3PU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C8 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | O24 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| O24 | C11 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.43Å | |
| N20 | C15 | sing | 1.35Å | 1.38Å | |
| N20 | C7 | sing | 1.47Å | 1.45Å | |
| O21 | C13 | doub | 1.21Å | 1.22Å | |
| C15 | O23 | doub | 1.22Å | 1.22Å | |
| C7 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | N18 | sing | 1.35Å | 1.36Å | |
| C13 | C16 | sing | 1.52Å | 1.50Å | |
| N18 | C14 | sing | 1.34Å | 1.37Å | |
| C16 | N19 | sing | 1.47Å | 1.44Å | |
| C16 | C12 | sing | 1.51Å | 1.49Å | |
| C14 | N19 | sing | 1.35Å | 1.36Å | |
| C14 | O22 | doub | 1.22Å | 1.22Å | |
| N17 | C12 | doub | 1.29Å | 1.32Å | Aromatic |
| N17 | C3 | sing | 1.32Å | 1.37Å | Aromatic |
| C12 | S25 | sing | 1.71Å | 1.72Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| S25 | C4 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N18 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C8 | C1 | 113.7° | 119.8° |
| CL2 | C8 | C5 | 123.8° | 119.8° |
| C2 | C1 | C8 | 123.0° | 120.7° |
| C1 | C2 | C9 | 113.6° | 119.9° |
| C2 | C1 | H4 | 118.5° | 119.7° |
| C1 | C2 | H8 | 123.2° | 120.1° |
| C1 | C8 | C5 | 122.5° | 120.4° |
| C8 | C1 | H4 | 118.5° | 119.6° |
| C2 | C9 | C10 | 126.2° | 119.1° |
| C2 | C9 | O24 | 121.9° | 133.2° |
| C9 | C2 | H8 | 123.2° | 120.0° |
| C8 | C5 | C10 | 116.1° | 119.7° |
| C8 | C5 | H5 | 122.0° | 120.2° |
| C10 | C9 | O24 | 111.9° | 107.6° |
| C9 | C10 | C5 | 118.6° | 120.1° |
| C9 | C10 | C6 | 104.0° | 105.7° |
| C9 | O24 | C11 | 107.1° | 110.9° |
| C5 | C10 | C6 | 137.5° | 134.2° |
| C10 | C5 | H5 | 121.9° | 120.2° |
| C10 | C6 | C11 | 107.7° | 106.1° |
| C10 | C6 | H3 | 126.2° | 127.0° |
| O24 | C11 | C6 | 109.4° | 109.7° |
| O24 | C11 | C15 | 117.7° | 125.1° |
| C6 | C11 | C15 | 133.0° | 125.1° |
| C11 | C6 | H3 | 126.2° | 127.0° |
| C11 | C15 | N20 | 114.6° | 120.0° |
| C11 | C15 | O23 | 122.5° | 120.0° |
| C15 | N20 | C7 | 119.7° | 120.0° |
| N20 | C15 | O23 | 122.9° | 120.0° |
| C15 | N20 | H11 | 120.1° | 120.0° |
| N20 | C7 | C16 | 111.4° | 109.5° |
| N20 | C7 | H1 | 109.0° | 109.5° |
| N20 | C7 | H2 | 109.0° | 109.5° |
| C7 | N20 | H11 | 120.2° | 120.0° |
| O21 | C13 | N18 | 127.1° | 127.1° |
| O21 | C13 | C16 | 125.3° | 127.2° |
| C7 | C16 | C13 | 107.4° | 110.6° |
| C7 | C16 | N19 | 112.5° | 110.6° |
| C7 | C16 | C12 | 114.6° | 110.5° |
| C16 | C7 | H1 | 109.0° | 109.5° |
| C16 | C7 | H2 | 109.0° | 109.5° |
| N18 | C13 | C16 | 107.6° | 105.7° |
| C13 | N18 | C14 | 111.6° | 111.6° |
| C13 | N18 | H9 | 124.2° | 124.2° |
| C13 | C16 | N19 | 101.0° | 103.6° |
| C13 | C16 | C12 | 109.1° | 110.6° |
| N18 | C14 | N19 | 107.1° | 112.5° |
| N18 | C14 | O22 | 125.3° | 123.8° |
| C14 | N18 | H9 | 124.1° | 124.2° |
| N19 | C16 | C12 | 111.2° | 110.8° |
| C16 | N19 | C14 | 112.3° | 106.6° |
