P5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.47Å | |
| O | C | doub | 1.22Å | 1.30Å | |
| C7 | N1 | sing | 1.33Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C | O1 | sing | 1.35Å | 1.22Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C1 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.35Å | |
| C5 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | N | sing | 1.39Å | 1.41Å | |
| C4 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C12 | C11 | H4 | 120.1° | 119.9° |
| C11 | C12 | H5 | 119.8° | 119.9° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C11 | C10 | H3 | 119.8° | 119.9° |
| C10 | C11 | H4 | 120.1° | 119.9° |
| C12 | C13 | C8 | 120.5° | 119.9° |
| C13 | C12 | H5 | 119.8° | 120.0° |
| C12 | C13 | H6 | 119.7° | 120.0° |
| C10 | C9 | C8 | 120.4° | 119.9° |
| C10 | C9 | H2 | 119.8° | 120.1° |
| C9 | C10 | H3 | 119.8° | 119.9° |
| C13 | C8 | C9 | 118.7° | 119.7° |
| C13 | C8 | C7 | 120.7° | 120.1° |
| C8 | C13 | H6 | 119.8° | 120.1° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C8 | C9 | H2 | 119.8° | 120.0° |
| C8 | C7 | N1 | 119.3° | 122.3° |
| C8 | C7 | C6 | 126.2° | 122.3° |
| O | C | C1 | 115.1° | 120.0° |
| O | C | O1 | 123.5° | 120.0° |
| N1 | C7 | C6 | 114.5° | 115.3° |
| C7 | N1 | C5 | 110.0° | 117.0° |
| C7 | C6 | S | 111.5° | 108.3° |
| C7 | C6 | H1 | 124.2° | 125.8° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H10 | 119.7° | 120.0° |
| C2 | C3 | H11 | 119.9° | 120.0° |
| C2 | C1 | C | 120.8° | 120.1° |
| C2 | C1 | C15 | 118.7° | 119.8° |
| C1 | C2 | H10 | 119.6° | 120.0° |
| N1 | C5 | N | 121.1° | 125.3° |
| N1 | C5 | S | 115.7° | 109.4° |
| C1 | C | O1 | 121.3° | 120.0° |
| C | C1 | C15 | 120.3° | 120.1° |
| C | O1 | H12 | 109.5° | 117.0° |
| C3 | C4 | N | 121.2° | 119.9° |
| C3 | C4 | C14 | 119.3° | 120.1° |
| C4 | C3 | H11 | 119.9° | 120.0° |
| C6 | S | C5 | 88.2° | 90.0° |
| S | C6 | H1 | 124.3° | 125.9° |
| C1 | C15 | C14 | 120.8° | 120.0° |
| C1 | C15 | H8 | 119.6° | 120.0° |
| N | C5 | S | 123.1° | 125.3° |
| C5 | N | C4 | 127.4° | 120.0° |
| C5 | N | H9 | 116.3° | 120.0° |
| N | C4 | C14 | 119.5° | 119.9° |
| C4 | N | H9 | 116.3° | 120.0° |
| C4 | C14 | C15 | 120.3° | 120.1° |
| C4 | C14 | H7 | 119.9° | 120.0° |
| C15 | C14 | H7 | 119.9° | 119.9° |
| C14 | C15 | H8 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H4 | 180.0° | 179.8° |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.5° |
| C12 | C11 | C10 | H3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H2 | 179.8° | 179.9° |
| C10 | C11 | C12 | H5 | 179.8° | 180.0° |
| C12 | C13 | C8 | H6 | 180.0° | 179.5° |
| C12 | C13 | C8 | C9 | 0.4° | 0.5° |
| C12 | C13 | C8 | C7 | 178.0° | 179.8° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.4° | 0.3° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 178.0° | 180.0° |
| C9 | C10 | C11 | H4 | 179.9° | 179.7° |
| C13 | C8 | C9 | C7 | 178.4° | 179.7° |
