | 122.4° | 120.0° |
| C02 | C03 | N04 | 122.7° | 120.0° |
| C02 | O14 | H11 | 109.5° | 116.9° |
| C03 | N04 | C05 | 121.1° | 120.0° |
| C03 | N04 | H10 | 119.4° | 120.0° |
| N04 | C05 | C06 | 102.7° | 109.5° |
| N04 | C05 | C07 | 116.5° | 109.5° |
| N04 | C05 | H1 | 111.4° | 109.4° |
| C05 | N04 | H10 | 119.5° | 120.0° |
| C06 | C05 | C07 | 104.8° | 109.5° |
| C06 | C05 | H1 | 110.3° | 109.4° |
| C05 | C06 | H2 | 109.5° | 109.5° |
| C05 | C06 | H3 | 109.5° | 109.5° |
| C05 | C06 | H4 | 109.5° | 109.4° |
| C05 | C07 | C08 | 118.2° | 120.0° |
| C05 | C07 | C12 | 120.4° | 120.0° |
| C07 | C05 | H1 | 110.4° | 109.5° |
| C08 | C07 | C12 | 121.3° | 120.1° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C07 | C08 | H5 | 120.1° | 120.1° |
| C07 | C12 | C11 | 119.2° | 120.0° |
| C07 | C12 | H9 | 120.4° | 120.0° |
| C08 | C09 | C10 | 119.5° | 120.0° |
| C09 | C08 | H5 | 120.1° | 119.9° |
| C08 | C09 | H6 | 120.3° | 120.0° |
| C12 | C11 | C10 | 119.6° | 120.0° |
| C12 | C11 | H8 | 120.2° | 120.1° |
| C11 | C12 | H9 | 120.4° | 120.0° |
| C09 | C10 | C11 | 120.5° | 120.0° |
| C10 | C09 | H6 | 120.2° | 120.0° |
| C09 | C10 | H7 | 119.8° | 120.0° |
| C11 | C10 | H7 | 119.8° | 120.0° |
| C10 | C11 | H8 | 120.2° | 120.0° |
| H2 | C06 | H3 | 109.5° | 109.5° |
| H2 | C06 | H4 | 109.5° | 109.4° |
| H3 | C06 | H4 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O13 | 22.2° | 179.8° |
| O01 | C02 | C03 | O14 | 179.2° | 179.8° |
| O01 | C02 | C03 | N04 | 159.8° | 0.3° |
| O01 | C02 | O14 | H11 | 0.0° | 0.3° |
| O13 | C03 | C02 | N04 | 178.0° | 180.0° |
| O13 | C03 | C02 | O14 | 156.9° | 0.0° |
| O13 | C03 | N04 | C05 | 177.9° | 0.1° |
| O13 | C03 | N04 | H10 | 2.1° | 180.0° |
| C02 | C03 | N04 | C05 | 4.1° | 180.0° |
| C02 | C03 | N04 | H10 | 175.9° | 0.0° |
| C03 | C02 | O14 | H11 | 179.2° | 180.0° |
| O14 | C02 | C03 | N04 | 21.1° | 180.0° |
| C03 | N04 | C05 | H10 | 180.0° | 179.9° |
| C03 | N04 | C05 | C06 | 77.5° | 84.9° |
| C03 | N04 | C05 | C07 | 168.6° | 155.0° |
| C03 | N04 | C05 | H1 | 40.6° | 35.0° |
| N04 | C05 | C06 | C07 | 122.2° | 120.0° |
| N04 | C05 | C06 | H1 | 118.9° | 120.0° |
| N04 | C05 | C07 | H1 | 128.4° | 119.9° |
| N04 | C05 | C07 | C08 | 44.0° | 140.0° |
| N04 | C05 | C07 | C12 | 139.4° | 40.3° |
| N04 | C05 | C06 | H2 | 180.0° | 180.0° |
| N04 | C05 | C06 | H3 | 60.0° | 60.0° |
| N04 | C05 | C06 | H4 | 60.0° | 60.0° |
| C06 | C05 | C07 | H1 | 118.8° | 120.0° |
| C06 | C05 | C07 | C08 | 68.8° | 100.0° |
| C06 | C05 | C07 | C12 | 107.8° | 79.8° |
| C05 | C06 | H2 | H3 | 120.0° | 120.1° |
| C05 | C06 | H2 | H4 | 120.0° | 119.9° |
| C05 | C06 | H3 | H4 | 120.0° | 120.0° |
| C06 | C05 | N04 | H10 | 102.5° | 95.0° |
| C05 | C07 | C08 | C12 | 176.6° | 179.7° |
| C05 | C07 | C08 | C09 | 178.3° | 180.0° |
| C05 | C07 | C12 | C11 | 178.0° | 179.8° |
| C07 | C05 | C06 | H2 | 57.8° | 59.9° |
| C07 | C05 | C06 | H3 | 177.8° | 180.0° |
| C07 | C05 | C06 | H4 | 62.3° | 60.0° |
| C05 | C07 | C08 | H5 | 1.7° | 0.0° |
| C05 | C07 | C12 | H9 | 2.0° | 0.0° |
| C07 | C05 | N04 | H10 | 11.4° | 25.1° |
| C07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C08 | C07 | C12 | C11 | 1.6° | 0.5° |
| C07 | C08 | C09 | C10 | 0.9° | 0.0° |
| C08 | C07 | C05 | H1 | 172.4° | 20.0° |
| C07 | C08 | C09 | H6 | 179.0° | 179.9° |
| C08 | C07 | C12 | H9 | 178.4° | 179.7° |
| C12 | C07 | C08 | C09 | 1.7° | 0.3° |
| C07 | C12 | C11 | H9 | 180.0° | 179.8° |
| C07 | C12 | C11 | C10 | 0.6° | 0.5° |
| C12 | C07 | C05 | H1 | 11.0° | 160.3° |
| C12 | C07 | C08 | H5 | 178.3° | 179.7° |
| C07 | C12 | C11 | H8 | 179.4° | 179.7° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.2° | 0.2° |
| C12 | C11 | C10 | H8 | 180.0° | 179.8° |
| C12 | C11 | C10 | H7 | 179.9° | 179.9° |
| C09 | C10 | C11 | H7 | 180.0° | 179.9° |
| C10 | C09 | C08 | H5 | 179.1° | 180.0° |
| C09 | C10 | C11 | H8 | 179.8° | 180.0° |
| C11 | C10 | C09 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | H9 | 179.4° | 179.7° |
| H1 | C05 | C06 | H2 | 61.1° | 60.1° |
| H1 | C05 | C06 | H3 | 58.9° | 60.0° |
| H1 | C05 | C06 | H4 | 178.9° | NaN° |
| H1 | C05 | N04 | H10 | 139.4° | 145.0° |
| H2 | C06 | H3 | H4 | 120.0° | 119.9° |
| H5 | C08 | C09 | H6 | 1.0° | 0.0° |
| H6 | C09 | C10 | H7 | 0.1° | 0.0° |
| H7 | C10 | C11 | H8 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.6° | 0.1° |
