4I9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.21Å | |
| C02 | C03 | sing | 1.47Å | 1.58Å | |
| C08 | C04 | sing | 1.42Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.34Å | 1.36Å | Aromatic |
| C03 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
| C03 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.37Å | 1.31Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
| C05 | N06 | sing | 1.38Å | 1.33Å | Aromatic |
| C05 | C09 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | sing | 1.35Å | 38.61Å | |
| 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 |
| C7 | C8 | sing | 1.51Å | 0.00Å | |
| C6 | CL1 | sing | 1.74Å | 0.00Å | |
| C09 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | 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 | |
| C8 | H9 | sing | 1.09Å | 0.00Å | |
| C8 | H10 | sing | 1.09Å | 0.00Å | |
| C8 | H11 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 105.8° | 120.0° |
| O01 | C02 | O1 | 117.1° | 120.0° |
| C02 | C03 | C04 | 116.0° | 120.3° |
| C02 | C03 | C11 | 127.2° | 120.3° |
| C03 | C02 | O1 | 86.2° | 120.0° |
| C04 | C08 | C07 | 105.0° | 107.9° |
| C08 | C04 | C03 | 130.1° | 133.7° |
| C08 | C04 | C05 | 109.5° | 106.7° |
| C04 | C08 | H4 | 127.5° | 126.1° |
| C08 | C07 | N06 | 107.9° | 109.6° |
| C08 | C07 | H3 | 126.1° | 125.2° |
| C07 | C08 | H4 | 127.5° | 126.1° |
| C04 | C03 | C11 | 116.8° | 119.4° |
| C03 | C04 | C05 | 120.4° | 119.6° |
| C03 | C11 | C10 | 123.8° | 120.2° |
| C03 | C11 | H5 | 118.1° | 119.9° |
| C04 | C05 | N06 | 103.4° | 107.0° |
| C04 | C05 | C09 | 124.2° | 119.7° |
| C07 | N06 | C05 | 114.3° | 108.9° |
| N06 | C07 | H3 | 126.1° | 125.2° |
| C07 | N06 | H6 | 122.9° | 125.6° |
| C11 | C10 | C09 | 118.5° | 120.8° |
| C11 | C10 | H2 | 120.8° | 119.6° |
| C10 | C11 | H5 | 118.1° | 119.9° |
| N06 | C05 | C09 | 132.5° | 133.4° |
| C05 | N06 | H6 | 122.8° | 125.5° |
| C05 | C09 | C10 | 116.4° | 120.3° |
| C05 | C09 | H1 | 121.8° | 119.9° |
| C10 | C09 | H1 | 121.8° | 119.8° |
| C09 | C10 | H2 | 120.8° | 119.6° |
| C02 | O1 | C2 | 90.0° | 117.0° |
| O1 | C2 | C3 | 90.0° | 120.5° |
| 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° | 119.6° |
| C3 | N1 | C5 | 90.0° | 121.8° |
| N1 | C3 | H7 | 90.0° | 119.6° |
| 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° | 119.6° |
| C6 | C7 | C2 | 90.0° | 118.4° |
| C6 | C7 | C8 | 90.0° | 120.8° |
| C7 | C6 | CL1 | 90.0° | 120.4° |
| C2 | C7 | C8 | 90.0° | 120.8° |
| C7 | C8 | H9 | 90.0° | 109.5° |
| C7 | C8 | H10 | 90.0° | 109.5° |
| C7 | C8 | H11 | 90.0° | 109.5° |
| H9 | C8 | H10 | 90.0° | 109.4° |
| H9 | C8 | H11 | 90.0° | 109.5° |
| H10 | C8 | H11 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O1 | 117.1° | 179.8° |
| O01 | C02 | C03 | C04 | 163.1° | 0.1° |
| O01 | C02 | C03 | C11 | 18.4° | 179.8° |
| O01 | C02 | O1 | C2 | 90.0° | 5.0° |
| C02 | C03 | C04 | C08 | 4.3° | 0.1° |
| C02 | C03 | C04 | C11 | 178.7° | 179.8° |
| C02 | C03 | C04 | C05 | 177.6° | 180.0° |
| C02 | C03 | C11 | C10 | 177.4° | 179.7° |
| C03 | C02 | O1 | C2 | 90.0° | 175.2° |
| C02 | C03 | C11 | H5 | 2.6° | 0.1° |
| C04 | C08 | C07 | H4 | 180.0° | 180.0° |
