4UJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C | sing | 1.48Å | 1.47Å | |
| C | N | sing | 1.33Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| N | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.38Å | |
| C2 | S | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C3 | O | doub | 1.22Å | 1.23Å | |
| C9 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 119.8° | 120.2° |
| C13 | C12 | C11 | 120.3° | 120.2° |
| C12 | C13 | H9 | 120.1° | 119.9° |
| C13 | C12 | H10 | 119.8° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C13 | C14 | H8 | 119.9° | 119.9° |
| C14 | C13 | H9 | 120.1° | 119.9° |
| C12 | C11 | C10 | 120.5° | 119.9° |
| C11 | C12 | H10 | 119.9° | 119.9° |
| C12 | C11 | H11 | 119.7° | 120.1° |
| C14 | C15 | C10 | 120.5° | 119.9° |
| C14 | C15 | H7 | 119.8° | 120.0° |
| C15 | C14 | H8 | 119.8° | 120.0° |
| C11 | C10 | C15 | 118.6° | 119.7° |
| C11 | C10 | C | 120.8° | 120.1° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C15 | C10 | C | 120.6° | 120.1° |
| C10 | C15 | H7 | 119.7° | 120.1° |
| C10 | C | N | 119.8° | 122.3° |
| C10 | C | C1 | 125.9° | 122.3° |
| N | C | C1 | 114.3° | 115.4° |
| C | N | C2 | 110.0° | 117.0° |
| C | C1 | S | 111.7° | 108.2° |
| C | C1 | H3 | 124.1° | 125.9° |
| N | C2 | N1 | 121.2° | 125.3° |
| N | C2 | S | 115.6° | 109.4° |
| C1 | S | C2 | 88.4° | 90.0° |
| S | C1 | H3 | 124.2° | 125.9° |
| N1 | C2 | S | 123.2° | 125.3° |
| C2 | N1 | C3 | 123.7° | 120.0° |
| C2 | N1 | H4 | 118.2° | 120.0° |
| N1 | C3 | C4 | 115.9° | 120.0° |
| N1 | C3 | O | 122.9° | 120.0° |
| C3 | N1 | H4 | 118.2° | 120.0° |
| C4 | C3 | O | 121.2° | 120.0° |
| C3 | C4 | C9 | 119.5° | 120.2° |
| C3 | C4 | C5 | 122.4° | 120.2° |
| C4 | C9 | C8 | 120.6° | 119.9° |
| C9 | C4 | C5 | 118.1° | 119.7° |
| C4 | C9 | H6 | 119.7° | 120.1° |
| C9 | C8 | C7 | 120.3° | 120.2° |
| C9 | C8 | H5 | 119.9° | 119.9° |
| C8 | C9 | H6 | 119.7° | 120.1° |
| C4 | C5 | CL | 120.5° | 120.1° |
| C4 | C5 | C6 | 121.4° | 119.8° |
| C8 | C7 | C6 | 120.2° | 120.3° |
| C8 | C7 | H1 | 119.9° | 119.9° |
| C7 | C8 | H5 | 119.8° | 119.9° |
| CL | C5 | C6 | 118.2° | 120.1° |
| C5 | C6 | C7 | 119.5° | 120.1° |
| C5 | C6 | H2 | 120.3° | 119.9° |
| C6 | C7 | H1 | 119.9° | 119.8° |
| C7 | C6 | H2 | 120.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H9 | 180.0° | 179.8° |
| C13 | C12 | C11 | H10 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.5° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.1° | 0.0° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | C15 | 0.1° | 0.5° |
| C12 | C11 | C10 | C | 179.9° | 179.8° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.2° |
| C14 | C15 | C10 | H7 | 180.0° | 180.0° |
| C14 | C15 | C10 | C | 179.9° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.8° |
| C11 | C10 | C15 | C | 179.8° | 179.7° |
