RS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C25 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C25 | sing | 1.43Å | 1.43Å | |
| O31 | C28 | doub | 1.21Å | 1.22Å | |
| C25 | C28 | sing | 1.51Å | 1.50Å | |
| C25 | C20 | sing | 1.51Å | 1.49Å | |
| N13 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| N13 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.49Å | Aromatic |
| O7 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C28 | O29 | sing | 1.35Å | 1.44Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | |
| C19 | C17 | doub | 1.38Å | 1.38Å | |
| C20 | C21 | doub | 1.36Å | 1.47Å | |
| C11 | C17 | sing | 1.48Å | 1.46Å | |
| C11 | C10 | doub | 1.40Å | 1.46Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.33Å | |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C9 | doub | 1.41Å | 1.48Å | Aromatic |
| O29 | C24 | sing | 1.45Å | 1.42Å | |
| C21 | C24 | sing | 1.51Å | 1.50Å | |
| C21 | C22 | sing | 1.41Å | 1.48Å | |
| C10 | C9 | sing | 1.36Å | 1.48Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.46Å | |
| C9 | C14 | sing | 1.51Å | 1.51Å | |
| N18 | C22 | sing | 1.35Å | 1.33Å | |
| N18 | C16 | sing | 1.47Å | 1.47Å | |
| C22 | O23 | doub | 1.22Å | 1.25Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| O7 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C25 | 112.3° | 109.5° |
| C8 | C7 | H14 | 108.7° | 109.5° |
| C8 | C7 | H15 | 108.7° | 109.5° |
| C7 | C8 | H16 | 109.5° | 109.4° |
| C7 | C8 | H17 | 109.5° | 109.4° |
| C7 | C8 | H18 | 109.5° | 109.5° |
| C7 | C25 | O1 | 108.9° | 109.6° |
| C7 | C25 | C28 | 111.2° | 109.6° |
| C7 | C25 | C20 | 109.8° | 109.6° |
| C25 | C7 | H14 | 108.8° | 109.5° |
| C25 | C7 | H15 | 108.8° | 109.5° |
| C5 | C6 | C1 | 120.0° | 119.8° |
| C6 | C5 | C4 | 121.4° | 121.0° |
| C6 | C5 | H12 | 119.3° | 119.4° |
| C5 | C6 | H13 | 120.0° | 120.1° |
| C6 | C1 | N13 | 119.3° | 120.8° |
| C6 | C1 | C2 | 118.6° | 119.1° |
| C1 | C6 | H13 | 120.0° | 120.1° |
| C5 | C4 | O7 | 119.3° | 119.6° |
| C5 | C4 | C3 | 120.8° | 120.8° |
| C4 | C5 | H12 | 119.3° | 119.5° |
| O1 | C25 | C28 | 107.8° | 109.5° |
| O1 | C25 | C20 | 107.1° | 109.5° |
| C25 | O1 | H19 | 109.5° | 114.0° |
| O31 | C28 | C25 | 120.5° | 121.6° |
| O31 | C28 | O29 | 118.3° | 121.7° |
| C28 | C25 | C20 | 111.8° | 109.0° |
| C25 | C28 | O29 | 121.2° | 116.7° |
| C25 | C20 | C19 | 119.7° | 118.7° |
| C25 | C20 | C21 | 121.9° | 121.9° |
| C1 | N13 | C11 | 119.1° | 121.4° |
