3PW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C9 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C10 | O26 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| O26 | C12 | sing | 1.35Å | 1.36Å | Aromatic |
| C12 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.47Å | 1.43Å | |
| O23 | C14 | doub | 1.21Å | 1.22Å | |
| N21 | C16 | sing | 1.35Å | 1.38Å | |
| N21 | C8 | sing | 1.47Å | 1.45Å | |
| C16 | O25 | doub | 1.22Å | 1.22Å | |
| C8 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | N19 | sing | 1.35Å | 1.37Å | |
| C14 | C17 | sing | 1.52Å | 1.50Å | |
| N19 | C15 | sing | 1.34Å | 1.36Å | |
| C17 | C13 | sing | 1.51Å | 1.49Å | |
| C17 | N20 | sing | 1.47Å | 1.45Å | |
| C15 | N20 | sing | 1.35Å | 1.37Å | |
| C15 | O24 | doub | 1.22Å | 1.22Å | |
| N18 | C13 | doub | 1.30Å | 1.32Å | Aromatic |
| N18 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | N22 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| N22 | C1 | sing | 1.46Å | 1.45Å | |
| N22 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| N21 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C9 | C2 | 114.5° | 119.8° |
| CL2 | C9 | C6 | 122.9° | 119.8° |
| C3 | C2 | C9 | 122.7° | 120.7° |
| C2 | C3 | C10 | 113.8° | 119.9° |
| C3 | C2 | H10 | 118.6° | 119.6° |
| C2 | C3 | H11 | 123.2° | 120.1° |
| C2 | C9 | C6 | 122.6° | 120.4° |
| C9 | C2 | H10 | 118.7° | 119.7° |
| C3 | C10 | C11 | 126.3° | 119.2° |
| C3 | C10 | O26 | 122.0° | 133.2° |
| C10 | C3 | H11 | 123.1° | 120.1° |
| C9 | C6 | C11 | 116.1° | 119.7° |
| C9 | C6 | H3 | 122.0° | 120.2° |
| C11 | C10 | O26 | 111.7° | 107.6° |
| C10 | C11 | C6 | 118.6° | 120.0° |
| C10 | C11 | C7 | 104.2° | 105.7° |
| C10 | O26 | C12 | 107.1° | 110.9° |
| C6 | C11 | C7 | 137.2° | 134.2° |
| C11 | C6 | H3 | 122.0° | 120.1° |
| C11 | C7 | C12 | 107.4° | 106.1° |
| C11 | C7 | H4 | 126.3° | 126.9° |
| O26 | C12 | C7 | 109.6° | 109.7° |
| O26 | C12 | C16 | 116.7° | 125.1° |
| C7 | C12 | C16 | 133.7° | 125.2° |
| C12 | C7 | H4 | 126.3° | 126.9° |
| C12 | C16 | N21 | 113.2° | 120.0° |
| C12 | C16 | O25 | 122.7° | 120.0° |
| O23 | C14 | N19 | 127.9° | 127.1° |
| O23 | C14 | C17 | 125.0° | 127.2° |
| C16 | N21 | C8 | 119.7° | 120.0° |
| N21 | C16 | O25 | 124.1° | 120.1° |
| C16 | N21 | H14 | 120.1° | 120.0° |
| N21 | C8 | C17 | 112.3° | 109.5° |
| N21 | C8 | H5 | 108.8° | 109.5° |
| N21 | C8 | H6 | 108.8° | 109.4° |