| C11 | C10 | C | N | 16.3° | 179.7° |
| C11 | C10 | C | C1 | 163.8° | 0.1° |
| C11 | C10 | C15 | H7 | 179.9° | 179.8° |
| C10 | C11 | C12 | H10 | 180.0° | 179.8° |
| C15 | C10 | C | N | 163.9° | 0.0° |
| C15 | C10 | C | C1 | 16.1° | 179.7° |
| C10 | C15 | C14 | H8 | 179.9° | 180.0° |
| C15 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C | N | C1 | 180.0° | 179.7° |
| C10 | C | N | C2 | 180.0° | 179.9° |
| C10 | C | C1 | S | 179.9° | 179.6° |
| C10 | C | C1 | H3 | 0.1° | 0.0° |
| C | C10 | C15 | H7 | 0.0° | 0.0° |
| C | C10 | C11 | H11 | 0.1° | 0.3° |
| N | C | C1 | S | 0.0° | 0.0° |
| C | N | C2 | N1 | 179.9° | 179.9° |
| C | N | C2 | S | 0.1° | 0.4° |
| N | C | C1 | H3 | 179.9° | 179.7° |
| C1 | C | N | C2 | 0.0° | 0.3° |
| C | C1 | S | H3 | 180.0° | 179.7° |
| C | C1 | S | C2 | 0.1° | 0.2° |
| N | C2 | S | C1 | 0.1° | 0.4° |
| N | C2 | N1 | S | 179.8° | 179.6° |
| N | C2 | N1 | C3 | 169.7° | 179.6° |
| N | C2 | N1 | H4 | 10.3° | 0.5° |
| C1 | S | C2 | N1 | 179.9° | 180.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.9° |
| C2 | N1 | C3 | C4 | 176.1° | 180.0° |
| C2 | N1 | C3 | O | 3.5° | 0.0° |
| S | C2 | N1 | C3 | 10.5° | 0.0° |
| C2 | S | C1 | H3 | 179.9° | 179.9° |
| S | C2 | N1 | H4 | 169.5° | 179.9° |
| N1 | C3 | C4 | O | 179.6° | 180.0° |
| N1 | C3 | C4 | C9 | 56.5° | 0.0° |
| N1 | C3 | C4 | C5 | 124.3° | 180.0° |
| C3 | C4 | C9 | C5 | 179.3° | 180.0° |
| C3 | C4 | C9 | C8 | 179.8° | 179.8° |
| C3 | C4 | C5 | CL | 0.5° | 0.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | C3 | N1 | H4 | 3.9° | 0.1° |
| C3 | C4 | C9 | H6 | 0.2° | 0.1° |
| O | C3 | C4 | C9 | 123.9° | 180.0° |
| O | C3 | C4 | C5 | 55.4° | 0.0° |
| O | C3 | N1 | H4 | 176.5° | 180.0° |
| C4 | C9 | C8 | H6 | 180.0° | 179.8° |
| C4 | C9 | C8 | C7 | 0.4° | 0.5° |
| C9 | C4 | C5 | CL | 179.7° | 180.0° |
| C9 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C9 | C8 | H5 | 179.6° | 180.0° |
| C8 | C9 | C4 | C5 | 0.5° | 0.2° |
| C9 | C8 | C7 | H5 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.3° | 0.5° |
| C9 | C8 | C7 | H1 | 179.7° | 179.7° |
| C4 | C5 | CL | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C9 | H6 | 179.5° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.3° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C8 | C7 | C6 | H2 | 179.7° | 179.8° |
| C7 | C8 | C9 | H6 | 179.6° | 179.7° |
| CL | C5 | C6 | C7 | 179.8° | 180.0° |
| CL | C5 | C6 | H2 | 0.2° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H1 | 179.7° | 179.9° |
| C6 | C7 | C8 | H5 | 179.7° | 180.0° |
| H1 | C7 | C6 | H2 | 0.3° | 0.0° |
| H1 | C7 | C8 | H5 | 0.3° | 0.2° |
| H5 | C8 | C9 | H6 | 0.4° | 0.2° |
| H7 | C15 | C14 | H8 | 0.1° | 0.0° |
| H8 | C14 | C13 | H9 | 0.0° | 0.2° |
| H9 | C13 | C12 | H10 | 0.0° | 0.2° |
| H10 | C12 | C11 | H11 | 0.0° | 0.2° |
