O4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C05 | doub | 1.22Å | 1.19Å | |
| C14 | N04 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.35Å | 1.46Å | |
| C05 | C06 | sing | 1.48Å | 1.52Å | |
| N04 | C03 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C10 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | BR1 | sing | 1.89Å | 1.94Å | |
| C02 | S01 | sing | 1.81Å | 1.83Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| S01 | H12 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C05 | N04 | 120.8° | 120.0° |
| O13 | C05 | C06 | 118.6° | 120.0° |
| C14 | N04 | C05 | 120.0° | 120.0° |
| C14 | N04 | C03 | 119.4° | 120.0° |
| N04 | C14 | H3 | 109.5° | 109.5° |
| N04 | C14 | H4 | 109.5° | 109.5° |
| N04 | C14 | H5 | 109.4° | 109.4° |
| C11 | C12 | C06 | 120.2° | 119.9° |
| C12 | C11 | C10 | 119.5° | 120.2° |
| C12 | C11 | H1 | 120.3° | 119.9° |
| C11 | C12 | H2 | 119.9° | 120.0° |
| C12 | C06 | C05 | 119.3° | 120.1° |
| C12 | C06 | C07 | 120.3° | 119.7° |
| C06 | C12 | H2 | 119.9° | 120.1° |
| N04 | C05 | C06 | 120.6° | 120.0° |
| C05 | N04 | C03 | 120.6° | 120.0° |
| C05 | C06 | C07 | 120.4° | 120.2° |
| N04 | C03 | C02 | 110.6° | 109.5° |
| N04 | C03 | H8 | 109.2° | 109.5° |
| N04 | C03 | H9 | 109.2° | 109.5° |
| C11 | C10 | C08 | 120.1° | 120.3° |
| C10 | C11 | H1 | 120.2° | 119.9° |
| C11 | C10 | H11 | 119.9° | 119.9° |
| C06 | C07 | C08 | 119.1° | 119.9° |
| C06 | C07 | H10 | 120.4° | 120.0° |
| C03 | C02 | S01 | 112.9° | 109.5° |
| C03 | C02 | H6 | 108.6° | 109.5° |
| C03 | C02 | H7 | 108.6° | 109.5° |
| C02 | C03 | H8 | 109.2° | 109.4° |
| C02 | C03 | H9 | 109.2° | 109.4° |
| C10 | C08 | C07 | 120.7° | 120.1° |
| C10 | C08 | BR1 | 119.5° | 119.9° |
| C08 | C10 | H11 | 119.9° | 119.9° |
| C07 | C08 | BR1 | 119.8° | 119.9° |
| C08 | C07 | H10 | 120.4° | 120.1° |
| S01 | C02 | H6 | 108.6° | 109.5° |
| S01 | C02 | H7 | 108.6° | 109.5° |
| C02 | S01 | H12 | 102.0° | 103.0° |
| H3 | C14 | H4 | 109.4° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C05 | N04 | C14 | 0.5° | 175.8° |
| O13 | C05 | C06 | C12 | 112.7° | 138.2° |
| O13 | C05 | N04 | C06 | 179.0° | 180.0° |
| O13 | C05 | N04 | C03 | 179.4° | 4.2° |
| O13 | C05 | C06 | C07 | 66.3° | 41.8° |
| C14 | N04 | C05 | C03 | 178.8° | 180.0° |
| C14 | N04 | C05 | C06 | 179.6° | 4.2° |
| C14 | N04 | C03 | C02 | 66.0° | 90.0° |
| N04 | C14 | H3 | H4 | 120.0° | 120.0° |
| N04 | C14 | H3 | H5 | 120.0° | 120.0° |
| N04 | C14 | H4 | H5 | 120.0° | 120.0° |
| C14 | N04 | C03 | H8 | 54.2° | 30.0° |
| C14 | N04 | C03 | H9 | 173.9° | 150.0° |
| C11 | C12 | C06 | H2 | 180.0° | 179.9° |