| C8 | N21 | H14 | 120.1° | 120.0° |
| C8 | C17 | C14 | 106.4° | 110.3° |
| C8 | C17 | C13 | 113.8° | 110.5° |
| C8 | C17 | N20 | 112.5° | 110.6° |
| C17 | C8 | H5 | 108.7° | 109.5° |
| C17 | C8 | H6 | 108.8° | 109.5° |
| N19 | C14 | C17 | 107.1° | 105.7° |
| C14 | N19 | C15 | 112.7° | 111.6° |
| C14 | N19 | H12 | 123.6° | 124.2° |
| C14 | C17 | C13 | 109.8° | 111.1° |
| C14 | C17 | N20 | 100.7° | 103.6° |
| N19 | C15 | N20 | 106.3° | 112.5° |
| N19 | C15 | O24 | 125.2° | 123.8° |
| C15 | N19 | H12 | 123.6° | 124.2° |
| C13 | C17 | N20 | 112.6° | 110.6° |
| C17 | C13 | N18 | 124.7° | 125.7° |
| C17 | C13 | N22 | 125.4° | 125.6° |
| C17 | N20 | C15 | 112.2° | 106.6° |
| C17 | N20 | H13 | 123.9° | 126.7° |
| N20 | C15 | O24 | 128.5° | 123.8° |
| C15 | N20 | H13 | 123.9° | 126.7° |
| C13 | N18 | C4 | 106.3° | 109.3° |
| N18 | C13 | N22 | 109.8° | 108.7° |
| N18 | C4 | C5 | 110.4° | 108.0° |
| N18 | C4 | H1 | 124.8° | 126.0° |
| C13 | N22 | C1 | 129.5° | 126.4° |
| C13 | N22 | C5 | 108.7° | 107.2° |
| C4 | C5 | N22 | 104.8° | 106.8° |
| C5 | C4 | H1 | 124.8° | 126.0° |
| C4 | C5 | H2 | 127.6° | 126.6° |
| C1 | N22 | C5 | 121.8° | 126.4° |
| N22 | C1 | H7 | 109.5° | 109.5° |
| N22 | C1 | H8 | 109.5° | 109.4° |
| N22 | C1 | H9 | 109.5° | 109.4° |
| N22 | C5 | H2 | 127.6° | 126.6° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C9 | C2 | C3 | 180.0° | 179.5° |
| CL2 | C9 | C2 | C6 | 179.8° | 179.9° |
| CL2 | C9 | C6 | C11 | 180.0° | 180.0° |
| CL2 | C9 | C6 | H3 | 0.0° | 0.3° |
| CL2 | C9 | C2 | H10 | 0.1° | 0.3° |
| C3 | C2 | C9 | H10 | 180.0° | 179.2° |
| C2 | C3 | C10 | H11 | 180.0° | 179.3° |
| C3 | C2 | C9 | C6 | 0.2° | 0.6° |
| C2 | C3 | C10 | C11 | 0.2° | 0.5° |
| C2 | C3 | C10 | O26 | 179.8° | 179.5° |
| C9 | C2 | C3 | C10 | 0.0° | 0.8° |
| C2 | C9 | C6 | C11 | 0.2° | 0.1° |
| C2 | C9 | C6 | H3 | 179.8° | 179.7° |
| C9 | C2 | C3 | H11 | 180.0° | 180.0° |
| C3 | C10 | C11 | O26 | 179.7° | 180.0° |
| C3 | C10 | C11 | C6 | 0.2° | 0.0° |
| C3 | C10 | C11 | C7 | 179.7° | 179.9° |
| C3 | C10 | O26 | C12 | 179.6° | 179.9° |
| C10 | C3 | C2 | H10 | 180.0° | 180.0° |
| C9 | C6 | C11 | C10 | 0.0° | 0.2° |
| C9 | C6 | C11 | H3 | 180.0° | 179.7° |
| C9 | C6 | C11 | C7 | 179.9° | 179.7° |
| C6 | C9 | C2 | H10 | 179.8° | 179.8° |
| C10 | C11 | C6 | C7 | 179.9° | 180.0° |
| C11 | C10 | O26 | C12 | 0.0° | 0.0° |
| C10 | C11 | C7 | C12 | 0.1° | 0.0° |
