P20
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.81Å | 1.79Å | |
| S | HS | sing | 1.35Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C13 | sing | 1.51Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | N9 | sing | 1.40Å | 1.34Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | CL16 | sing | 1.74Å | 1.70Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C10 | sing | 1.38Å | 1.34Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C10 | N11 | doub | 1.30Å | 1.33Å | |
| C10 | N12 | sing | 1.38Å | 1.35Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å | |
| C13 | O14 | doub | 1.21Å | 1.25Å | |
| C13 | O15 | sing | 1.34Å | 1.25Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | HS | 111.1° | 100.0° |
| S | C1 | C2 | 111.2° | 109.5° |
| S | C1 | H11A | 111.6° | 109.5° |
| S | C1 | H12 | 111.6° | 109.5° |
| C2 | C1 | H11A | 111.6° | 109.5° |
| C2 | C1 | H12 | 111.6° | 109.5° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C1 | C2 | C13 | 110.3° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| H11A | C1 | H12 | 98.8° | 109.5° |
| C3 | C2 | C13 | 111.3° | 109.5° |
| C3 | C2 | H2 | 106.8° | 109.5° |
| C2 | C3 | C4 | 121.0° | 119.9° |
| C2 | C3 | C6 | 121.3° | 120.0° |
| C13 | C2 | H2 | 108.5° | 109.5° |
| C2 | C13 | O14 | 122.3° | 120.0° |
| C2 | C13 | O15 | 120.5° | 120.0° |
| C4 | C3 | C6 | 117.7° | 120.0° |
| C3 | C4 | C5 | 122.6° | 119.9° |
| C3 | C4 | H4 | 117.8° | 120.0° |
| C3 | C6 | C7 | 120.8° | 120.2° |
| C3 | C6 | CL16 | 122.5° | 119.9° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | C8 | 119.1° | 119.9° |
| C4 | C5 | N9 | 122.2° | 120.0° |
| C8 | C5 | N9 | 118.6° | 120.1° |
| C5 | C8 | C7 | 119.4° | 119.9° |
| C5 | C8 | H8 | 120.6° | 120.0° |
| C5 | N9 | C10 | 126.3° | 120.0° |
| C5 | N9 | HN9 | 106.3° | 120.0° |
| C7 | C6 | CL16 | 116.7° | 119.9° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C10 | N9 | HN9 | 106.3° | 120.0° |
| N9 | C10 | N11 | 115.7° | 120.0° |
| N9 | C10 | N12 | 123.1° | 120.0° |
| N11 | C10 | N12 | 121.3° | 120.0° |
| C10 | N11 | H11 | 115.8° | 120.0° |
| C10 | N12 | H121 | 123.0° | 120.0° |
| C10 | N12 | H122 | 107.4° | 120.0° |
| H121 | N12 | H122 | 107.3° | 120.0° |
| O14 | C13 | O15 | 117.1° | 120.0° |
| C13 | O15 | H15 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | H11A | 125.2° | 120.0° |
| S | C1 | C2 | H12 | 125.3° | 120.0° |
| S | C1 | H11A | H12 | 117.5° | 120.0° |
| S | C1 | C2 | C3 | 168.3° | 175.0° |
| S | C1 | C2 | C13 | 67.2° | 65.0° |
| S | C1 | C2 | H2 | 51.1° | 55.0° |
| HS | S | C1 | C2 | 180.0° | 180.0° |
| HS | S | C1 | H11A | 54.7° | 60.0° |
| HS | S | C1 | H12 | 54.7° | 60.0° |
| C2 | C1 | H11A | H12 | 117.5° | 120.0° |
| C1 | C2 | C3 | C13 | 123.9° | 120.0° |
| C1 | C2 | C3 | H2 | 117.8° | 120.0° |
| C1 | C2 | C13 | H2 | 117.9° | 120.0° |