| C16 | N19 | H10 | 123.8° | 126.7° |
| C16 | C12 | N17 | 124.5° | 125.0° |
| C16 | C12 | S25 | 120.2° | 124.9° |
| N19 | C14 | O22 | 127.7° | 123.7° |
| C14 | N19 | H10 | 123.9° | 126.7° |
| C12 | N17 | C3 | 109.9° | 117.2° |
| N17 | C12 | S25 | 115.3° | 110.2° |
| N17 | C3 | C4 | 115.9° | 114.5° |
| N17 | C3 | H7 | 122.1° | 122.7° |
| C12 | S25 | C4 | 89.5° | 90.3° |
| C3 | C4 | S25 | 109.4° | 108.0° |
| C3 | C4 | H6 | 125.3° | 126.0° |
| C4 | C3 | H7 | 122.1° | 122.8° |
| S25 | C4 | H6 | 125.3° | 126.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C8 | C1 | C2 | 179.8° | 180.0° |
| CL2 | C8 | C1 | C5 | 179.9° | 180.0° |
| CL2 | C8 | C5 | C10 | 179.8° | 180.0° |
| CL2 | C8 | C1 | H4 | 0.2° | 0.0° |
| CL2 | C8 | C5 | H5 | 0.2° | 0.0° |
| C2 | C1 | C8 | H4 | 180.0° | 180.0° |
| C1 | C2 | C9 | H8 | 180.0° | 180.0° |
| C2 | C1 | C8 | C5 | 0.1° | 0.0° |
| C1 | C2 | C9 | C10 | 0.3° | 0.0° |
| C1 | C2 | C9 | O24 | 179.9° | 179.8° |
| C8 | C1 | C2 | C9 | 0.2° | 0.0° |
| C1 | C8 | C5 | C10 | 0.1° | 0.0° |
| C1 | C8 | C5 | H5 | 179.9° | 180.0° |
| C8 | C1 | C2 | H8 | 179.8° | 180.0° |
| C2 | C9 | C10 | O24 | 179.7° | 179.8° |
| C2 | C9 | C10 | C5 | 0.3° | 0.0° |
| C2 | C9 | C10 | C6 | 179.8° | 180.0° |
| C2 | C9 | O24 | C11 | 179.9° | 179.8° |
| C9 | C2 | C1 | H4 | 179.8° | 180.0° |
| C8 | C5 | C10 | C9 | 0.1° | 0.0° |
| C8 | C5 | C10 | H5 | 180.0° | 180.0° |
| C8 | C5 | C10 | C6 | 179.9° | 180.0° |
| C5 | C8 | C1 | H4 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 180.0° | 180.0° |
| C10 | C9 | O24 | C11 | 0.2° | 0.0° |
| C9 | C10 | C6 | C11 | 0.1° | 0.3° |
| C9 | C10 | C6 | H3 | 179.9° | 180.0° |
| C9 | C10 | C5 | H5 | 179.8° | 180.0° |
| C10 | C9 | C2 | H8 | 179.7° | 180.0° |
| O24 | C9 | C10 | C5 | 179.9° | 179.8° |
| O24 | C9 | C10 | C6 | 0.1° | 0.2° |
| C9 | O24 | C11 | C6 | 0.3° | 0.2° |
| C9 | O24 | C11 | C15 | 179.8° | 179.9° |
| O24 | C9 | C2 | H8 | 0.1° | 0.3° |
| C5 | C10 | C6 | C11 | 179.9° | 179.7° |
| C5 | C10 | C6 | H3 | 0.1° | 0.0° |
| C10 | C6 | C11 | O24 | 0.2° | 0.3° |
| C10 | C6 | C11 | H3 | 180.0° | 179.7° |
| C10 | C6 | C11 | C15 | 179.9° | 179.8° |
| C6 | C10 | C5 | H5 | 0.1° | 0.0° |
| O24 | C11 | C6 | C15 | 179.9° | 179.9° |
| O24 | C11 | C15 | N20 | 2.9° | 0.1° |
| O24 | C11 | C15 | O23 | 178.0° | 180.0° |
| O24 | C11 | C6 | H3 | 179.8° | 180.0° |
| C6 | C11 | C15 | N20 | 177.2° | 180.0° |
| C6 | C11 | C15 | O23 | 1.9° | 0.1° |
| C11 | C15 | N20 | O23 | 179.1° | 180.0° |
| C11 | C15 | N20 | C7 | 177.0° | 180.0° |
| C15 | C11 | C6 | H3 | 0.1° | 0.1° |
| C11 | C15 | N20 | H11 | 3.0° | 0.0° |
| C15 | N20 | C7 | H11 | 180.0° | 180.0° |
| C15 | N20 | C7 | C16 | 98.6° | 180.0° |
| C15 | N20 | C7 | H1 | 141.1° | 60.0° |
| C15 | N20 | C7 | H2 | 21.6° | 60.0° |
| C7 | N20 | C15 | O23 | 3.9° | 0.0° |
| N20 | C7 | C16 | H1 | 120.3° | 120.0° |
| N20 | C7 | C16 | H2 | 120.3° | 120.0° |