| C10 | C11 | C6 | H3 | 180.0° | 180.0° |
| C10 | C11 | C7 | H4 | 179.8° | 180.0° |
| C11 | C10 | C3 | H11 | 179.8° | 179.7° |
| O26 | C10 | C11 | C6 | 179.8° | 180.0° |
| O26 | C10 | C11 | C7 | 0.1° | 0.0° |
| C10 | O26 | C12 | C7 | 0.1° | 0.0° |
| C10 | O26 | C12 | C16 | 179.5° | 179.9° |
| O26 | C10 | C3 | H11 | 0.2° | 0.2° |
| C6 | C11 | C7 | C12 | 179.7° | 180.0° |
| C6 | C11 | C7 | H4 | 0.3° | 0.1° |
| C11 | C7 | C12 | O26 | 0.2° | 0.0° |
| C11 | C7 | C12 | H4 | 180.0° | 180.0° |
| C11 | C7 | C12 | C16 | 179.4° | 179.9° |
| C7 | C11 | C6 | H3 | 0.1° | 0.0° |
| O26 | C12 | C7 | C16 | 179.2° | 179.9° |
| O26 | C12 | C16 | N21 | 2.7° | 0.1° |
| O26 | C12 | C16 | O25 | 178.8° | 180.0° |
| O26 | C12 | C7 | H4 | 179.8° | 180.0° |
| C7 | C12 | C16 | N21 | 176.5° | 180.0° |
| C7 | C12 | C16 | O25 | 2.0° | 0.1° |
| C12 | C16 | N21 | O25 | 178.4° | 179.9° |
| C12 | C16 | N21 | C8 | 175.8° | 180.0° |
| C16 | C12 | C7 | H4 | 0.6° | 0.0° |
| C12 | C16 | N21 | H14 | 4.2° | 0.0° |
| O23 | C14 | C17 | C8 | 69.7° | 61.4° |
| O23 | C14 | N19 | C17 | 178.9° | 179.8° |
| O23 | C14 | N19 | C15 | 176.1° | 179.9° |
| O23 | C14 | C17 | C13 | 53.8° | 61.4° |
| O23 | C14 | C17 | N20 | 172.8° | 179.8° |
| O23 | C14 | N19 | H12 | 3.9° | 0.2° |
| C16 | N21 | C8 | H14 | 180.0° | 180.0° |
| C16 | N21 | C8 | C17 | 99.1° | 180.0° |
| C16 | N21 | C8 | H5 | 140.5° | 59.9° |
| C16 | N21 | C8 | H6 | 21.4° | 60.0° |
| C8 | N21 | C16 | O25 | 5.8° | 0.1° |
| N21 | C8 | C17 | H5 | 120.4° | 120.0° |
| N21 | C8 | C17 | H6 | 120.5° | 120.0° |
| N21 | C8 | C17 | C14 | 55.7° | 61.8° |
| N21 | C8 | C17 | C13 | 176.7° | 175.0° |
| N21 | C8 | C17 | N20 | 53.7° | 52.2° |
| N21 | C8 | H5 | H6 | 118.7° | 120.0° |
| O25 | C16 | N21 | H14 | 174.2° | 180.0° |
| C8 | C17 | C14 | N19 | 109.2° | 118.7° |
| C8 | C17 | C14 | C13 | 123.5° | 122.9° |
| C8 | C17 | C14 | N20 | 117.5° | 118.4° |
| C8 | C17 | C13 | N20 | 129.6° | 122.8° |
| C8 | C17 | N20 | C15 | 103.5° | 118.6° |
| C8 | C17 | C13 | N18 | 0.8° | 0.0° |
| C8 | C17 | C13 | N22 | 178.4° | 180.0° |
| C17 | C8 | H5 | H6 | 118.7° | 120.0° |
| C8 | C17 | N20 | H13 | 76.5° | 61.4° |
| C17 | C8 | N21 | H14 | 80.9° | 0.0° |
| C14 | N19 | C15 | H12 | 180.0° | 179.9° |
| N19 | C14 | C17 | C13 | 127.3° | 118.4° |
| N19 | C14 | C17 | N20 | 8.3° | 0.4° |
| C14 | N19 | C15 | N20 | 0.9° | 0.0° |
| C14 | N19 | C15 | O24 | 179.3° | 179.8° |
