T4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.29Å | |
| C14 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| O | C2 | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | S | sing | 1.81Å | 1.81Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N1 | trip | 1.14Å | 1.16Å | |
| C9 | S1 | sing | 1.76Å | 1.70Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C2 | N | sing | 1.35Å | 1.33Å | |
| C2 | C3 | sing | 1.47Å | 1.50Å | |
| S1 | C8 | sing | 1.76Å | 1.69Å | |
| C3 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| S | H14 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 119.8° | 120.3° |
| C12 | C13 | C14 | 120.4° | 119.9° |
| C13 | C12 | H12 | 120.1° | 119.8° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.5° |
| C12 | C11 | H11 | 120.0° | 119.8° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C13 | C14 | C9 | 120.0° | 119.6° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 120.0° | 119.8° |
| C15 | C14 | C9 | 120.3° | 120.2° |
| C14 | C15 | N1 | 179.6° | 179.9° |
| C14 | C9 | C10 | 119.9° | 119.7° |
| C14 | C9 | S1 | 120.3° | 120.2° |
| O | C2 | N | 121.9° | 120.0° |
| O | C2 | C3 | 118.6° | 120.0° |
| C1 | C | S | 110.0° | 109.4° |
| C | C1 | N | 110.6° | 109.5° |
| C | C1 | H1 | 109.2° | 109.5° |
| C | C1 | H2 | 109.2° | 109.4° |
| C1 | C | H8 | 109.3° | 109.5° |
| C1 | C | H9 | 109.3° | 109.4° |
| S | C | H8 | 109.4° | 109.5° |
| S | C | H9 | 109.3° | 109.5° |
| C | S | H14 | 102.0° | 103.0° |
| C10 | C9 | S1 | 119.8° | 120.2° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C9 | S1 | C8 | 108.5° | 103.0° |
| C1 | N | C2 | 119.9° | 120.0° |
| N | C1 | H1 | 109.2° | 109.5° |
| N | C1 | H2 | 109.2° | 109.5° |
| C1 | N | H7 | 120.0° | 120.0° |
| N | C2 | C3 | 119.5° | 120.0° |
| C2 | N | H7 | 120.1° | 120.0° |
| C2 | C3 | C8 | 119.2° | 120.2° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| S1 | C8 | C3 | 120.1° | 120.2° |
| S1 | C8 | C7 | 119.8° | 120.2° |
| C8 | C3 | C4 | 120.2° | 119.6° |
| C3 | C8 | C7 | 120.1° | 119.6° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C3 | C4 | H3 | 120.0° | 120.1° |
| C8 | C7 | C6 | 120.1° | 120.1° |
| C8 | C7 | H6 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.3° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.3° | 119.8° |
| C7 | C6 | C5 | 120.1° | 120.4° |
| C7 | C6 | H5 | 119.9° | 119.8° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.3° | 119.8° |
| C5 | C6 | H5 | 119.9° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C12 | C13 | C14 | C15 | 178.8° | 180.0° |
| C12 | C13 | C14 | C9 | 0.6° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C12 | C11 | C10 | H10 | 179.7° | 179.8° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | C9 | 178.2° | 180.0° |
| C13 | C14 | C9 | C10 | 0.9° | 0.0° |
| C13 | C14 | C15 | N1 | 54.5° | 105.1° |
| C13 | C14 | C9 | S1 | 179.8° | 179.7° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C9 | C14 | 0.7° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | S1 | 179.6° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C15 | C14 | C9 | C10 | 179.1° | 180.0° |
