1PJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C5 | doub | 1.21Å | 1.25Å | |
| C5 | O8 | sing | 1.34Å | 1.26Å | |
| C5 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.38Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| O8 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C5 | O8 | 122.8° | 120.0° |
| O9 | C5 | C1 | 119.8° | 119.9° |
| O8 | C5 | C1 | 117.5° | 120.1° |
| C5 | O8 | H4 | 109.5° | 117.0° |
| C5 | C1 | C4 | 116.7° | 117.5° |
| C5 | C1 | C3 | 116.3° | 117.5° |
| C5 | C1 | C2 | 117.8° | 115.5° |
| C3 | C4 | C1 | 59.6° | 60.0° |
| C4 | C3 | C1 | 59.8° | 60.0° |
| C3 | C4 | H2 | 120.1° | 117.5° |
| C3 | C4 | H3 | 120.1° | 117.5° |
| C4 | C3 | H5 | 120.0° | 117.5° |
| C4 | C3 | H6 | 120.0° | 117.5° |
| C4 | C1 | C3 | 60.6° | 60.0° |
| C4 | C1 | C2 | 114.7° | 117.5° |
| C1 | C4 | H2 | 120.1° | 117.5° |
| C1 | C4 | H3 | 120.1° | 117.5° |
| C3 | C1 | C2 | 118.1° | 117.6° |
| C1 | C3 | H5 | 120.0° | 117.5° |
| C1 | C3 | H6 | 120.0° | 117.5° |
| C1 | C2 | C6 | 118.9° | 120.0° |
| C1 | C2 | C7 | 119.9° | 119.9° |
| C6 | C2 | C7 | 121.2° | 120.1° |
| C2 | C6 | C10 | 119.0° | 120.0° |
| C2 | C6 | H1 | 120.5° | 120.0° |
| C2 | C7 | C11 | 120.1° | 120.1° |
| C2 | C7 | H12 | 119.9° | 119.9° |
| C6 | C10 | C12 | 119.3° | 120.0° |
| C10 | C6 | H1 | 120.5° | 120.0° |
| C6 | C10 | H7 | 120.3° | 120.0° |
| C7 | C11 | C12 | 119.1° | 119.9° |
| C7 | C11 | H11 | 120.5° | 120.0° |
| C11 | C7 | H12 | 119.9° | 120.0° |
| C10 | C12 | C11 | 121.3° | 119.9° |
| C10 | C12 | O13 | 121.8° | 120.1° |
| C12 | C10 | H7 | 120.3° | 120.0° |
| C11 | C12 | O13 | 117.0° | 120.0° |
| C12 | C11 | H11 | 120.4° | 120.1° |
| C12 | O13 | C14 | 117.6° | 117.0° |
| O13 | C14 | H8 | 109.5° | 109.4° |
| O13 | C14 | H9 | 109.5° | 109.5° |
| O13 | C14 | H10 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 115.5° |
| H5 | C3 | H6 | 109.5° | 115.6° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C5 | O8 | C1 | 179.6° | 180.0° |
| O9 | C5 | C1 | C4 | 27.6° | 0.0° |
| O9 | C5 | C1 | C3 | 41.0° | 68.7° |
| O9 | C5 | C1 | C2 | 170.3° | 145.7° |
| O9 | C5 | O8 | H4 | 0.0° | 0.0° |
| O8 | C5 | C1 | C4 | 152.8° | 180.0° |
| O8 | C5 | C1 | C3 | 138.6° | 111.4° |
| O8 | C5 | C1 | C2 | 10.1° | 34.3° |
| C5 | C1 | C3 | C4 | 107.3° | 107.5° |
| C5 | C1 | C4 | C2 | 143.7° | 144.9° |
| C5 | C1 | C3 | C2 | 148.6° | 145.0° |
| C5 | C1 | C2 | C6 | 78.6° | 34.4° |
| C5 | C1 | C2 | C7 | 100.3° | 145.7° |
| C5 | C1 | C4 | H2 | 2.7° | 145.0° |
| C5 | C1 | C4 | H3 | 144.0° | 0.0° |
