5SR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | doub | 1.22Å | 1.29Å | |
| O17 | C16 | sing | 1.35Å | 1.30Å | |
| N9 | C8 | sing | 1.39Å | 1.48Å | |
| C16 | C12 | sing | 1.47Å | 1.48Å | |
| N7 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | N11 | doub | 1.31Å | 1.42Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.84Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N11 | sing | 1.47Å | 1.47Å | |
| N5 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| N11 | C15 | sing | 1.31Å | 1.41Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.85Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.35Å | Aromatic |
| C15 | C2 | sing | 1.51Å | 1.50Å | |
| C14 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| O29 | P24 | doub | 1.54Å | 1.51Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| O30 | P24 | sing | 1.55Å | 1.51Å | |
| O23 | P24 | sing | 1.61Å | 1.63Å | |
| O23 | P22 | sing | 1.61Å | 1.62Å | |
| P24 | O28 | sing | 1.61Å | 1.51Å | |
| O25 | P22 | doub | 1.48Å | 1.51Å | |
| O21 | P22 | sing | 1.61Å | 1.60Å | |
| P22 | O27 | sing | 1.61Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N9 | H10 | sing | 0.97Å | 1.00Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å | |
| O17 | H12 | sing | 0.97Å | 0.95Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| O27 | H17 | sing | 0.97Å | 0.95Å | |
| O28 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O17 | 124.7° | 120.0° |
| O18 | C16 | C12 | 120.6° | 120.0° |
| O17 | C16 | C12 | 114.7° | 120.0° |
| C16 | O17 | H12 | 109.5° | 117.0° |
| N9 | C8 | N7 | 120.2° | 120.5° |
| N9 | C8 | C3 | 120.5° | 120.6° |
| C8 | N9 | H10 | 109.5° | 120.0° |
| C8 | N9 | H11 | 109.5° | 119.9° |
| C16 | C12 | N11 | 132.2° | 125.5° |
| C16 | C12 | S13 | 119.1° | 125.6° |
| C8 | N7 | C6 | 121.1° | 120.7° |
| N7 | C8 | C3 | 119.2° | 118.9° |
| N7 | C6 | C10 | 120.1° | 119.1° |
| N7 | C6 | N5 | 120.2° | 121.8° |
| C8 | C3 | C1 | 121.3° | 120.8° |
| C8 | C3 | C4 | 119.2° | 118.4° |
| C10 | C6 | N5 | 119.8° | 119.1° |
| C6 | C10 | H7 | 109.5° | 109.5° |
| C6 | C10 | H8 | 109.5° | 109.5° |
| C6 | C10 | H9 | 109.5° | 109.5° |
| C6 | N5 | C4 | 120.8° | 121.0° |
| N11 | C12 | S13 | 108.6° | 108.9° |
| C12 | N11 | C1 | 121.1° | 122.0° |
| C12 | N11 | C15 | 115.8° | 115.9° |
| C12 | S13 | C14 | 89.5° | 90.3° |
| C1 | C3 | C4 | 119.4° | 120.9° |
| C3 | C1 | N11 | 122.0° | 109.4° |
| C3 | C1 | H1 | 106.2° | 109.5° |
| C3 | C1 | H2 | 106.2° | 109.5° |
