8PL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C10 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| F08 | C05 | sing | 1.35Å | 1.37Å | |
| O11 | C10 | doub | 1.21Å | 1.19Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N09 | sing | 1.35Å | 1.43Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| N09 | C01 | sing | 1.47Å | 1.43Å | |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C13 | S14 | sing | 1.81Å | 1.82Å | |
| C01 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | O17 | doub | 1.21Å | 1.26Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| N09 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| S14 | H10 | sing | 1.35Å | 1.30Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C12 | C10 | 109.2° | 109.5° |
| C15 | C12 | C13 | 108.2° | 109.4° |
| C15 | C12 | H7 | 111.2° | 109.5° |
| C12 | C15 | H11 | 109.5° | 109.5° |
| C12 | C15 | H12 | 109.5° | 109.5° |
| C12 | C15 | H13 | 109.4° | 109.5° |
| C10 | C12 | C13 | 105.6° | 109.5° |
| C12 | C10 | O11 | 121.7° | 120.0° |
| C12 | C10 | N09 | 116.8° | 120.0° |
| C10 | C12 | H7 | 111.4° | 109.5° |
| C12 | C13 | S14 | 112.6° | 109.5° |
| C13 | C12 | H7 | 111.0° | 109.5° |
| C12 | C13 | H8 | 108.7° | 109.4° |
| C12 | C13 | H9 | 108.7° | 109.5° |
| F08 | C05 | C06 | 121.2° | 119.9° |
| F08 | C05 | C04 | 118.5° | 120.1° |
| O11 | C10 | N09 | 121.4° | 120.0° |
| C05 | C06 | C07 | 120.1° | 119.9° |
| C06 | C05 | C04 | 120.3° | 120.0° |
| C05 | C06 | H4 | 119.9° | 120.1° |
| C06 | C07 | C02 | 119.4° | 120.0° |
| C07 | C06 | H4 | 120.0° | 120.0° |
| C06 | C07 | H5 | 120.3° | 120.0° |
| C10 | N09 | C01 | 117.2° | 120.0° |
| C10 | N09 | H6 | 121.4° | 120.0° |
| C05 | C04 | C03 | 119.8° | 120.0° |
| C05 | C04 | H3 | 120.1° | 120.0° |
| C07 | C02 | C03 | 120.8° | 120.1° |
| C07 | C02 | C01 | 118.9° | 120.0° |
| C02 | C07 | H5 | 120.3° | 120.0° |
| C04 | C03 | C02 | 119.6° | 120.1° |
| C04 | C03 | H2 | 120.2° | 120.0° |
| C03 | C04 | H3 | 120.1° | 120.0° |
| N09 | C01 | C02 | 117.5° | 109.5° |
| N09 | C01 | C16 | 105.2° | 109.5° |
| N09 | C01 | H1 | 110.2° | 109.4° |
| C01 | N09 | H6 | 121.4° | 120.0° |
| C03 | C02 | C01 | 120.3° | 120.0° |
| C02 | C03 | H2 | 120.2° | 119.9° |
| C02 | C01 | C16 | 105.7° | 109.5° |
| C02 | C01 | H1 | 109.0° | 109.5° |
| S14 | C13 | H8 | 108.7° | 109.5° |
| S14 | C13 | H9 | 108.7° | 109.5° |
| C13 | S14 | H10 | 102.0° | 103.0° |
| C01 | C16 | O17 | 120.7° | 120.0° |
| C01 | C16 | O18 | 120.4° | 120.0° |
| C16 | C01 | H1 | 108.8° | 109.5° |
| O17 | C16 | O18 | 118.9° | 120.0° |
| C16 | O18 | H14 | 109.5° | 117.0° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.4° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C12 | C10 | C13 | 116.1° | 119.9° |
| C15 | C12 | C10 | H7 | 123.2° | 120.0° |
| C15 | C12 | C13 | H7 | 122.3° | 120.0° |
| C15 | C12 | C10 | O11 | 41.2° | 120.0° |
| C15 | C12 | C10 | N09 | 141.5° | 60.0° |
| C15 | C12 | C13 | S14 | 165.8° | 65.1° |
| C15 | C12 | C13 | H8 | 45.4° | 175.0° |
| C15 | C12 | C13 | H9 | 73.7° | 54.9° |
| C12 | C15 | H11 | H12 | 120.0° | 120.0° |
| C12 | C15 | H11 | H13 | 120.0° | 120.0° |
| C12 | C15 | H12 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | H7 | 120.9° | 120.1° |
| C12 | C10 | O11 | N09 | 177.2° | 180.0° |
| C12 | C10 | N09 | C01 | 176.0° | 180.0° |
| C10 | C12 | C13 | S14 | 49.0° | 175.0° |
| C12 | C10 | N09 | H6 | 4.0° | 0.0° |
| C10 | C12 | C13 | H8 | 71.5° | 55.0° |
| C10 | C12 | C13 | H9 | 169.5° | 65.0° |