| N13 | C1 | C2 | 122.1° | 120.1° |
| N13 | C11 | C17 | 129.4° | 131.0° |
| N13 | C11 | C10 | 125.4° | 120.8° |
| C1 | C2 | C3 | 119.3° | 119.7° |
| C1 | C2 | C9 | 120.3° | 119.0° |
| O7 | C4 | C3 | 119.9° | 119.6° |
| C4 | O7 | H20 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.9° | 119.6° |
| C4 | C3 | H11 | 120.0° | 120.2° |
| C28 | O29 | C24 | 121.0° | 114.8° |
| C20 | C19 | C17 | 118.1° | 120.3° |
| C19 | C20 | C21 | 118.4° | 119.4° |
| C20 | C19 | H8 | 121.0° | 119.9° |
| C19 | C17 | C11 | 126.2° | 130.3° |
| C19 | C17 | N18 | 125.4° | 119.8° |
| C17 | C19 | H8 | 121.0° | 119.9° |
| C20 | C21 | C24 | 121.4° | 122.4° |
| C20 | C21 | C22 | 118.2° | 119.2° |
| C17 | C11 | C10 | 105.2° | 108.2° |
| C11 | C17 | N18 | 108.4° | 109.9° |
| C11 | C10 | C9 | 118.5° | 120.5° |
| C11 | C10 | C16 | 110.5° | 106.8° |
| C17 | N18 | C22 | 121.8° | 120.5° |
| C17 | N18 | C16 | 114.4° | 108.6° |
| C3 | C2 | C9 | 120.5° | 121.3° |
| C2 | C3 | H11 | 120.0° | 120.2° |
| C2 | C9 | C10 | 114.6° | 118.1° |
| C2 | C9 | C14 | 120.4° | 120.9° |
| O29 | C24 | C21 | 109.5° | 110.7° |
| O29 | C24 | H9 | 109.5° | 109.3° |
| O29 | C24 | H10 | 109.4° | 109.2° |
| C24 | C21 | C22 | 120.4° | 118.4° |
| C21 | C24 | H9 | 109.4° | 109.2° |
| C21 | C24 | H10 | 109.5° | 109.2° |
| C21 | C22 | N18 | 118.2° | 120.8° |
| C21 | C22 | O23 | 120.9° | 119.6° |
| C9 | C10 | C16 | 131.0° | 132.7° |
| C10 | C9 | C14 | 125.0° | 121.0° |
| C10 | C16 | N18 | 101.4° | 106.5° |
| C10 | C16 | H6 | 111.4° | 110.1° |
| C10 | C16 | H7 | 111.5° | 110.1° |
| C9 | C14 | C15 | 114.6° | 109.5° |
| C9 | C14 | H1 | 108.2° | 109.4° |
| C9 | C14 | H2 | 108.2° | 109.5° |
| C22 | N18 | C16 | 123.8° | 130.9° |
| N18 | C22 | O23 | 120.9° | 119.6° |
| N18 | C16 | H6 | 111.5° | 110.0° |
| N18 | C16 | H7 | 111.4° | 110.1° |
| C15 | C14 | H1 | 108.2° | 109.5° |
| C15 | C14 | H2 | 108.2° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.4° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H6 | C16 | H7 | 109.5° | 110.0° |
| H9 | C24 | H10 | 109.5° | 109.2° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H16 | C8 | H18 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C25 | H14 | 120.4° | 120.0° |
| C8 | C7 | C25 | H15 | 120.4° | 120.0° |
| C8 | C7 | C25 | O1 | 2.9° | 60.2° |
| C8 | C7 | C25 | C28 | 121.5° | 60.0° |
| C8 | C7 | C25 | C20 | 114.1° | 179.6° |
| C8 | C7 | H14 | H15 | 118.7° | 120.0° |
| C7 | C8 | H16 | H17 | 120.0° | 119.9° |