| C13 | C8 | C7 | N1 | 13.6° | 179.7° |
| C13 | C8 | C7 | C6 | 168.2° | 0.1° |
| C13 | C8 | C9 | H2 | 179.6° | 179.8° |
| C8 | C13 | C12 | H5 | 179.9° | 179.7° |
| C9 | C8 | C7 | N1 | 164.8° | 0.0° |
| C9 | C8 | C7 | C6 | 13.4° | 179.8° |
| C8 | C9 | C10 | H3 | 179.8° | 179.9° |
| C9 | C8 | C13 | H6 | 179.6° | 180.0° |
| C8 | C7 | N1 | C6 | 178.4° | 179.9° |
| C8 | C7 | N1 | C5 | 177.7° | 180.0° |
| C8 | C7 | C6 | S | 177.9° | 179.9° |
| C8 | C7 | C6 | H1 | 2.1° | 0.1° |
| C7 | C8 | C9 | H2 | 2.0° | 0.1° |
| C7 | C8 | C13 | H6 | 2.0° | 0.3° |
| O | C | C1 | C2 | 5.9° | 180.0° |
| O | C | C1 | O1 | 177.7° | 179.9° |
| O | C | C1 | C15 | 179.0° | 0.1° |
| O | C | O1 | H12 | 0.0° | 0.0° |
| N1 | C7 | C6 | S | 0.4° | 0.0° |
| C7 | N1 | C5 | N | 177.3° | 180.0° |
| C7 | N1 | C5 | S | 0.7° | 0.2° |
| N1 | C7 | C6 | H1 | 179.6° | 180.0° |
| C6 | C7 | N1 | C5 | 0.7° | 0.1° |
| C7 | C6 | S | H1 | 180.0° | 179.9° |
| C7 | C6 | S | C5 | 0.0° | 0.1° |
| C3 | C2 | C1 | H10 | 180.0° | 179.4° |
| C3 | C2 | C1 | C | 173.4° | 179.8° |
| C2 | C3 | C4 | H11 | 180.0° | 179.5° |
| C3 | C2 | C1 | C15 | 1.9° | 0.3° |
| C2 | C3 | C4 | N | 178.9° | 179.7° |
| C2 | C3 | C4 | C14 | 1.2° | 0.5° |
| C2 | C1 | C | C15 | 175.2° | 179.9° |
| C2 | C1 | C | O1 | 171.9° | 0.1° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C1 | C15 | C14 | 1.3° | 0.0° |
| C2 | C1 | C15 | H8 | 178.7° | 180.0° |
| C1 | C2 | C3 | H11 | 179.4° | 180.0° |
| N1 | C5 | S | C6 | 0.4° | 0.2° |
| N1 | C5 | N | S | 177.9° | 179.8° |
| N1 | C5 | N | C4 | 2.2° | 173.6° |
| N1 | C5 | N | H9 | 177.8° | 6.3° |
| C | C1 | C15 | C14 | 173.9° | 179.9° |
| C | C1 | C15 | H8 | 6.0° | 0.1° |
| C | C1 | C2 | H10 | 6.6° | 0.4° |
| C1 | C | O1 | H12 | 177.5° | 179.9° |
| O1 | C | C1 | C15 | 3.3° | 180.0° |
| C3 | C4 | N | C5 | 2.1° | 36.3° |
| C3 | C4 | N | C14 | 179.9° | 179.8° |
| C3 | C4 | C14 | C15 | 1.7° | 0.2° |
| C3 | C4 | C14 | H7 | 178.3° | 179.7° |
| C3 | C4 | N | H9 | 178.0° | 143.6° |
| C4 | C3 | C2 | H10 | 179.4° | 179.9° |
| C6 | S | C5 | N | 177.5° | 180.0° |
| C1 | C15 | C14 | C4 | 0.4° | 0.0° |
| C1 | C15 | C14 | H8 | 180.0° | 179.9° |
| C1 | C15 | C14 | H7 | 179.6° | 179.9° |
| C15 | C1 | C2 | H10 | 178.1° | 179.7° |
| C5 | N | C4 | H9 | 180.0° | 179.9° |
| C5 | N | C4 | C14 | 178.0° | 143.8° |
| S | C5 | N | C4 | 180.0° | 6.2° |
| C5 | S | C6 | H1 | 180.0° | 179.9° |
| S | C5 | N | H9 | 0.0° | 173.9° |
| N | C4 | C14 | C15 | 178.4° | 180.0° |
| N | C4 | C14 | H7 | 1.6° | 0.1° |
| N | C4 | C3 | H11 | 1.1° | 0.2° |
| C4 | C14 | C15 | H7 | 180.0° | 179.9° |
| C4 | C14 | C15 | H8 | 179.6° | 179.9° |
| C14 | C4 | N | H9 | 2.0° | 36.3° |
| C14 | C4 | C3 | H11 | 178.8° | 179.9° |
| H2 | C9 | C10 | H3 | 0.2° | 0.0° |
| H3 | C10 | C11 | H4 | 0.1° | 0.2° |
| H4 | C11 | C12 | H5 | 0.1° | 0.2° |
| H5 | C12 | C13 | H6 | 0.1° | 0.2° |
| H7 | C14 | C15 | H8 | 0.4° | 0.0° |
| H10 | C2 | C3 | H11 | 0.7° | 0.6° |
