4IJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O12 | doub | 1.21Å | 1.17Å | |
| C02 | C03 | sing | 1.48Å | 1.53Å | |
| C08 | C04 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | sing | 1.54Å | 1.50Å | |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | N06 | sing | 1.40Å | 1.48Å | |
| C05 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C02 | O1 | sing | 1.35Å | 38.54Å | |
| O1 | C2 | sing | 1.36Å | 0.00Å | |
| C2 | C3 | sing | 1.39Å | 0.00Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 0.00Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 0.00Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 0.00Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 0.00Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| N06 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 0.00Å | |
| C5 | H8 | sing | 1.08Å | 0.00Å | |
| C7 | H9 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C02 | C03 | 111.9° | 120.1° |
| O12 | C02 | O1 | 121.0° | 120.0° |
| C02 | C03 | C04 | 122.2° | 120.0° |
| C02 | C03 | C11 | 117.7° | 120.1° |
| C03 | C02 | O1 | 87.7° | 120.0° |
| C04 | C08 | C07 | 105.6° | 104.5° |
| C08 | C04 | C03 | 131.8° | 131.0° |
| C08 | C04 | C05 | 108.5° | 108.6° |
| C04 | C08 | H2 | 110.4° | 110.5° |
| C04 | C08 | H3 | 110.4° | 110.4° |
| C08 | C07 | N06 | 107.1° | 105.1° |
| C08 | C07 | H072 | 110.0° | 110.4° |
| C08 | C07 | H1 | 110.1° | 110.3° |
| C07 | C08 | H2 | 110.4° | 110.4° |
| C07 | C08 | H3 | 110.4° | 110.4° |
| C04 | C03 | C11 | 120.1° | 119.8° |
| C03 | C04 | C05 | 119.6° | 120.4° |
| C03 | C11 | C10 | 120.3° | 119.7° |
| C03 | C11 | H5 | 119.9° | 120.1° |
| C04 | C05 | N06 | 109.3° | 111.6° |
| C04 | C05 | C09 | 119.9° | 119.1° |
| C07 | N06 | C05 | 108.3° | 110.1° |
| N06 | C07 | H072 | 110.1° | 110.4° |
| N06 | C07 | H1 | 110.1° | 110.3° |
| C07 | N06 | H6 | 109.8° | 125.0° |
| C11 | C10 | C09 | 120.3° | 120.4° |
| C11 | C10 | H101 | 119.8° | 119.8° |
| C10 | C11 | H5 | 119.9° | 120.2° |
| N06 | C05 | C09 | 130.8° | 129.3° |
| C05 | N06 | H6 | 109.8° | 124.9° |
| C05 | C09 | C10 | 119.8° | 120.6° |
| C05 | C09 | H4 | 120.1° | 119.7° |
| C09 | C10 | H101 | 119.9° | 119.7° |
| C10 | C09 | H4 | 120.1° | 119.7° |
| H072 | C07 | H1 | 109.5° | 110.3° |
| C02 | O1 | C2 | 90.0° | 117.0° |
| O1 | C2 | C3 | 90.0° | 120.4° |
| O1 | C2 | C7 | 90.0° | 120.5° |
| C2 | C3 | N1 | 90.0° | 120.7° |
| C3 | C2 | C7 | 90.0° | 119.1° |
| C2 | C3 | H7 | 90.0° | 119.7° |
| C3 | N1 | C5 | 90.0° | 121.8° |
| N1 | C3 | H7 | 90.0° | 119.7° |
| N1 | C5 | C6 | 90.0° | 120.9° |
| N1 | C5 | H8 | 90.0° | 119.6° |
| C5 | C6 | C7 | 90.0° | 119.2° |
| C5 | C6 | CL1 | 90.0° | 120.4° |
| C6 | C5 | H8 | 90.0° | 119.5° |
| C6 | C7 | C2 | 90.0° | 118.4° |
| C7 | C6 | CL1 | 90.0° | 120.4° |
| C6 | C7 | H9 | 90.0° | 120.8° |
| C2 | C7 | H9 | 90.0° | 120.8° |
| H2 | C08 | H3 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C02 | C03 | O1 | 122.6° | 179.9° |
| O12 | C02 | C03 | C04 | 163.7° | 0.1° |
| O12 | C02 | C03 | C11 | 16.9° | 180.0° |
| O12 | C02 | O1 | C2 | 90.0° | 5.0° |
| C02 | C03 | C04 | C08 | 1.2° | 0.1° |
| C02 | C03 | C04 | C11 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 179.6° | 179.7° |
| C02 | C03 | C11 | C10 | 179.3° | 179.9° |
| C03 | C02 | O1 | C2 | 90.0° | 175.1° |
| C02 | C03 | C11 | H5 | 0.7° | 0.0° |
| C04 | C08 | C07 | H2 | 119.4° | 118.8° |
| C04 | C08 | C07 | H3 | 119.4° | 118.8° |
| C08 | C04 | C03 | C05 | 178.4° | 179.8° |
| C08 | C04 | C03 | C11 | 179.4° | 179.9° |