| C17 | C14 | N19 | C15 | 5.0° | 0.2° |
| C14 | C17 | C13 | N20 | 111.4° | 114.5° |
| C14 | C17 | N20 | C15 | 9.4° | 0.4° |
| C14 | C17 | C13 | N18 | 119.9° | 122.7° |
| C14 | C17 | C13 | N22 | 59.3° | 57.3° |
| C14 | C17 | C8 | H5 | 64.8° | 178.2° |
| C14 | C17 | C8 | H6 | 176.1° | 58.2° |
| C17 | C14 | N19 | H12 | 175.0° | 179.7° |
| C14 | C17 | N20 | H13 | 170.6° | 179.6° |
| N19 | C15 | N20 | C17 | 6.9° | 0.3° |
| N19 | C15 | N20 | O24 | 179.8° | 179.7° |
| N19 | C15 | N20 | H13 | 173.1° | 179.7° |
| C13 | C17 | N20 | C15 | 126.3° | 118.7° |
| C17 | C13 | N18 | N22 | 179.3° | 180.0° |
| C17 | C13 | N18 | C4 | 179.6° | 179.8° |
| C17 | C13 | N22 | C1 | 0.0° | 0.1° |
| C17 | C13 | N22 | C5 | 179.5° | 179.6° |
| C13 | C17 | C8 | H5 | 56.2° | 55.0° |
| C13 | C17 | C8 | H6 | 62.9° | 65.0° |
| C13 | C17 | N20 | H13 | 53.7° | 61.3° |
| C17 | N20 | C15 | H13 | 180.0° | 180.0° |
| C17 | N20 | C15 | O24 | 173.3° | 180.0° |
| N20 | C17 | C13 | N18 | 128.8° | 122.8° |
| N20 | C17 | C13 | N22 | 52.1° | 57.2° |
| N20 | C17 | C8 | H5 | 174.2° | 67.8° |
| N20 | C17 | C8 | H6 | 66.7° | 172.2° |
| N20 | C15 | N19 | H12 | 179.1° | 179.9° |
| O24 | C15 | N19 | H12 | 0.7° | 0.4° |
| O24 | C15 | N20 | H13 | 6.7° | 0.0° |
| C13 | N18 | C4 | C5 | 0.3° | 0.0° |
| N18 | C13 | N22 | C1 | 179.3° | 179.9° |
| N18 | C13 | N22 | C5 | 0.3° | 0.4° |
| C13 | N18 | C4 | H1 | 179.7° | 179.7° |
| C4 | N18 | C13 | N22 | 0.3° | 0.2° |
| N18 | C4 | C5 | H1 | 180.0° | 179.7° |
| N18 | C4 | C5 | N22 | 0.1° | 0.2° |
| N18 | C4 | C5 | H2 | 179.9° | 179.8° |
| C13 | N22 | C5 | C4 | 0.1° | 0.4° |
| C13 | N22 | C1 | C5 | 179.5° | 179.7° |
| C13 | N22 | C5 | H2 | 179.9° | 179.6° |
| C13 | N22 | C1 | H7 | 180.0° | 89.9° |
| C13 | N22 | C1 | H8 | 60.0° | 150.0° |
| C13 | N22 | C1 | H9 | 60.0° | 30.1° |
| C4 | C5 | N22 | C1 | 179.5° | 179.9° |
| C4 | C5 | N22 | H2 | 180.0° | 180.0° |
| C1 | N22 | C5 | H2 | 0.5° | 0.1° |
| N22 | C1 | H7 | H8 | 120.0° | 120.0° |
| N22 | C1 | H7 | H9 | 120.0° | 120.0° |
| N22 | C1 | H8 | H9 | 120.0° | 119.9° |
| N22 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | N22 | C1 | H7 | 0.6° | 90.4° |
| C5 | N22 | C1 | H8 | 120.5° | 29.6° |
| C5 | N22 | C1 | H9 | 119.5° | 149.6° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H5 | C8 | N21 | H14 | 39.5° | 120.0° |
| H6 | C8 | N21 | H14 | 158.6° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | C3 | H11 | 0.0° | 0.8° |
