3WP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | sing | 1.37Å | 1.35Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| F2 | C9 | sing | 1.35Å | 1.35Å | |
| C5 | N1 | doub | 1.28Å | 1.28Å | |
| C5 | S1 | sing | 1.76Å | 1.80Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.45Å | 1.47Å | |
| S1 | C4 | sing | 1.81Å | 1.80Å | |
| C6 | C2 | sing | 1.51Å | 1.55Å | |
| C6 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.52Å | 1.54Å | |
| C11 | F1 | sing | 1.35Å | 1.33Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | N1 | 118.0° | 118.0° |
| N2 | C5 | S1 | 112.1° | 118.0° |
| C5 | N2 | H9 | 120.0° | 120.0° |
| C5 | N2 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C8 | C7 | C6 | 122.3° | 120.1° |
| C8 | C7 | H10 | 118.9° | 119.9° |
| C7 | C8 | H11 | 119.8° | 120.0° |
| C8 | C9 | F2 | 120.2° | 120.1° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H11 | 119.8° | 120.0° |
| C7 | C6 | C2 | 123.1° | 120.0° |
| C7 | C6 | C11 | 115.7° | 120.0° |
| C6 | C7 | H10 | 118.8° | 120.0° |
| F2 | C9 | C10 | 119.4° | 120.0° |
| N1 | C5 | S1 | 129.9° | 124.0° |
| C5 | N1 | C2 | 123.5° | 128.6° |
| C5 | S1 | C4 | 98.8° | 99.7° |
| C9 | C10 | C11 | 117.9° | 119.9° |
| C9 | C10 | H12 | 121.1° | 120.0° |
| N1 | C2 | C6 | 111.0° | 108.9° |
| N1 | C2 | C1 | 103.2° | 108.8° |
| N1 | C2 | C3 | 111.0° | 112.7° |
| S1 | C4 | C3 | 113.1° | 107.9° |
| S1 | C4 | H6 | 108.6° | 109.8° |
| S1 | C4 | H7 | 108.6° | 109.8° |
| C2 | C6 | C11 | 121.1° | 120.0° |
| C6 | C2 | C1 | 112.1° | 108.9° |
| C6 | C2 | C3 | 109.4° | 108.8° |
| C6 | C11 | C10 | 123.3° | 120.0° |
| C6 | C11 | F1 | 121.5° | 120.0° |
| C10 | C11 | F1 | 115.1° | 120.0° |
| C11 | C10 | H12 | 121.0° | 120.1° |
| C1 | C2 | C3 | 110.1° | 108.8° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 113.4° | 109.0° |
| C2 | C3 | H5 | 108.5° | 109.6° |
| C2 | C3 | H4 | 108.5° | 109.5° |
| C3 | C4 | H6 | 108.6° | 109.8° |
| C3 | C4 | H7 | 108.6° | 109.8° |
| C4 | C3 | H5 | 108.5° | 109.6° |
| C4 | C3 | H4 | 108.5° | 109.6° |
| H6 | C4 | H7 | 109.4° | 109.7° |
| H9 | N2 | H8 | 120.0° | 120.0° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | N1 | S1 | 178.3° | 180.0° |
| N2 | C5 | N1 | C2 | 179.4° | 178.5° |
| N2 | C5 | S1 | C4 | 179.9° | 165.0° |
| C5 | N2 | H9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C8 | C7 | C6 | H10 | 180.0° | 179.6° |
| C7 | C8 | C9 | F2 | 175.7° | 179.7° |
| C7 | C8 | C9 | C10 | 0.7° | 0.5° |
| C8 | C7 | C6 | C2 | 176.4° | 179.7° |
| C8 | C7 | C6 | C11 | 1.0° | 0.4° |
| C9 | C8 | C7 | C6 | 0.8° | 0.1° |
| C8 | C9 | F2 | C10 | 176.4° | 179.2° |
| C8 | C9 | C10 | C11 | 1.8° | 0.8° |
| C9 | C8 | C7 | H10 | 179.2° | 179.7° |
| C8 | C9 | C10 | H12 | 178.3° | 179.9° |
| C7 | C6 | C2 | N1 | 6.3° | 1.5° |
| C7 | C6 | C2 | C11 | 177.2° | 179.9° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C7 | C6 | C2 | C1 | 121.1° | 120.0° |
| C7 | C6 | C2 | C3 | 116.4° | 121.6° |