| C7 | C8 | H16 | H18 | 120.0° | 120.0° |
| C7 | C8 | H17 | H18 | 120.0° | 120.0° |
| C7 | C25 | O1 | C28 | 120.8° | 120.2° |
| C7 | C25 | O1 | C20 | 118.7° | 120.2° |
| C7 | C25 | C28 | O31 | 60.2° | 101.2° |
| C7 | C25 | C28 | C20 | 123.2° | 119.9° |
| C7 | C25 | C28 | O29 | 119.4° | 78.7° |
| C7 | C25 | C20 | C19 | 45.3° | 71.3° |
| C7 | C25 | C20 | C21 | 136.0° | 107.9° |
| C25 | C7 | H14 | H15 | 118.7° | 120.0° |
| C25 | C7 | C8 | H16 | 180.0° | 60.0° |
| C25 | C7 | C8 | H17 | 60.0° | 60.0° |
| C25 | C7 | C8 | H18 | 60.0° | 180.0° |
| C7 | C25 | O1 | H19 | 98.4° | 60.2° |
| C5 | C6 | C1 | H13 | 180.0° | 179.9° |
| C6 | C5 | C4 | H12 | 180.0° | 179.9° |
| C5 | C6 | C1 | N13 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | O7 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C6 | C1 | N13 | C2 | 179.9° | 179.4° |
| C6 | C1 | N13 | C11 | 180.0° | 179.6° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | C9 | 179.8° | 180.0° |
| C1 | C6 | C5 | H12 | 179.9° | 180.0° |
| C5 | C4 | O7 | C3 | 179.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H11 | 179.9° | 180.0° |
| C4 | C5 | C6 | H13 | 179.9° | 180.0° |
| C5 | C4 | O7 | H20 | 180.0° | 90.1° |
| O1 | C25 | C28 | O31 | 59.1° | 19.1° |
| O1 | C25 | C28 | C20 | 117.5° | 119.8° |
| O1 | C25 | C28 | O29 | 121.3° | 161.0° |
| O1 | C25 | C20 | C19 | 72.8° | 49.0° |
| O1 | C25 | C20 | C21 | 105.9° | 131.9° |
| O1 | C25 | C7 | H14 | 117.6° | 59.8° |
| O1 | C25 | C7 | H15 | 123.3° | 179.8° |
| O31 | C28 | C25 | O29 | 179.6° | 179.9° |
| O31 | C28 | C25 | C20 | 176.6° | 138.9° |
| O31 | C28 | O29 | C24 | 146.2° | 119.4° |
| C28 | C25 | C20 | C19 | 169.3° | 168.8° |
| C28 | C25 | C20 | C21 | 12.0° | 12.1° |
| C25 | C28 | O29 | C24 | 34.2° | 60.7° |
| C28 | C25 | C7 | H14 | 1.1° | 180.0° |
| C28 | C25 | C7 | H15 | 118.1° | 60.0° |
| C28 | C25 | O1 | H19 | 22.4° | 60.1° |
| C20 | C25 | C28 | O29 | 3.8° | 41.2° |
| C25 | C20 | C19 | C21 | 178.7° | 179.1° |
| C25 | C20 | C19 | C17 | 179.3° | 178.8° |
| C25 | C20 | C21 | C24 | 0.7° | 2.1° |
| C25 | C20 | C21 | C22 | 178.9° | 178.2° |
| C25 | C20 | C19 | H8 | 0.8° | 1.3° |
| C20 | C25 | C7 | H14 | 125.4° | 60.4° |
| C20 | C25 | C7 | H15 | 6.3° | 59.6° |
| C20 | C25 | O1 | H19 | 142.9° | 179.6° |
| C1 | N13 | C11 | C17 | 179.8° | 179.9° |
| C1 | N13 | C11 | C10 | 0.1° | 0.1° |
| N13 | C1 | C2 | C3 | 180.0° | 179.5° |
| N13 | C1 | C2 | C9 | 0.1° | 0.5° |
| N13 | C1 | C6 | H13 | 0.0° | 0.5° |