| C08 | C04 | C03 | C05 | 178.1° | 179.9° |
| C08 | C04 | C03 | C11 | 177.0° | 179.8° |
| C04 | C08 | C07 | N06 | 0.5° | 0.0° |
| C08 | C04 | C05 | N06 | 0.3° | 0.0° |
| C08 | C04 | C05 | C09 | 179.2° | 180.0° |
| C04 | C08 | C07 | H3 | 179.5° | 180.0° |
| C07 | C08 | C04 | C03 | 178.4° | 180.0° |
| C07 | C08 | C04 | C05 | 0.1° | 0.0° |
| C08 | C07 | N06 | H3 | 180.0° | 180.0° |
| C08 | C07 | N06 | C05 | 0.8° | 0.0° |
| C08 | C07 | N06 | H6 | 179.2° | 180.0° |
| C04 | C03 | C11 | C10 | 1.1° | 0.5° |
| C03 | C04 | C05 | N06 | 178.2° | 180.0° |
| C03 | C04 | C05 | C09 | 0.7° | 0.1° |
| C03 | C04 | C08 | H4 | 1.6° | 0.0° |
| C04 | C03 | C02 | O1 | 79.8° | 179.7° |
| C04 | C03 | C11 | H5 | 178.9° | 179.7° |
| C11 | C03 | C04 | C05 | 1.1° | 0.2° |
| C03 | C11 | C10 | H5 | 180.0° | 179.8° |
| C03 | C11 | C10 | C09 | 0.7° | 0.5° |
| C11 | C03 | C02 | O1 | 98.7° | 0.5° |
| C03 | C11 | C10 | H2 | 179.3° | 179.7° |
| C04 | C05 | N06 | C07 | 0.7° | 0.0° |
| C04 | C05 | N06 | C09 | 178.7° | 179.9° |
| C04 | C05 | C09 | C10 | 2.5° | 0.0° |
| C05 | C04 | C08 | H4 | 179.9° | 180.0° |
| C04 | C05 | C09 | H1 | 177.5° | 180.0° |
| C04 | C05 | N06 | H6 | 179.3° | 180.0° |
| C07 | N06 | C05 | H6 | 180.0° | 180.0° |
| C07 | N06 | C05 | C09 | 179.4° | 180.0° |
| N06 | C07 | C08 | H4 | 179.5° | 180.0° |
| C11 | C10 | C09 | C05 | 2.4° | 0.3° |
| C11 | C10 | C09 | H2 | 180.0° | 179.8° |
| C11 | C10 | C09 | H1 | 177.6° | 179.7° |
| N06 | C05 | C09 | C10 | 176.0° | 179.9° |
| C05 | N06 | C07 | H3 | 179.2° | 180.0° |
| N06 | C05 | C09 | H1 | 4.0° | 0.0° |
| C05 | C09 | C10 | H1 | 180.0° | 180.0° |
| C05 | C09 | C10 | H2 | 177.6° | 179.9° |
| C09 | C05 | N06 | H6 | 0.6° | 0.0° |
| C09 | C10 | C11 | H5 | 179.3° | 179.7° |
| H3 | C07 | C08 | H4 | 0.5° | 0.0° |
| H3 | C07 | N06 | H6 | 0.8° | 0.0° |
| C02 | O1 | C2 | C3 | 90.0° | 94.0° |
| C02 | O1 | C2 | C7 | 90.0° | 85.7° |
| O1 | C2 | C3 | C7 | 90.0° | 179.7° |
| O1 | C2 | C3 | N1 | 90.0° | 180.0° |
| O1 | C2 | C7 | C6 | 90.0° | 179.7° |
| O1 | C2 | C7 | C8 | 90.0° | 0.3° |
| O1 | C2 | C3 | H7 | 90.0° | 0.0° |
| C2 | C3 | N1 | H7 | 90.0° | 180.0° |
| C2 | C3 | N1 | C5 | 90.0° | 0.0° |
| C3 | C2 | C7 | C6 | 90.0° | 0.5° |
| C3 | C2 | C7 | C8 | 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° | 0.3° |
| N1 | C5 | C6 | CL1 | 90.0° | 179.9° |
| C5 | N1 | C3 | H7 | 90.0° | 180.0° |
| C5 | C6 | C7 | CL1 | 90.0° | 179.8° |
| C5 | C6 | C7 | C2 | 90.0° | 0.5° |
| C5 | C6 | C7 | C8 | 90.0° | 180.0° |
| C6 | C7 | C2 | C8 | 90.0° | 179.5° |
| C7 | C6 | C5 | H8 | 90.0° | 179.7° |
| C6 | C7 | C8 | H9 | 90.0° | 90.0° |
| C6 | C7 | C8 | H10 | 90.0° | 150.1° |
| C6 | C7 | C8 | H11 | 90.0° | 30.1° |
| C2 | C7 | C6 | CL1 | 90.0° | 179.7° |
| C7 | C2 | C3 | H7 | 90.0° | 179.7° |
| C2 | C7 | C8 | H9 | 90.0° | 90.5° |
| C2 | C7 | C8 | H10 | 90.0° | 29.4° |
| C2 | C7 | C8 | H11 | 90.0° | 149.4° |
| C8 | C7 | C6 | CL1 | 90.0° | 0.2° |
| C7 | C8 | H9 | H10 | 90.0° | 120.0° |
| C7 | C8 | H9 | H11 | 90.0° | 120.0° |
| C7 | C8 | H10 | H11 | 90.0° | 120.0° |
| CL1 | C6 | C5 | H8 | 90.0° | 0.1° |
| H1 | C09 | C10 | H2 | 2.4° | 0.0° |
| H2 | C10 | C11 | H5 | 0.7° | 0.1° |
| H9 | C8 | H10 | H11 | 90.0° | 120.0° |