| C04 | C08 | C07 | N06 | 10.4° | 0.2° |
| C08 | C04 | C05 | N06 | 1.0° | 0.2° |
| C08 | C04 | C05 | C09 | 179.3° | 179.6° |
| C04 | C08 | C07 | H072 | 130.0° | 118.8° |
| C04 | C08 | C07 | H1 | 109.3° | 119.1° |
| C04 | C08 | H2 | H3 | 121.8° | 122.5° |
| C07 | C08 | C04 | C03 | 172.7° | 179.9° |
| C07 | C08 | C04 | C05 | 5.8° | 0.3° |
| C08 | C07 | N06 | H072 | 119.6° | 119.0° |
| C08 | C07 | N06 | H1 | 119.6° | 118.9° |
| C08 | C07 | N06 | C05 | 11.2° | 0.1° |
| C08 | C07 | H072 | H1 | 121.1° | 122.1° |
| C07 | C08 | H2 | H3 | 121.8° | 122.4° |
| C08 | C07 | N06 | H6 | 108.6° | 179.9° |
| C04 | C03 | C11 | C10 | 0.1° | 0.0° |
| C03 | C04 | C05 | N06 | 179.7° | 179.9° |
| C03 | C04 | C05 | C09 | 1.9° | 0.6° |
| C04 | C03 | C02 | O1 | 73.6° | 180.0° |
| C03 | C04 | C08 | H2 | 67.9° | 61.2° |
| C03 | C04 | C08 | H3 | 53.3° | 61.3° |
| C04 | C03 | C11 | H5 | 179.9° | 180.0° |
| C11 | C03 | C04 | C05 | 1.0° | 0.3° |
| C03 | C11 | C10 | H5 | 180.0° | 180.0° |
| C03 | C11 | C10 | C09 | 0.2° | 0.1° |
| C03 | C11 | C10 | H101 | 179.8° | 179.7° |
| C11 | C03 | C02 | O1 | 105.7° | 0.0° |
| C04 | C05 | N06 | C07 | 7.7° | 0.1° |
| C04 | C05 | N06 | C09 | 178.1° | 179.3° |
| C04 | C05 | C09 | C10 | 1.8° | 0.6° |
| C05 | C04 | C08 | H2 | 113.6° | 119.0° |
| C05 | C04 | C08 | H3 | 125.2° | 118.5° |
| C04 | C05 | C09 | H4 | 178.2° | 179.4° |
| C04 | C05 | N06 | H6 | 112.1° | 180.0° |
| C07 | N06 | C05 | H6 | 119.8° | 180.0° |
| C07 | N06 | C05 | C09 | 174.2° | 179.4° |
| N06 | C07 | H072 | H1 | 121.1° | 122.1° |
| N06 | C07 | C08 | H2 | 109.0° | 119.0° |
| N06 | C07 | C08 | H3 | 129.8° | 118.5° |
| C11 | C10 | C09 | C05 | 0.7° | 0.3° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | H4 | 179.3° | 179.7° |
| N06 | C05 | C09 | C10 | 179.7° | 179.8° |
| C05 | N06 | C07 | H072 | 130.8° | 118.9° |
| C05 | N06 | C07 | H1 | 108.4° | 119.0° |
| N06 | C05 | C09 | H4 | 0.3° | 0.1° |
| C05 | C09 | C10 | H4 | 180.0° | 180.0° |
| C05 | C09 | C10 | H101 | 179.3° | 180.0° |
| C09 | C05 | N06 | H6 | 66.0° | 0.7° |
| C09 | C10 | C11 | H5 | 179.8° | 180.0° |
| H101 | C10 | C09 | H4 | 0.7° | 0.0° |
| H101 | C10 | C11 | H5 | 0.2° | 0.3° |
| H072 | C07 | C08 | H2 | 10.6° | 0.0° |
| H072 | C07 | C08 | H3 | 110.6° | 122.4° |
| H072 | C07 | N06 | H6 | 11.0° | 61.1° |
| C02 | O1 | C2 | C3 | 90.0° | 103.0° |
| C02 | O1 | C2 | C7 | 90.0° | 76.8° |
| O1 | C2 | C3 | C7 | 90.0° | 179.7° |
| O1 | C2 | C3 | N1 | 90.0° | 180.0° |
| O1 | C2 | C7 | C6 | 90.0° | 179.8° |
| O1 | C2 | C3 | H7 | 90.0° | 0.0° |
| O1 | C2 | C7 | H9 | 90.0° | 0.3° |
| C2 | C3 | N1 | H7 | 90.0° | 180.0° |
| C2 | C3 | N1 | C5 | 90.0° | 0.0° |
| C3 | C2 | C7 | C6 | 90.0° | 0.4° |
| C3 | C2 | C7 | H9 | 90.0° | 180.0° |
| C3 | N1 | C5 | C6 | 90.0° | 0.0° |
| N1 | C3 | C2 | C7 | 90.0° | 0.3° |
| C3 | N1 | C5 | H8 | 90.0° | 180.0° |
| N1 | C5 | C6 | H8 | 90.0° | 180.0° |
| N1 | C5 | C6 | C7 | 90.0° | 0.2° |
| N1 | C5 | C6 | CL1 | 90.0° | 180.0° |
| C5 | N1 | C3 | H7 | 90.0° | 180.0° |
| C5 | C6 | C7 | CL1 | 90.0° | 179.8° |
| C5 | C6 | C7 | C2 | 90.0° | 0.4° |
| C5 | C6 | C7 | H9 | 90.0° | 180.0° |
| C6 | C7 | C2 | H9 | 90.0° | 179.6° |
| C7 | C6 | C5 | H8 | 90.0° | 179.8° |
| C2 | C7 | C6 | CL1 | 90.0° | 179.8° |
| C7 | C2 | C3 | H7 | 90.0° | 179.7° |
| CL1 | C6 | C5 | H8 | 90.0° | 0.0° |
| CL1 | C6 | C7 | H9 | 90.0° | 0.2° |
| H1 | C07 | C08 | H2 | 131.4° | 122.1° |
| H1 | C07 | C08 | H3 | 10.1° | 0.4° |
| H1 | C07 | N06 | H6 | 131.8° | 61.0° |