| C11 | C12 | C06 | C05 | 179.5° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.8° |
| C11 | C12 | C06 | C07 | 0.5° | 0.0° |
| C12 | C11 | C10 | C08 | 0.0° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C12 | C06 | C05 | N04 | 66.4° | 41.9° |
| C12 | C06 | C05 | C07 | 179.0° | 179.9° |
| C06 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C06 | C07 | C08 | 0.7° | 0.0° |
| C06 | C12 | C11 | H1 | 179.8° | 179.8° |
| C12 | C06 | C07 | H10 | 179.2° | 180.0° |
| N04 | C05 | C06 | C07 | 114.6° | 138.2° |
| C05 | N04 | C03 | C02 | 112.8° | 90.0° |
| C05 | N04 | C14 | H3 | 180.0° | 84.7° |
| C05 | N04 | C14 | H4 | 60.0° | 155.3° |
| C05 | N04 | C14 | H5 | 60.0° | 35.3° |
| C05 | N04 | C03 | H8 | 127.0° | 150.0° |
| C05 | N04 | C03 | H9 | 7.3° | 30.0° |
| C06 | C05 | N04 | C03 | 1.6° | 175.8° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C05 | C06 | C12 | H2 | 0.5° | 0.1° |
| C05 | C06 | C07 | H10 | 0.2° | 0.0° |
| N04 | C03 | C02 | H8 | 120.2° | 120.0° |
| N04 | C03 | C02 | H9 | 120.2° | 120.0° |
| N04 | C03 | C02 | S01 | 70.4° | 180.0° |
| C03 | N04 | C14 | H3 | 1.2° | 95.3° |
| C03 | N04 | C14 | H4 | 118.8° | 24.7° |
| C03 | N04 | C14 | H5 | 121.2° | 144.7° |
| N04 | C03 | C02 | H6 | 50.2° | 59.9° |
| N04 | C03 | C02 | H7 | 169.2° | 60.0° |
| N04 | C03 | H8 | H9 | 119.5° | 120.1° |
| C11 | C10 | C08 | H11 | 180.0° | 179.7° |
| C11 | C10 | C08 | C07 | 0.3° | 0.0° |
| C11 | C10 | C08 | BR1 | 179.9° | 180.0° |
| C10 | C11 | C12 | H2 | 179.9° | 179.9° |
| C06 | C07 | C08 | C10 | 0.6° | 0.0° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C06 | C07 | C08 | BR1 | 179.5° | 180.0° |
| C07 | C06 | C12 | H2 | 179.5° | 180.0° |
| C03 | C02 | S01 | H6 | 120.5° | 120.0° |
| C03 | C02 | S01 | H7 | 120.5° | 120.0° |
| C03 | C02 | H6 | H7 | 118.4° | 120.0° |
| C02 | C03 | H8 | H9 | 119.5° | 120.0° |
| C03 | C02 | S01 | H12 | 180.0° | 180.0° |
| C10 | C08 | C07 | BR1 | 179.8° | 180.0° |
| C08 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C08 | C07 | H10 | 179.4° | 180.0° |
| C07 | C08 | C10 | H11 | 179.7° | 179.7° |
| BR1 | C08 | C07 | H10 | 0.5° | 0.0° |
| BR1 | C08 | C10 | H11 | 0.1° | 0.3° |
| S01 | C02 | H6 | H7 | 118.5° | 120.0° |
| S01 | C02 | C03 | H8 | 169.5° | 60.0° |
| S01 | C02 | C03 | H9 | 49.8° | 60.0° |
| H1 | C11 | C12 | H2 | 0.1° | 0.3° |
| H1 | C11 | C10 | H11 | 0.0° | 0.1° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H6 | C02 | C03 | H8 | 70.0° | 60.0° |
| H6 | C02 | C03 | H9 | 170.3° | 180.0° |
| H6 | C02 | S01 | H12 | 59.5° | 60.0° |
| H7 | C02 | C03 | H8 | 49.0° | 180.0° |
| H7 | C02 | C03 | H9 | 70.7° | 60.0° |
| H7 | C02 | S01 | H12 | 59.5° | 60.0° |