| C15 | C14 | C9 | S1 | 2.0° | 0.3° |
| C15 | C14 | C13 | H13 | 1.3° | 0.0° |
| C14 | C9 | C10 | S1 | 178.9° | 179.8° |
| C9 | C14 | C15 | N1 | 127.3° | 74.9° |
| C14 | C9 | S1 | C8 | 175.2° | 76.7° |
| C14 | C9 | C10 | H10 | 179.3° | 179.7° |
| C9 | C14 | C13 | H13 | 179.4° | 179.9° |
| O | C2 | N | C1 | 4.8° | 0.0° |
| O | C2 | N | C3 | 179.6° | 180.0° |
| O | C2 | C3 | C8 | 77.2° | 0.0° |
| O | C2 | C3 | C4 | 102.5° | 179.8° |
| O | C2 | N | H7 | 175.2° | 180.0° |
| C1 | C | S | H8 | 120.1° | 120.0° |
| C1 | C | S | H9 | 120.1° | 119.9° |
| C | C1 | N | H1 | 120.2° | 120.1° |
| C | C1 | N | H2 | 120.2° | 119.9° |
| C | C1 | N | C2 | 75.3° | 180.0° |
| C | C1 | H1 | H2 | 119.5° | 120.0° |
| C | C1 | N | H7 | 104.7° | 0.1° |
| C1 | C | H8 | H9 | 119.8° | 119.9° |
| C1 | C | S | H14 | 180.0° | 180.0° |
| S | C | C1 | N | 74.1° | 180.0° |
| S | C | C1 | H1 | 165.8° | 60.0° |
| S | C | C1 | H2 | 46.1° | 60.1° |
| S | C | H8 | H9 | 119.7° | 120.1° |
| C10 | C9 | S1 | C8 | 5.9° | 103.5° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C9 | S1 | C8 | C3 | 90.6° | 174.0° |
| C9 | S1 | C8 | C7 | 89.3° | 5.7° |
| S1 | C9 | C10 | H10 | 0.3° | 0.0° |
| C1 | N | C2 | H7 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 175.6° | 180.0° |
| N | C1 | H1 | H2 | 119.5° | 120.0° |
| N | C1 | C | H8 | 165.8° | 59.9° |
| N | C1 | C | H9 | 46.0° | 60.1° |
| N | C2 | C3 | C8 | 102.4° | 180.0° |
| N | C2 | C3 | C4 | 78.0° | 0.2° |
| C2 | N | C1 | H1 | 44.9° | 60.0° |
| C2 | N | C1 | H2 | 164.6° | 60.0° |
| C2 | C3 | C8 | S1 | 0.1° | 0.0° |
| C2 | C3 | C8 | C4 | 179.6° | 179.8° |
| C2 | C3 | C8 | C7 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 0.2° | 0.1° |
| C3 | C2 | N | H7 | 4.4° | 0.0° |
| S1 | C8 | C3 | C7 | 179.9° | 179.7° |
| S1 | C8 | C3 | C4 | 179.8° | 179.8° |
| S1 | C8 | C7 | C6 | 179.8° | 179.7° |
| S1 | C8 | C7 | H6 | 0.1° | 0.0° |
| C8 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C8 | C7 | C6 | 0.3° | 0.6° |
| C8 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C8 | C7 | H6 | 179.8° | 179.7° |
| C4 | C3 | C8 | C7 | 0.1° | 0.6° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.7° | 0.3° |
| C8 | C7 | C6 | H5 | 179.3° | 179.7° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.3° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 179.3° | 180.0° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 179.4° | 179.9° |
| H1 | C1 | N | H7 | 135.1° | 120.0° |
| H1 | C1 | C | H8 | 45.7° | 180.0° |
| H1 | C1 | C | H9 | 74.2° | 60.0° |
| H2 | C1 | N | H7 | 15.4° | 120.0° |
| H2 | C1 | C | H8 | 74.0° | 60.0° |
| H2 | C1 | C | H9 | 166.1° | NaN° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| H4 | C5 | C6 | H5 | 0.7° | 0.0° |
| H5 | C6 | C7 | H6 | 0.7° | 0.0° |
| H8 | C | S | H14 | 59.9° | 60.0° |
| H9 | C | S | H14 | 59.9° | 60.1° |
| H10 | C10 | C11 | H11 | 0.3° | 0.3° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
