5RW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C5 | sing | 1.51Å | 1.54Å | |
| C12 | S20 | sing | 1.81Å | 1.83Å | |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | F19 | sing | 1.35Å | 1.35Å | |
| C6 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| O18 | C10 | doub | 1.22Å | 1.26Å | |
| S20 | C9 | sing | 1.76Å | 1.76Å | |
| N13 | C9 | sing | 1.36Å | 1.31Å | Aromatic |
| N13 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N15 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | C7 | sing | 1.40Å | 1.42Å | |
| C10 | N16 | sing | 1.35Å | 1.44Å | |
| C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| N16 | C11 | sing | 1.36Å | 1.39Å | |
| N15 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | N14 | sing | 1.35Å | 1.38Å | |
| C11 | N14 | doub | 1.31Å | 1.29Å | |
| C11 | N17 | sing | 1.37Å | 1.38Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C12 | S20 | 127.1° | 109.5° |
| C12 | C5 | C2 | 119.9° | 119.9° |
| C12 | C5 | C1 | 122.9° | 120.0° |
| C5 | C12 | H5 | 104.9° | 109.5° |
| C5 | C12 | H6 | 104.9° | 109.5° |
| C12 | S20 | C9 | 96.4° | 100.0° |
| S20 | C12 | H5 | 104.9° | 109.4° |
| S20 | C12 | H6 | 104.9° | 109.5° |
| C4 | C2 | C5 | 119.8° | 120.0° |
| C2 | C4 | C6 | 121.7° | 119.9° |
| C4 | C2 | H2 | 120.1° | 120.0° |
| C2 | C4 | H4 | 119.2° | 120.0° |
| C2 | C5 | C1 | 117.2° | 120.1° |
| C5 | C2 | H2 | 120.1° | 120.0° |
| C4 | C6 | F19 | 122.1° | 120.0° |
| C4 | C6 | C3 | 119.2° | 120.0° |
| C6 | C4 | H4 | 119.2° | 120.0° |
| C5 | C1 | C3 | 123.2° | 120.0° |
| C5 | C1 | H1 | 118.4° | 120.1° |
| F19 | C6 | C3 | 118.7° | 120.0° |
| C6 | C3 | C1 | 119.0° | 119.9° |
| C6 | C3 | H3 | 120.5° | 120.1° |
| C3 | C1 | H1 | 118.4° | 119.9° |
| C1 | C3 | H3 | 120.5° | 120.0° |
| O18 | C10 | C7 | 126.9° | 120.8° |
| O18 | C10 | N16 | 126.5° | 120.7° |
| S20 | C9 | N13 | 125.0° | 125.2° |
| S20 | C9 | N15 | 123.4° | 125.2° |
| C9 | N13 | C7 | 104.9° | 106.8° |
| N13 | C9 | N15 | 111.6° | 109.6° |
| C9 | N13 | H7 | 127.5° | 126.6° |
| N13 | C7 | C10 | 128.6° | 134.5° |
| N13 | C7 | C8 | 110.8° | 106.3° |
| C7 | N13 | H7 | 127.6° | 126.6° |
| C9 | N15 | C8 | 107.9° | 110.0° |
| C7 | C10 | N16 | 106.6° | 118.5° |
| C10 | C7 | C8 | 120.5° | 119.2° |
| C10 | N16 | C11 | 128.2° | 120.3° |
| C10 | N16 | H9 | 115.9° | 119.8° |
| C7 | C8 | N15 | 104.7° | 107.3° |
| C7 | C8 | N14 | 130.9° | 119.2° |
| N16 | C11 | N14 | 124.6° | 121.9° |
| N16 | C11 | N17 | 115.8° | 119.0° |
| C11 | N16 | H9 | 115.9° | 119.9° |
| N15 | C8 | N14 | 124.4° | 133.5° |
| C8 | N14 | C11 | 109.2° | 121.0° |
| N14 | C11 | N17 | 119.5° | 119.1° |
| C11 | N17 | H10 | 120.0° | 120.0° |
| C11 | N17 | H11 | 120.0° | 120.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H10 | N17 | H11 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C12 | S20 | H5 | 122.4° | 120.0° |
| C5 | C12 | S20 | H6 | 122.3° | 120.0° |
| C12 | C5 | C2 | C4 | 177.3° | 179.4° |
| C12 | C5 | C2 | C1 | 177.3° | 180.0° |
| C12 | C5 | C1 | C3 | 177.9° | 180.0° |
| C5 | C12 | S20 | C9 | 72.6° | 180.0° |
| C12 | C5 | C1 | H1 | 2.1° | 0.2° |
| C12 | C5 | C2 | H2 | 2.7° | 0.3° |
| C5 | C12 | H5 | H6 | 112.1° | 120.0° |
| S20 | C12 | C5 | C2 | 101.9° | 90.0° |
