02S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C8 | sing | 1.48Å | 1.54Å | |
| C8 | C34 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| O28 | C27 | doub | 1.21Å | 1.23Å | |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | O35 | sing | 1.36Å | 1.37Å | |
| O35 | C36 | sing | 1.43Å | 1.44Å | |
| C36 | C37 | sing | 1.51Å | 1.39Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C37 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | OXT | sing | 1.35Å | 139.92Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C8 | C34 | 120.3° | 120.1° |
| C27 | C8 | C30 | 119.8° | 120.1° |
| C8 | C27 | O28 | 119.5° | 120.0° |
| C8 | C27 | OXT | 83.3° | 120.0° |
| C34 | C8 | C30 | 119.9° | 119.8° |
| C8 | C34 | C33 | 119.5° | 119.9° |
| C8 | C34 | H34 | 120.2° | 120.0° |
| C8 | C30 | C31 | 120.3° | 119.9° |
| C8 | C30 | H30 | 119.8° | 120.0° |
| O28 | C27 | OXT | 148.0° | 120.0° |
| C33 | C34 | H34 | 120.2° | 120.1° |
| C34 | C33 | C32 | 120.7° | 120.1° |
| C34 | C33 | H33 | 119.6° | 119.9° |
| C32 | C33 | H33 | 119.6° | 120.0° |
| C33 | C32 | C31 | 119.8° | 120.2° |
| C33 | C32 | O35 | 117.7° | 119.9° |
| C31 | C30 | H30 | 119.9° | 120.1° |
| C30 | C31 | C32 | 119.6° | 120.1° |
| C30 | C31 | H31 | 120.2° | 119.9° |
| C32 | C31 | H31 | 120.2° | 119.9° |
| C31 | C32 | O35 | 122.5° | 120.0° |
| C32 | O35 | C36 | 118.2° | 117.0° |
| O35 | C36 | C37 | 116.7° | 109.5° |
| O35 | C36 | H36 | 107.1° | 109.5° |
| O35 | C36 | H36A | 107.1° | 109.5° |
| C37 | C36 | H36 | 107.1° | 109.5° |
| C37 | C36 | H36A | 107.1° | 109.5° |
| C36 | C37 | C42 | 120.2° | 120.0° |
| C36 | C37 | C38 | 119.7° | 120.0° |
| H36 | C36 | H36A | 111.7° | 109.4° |
| C42 | C37 | C38 | 120.1° | 120.0° |
| C37 | C42 | C41 | 120.0° | 120.0° |
| C37 | C42 | H42 | 120.0° | 120.0° |
| C37 | C38 | C39 | 119.9° | 120.0° |
| C37 | C38 | H38 | 120.1° | 120.0° |
| C39 | C38 | H38 | 120.0° | 120.0° |
| C38 | C39 | C40 | 120.0° | 120.0° |
| C38 | C39 | H39 | 120.0° | 120.0° |
| C40 | C39 | H39 | 120.0° | 120.0° |
| C39 | C40 | C41 | 120.3° | 120.0° |
| C39 | C40 | H40 | 119.9° | 120.0° |
| C41 | C40 | H40 | 119.8° | 120.0° |
| C40 | C41 | C42 | 119.6° | 119.9° |
| C40 | C41 | H41 | 120.2° | 120.0° |
| C42 | C41 | H41 | 120.2° | 120.0° |
| C41 | C42 | H42 | 120.0° | 119.9° |
| C27 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C8 | C34 | C30 | 179.3° | 179.8° |
| C8 | C27 | O28 | OXT | 130.6° | 179.9° |
| C27 | C8 | C34 | C33 | 179.5° | 179.7° |
| C27 | C8 | C34 | H34 | 0.5° | 0.2° |
| C27 | C8 | C30 | C31 | 179.4° | 179.7° |
| C27 | C8 | C30 | H30 | 0.6° | 0.2° |
| C8 | C27 | OXT | HXT | 90.0° | 180.0° |
| C34 | C8 | C27 | O28 | 158.4° | 0.0° |
| C8 | C34 | C33 | H34 | 180.0° | 179.9° |
| C8 | C34 | C33 | C32 | 0.1° | 0.0° |
| C8 | C34 | C33 | H33 | 179.9° | 180.0° |
| C34 | C8 | C30 | C31 | 0.1° | 0.0° |
| C34 | C8 | C30 | H30 | 179.9° | 180.0° |
