5RU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | sing | 1.37Å | 1.34Å | |
| N17 | C18 | doub | 1.31Å | 1.32Å | |
| N17 | C4 | sing | 1.34Å | 1.35Å | |
| C18 | N20 | sing | 1.36Å | 1.36Å | |
| C4 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| N20 | C2 | sing | 1.35Å | 1.38Å | |
| C3 | C2 | sing | 1.41Å | 1.35Å | |
| C3 | N16 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.30Å | |
| C6 | N16 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.72Å | |
| S7 | C8 | sing | 1.81Å | 1.96Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.33Å | |
| C9 | C8 | sing | 1.51Å | 1.58Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| N20 | H8 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | N17 | 119.8° | 119.1° |
| N19 | C18 | N20 | 116.6° | 119.1° |
| C18 | N19 | H10 | 120.0° | 120.0° |
| C18 | N19 | H11 | 120.0° | 120.0° |
| C18 | N17 | C4 | 113.1° | 121.1° |
| N17 | C18 | N20 | 123.6° | 121.8° |
| N17 | C4 | N5 | 126.2° | 134.0° |
| N17 | C4 | C3 | 126.6° | 119.7° |
| C18 | N20 | C2 | 122.5° | 120.3° |
| C18 | N20 | H8 | 118.7° | 119.8° |
| N5 | C4 | C3 | 107.1° | 106.2° |
| C4 | N5 | C6 | 107.9° | 107.5° |
| C4 | N5 | H7 | 126.1° | 126.3° |
| C4 | C3 | C2 | 118.5° | 118.6° |
| C4 | C3 | N16 | 108.6° | 107.4° |
| N5 | C6 | N16 | 110.5° | 109.5° |
| N5 | C6 | S7 | 125.0° | 125.2° |
| C6 | N5 | H7 | 126.0° | 126.2° |
| N20 | C2 | C3 | 115.6° | 118.4° |
| N20 | C2 | O1 | 116.8° | 120.8° |
| C2 | N20 | H8 | 118.8° | 119.9° |
| C2 | C3 | N16 | 133.0° | 134.0° |
| C3 | C2 | O1 | 127.6° | 120.8° |
| C3 | N16 | C6 | 105.9° | 109.3° |
| N16 | C6 | S7 | 124.5° | 125.3° |
| C6 | S7 | C8 | 95.0° | 100.0° |
| S7 | C8 | C9 | 118.3° | 109.5° |
| S7 | C8 | H5 | 107.2° | 109.5° |
| S7 | C8 | H6 | 107.3° | 109.5° |
| C11 | C12 | C13 | 118.4° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H1 | 120.3° | 120.0° |
| C11 | C12 | H2 | 120.8° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C13 | C12 | H2 | 120.8° | 120.0° |
| C12 | C13 | H4 | 119.8° | 120.0° |
| C11 | C10 | C9 | 124.3° | 120.0° |
| C10 | C11 | H1 | 120.3° | 120.0° |
| C11 | C10 | H3 | 117.9° | 119.9° |
| C13 | C14 | C9 | 123.4° | 119.9° |
| C13 | C14 | F15 | 116.7° | 120.0° |
| C14 | C13 | H4 | 119.7° | 120.0° |
| C10 | C9 | C14 | 114.0° | 120.0° |
| C10 | C9 | C8 | 125.5° | 120.0° |
| C9 | C10 | H3 | 117.9° | 120.0° |
| C9 | C14 | F15 | 119.9° | 120.0° |
| C14 | C9 | C8 | 120.4° | 120.0° |
| C9 | C8 | H5 | 107.2° | 109.5° |
| C9 | C8 | H6 | 107.2° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H10 | N19 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | N17 | N20 | 179.2° | 179.3° |
| N19 | C18 | N17 | C4 | 179.3° | 179.6° |
| N19 | C18 | N20 | C2 | 179.9° | 180.0° |
| N19 | C18 | N20 | H8 | 0.1° | 0.7° |
| C18 | N19 | H10 | H11 | 180.0° | 180.0° |
| C18 | N17 | C4 | N5 | 177.9° | 179.9° |
| C18 | N17 | C4 | C3 | 1.1° | 0.1° |
| N17 | C18 | N20 | C2 | 0.7° | 0.7° |
| N17 | C18 | N20 | H8 | 179.3° | 180.0° |
| N17 | C18 | N19 | H10 | 0.0° | 179.3° |