| S20 | C12 | C5 | C1 | 81.0° | 89.9° |
| C12 | S20 | C9 | N13 | 90.7° | 179.6° |
| C12 | S20 | C9 | N15 | 89.0° | 0.1° |
| S20 | C12 | H5 | H6 | 112.1° | 120.0° |
| C4 | C2 | C5 | H2 | 180.0° | 179.1° |
| C2 | C4 | C6 | H4 | 180.0° | 179.2° |
| C4 | C2 | C5 | C1 | 0.1° | 0.6° |
| C2 | C4 | C6 | F19 | 178.9° | 180.0° |
| C2 | C4 | C6 | C3 | 0.8° | 0.5° |
| C5 | C2 | C4 | C6 | 0.8° | 0.8° |
| C2 | C5 | C1 | C3 | 0.7° | 0.1° |
| C2 | C5 | C1 | H1 | 179.3° | 179.8° |
| C5 | C2 | C4 | H4 | 179.2° | 180.0° |
| C2 | C5 | C12 | H5 | 135.8° | 150.0° |
| C2 | C5 | C12 | H6 | 20.4° | 30.0° |
| C4 | C6 | F19 | C3 | 179.7° | 179.5° |
| C4 | C6 | C3 | C1 | 0.0° | 0.0° |
| C6 | C4 | C2 | H2 | 179.2° | 180.0° |
| C4 | C6 | C3 | H3 | 180.0° | 180.0° |
| C5 | C1 | C3 | C6 | 0.7° | 0.2° |
| C5 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C5 | C2 | H2 | 180.0° | 179.7° |
| C5 | C1 | C3 | H3 | 179.2° | 179.8° |
| C1 | C5 | C12 | H5 | 41.4° | 30.0° |
| C1 | C5 | C12 | H6 | 156.7° | 150.0° |
| F19 | C6 | C3 | C1 | 179.7° | 179.5° |
| F19 | C6 | C3 | H3 | 0.3° | 0.5° |
| F19 | C6 | C4 | H4 | 1.1° | 0.8° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C6 | C3 | C1 | H1 | 179.2° | 179.9° |
| C3 | C6 | C4 | H4 | 179.3° | 179.7° |
| O18 | C10 | C7 | N13 | 0.7° | 0.4° |
| O18 | C10 | C7 | N16 | 178.8° | 180.0° |
| O18 | C10 | C7 | C8 | 179.6° | 180.0° |
| O18 | C10 | N16 | C11 | 178.7° | 180.0° |
| O18 | C10 | N16 | H9 | 1.3° | 0.1° |
| S20 | C9 | N13 | N15 | 179.7° | 179.8° |
| S20 | C9 | N13 | C7 | 178.2° | 179.9° |
| S20 | C9 | N15 | C8 | 179.0° | 180.0° |
| C9 | S20 | C12 | H5 | 165.0° | 60.0° |
| C9 | S20 | C12 | H6 | 49.7° | 60.0° |
| S20 | C9 | N13 | H7 | 1.8° | 0.2° |
| C9 | N13 | C7 | H7 | 180.0° | 179.9° |
| C9 | N13 | C7 | C10 | 179.3° | 179.7° |
| C9 | N13 | C7 | C8 | 1.7° | 0.1° |
| N13 | C9 | N15 | C8 | 0.7° | 0.3° |
| C7 | N13 | C9 | N15 | 1.5° | 0.1° |
| N13 | C7 | C10 | C8 | 178.9° | 179.6° |
| N13 | C7 | C10 | N16 | 179.5° | 179.6° |
| N13 | C7 | C8 | N15 | 1.3° | 0.2° |
| N13 | C7 | C8 | N14 | 179.8° | 179.7° |
| C9 | N15 | C8 | C7 | 0.4° | 0.3° |
| C9 | N15 | C8 | N14 | 179.3° | 179.7° |
| N15 | C9 | N13 | H7 | 178.5° | 180.0° |
| C7 | C10 | N16 | C11 | 2.5° | 0.0° |
| C10 | C7 | C8 | N15 | 179.6° | 179.9° |
| C10 | C7 | C8 | N14 | 0.8° | 0.0° |
| C10 | C7 | N13 | H7 | 0.8° | 0.2° |
| C7 | C10 | N16 | H9 | 177.5° | 180.0° |
| N16 | C10 | C7 | C8 | 1.6° | 0.0° |
| C10 | N16 | C11 | H9 | 180.0° | 179.9° |
| C10 | N16 | C11 | N14 | 2.6° | 0.0° |
| C10 | N16 | C11 | N17 | 178.8° | 179.9° |
| C7 | C8 | N15 | N14 | 178.9° | 180.0° |
| C7 | C8 | N14 | C11 | 0.4° | 0.0° |
| C8 | C7 | N13 | H7 | 178.2° | 179.8° |
| N16 | C11 | N14 | C8 | 1.1° | 0.0° |
| N16 | C11 | N14 | N17 | 178.6° | 180.0° |
| N16 | C11 | N17 | H10 | 178.7° | 179.9° |
| N16 | C11 | N17 | H11 | 1.3° | 0.0° |
| N15 | C8 | N14 | C11 | 179.0° | 179.9° |
| C8 | N14 | C11 | N17 | 179.7° | 180.0° |
| N14 | C11 | N16 | H9 | 177.4° | 179.9° |
| N14 | C11 | N17 | H10 | 0.0° | 0.1° |
| N14 | C11 | N17 | H11 | 180.0° | 180.0° |
| N17 | C11 | N16 | H9 | 1.2° | 0.0° |
| C11 | N17 | H10 | H11 | 180.0° | 179.9° |
| H1 | C1 | C3 | H3 | 0.8° | 0.0° |
| H2 | C2 | C4 | H4 | 0.8° | 0.8° |