| C10 | C12 | C15 | H11 | 180.0° | 60.1° |
| C10 | C12 | C15 | H12 | 60.0° | 180.0° |
| C10 | C12 | C15 | H13 | 60.0° | 60.0° |
| C13 | C12 | C10 | O11 | 75.0° | 0.0° |
| C13 | C12 | C10 | N09 | 102.4° | 179.9° |
| C12 | C13 | S14 | H8 | 120.5° | 119.9° |
| C12 | C13 | S14 | H9 | 120.5° | 120.0° |
| C12 | C13 | H8 | H9 | 118.6° | 120.0° |
| C12 | C13 | S14 | H10 | 180.0° | 180.0° |
| C13 | C12 | C15 | H11 | 65.5° | 180.0° |
| C13 | C12 | C15 | H12 | 54.5° | 60.0° |
| C13 | C12 | C15 | H13 | 174.5° | 60.0° |
| F08 | C05 | C06 | C04 | 179.6° | 179.9° |
| F08 | C05 | C06 | C07 | 179.8° | 179.8° |
| F08 | C05 | C04 | C03 | 179.4° | 180.0° |
| F08 | C05 | C04 | H3 | 0.6° | 0.0° |
| F08 | C05 | C06 | H4 | 0.2° | 0.1° |
| O11 | C10 | N09 | C01 | 1.3° | 0.0° |
| O11 | C10 | N09 | H6 | 178.7° | 180.0° |
| O11 | C10 | C12 | H7 | 164.4° | 120.0° |
| C05 | C06 | C07 | H4 | 180.0° | 179.7° |
| C05 | C06 | C07 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 1.0° | 0.0° |
| C06 | C05 | C04 | H3 | 179.0° | 180.0° |
| C05 | C06 | C07 | H5 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.3° |
| C06 | C07 | C02 | H5 | 180.0° | 179.5° |
| C06 | C07 | C02 | C03 | 0.9° | 0.5° |
| C06 | C07 | C02 | C01 | 178.1° | 179.8° |
| C10 | N09 | C01 | H6 | 180.0° | 179.9° |
| C10 | N09 | C01 | C02 | 132.3° | 155.0° |
| C10 | N09 | C01 | C16 | 110.4° | 85.0° |
| C10 | N09 | C01 | H1 | 6.7° | 35.0° |
| N09 | C10 | C12 | H7 | 18.3° | 60.0° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.8° | 0.0° |
| C05 | C04 | C03 | H2 | 178.2° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C07 | C02 | C03 | C04 | 1.8° | 0.2° |
| C07 | C02 | C01 | N09 | 139.1° | 40.2° |
| C07 | C02 | C03 | C01 | 177.1° | 179.8° |
| C07 | C02 | C01 | C16 | 103.9° | 79.8° |
| C07 | C02 | C01 | H1 | 12.9° | 160.2° |
| C07 | C02 | C03 | H2 | 178.2° | 179.8° |
| C02 | C07 | C06 | H4 | 179.9° | 179.8° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 178.9° | 180.0° |
| N09 | C01 | C02 | C03 | 43.7° | 140.0° |
| N09 | C01 | C02 | C16 | 117.0° | 120.0° |
| N09 | C01 | C02 | H1 | 126.2° | 120.0° |
| N09 | C01 | C16 | H1 | 118.1° | 119.9° |
| N09 | C01 | C16 | O17 | 25.1° | 0.0° |
| N09 | C01 | C16 | O18 | 156.2° | 180.0° |
| C03 | C02 | C01 | C16 | 73.3° | 100.0° |
| C03 | C02 | C01 | H1 | 169.9° | 20.0° |
| C02 | C03 | C04 | H3 | 178.2° | 180.0° |
| C03 | C02 | C07 | H5 | 179.1° | 180.0° |
| C02 | C01 | C16 | H1 | 116.9° | 120.0° |
| C02 | C01 | C16 | O17 | 99.9° | 120.0° |
| C02 | C01 | C16 | O18 | 78.7° | 60.0° |
| C01 | C02 | C03 | H2 | 1.1° | 0.0° |
| C01 | C02 | C07 | H5 | 1.9° | 0.2° |
| C02 | C01 | N09 | H6 | 47.7° | 25.0° |
| S14 | C13 | C12 | H7 | 71.9° | 54.9° |
| S14 | C13 | H8 | H9 | 118.6° | 120.0° |
| C01 | C16 | O17 | O18 | 178.7° | 180.0° |
| C16 | C01 | N09 | H6 | 69.6° | 95.0° |
| C01 | C16 | O18 | H14 | 178.7° | 180.0° |
| O17 | C16 | C01 | H1 | 143.2° | 120.0° |
| O17 | C16 | O18 | H14 | 0.0° | 0.0° |
| O18 | C16 | C01 | H1 | 38.2° | 60.1° |
| H1 | C01 | N09 | H6 | 173.2° | 145.0° |
| H2 | C03 | C04 | H3 | 1.8° | 0.0° |
| H4 | C06 | C07 | H5 | 0.1° | 0.3° |
| H7 | C12 | C13 | H8 | 167.6° | 65.0° |
| H7 | C12 | C13 | H9 | 48.6° | 175.0° |
| H7 | C12 | C15 | H11 | 56.7° | 60.0° |
| H7 | C12 | C15 | H12 | 176.7° | 60.0° |
| H7 | C12 | C15 | H13 | 63.4° | NaN° |
| H8 | C13 | S14 | H10 | 59.5° | 60.1° |
| H9 | C13 | S14 | H10 | 59.5° | 59.9° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