| C3 | C4 | N5 | 119.6° | 119.2° |
| C3 | C4 | H6 | 120.2° | 120.4° |
| C1 | N11 | C15 | 123.0° | 122.0° |
| N11 | C1 | H1 | 106.3° | 109.4° |
| N11 | C1 | H2 | 106.3° | 109.5° |
| N5 | C4 | H6 | 120.2° | 120.4° |
| N11 | C15 | C14 | 114.7° | 115.8° |
| N11 | C15 | C2 | 120.9° | 122.1° |
| S13 | C14 | C15 | 111.4° | 109.1° |
| S13 | C14 | C19 | 121.2° | 125.5° |
| C14 | C15 | C2 | 124.3° | 122.1° |
| C15 | C14 | C19 | 127.3° | 125.4° |
| C15 | C2 | H3 | 109.5° | 109.5° |
| C15 | C2 | H4 | 109.5° | 109.5° |
| C15 | C2 | H5 | 109.5° | 109.5° |
| C14 | C19 | C20 | 116.1° | 109.5° |
| C14 | C19 | H13 | 107.8° | 109.4° |
| C14 | C19 | H14 | 107.8° | 109.5° |
| C19 | C20 | O21 | 106.4° | 109.5° |
| C20 | C19 | H13 | 107.8° | 109.5° |
| C20 | C19 | H14 | 107.8° | 109.5° |
| C19 | C20 | H15 | 110.2° | 109.4° |
| C19 | C20 | H16 | 110.2° | 109.5° |
| O29 | P24 | O30 | 112.0° | 109.4° |
| O29 | P24 | O23 | 104.3° | 109.5° |
| O29 | P24 | O28 | 116.8° | 109.5° |
| C20 | O21 | P22 | 115.3° | 123.0° |
| O21 | C20 | H15 | 110.2° | 109.5° |
| O21 | C20 | H16 | 110.3° | 109.5° |
| O30 | P24 | O23 | 104.3° | 109.5° |
| O30 | P24 | O28 | 112.3° | 109.4° |
| P24 | O23 | P22 | 126.0° | 134.0° |
| O23 | P24 | O28 | 105.8° | 109.5° |
| O23 | P22 | O25 | 108.9° | 109.5° |
| O23 | P22 | O21 | 99.8° | 109.5° |
| O23 | P22 | O27 | 111.2° | 109.5° |
| P24 | O28 | H18 | 109.5° | 114.0° |
| O25 | P22 | O21 | 106.0° | 109.4° |
| O25 | P22 | O27 | 119.3° | 109.5° |
| O21 | P22 | O27 | 109.9° | 109.5° |
| P22 | O27 | H17 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | N9 | H11 | 109.5° | 120.1° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O17 | C12 | 179.6° | 179.9° |
| O18 | C16 | C12 | N11 | 1.1° | 5.5° |
| O18 | C16 | C12 | S13 | 179.7° | 174.5° |
| O18 | C16 | O17 | H12 | 0.0° | 0.1° |
| O17 | C16 | C12 | N11 | 178.6° | 174.4° |
| O17 | C16 | C12 | S13 | 0.0° | 5.6° |
| N9 | C8 | N7 | C3 | 178.8° | 180.0° |
| N9 | C8 | N7 | C6 | 179.7° | 180.0° |
| N9 | C8 | C3 | C1 | 2.4° | 0.0° |
| N9 | C8 | C3 | C4 | 179.0° | 179.8° |
| C8 | N9 | H10 | H11 | 120.0° | 180.0° |
| C16 | C12 | N11 | S13 | 178.7° | 180.0° |
| C16 | C12 | N11 | C1 | 3.9° | 0.0° |
| C16 | C12 | N11 | C15 | 179.7° | 179.7° |
| C16 | C12 | S13 | C14 | 179.7° | 180.0° |
| C12 | C16 | O17 | H12 | 179.6° | 180.0° |
| C8 | N7 | C6 | C10 | 179.9° | 180.0° |
| C8 | N7 | C6 | N5 | 0.3° | 0.2° |
| N7 | C8 | C3 | C1 | 178.8° | 180.0° |