| N17 | C18 | N19 | H11 | 180.0° | 0.7° |
| C4 | N17 | C18 | N20 | 0.2° | 0.3° |
| N17 | C4 | N5 | C3 | 177.3° | 179.9° |
| N17 | C4 | N5 | C6 | 176.3° | 180.0° |
| N17 | C4 | C3 | C2 | 2.5° | 0.1° |
| N17 | C4 | C3 | N16 | 177.7° | 179.7° |
| N17 | C4 | N5 | H7 | 3.7° | 0.1° |
| C18 | N20 | C2 | H8 | 180.0° | 179.3° |
| C18 | N20 | C2 | C3 | 2.0° | 0.7° |
| C18 | N20 | C2 | O1 | 180.0° | 179.4° |
| N20 | C18 | N19 | H10 | 179.2° | 0.0° |
| N20 | C18 | N19 | H11 | 0.8° | 180.0° |
| C4 | N5 | C6 | H7 | 180.0° | 179.9° |
| N5 | C4 | C3 | C2 | 179.8° | 180.0° |
| N5 | C4 | C3 | N16 | 0.4° | 0.2° |
| C4 | N5 | C6 | N16 | 2.0° | 0.3° |
| C4 | N5 | C6 | S7 | 178.1° | 179.9° |
| C3 | C4 | N5 | C6 | 1.0° | 0.1° |
| C4 | C3 | C2 | N20 | 2.7° | 0.3° |
| C4 | C3 | C2 | N16 | 179.8° | 179.7° |
| C4 | C3 | C2 | O1 | 179.5° | 179.7° |
| C4 | C3 | N16 | C6 | 1.6° | 0.4° |
| C3 | C4 | N5 | H7 | 179.0° | 180.0° |
| N5 | C6 | N16 | C3 | 2.2° | 0.4° |
| N5 | C6 | N16 | S7 | 179.9° | 179.6° |
| N5 | C6 | S7 | C8 | 91.9° | 179.5° |
| N20 | C2 | C3 | O1 | 177.8° | 180.0° |
| N20 | C2 | C3 | N16 | 177.5° | 180.0° |
| C2 | C3 | N16 | C6 | 178.6° | 179.9° |
| C3 | C2 | N20 | H8 | 178.0° | 180.0° |
| N16 | C3 | C2 | O1 | 0.3° | 0.0° |
| C3 | N16 | C6 | S7 | 177.9° | 180.0° |
| O1 | C2 | N20 | H8 | 0.0° | 0.0° |
| N16 | C6 | S7 | C8 | 88.2° | 0.1° |
| N16 | C6 | N5 | H7 | 178.0° | 179.8° |
| C6 | S7 | C8 | C9 | 83.7° | 180.0° |
| C6 | S7 | C8 | H5 | 37.6° | 60.0° |
| C6 | S7 | C8 | H6 | 155.1° | 60.0° |
| S7 | C6 | N5 | H7 | 1.9° | 0.2° |
| S7 | C8 | C9 | C10 | 69.5° | 90.0° |
| S7 | C8 | C9 | C14 | 107.3° | 90.5° |
| S7 | C8 | C9 | H5 | 121.3° | 120.0° |
| S7 | C8 | C9 | H6 | 121.3° | 120.0° |
| S7 | C8 | H5 | H6 | 116.0° | 120.0° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C12 | C11 | C10 | H3 | 179.7° | 179.8° |
| C11 | C12 | C13 | H4 | 178.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.4° | 0.2° |
| C12 | C13 | C14 | F15 | 178.9° | 180.0° |
| C13 | C12 | C11 | H1 | 179.1° | 179.7° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 1.0° | 0.5° |
| C11 | C10 | C9 | C8 | 176.0° | 180.0° |
| C10 | C11 | C12 | H2 | 179.1° | 180.0° |
| C13 | C14 | C9 | C10 | 0.6° | 0.5° |
| C13 | C14 | C9 | F15 | 179.2° | 179.8° |
| C13 | C14 | C9 | C8 | 176.5° | 180.0° |
| C14 | C13 | C12 | H2 | 178.8° | 180.0° |
| C10 | C9 | C14 | C8 | 177.2° | 179.5° |
| C10 | C9 | C14 | F15 | 179.9° | 179.7° |
| C9 | C10 | C11 | H1 | 179.8° | 180.0° |
| C10 | C9 | C8 | H5 | 169.3° | 150.0° |
| C10 | C9 | C8 | H6 | 51.8° | 30.0° |
| C14 | C9 | C10 | H3 | 179.0° | 179.5° |
| C9 | C14 | C13 | H4 | 179.6° | 179.7° |
| C14 | C9 | C8 | H5 | 13.9° | 29.5° |
| C14 | C9 | C8 | H6 | 131.4° | 149.5° |
| F15 | C14 | C9 | C8 | 2.7° | 0.3° |
| F15 | C14 | C13 | H4 | 1.2° | 0.1° |
| C8 | C9 | C10 | H3 | 4.0° | 0.0° |
| C9 | C8 | H5 | H6 | 116.0° | 120.0° |
| H1 | C11 | C12 | H2 | 0.9° | 0.3° |
| H1 | C11 | C10 | H3 | 0.2° | 0.1° |
| H2 | C12 | C13 | H4 | 1.2° | 0.1° |