| C34 | C8 | C27 | OXT | 2.3° | 179.9° |
| C30 | C8 | C27 | O28 | 20.9° | 179.8° |
| C30 | C8 | C34 | C33 | 0.2° | 0.0° |
| C30 | C8 | C34 | H34 | 179.8° | 180.0° |
| C8 | C30 | C31 | H30 | 180.0° | 180.0° |
| C8 | C30 | C31 | C32 | 0.3° | 0.0° |
| C8 | C30 | C31 | H31 | 179.7° | 180.0° |
| C30 | C8 | C27 | OXT | 177.0° | 0.3° |
| O28 | C27 | OXT | HXT | 90.0° | 0.1° |
| C34 | C33 | C32 | H33 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 0.6° | 0.0° |
| C34 | C33 | C32 | O35 | 179.4° | 180.0° |
| H34 | C34 | C33 | C32 | 179.9° | 180.0° |
| H34 | C34 | C33 | H33 | 0.1° | 0.0° |
| C33 | C32 | C31 | C30 | 0.7° | 0.0° |
| C33 | C32 | C31 | O35 | 178.7° | 180.0° |
| C33 | C32 | C31 | H31 | 179.3° | 180.0° |
| C33 | C32 | O35 | C36 | 146.3° | 179.9° |
| H33 | C33 | C32 | C31 | 179.4° | 180.0° |
| H33 | C33 | C32 | O35 | 0.6° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | O35 | 179.4° | 180.0° |
| H30 | C30 | C31 | C32 | 179.7° | 180.0° |
| H30 | C30 | C31 | H31 | 0.3° | 0.0° |
| C31 | C32 | O35 | C36 | 34.9° | 0.0° |
| H31 | C31 | C32 | O35 | 0.6° | 0.0° |
| C32 | O35 | C36 | C37 | 153.3° | 180.0° |
| C32 | O35 | C36 | H36 | 86.7° | 59.9° |
| C32 | O35 | C36 | H36A | 33.3° | 60.0° |
| O35 | C36 | C37 | H36 | 120.0° | 120.1° |
| O35 | C36 | C37 | H36A | 120.0° | 120.0° |
| O35 | C36 | H36 | H36A | 117.0° | 120.0° |
| O35 | C36 | C37 | C42 | 98.0° | 90.1° |
| O35 | C36 | C37 | C38 | 80.9° | 89.7° |
| C37 | C36 | H36 | H36A | 117.0° | 120.0° |
| C36 | C37 | C42 | C38 | 178.9° | 179.8° |
| C36 | C37 | C38 | C39 | 179.6° | 180.0° |
| C36 | C37 | C38 | H38 | 0.4° | 0.0° |
| C36 | C37 | C42 | C41 | 179.5° | 179.8° |
| C36 | C37 | C42 | H42 | 0.5° | 0.0° |
| H36 | C36 | C37 | C42 | 142.0° | 30.0° |
| H36 | C36 | C37 | C38 | 39.1° | 150.2° |
| H36A | C36 | C37 | C42 | 22.0° | 150.0° |
| H36A | C36 | C37 | C38 | 159.1° | 30.3° |
| C42 | C37 | C38 | C39 | 0.7° | 0.2° |
| C42 | C37 | C38 | H38 | 179.3° | 179.8° |
| C37 | C42 | C41 | C40 | 0.3° | 0.5° |
| C37 | C42 | C41 | H42 | 180.0° | 179.8° |
| C37 | C42 | C41 | H41 | 179.7° | 179.8° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.6° | 0.0° |
| C37 | C38 | C39 | H39 | 179.4° | 180.0° |
| C38 | C37 | C42 | C41 | 0.6° | 0.5° |
| C38 | C37 | C42 | H42 | 179.4° | 179.7° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.3° | 0.1° |
| C38 | C39 | C40 | H40 | 179.7° | 179.9° |
| H38 | C38 | C39 | C40 | 179.5° | 180.0° |
| H38 | C38 | C39 | H39 | 0.6° | 0.0° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.2° | 0.3° |
| C39 | C40 | C41 | H41 | 179.9° | 180.0° |
| H39 | C39 | C40 | C41 | 179.7° | 179.9° |
| H39 | C39 | C40 | H40 | 0.3° | 0.1° |
| C40 | C41 | C42 | H41 | 180.0° | 179.7° |
| C40 | C41 | C42 | H42 | 179.7° | 179.7° |
| H40 | C40 | C41 | C42 | 179.9° | 179.8° |
| H40 | C40 | C41 | H41 | 0.1° | 0.1° |
| H41 | C41 | C42 | H42 | 0.3° | 0.1° |