| C11 | N13 | C1 | C2 | 0.1° | 0.2° |
| N13 | C11 | C17 | C19 | 0.1° | 0.1° |
| N13 | C11 | C17 | C10 | 179.9° | 180.0° |
| N13 | C11 | C17 | N18 | 180.0° | 179.9° |
| N13 | C11 | C10 | C9 | 0.1° | 0.0° |
| N13 | C11 | C10 | C16 | 179.8° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | C9 | 179.9° | 180.0° |
| C1 | C2 | C9 | C10 | 0.3° | 0.6° |
| C1 | C2 | C9 | C14 | 179.0° | 179.4° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | C6 | H13 | 180.0° | 179.9° |
| O7 | C4 | C3 | C2 | 179.9° | 180.0° |
| O7 | C4 | C3 | H11 | 0.1° | 0.1° |
| O7 | C4 | C5 | H12 | 0.0° | 0.0° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | C9 | 179.8° | 179.9° |
| C3 | C4 | C5 | H12 | 179.9° | 179.9° |
| C3 | C4 | O7 | H20 | 0.2° | 90.0° |
| C28 | O29 | C24 | C21 | 42.8° | 45.0° |
| C28 | O29 | C24 | H9 | 77.2° | 165.3° |
| C28 | O29 | C24 | H10 | 162.9° | 75.3° |
| C20 | C19 | C17 | H8 | 180.0° | 179.9° |
| C20 | C19 | C17 | C11 | 179.6° | 179.9° |
| C20 | C19 | C17 | N18 | 0.5° | 0.0° |
| C19 | C20 | C21 | C24 | 179.4° | 178.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.9° |
| C17 | C19 | C20 | C21 | 0.6° | 0.4° |
| C19 | C17 | C11 | N18 | 179.9° | 179.9° |
| C19 | C17 | C11 | C10 | 179.9° | 179.9° |
| C19 | C17 | N18 | C22 | 0.1° | 0.1° |
| C19 | C17 | N18 | C16 | 179.7° | 179.9° |
| C20 | C21 | C24 | O29 | 25.8° | 16.5° |
| C20 | C21 | C24 | C22 | 179.6° | 179.7° |
| C20 | C21 | C22 | N18 | 0.2° | 1.0° |
| C20 | C21 | C22 | O23 | 179.8° | 179.1° |
| C21 | C20 | C19 | H8 | 179.5° | 179.6° |
| C20 | C21 | C24 | H9 | 94.2° | 136.8° |
| C20 | C21 | C24 | H10 | 145.8° | 103.8° |
| C17 | C11 | C10 | C9 | 180.0° | 180.0° |
| C17 | C11 | C10 | C16 | 0.2° | 0.2° |
| C11 | C17 | N18 | C22 | 180.0° | 180.0° |
| C11 | C17 | N18 | C16 | 0.3° | 0.0° |
| C11 | C17 | C19 | H8 | 0.4° | 0.1° |
| C10 | C11 | C17 | N18 | 0.0° | 0.2° |
| C11 | C10 | C9 | C2 | 0.3° | 0.4° |
| C11 | C10 | C9 | C16 | 179.8° | 179.7° |
| C11 | C10 | C9 | C14 | 178.9° | 179.7° |
| C11 | C10 | C16 | N18 | 0.3° | 0.2° |
| C11 | C10 | C16 | H6 | 119.0° | 119.5° |
| C11 | C10 | C16 | H7 | 118.4° | 119.1° |
| C17 | N18 | C22 | C21 | 0.2° | 0.6° |
| C17 | N18 | C16 | C10 | 0.3° | 0.2° |
| C17 | N18 | C22 | C16 | 179.8° | 180.0° |
| C17 | N18 | C22 | O23 | 179.8° | 179.5° |
| C17 | N18 | C16 | H6 | 119.0° | 119.4° |
| C17 | N18 | C16 | H7 | 118.4° | 119.1° |
| N18 | C17 | C19 | H8 | 179.5° | 180.0° |