| C7 | C6 | C11 | F1 | 177.5° | 180.0° |
| C6 | C7 | C8 | H11 | 179.2° | 180.0° |
| F2 | C9 | C10 | C11 | 174.6° | 180.0° |
| F2 | C9 | C8 | H11 | 4.3° | 0.2° |
| F2 | C9 | C10 | H12 | 5.3° | 0.9° |
| N1 | C5 | S1 | C4 | 1.7° | 14.9° |
| C5 | N1 | C2 | C6 | 94.7° | 140.6° |
| C5 | N1 | C2 | C1 | 145.1° | 100.9° |
| C5 | N1 | C2 | C3 | 27.1° | 19.8° |
| N1 | C5 | N2 | H9 | 0.0° | 0.0° |
| N1 | C5 | N2 | H8 | 180.0° | 180.0° |
| S1 | C5 | N1 | C2 | 2.3° | 1.5° |
| C5 | S1 | C4 | C3 | 28.8° | 47.2° |
| C5 | S1 | C4 | H6 | 149.3° | 166.9° |
| C5 | S1 | C4 | H7 | 91.8° | 72.4° |
| S1 | C5 | N2 | H9 | 178.6° | 180.0° |
| S1 | C5 | N2 | H8 | 1.4° | 0.0° |
| C9 | C10 | C11 | C6 | 1.5° | 0.5° |
| C9 | C10 | C11 | H12 | 180.0° | 179.1° |
| C9 | C10 | C11 | F1 | 176.3° | 179.5° |
| C10 | C9 | C8 | H11 | 179.3° | 179.4° |
| N1 | C2 | C6 | C1 | 114.8° | 118.4° |
| N1 | C2 | C6 | C3 | 122.7° | 123.2° |
| N1 | C2 | C6 | C11 | 176.4° | 178.4° |
| N1 | C2 | C1 | C3 | 118.5° | 123.1° |
| N1 | C2 | C3 | C4 | 60.4° | 55.8° |
| N1 | C2 | C1 | H3 | 180.0° | 58.5° |
| N1 | C2 | C1 | H2 | 60.0° | 61.6° |
| N1 | C2 | C1 | H1 | 60.0° | 178.4° |
| N1 | C2 | C3 | H5 | 179.0° | 175.8° |
| N1 | C2 | C3 | H4 | 60.2° | 64.0° |
| S1 | C4 | C3 | C2 | 61.9° | 71.0° |
| S1 | C4 | C3 | H6 | 120.6° | 119.7° |
| S1 | C4 | C3 | H7 | 120.5° | 119.7° |
| S1 | C4 | H6 | H7 | 118.3° | 120.8° |
| S1 | C4 | C3 | H5 | 177.5° | 169.1° |
| S1 | C4 | C3 | H4 | 58.7° | 48.9° |
| C2 | C6 | C11 | C10 | 177.6° | 180.0° |
| C6 | C2 | C1 | C3 | 122.0° | 118.5° |
| C2 | C6 | C11 | F1 | 0.0° | 0.0° |
| C6 | C2 | C3 | C4 | 62.4° | 176.7° |
| C2 | C6 | C7 | H10 | 3.7° | 0.1° |
| C6 | C2 | C1 | H3 | 60.5° | 60.0° |
| C6 | C2 | C1 | H2 | 59.5° | 179.9° |
| C6 | C2 | C1 | H1 | 179.5° | 59.9° |
| C6 | C2 | C3 | H5 | 58.2° | 63.4° |
| C6 | C2 | C3 | H4 | 177.1° | 56.8° |
| C6 | C11 | C10 | F1 | 177.8° | 180.0° |
| C11 | C6 | C2 | C1 | 61.6° | 60.0° |
| C11 | C6 | C2 | C3 | 60.8° | 58.5° |
| C11 | C6 | C7 | H10 | 179.0° | 180.0° |
| C6 | C11 | C10 | H12 | 178.5° | 179.7° |
| C1 | C2 | C3 | C4 | 174.0° | 64.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 65.4° | 55.1° |
| C1 | C2 | C3 | H4 | 53.4° | 175.3° |
| C2 | C3 | C4 | H5 | 120.6° | 119.9° |
| C2 | C3 | C4 | H4 | 120.6° | 119.8° |
| C2 | C3 | C4 | H6 | 177.6° | 169.4° |
| C2 | C3 | C4 | H7 | 58.7° | 48.7° |
| C3 | C2 | C1 | H3 | 61.5° | 178.4° |
| C3 | C2 | C1 | H2 | 178.5° | 61.5° |
| C3 | C2 | C1 | H1 | 58.5° | 58.5° |
| C2 | C3 | H5 | H4 | 118.2° | 120.2° |
| F1 | C11 | C10 | H12 | 3.7° | 0.3° |
| C3 | C4 | H6 | H7 | 118.4° | 120.7° |
| C4 | C3 | H5 | H4 | 118.2° | 120.2° |
| H6 | C4 | C3 | H5 | 57.0° | 49.4° |
| H6 | C4 | C3 | H4 | 61.8° | 70.8° |
| H7 | C4 | C3 | H5 | 61.9° | 71.2° |
| H7 | C4 | C3 | H4 | 179.2° | 168.5° |
| H10 | C7 | C8 | H11 | 0.8° | 0.4° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