| N20 | C7 | C16 | C13 | 58.5° | 64.3° |
| N20 | C7 | C16 | N19 | 51.8° | 49.8° |
| N20 | C7 | C16 | C12 | 179.8° | 172.9° |
| N20 | C7 | H1 | H2 | 119.1° | 120.0° |
| O21 | C13 | C16 | C7 | 68.5° | 61.2° |
| O21 | C13 | N18 | C16 | 180.0° | 179.8° |
| O21 | C13 | N18 | C14 | 174.4° | 179.8° |
| O21 | C13 | C16 | N19 | 173.5° | 179.8° |
| O21 | C13 | C16 | C12 | 56.3° | 61.5° |
| O21 | C13 | N18 | H9 | 5.7° | 0.3° |
| O23 | C15 | N20 | H11 | 176.1° | 180.0° |
| C7 | C16 | C13 | N18 | 111.5° | 118.5° |
| C7 | C16 | C13 | N19 | 118.0° | 118.5° |
| C7 | C16 | C13 | C12 | 124.8° | 122.8° |
| C7 | C16 | N19 | C12 | 130.2° | 122.9° |
| C7 | C16 | N19 | C14 | 108.7° | 118.5° |
| C7 | C16 | C12 | N17 | 42.6° | 60.2° |
| C7 | C16 | C12 | S25 | 137.8° | 120.0° |
| C16 | C7 | H1 | H2 | 119.1° | 120.0° |
| C7 | C16 | N19 | H10 | 71.3° | 61.5° |
| C16 | C7 | N20 | H11 | 81.4° | 0.0° |
| C13 | N18 | C14 | H9 | 180.0° | 179.9° |
| N18 | C13 | C16 | N19 | 6.5° | 0.0° |
| N18 | C13 | C16 | C12 | 123.7° | 118.7° |
| C13 | N18 | C14 | N19 | 2.1° | 0.0° |
| C13 | N18 | C14 | O22 | 177.9° | 180.0° |
| C16 | C13 | N18 | C14 | 5.6° | 0.0° |
| C13 | C16 | N19 | C12 | 115.6° | 118.6° |
| C13 | C16 | N19 | C14 | 5.5° | 0.0° |
| C13 | C16 | C12 | N17 | 77.8° | 62.5° |
| C13 | C16 | C12 | S25 | 101.8° | 117.2° |
| C13 | C16 | C7 | H1 | 61.8° | 175.7° |
| C13 | C16 | C7 | H2 | 178.8° | 55.7° |
| C16 | C13 | N18 | H9 | 174.3° | 180.0° |
| C13 | C16 | N19 | H10 | 174.5° | 179.9° |
| N18 | C14 | N19 | C16 | 2.5° | 0.0° |
| N18 | C14 | N19 | O22 | 179.9° | 179.9° |
| N18 | C14 | N19 | H10 | 177.5° | 179.9° |
| C16 | N19 | C14 | H10 | 180.0° | 180.0° |
| C16 | N19 | C14 | O22 | 177.4° | 180.0° |
| N19 | C16 | C12 | N17 | 171.6° | 176.8° |
| N19 | C16 | C12 | S25 | 8.8° | 3.0° |
| N19 | C16 | C7 | H1 | 172.0° | 70.1° |
| N19 | C16 | C7 | H2 | 68.5° | 169.9° |
| C12 | C16 | N19 | C14 | 121.1° | 118.6° |
| C16 | C12 | N17 | S25 | 179.6° | 179.8° |
| C16 | C12 | N17 | C3 | 179.8° | 180.0° |
| C16 | C12 | S25 | C4 | 179.9° | 179.9° |
| C12 | C16 | C7 | H1 | 59.6° | 52.9° |
| C12 | C16 | C7 | H2 | 59.9° | 67.1° |
| C12 | C16 | N19 | H10 | 58.9° | 61.5° |
| N19 | C14 | N18 | H9 | 177.8° | 180.0° |
| O22 | C14 | N18 | H9 | 2.1° | 0.1° |
| O22 | C14 | N19 | H10 | 2.6° | 0.0° |
| C12 | N17 | C3 | C4 | 0.1° | 0.1° |
| N17 | C12 | S25 | C4 | 0.2° | 0.3° |
| C12 | N17 | C3 | H7 | 179.9° | 180.0° |
| C3 | N17 | C12 | S25 | 0.2° | 0.2° |
| N17 | C3 | C4 | H7 | 180.0° | 179.9° |
| N17 | C3 | C4 | S25 | 0.1° | 0.3° |
| N17 | C3 | C4 | H6 | 179.9° | 180.0° |
| C12 | S25 | C4 | C3 | 0.2° | 0.3° |
| C12 | S25 | C4 | H6 | 179.8° | 180.0° |
| C3 | C4 | S25 | H6 | 180.0° | 179.7° |
| S25 | C4 | C3 | H7 | 179.9° | 179.8° |
| H1 | C7 | N20 | H11 | 38.9° | 120.0° |
| H2 | C7 | N20 | H11 | 158.4° | 120.0° |
| H4 | C1 | C2 | H8 | 0.2° | 0.0° |
| H6 | C4 | C3 | H7 | 0.1° | 0.1° |