| N7 | C8 | C3 | C4 | 2.2° | 0.3° |
| N7 | C8 | N9 | H10 | 0.0° | 5.8° |
| N7 | C8 | N9 | H11 | 120.0° | 174.2° |
| C6 | N7 | C8 | C3 | 1.4° | 0.0° |
| N7 | C6 | C10 | N5 | 179.8° | 179.7° |
| N7 | C6 | N5 | C4 | 0.1° | 0.2° |
| N7 | C6 | C10 | H7 | 0.0° | 89.8° |
| N7 | C6 | C10 | H8 | 120.0° | 30.3° |
| N7 | C6 | C10 | H9 | 120.0° | 150.3° |
| C8 | C3 | C1 | C4 | 176.5° | 179.8° |
| C8 | C3 | C1 | N11 | 68.6° | 108.0° |
| C8 | C3 | C4 | N5 | 1.8° | 0.3° |
| C8 | C3 | C1 | H1 | 53.1° | 132.1° |
| C8 | C3 | C1 | H2 | 169.6° | 12.0° |
| C8 | C3 | C4 | H6 | 178.1° | 179.8° |
| C3 | C8 | N9 | H10 | 178.8° | 174.2° |
| C3 | C8 | N9 | H11 | 61.2° | 5.8° |
| C10 | C6 | N5 | C4 | 179.7° | 180.0° |
| C6 | C10 | H7 | H8 | 120.0° | 120.0° |
| C6 | C10 | H7 | H9 | 120.0° | 120.0° |
| C6 | C10 | H8 | H9 | 120.0° | 120.0° |
| C6 | N5 | C4 | C3 | 0.7° | 0.0° |
| C6 | N5 | C4 | H6 | 179.3° | 180.0° |
| N5 | C6 | C10 | H7 | 179.8° | 90.0° |
| N5 | C6 | C10 | H8 | 59.9° | 150.0° |
| N5 | C6 | C10 | H9 | 60.1° | 30.0° |
| C12 | N11 | C1 | C3 | 109.2° | 92.5° |
| C12 | N11 | C1 | C15 | 175.5° | 179.8° |
| N11 | C12 | S13 | C14 | 0.7° | 0.0° |
| C12 | N11 | C15 | C14 | 1.8° | 0.4° |
| C12 | N11 | C15 | C2 | 178.7° | 179.8° |
| C12 | N11 | C1 | H1 | 12.5° | 27.5° |
| C12 | N11 | C1 | H2 | 129.1° | 147.5° |
| S13 | C12 | N11 | C1 | 177.4° | 180.0° |
| S13 | C12 | N11 | C15 | 1.6° | 0.2° |
| C12 | S13 | C14 | C15 | 0.2° | 0.2° |
| C12 | S13 | C14 | C19 | 177.5° | 180.0° |
| C3 | C1 | N11 | H1 | 121.7° | 120.0° |
| C3 | C1 | N11 | H2 | 121.7° | 120.0° |
| C1 | C3 | C4 | N5 | 178.5° | 180.0° |
| C3 | C1 | N11 | C15 | 75.3° | 87.7° |
| C3 | C1 | H1 | H2 | 114.3° | 120.1° |
| C1 | C3 | C4 | H6 | 1.5° | 0.0° |
| C4 | C3 | C1 | N11 | 114.8° | 71.8° |
| C3 | C4 | N5 | H6 | 180.0° | 180.0° |
| C4 | C3 | C1 | H1 | 123.4° | 48.1° |
| C4 | C3 | C1 | H2 | 6.9° | 168.2° |
| C1 | N11 | C15 | C14 | 177.6° | 179.8° |
| C1 | N11 | C15 | C2 | 2.9° | 0.0° |
| N11 | C1 | H1 | H2 | 114.3° | 120.0° |
| N11 | C15 | C14 | S13 | 1.1° | 0.4° |
| N11 | C15 | C14 | C2 | 179.5° | 179.8° |
| N11 | C15 | C14 | C19 | 178.2° | 179.8° |
| C15 | N11 | C1 | H1 | 163.0° | 152.3° |
| C15 | N11 | C1 | H2 | 46.5° | 32.3° |
| N11 | C15 | C2 | H3 | 89.8° | 84.7° |
| N11 | C15 | C2 | H4 | 150.2° | 155.3° |
| N11 | C15 | C2 | H5 | 30.2° | 35.3° |
| S13 | C14 | C15 | C19 | 177.1° | 179.8° |
| S13 | C14 | C15 | C2 | 179.4° | 179.8° |
| S13 | C14 | C19 | C20 | 88.7° | 89.9° |