| C1 | C5 | O8 | H4 | 179.6° | 180.0° |
| C5 | C1 | C3 | H5 | 143.3° | 145.0° |
| C5 | C1 | C3 | H6 | 2.1° | 0.0° |
| C3 | C4 | C1 | H2 | 109.3° | 107.5° |
| C3 | C4 | C1 | H3 | 109.4° | 107.5° |
| C4 | C3 | C1 | H5 | 109.4° | 107.5° |
| C4 | C3 | C1 | H6 | 109.4° | 107.5° |
| C3 | C4 | C1 | C2 | 109.6° | 107.6° |
| C3 | C4 | H2 | H3 | 145.0° | 145.7° |
| C4 | C3 | H5 | H6 | 144.8° | 145.7° |
| C4 | C1 | C2 | C6 | 64.7° | 179.9° |
| C4 | C1 | C2 | C7 | 116.4° | 0.0° |
| C1 | C4 | H2 | H3 | 145.0° | 145.7° |
| C3 | C1 | C2 | C6 | 133.2° | 111.2° |
| C3 | C1 | C2 | C7 | 47.9° | 68.7° |
| C1 | C3 | H5 | H6 | 144.9° | 145.7° |
| C1 | C2 | C6 | C7 | 178.9° | 179.9° |
| C1 | C2 | C6 | C10 | 179.8° | 179.9° |
| C1 | C2 | C7 | C11 | 178.9° | 179.5° |
| C1 | C2 | C6 | H1 | 0.2° | 0.2° |
| C2 | C1 | C4 | H2 | 141.1° | 0.1° |
| C2 | C1 | C4 | H3 | 0.2° | 144.9° |
| C2 | C1 | C3 | H5 | 5.3° | 0.0° |
| C2 | C1 | C3 | H6 | 146.5° | 145.0° |
| C1 | C2 | C7 | H12 | 1.1° | 0.1° |
| C2 | C6 | C10 | H1 | 180.0° | 179.7° |
| C6 | C2 | C7 | C11 | 0.0° | 0.6° |
| C2 | C6 | C10 | C12 | 1.1° | 0.3° |
| C2 | C6 | C10 | H7 | 178.9° | 179.8° |
| C6 | C2 | C7 | H12 | 180.0° | 180.0° |
| C7 | C2 | C6 | C10 | 0.9° | 0.0° |
| C2 | C7 | C11 | H12 | 180.0° | 179.4° |
| C2 | C7 | C11 | C12 | 0.5° | 0.8° |
| C7 | C2 | C6 | H1 | 179.1° | 179.7° |
| C2 | C7 | C11 | H11 | 179.5° | 179.7° |
| C6 | C10 | C12 | H7 | 180.0° | 179.9° |
| C6 | C10 | C12 | C11 | 0.5° | 0.1° |
| C6 | C10 | C12 | O13 | 178.5° | 180.0° |
| C7 | C11 | C12 | C10 | 0.3° | 0.5° |
| C7 | C11 | C12 | H11 | 180.0° | 179.5° |
| C7 | C11 | C12 | O13 | 179.4° | 179.5° |
| C10 | C12 | C11 | O13 | 179.1° | 180.0° |
| C10 | C12 | O13 | C14 | 11.3° | 180.0° |
| C12 | C10 | C6 | H1 | 178.9° | 180.0° |
| C10 | C12 | C11 | H11 | 179.7° | 180.0° |
| C11 | C12 | O13 | C14 | 167.8° | 0.0° |
| C11 | C12 | C10 | H7 | 179.5° | 180.0° |
| C12 | C11 | C7 | H12 | 179.4° | 179.8° |
| O13 | C12 | C10 | H7 | 1.5° | 0.0° |
| C12 | O13 | C14 | H8 | 180.0° | 180.0° |
| C12 | O13 | C14 | H9 | 60.0° | 60.0° |
| C12 | O13 | C14 | H10 | 60.0° | 60.0° |
| O13 | C12 | C11 | H11 | 0.7° | 0.0° |
| O13 | C14 | H8 | H9 | 120.0° | 120.0° |
| O13 | C14 | H8 | H10 | 120.0° | 120.0° |
| O13 | C14 | H9 | H10 | 119.9° | 120.0° |
| H1 | C6 | C10 | H7 | 1.1° | 0.1° |
| H2 | C4 | C3 | H5 | 141.3° | 0.0° |
| H2 | C4 | C3 | H6 | 0.1° | 145.0° |
| H3 | C4 | C3 | H5 | 0.1° | 145.1° |
| H3 | C4 | C3 | H6 | 141.2° | 0.0° |
| H8 | C14 | H9 | H10 | 120.1° | 120.0° |
| H11 | C11 | C7 | H12 | 0.5° | 0.3° |