| C3 | C2 | C9 | C10 | 179.9° | 179.4° |
| C3 | C2 | C9 | C14 | 1.1° | 0.6° |
| C2 | C9 | C10 | C14 | 178.7° | 180.0° |
| C2 | C9 | C10 | C16 | 179.5° | 180.0° |
| C2 | C9 | C14 | C15 | 112.8° | 90.0° |
| C2 | C9 | C14 | H1 | 7.9° | 150.0° |
| C2 | C9 | C14 | H2 | 126.5° | 30.0° |
| C9 | C2 | C3 | H11 | 0.2° | 0.0° |
| O29 | C24 | C21 | H9 | 120.0° | 120.4° |
| O29 | C24 | C21 | H10 | 120.0° | 120.3° |
| O29 | C24 | C21 | C22 | 154.6° | 163.8° |
| O29 | C24 | H9 | H10 | 120.0° | 119.4° |
| C24 | C21 | C22 | N18 | 179.8° | 178.7° |
| C24 | C21 | C22 | O23 | 0.6° | 1.2° |
| C21 | C24 | H9 | H10 | 120.0° | 119.4° |
| C21 | C22 | N18 | O23 | 179.6° | 179.9° |
| C21 | C22 | N18 | C16 | 180.0° | 179.4° |
| C22 | C21 | C24 | H9 | 85.3° | 43.4° |
| C22 | C21 | C24 | H10 | 34.6° | 75.9° |
| C9 | C10 | C16 | N18 | 179.9° | 180.0° |
| C10 | C9 | C14 | C15 | 68.6° | 90.0° |
| C10 | C9 | C14 | H1 | 170.7° | 30.0° |
| C10 | C9 | C14 | H2 | 52.1° | 150.0° |
| C9 | C10 | C16 | H6 | 61.2° | 60.8° |
| C9 | C10 | C16 | H7 | 61.5° | 60.7° |
| C16 | C10 | C9 | C14 | 0.9° | 0.0° |
| C10 | C16 | N18 | C22 | 179.9° | 179.8° |
| C10 | C16 | N18 | H6 | 118.7° | 119.3° |
| C10 | C16 | N18 | H7 | 118.7° | 119.3° |
| C10 | C16 | H6 | H7 | 123.7° | 121.5° |
| C9 | C14 | C15 | H1 | 120.7° | 120.0° |
| C9 | C14 | C15 | H2 | 120.7° | 120.0° |
| C9 | C14 | H1 | H2 | 117.7° | 120.0° |
| C9 | C14 | C15 | H3 | 180.0° | 60.0° |
| C9 | C14 | C15 | H4 | 60.0° | 60.0° |
| C9 | C14 | C15 | H5 | 60.0° | 180.0° |
| C22 | N18 | C16 | H6 | 61.2° | 60.6° |
| C22 | N18 | C16 | H7 | 61.4° | 60.9° |
| C16 | N18 | C22 | O23 | 0.4° | 0.5° |
| N18 | C16 | H6 | H7 | 123.7° | 121.5° |
| C15 | C14 | H1 | H2 | 117.7° | 120.0° |
| C14 | C15 | H3 | H4 | 120.0° | 120.0° |
| C14 | C15 | H3 | H5 | 120.0° | 120.1° |
| C14 | C15 | H4 | H5 | 120.0° | 120.0° |
| H1 | C14 | C15 | H3 | 59.3° | 60.0° |
| H1 | C14 | C15 | H4 | 179.3° | 180.0° |
| H1 | C14 | C15 | H5 | 60.7° | 60.1° |
| H2 | C14 | C15 | H3 | 59.2° | 180.0° |
| H2 | C14 | C15 | H4 | 60.7° | 60.0° |
| H2 | C14 | C15 | H5 | 179.3° | 60.0° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H12 | C5 | C6 | H13 | 0.1° | 0.1° |
| H14 | C7 | C8 | H16 | 59.6° | 180.0° |
| H14 | C7 | C8 | H17 | 60.4° | 60.1° |
| H14 | C7 | C8 | H18 | 179.6° | 60.0° |
| H15 | C7 | C8 | H16 | 59.6° | 60.0° |
| H15 | C7 | C8 | H17 | 179.6° | 180.0° |
| H15 | C7 | C8 | H18 | 60.4° | 60.0° |
| H16 | C8 | H17 | H18 | 120.0° | 120.0° |