| S13 | C14 | C19 | H13 | 32.3° | 30.1° |
| S13 | C14 | C19 | H14 | 150.4° | 150.0° |
| C15 | C14 | C19 | C20 | 94.5° | 90.3° |
| C14 | C15 | C2 | H3 | 89.7° | 95.1° |
| C14 | C15 | C2 | H4 | 30.3° | 24.9° |
| C14 | C15 | C2 | H5 | 150.3° | 144.9° |
| C15 | C14 | C19 | H13 | 144.6° | 149.7° |
| C15 | C14 | C19 | H14 | 26.5° | 29.7° |
| C2 | C15 | C14 | C19 | 2.2° | 0.0° |
| C15 | C2 | H3 | H4 | 120.0° | 120.0° |
| C15 | C2 | H3 | H5 | 120.0° | 120.0° |
| C15 | C2 | H4 | H5 | 120.0° | 120.0° |
| C14 | C19 | C20 | H13 | 121.0° | 120.0° |
| C14 | C19 | C20 | H14 | 121.0° | 120.0° |
| C14 | C19 | C20 | O21 | 171.9° | 180.0° |
| C14 | C19 | H13 | H14 | 117.0° | 120.0° |
| C14 | C19 | C20 | H15 | 52.4° | 60.0° |
| C14 | C19 | C20 | H16 | 68.6° | 59.9° |
| C19 | C20 | O21 | H15 | 119.5° | 120.0° |
| C19 | C20 | O21 | H16 | 119.5° | 120.0° |
| C19 | C20 | O21 | P22 | 158.0° | 180.0° |
| C20 | C19 | H13 | H14 | 117.0° | 120.0° |
| C19 | C20 | H15 | H16 | 121.4° | 119.9° |
| O29 | P24 | O30 | O23 | 112.2° | 120.0° |
| O29 | P24 | O30 | O28 | 133.7° | 120.0° |
| O29 | P24 | O23 | O28 | 123.7° | 120.1° |
| O29 | P24 | O23 | P22 | 103.9° | 39.9° |
| O29 | P24 | O28 | H18 | 131.3° | 59.9° |
| C20 | O21 | P22 | O23 | 66.4° | 175.0° |
| C20 | O21 | P22 | O25 | 46.6° | 55.0° |
| C20 | O21 | P22 | O27 | 176.7° | 64.9° |
| O21 | C20 | C19 | H13 | 67.1° | 60.0° |
| O21 | C20 | C19 | H14 | 50.9° | 60.0° |
| O21 | C20 | H15 | H16 | 121.5° | 120.0° |
| O30 | P24 | O23 | O28 | 118.6° | 120.0° |
| O30 | P24 | O23 | P22 | 138.5° | 80.1° |
| O30 | P24 | O28 | H18 | 0.0° | 60.0° |
| P24 | O23 | P22 | O25 | 178.2° | 40.1° |
| P24 | O23 | P22 | O21 | 67.5° | 160.0° |
| P24 | O23 | P22 | O27 | 48.4° | 79.9° |
| O23 | P24 | O28 | H18 | 113.2° | 180.0° |
| P22 | O23 | P24 | O28 | 19.9° | 160.0° |
| O23 | P22 | O25 | O21 | 106.5° | 120.0° |
| O23 | P22 | O25 | O27 | 129.0° | 120.1° |
| O23 | P22 | O21 | O27 | 116.9° | 120.1° |
| O23 | P22 | O27 | H17 | 127.9° | 59.9° |
| O25 | P22 | O21 | O27 | 130.1° | 120.0° |
| O25 | P22 | O27 | H17 | 0.0° | 180.0° |
| P22 | O21 | C20 | H15 | 82.5° | 60.0° |
| P22 | O21 | C20 | H16 | 38.5° | 60.0° |
| O21 | P22 | O27 | H17 | 122.6° | 60.1° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 119.9° |
| H13 | C19 | C20 | H15 | 173.4° | 180.0° |
| H13 | C19 | C20 | H16 | 52.4° | 60.0° |
| H14 | C19 | C20 | H15 | 68.6° | 60.0° |
| H14 | C19 | C20 | H16 | 170.5° | 180.0° |