| C1 | C2 | C3 | C4 | 103.1° | 59.8° |
| C1 | C2 | C3 | C6 | 77.2° | 120.0° |
| C1 | C2 | C13 | O14 | 52.8° | 120.0° |
| C1 | C2 | C13 | O15 | 125.3° | 60.0° |
| H11A | C1 | C2 | C3 | 66.5° | 55.0° |
| H11A | C1 | C2 | C13 | 58.0° | 175.0° |
| H11A | C1 | C2 | H2 | 176.4° | 65.0° |
| H12 | C1 | C2 | C3 | 43.0° | 65.0° |
| H12 | C1 | C2 | C13 | 167.5° | 55.0° |
| H12 | C1 | C2 | H2 | 74.1° | 175.0° |
| C3 | C2 | C13 | H2 | 117.2° | 120.0° |
| C2 | C3 | C4 | C6 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.7° | 179.7° |
| C2 | C3 | C4 | H4 | 0.3° | 0.2° |
| C2 | C3 | C6 | C7 | 179.9° | 180.0° |
| C2 | C3 | C6 | CL16 | 0.2° | 0.1° |
| C3 | C2 | C13 | O14 | 72.0° | 0.0° |
| C3 | C2 | C13 | O15 | 109.8° | 179.9° |
| C13 | C2 | C3 | C4 | 20.8° | 60.2° |
| C13 | C2 | C3 | C6 | 158.9° | 120.0° |
| C2 | C13 | O14 | O15 | 178.2° | 179.9° |
| C2 | C13 | O15 | H15 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 139.1° | 179.8° |
| H2 | C2 | C3 | C6 | 40.6° | 0.0° |
| H2 | C2 | C13 | O14 | 170.7° | 120.0° |
| H2 | C2 | C13 | O15 | 7.4° | 59.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C8 | 0.2° | 0.5° |
| C3 | C4 | C5 | N9 | 179.4° | 179.7° |
| C4 | C3 | C6 | C7 | 0.2° | 0.2° |
| C4 | C3 | C6 | CL16 | 179.5° | 179.7° |
| C6 | C3 | C4 | C5 | 0.0° | 0.5° |
| C6 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C6 | C7 | CL16 | 179.7° | 179.9° |
| C3 | C6 | C7 | C8 | 0.3° | 0.0° |
| C3 | C6 | C7 | H7 | 179.7° | 180.0° |
| C4 | C5 | C8 | N9 | 179.6° | 179.8° |
| C4 | C5 | C8 | C7 | 0.2° | 0.2° |
| C4 | C5 | C8 | H8 | 179.8° | 179.7° |
| C4 | C5 | N9 | C10 | 53.6° | 139.0° |
| C4 | C5 | N9 | HN9 | 178.9° | 41.0° |
| H4 | C4 | C5 | C8 | 179.7° | 180.0° |
| H4 | C4 | C5 | N9 | 0.6° | 0.3° |
| C5 | C8 | C7 | C6 | 0.1° | 0.1° |
| C5 | C8 | C7 | H8 | 180.0° | 180.0° |
| C5 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C5 | N9 | C10 | 126.0° | 40.8° |
| C8 | C5 | N9 | HN9 | 0.7° | 139.2° |
| N9 | C5 | C8 | C7 | 179.4° | 180.0° |
| N9 | C5 | C8 | H8 | 0.6° | 0.0° |
| C5 | N9 | C10 | HN9 | 125.3° | 180.0° |
| C5 | N9 | C10 | N11 | 178.5° | 174.2° |
| C5 | N9 | C10 | N12 | 1.2° | 5.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| CL16 | C6 | C7 | C8 | 179.5° | 180.0° |
| CL16 | C6 | C7 | H7 | 0.6° | 0.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| N9 | C10 | N11 | N12 | 179.6° | 180.0° |
| N9 | C10 | N11 | H11 | 95.7° | 5.6° |
| N9 | C10 | N12 | H121 | 179.9° | 179.9° |
| N9 | C10 | N12 | H122 | 54.8° | 0.2° |
| HN9 | N9 | C10 | N11 | 56.3° | 5.8° |
| HN9 | N9 | C10 | N12 | 124.1° | 174.2° |
| N11 | C10 | N12 | H121 | 0.3° | 0.1° |
| N11 | C10 | N12 | H122 | 124.8° | 179.8° |
| N12 | C10 | N11 | H11 | 83.9° | 174.5° |
| C10 | N12 | H121 | H122 | 125.2° | 179.9° |
| O14 | C13 | O15 | H15 | 1.8° | 0.1° |
