R4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| F1 | C3 | sing | 1.35Å | 1.36Å | |
| N7 | C15 | sing | 1.35Å | 1.34Å | |
| N7 | C12 | sing | 1.47Å | 1.46Å | |
| C15 | O2 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.54Å | 1.50Å | |
| C11 | N6 | sing | 1.50Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.47Å | Aromatic |
| C12 | C14 | sing | 1.57Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C4 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | C2 | sing | 1.39Å | 1.40Å | |
| N6 | C10 | sing | 1.49Å | 1.46Å | |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C10 | sing | 1.54Å | 1.52Å | |
| N1 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N5 | sing | 1.39Å | 1.38Å | |
| N5 | C5 | sing | 1.41Å | 1.42Å | |
| C5 | C7 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N4 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| O1 | C9 | sing | 1.43Å | 1.40Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 60.7° | 60.0° |
| C17 | C16 | C18 | 58.7° | 60.0° |
| C17 | C16 | C15 | 117.6° | 117.5° |
| C17 | C16 | H12 | 116.9° | 117.6° |
| C16 | C17 | H21 | 119.9° | 117.5° |
| C16 | C17 | H22 | 119.9° | 117.5° |
| C17 | C18 | C16 | 60.7° | 60.0° |
| C17 | C18 | H10 | 119.9° | 117.5° |
| C17 | C18 | H11 | 119.9° | 117.5° |
| C18 | C17 | H21 | 119.9° | 117.5° |
| C18 | C17 | H22 | 119.9° | 117.5° |
| C18 | C16 | C15 | 117.5° | 117.5° |
| C16 | C18 | H10 | 119.9° | 117.6° |
| C16 | C18 | H11 | 119.9° | 117.5° |
| C18 | C16 | H12 | 116.8° | 117.5° |
| C16 | C15 | N7 | 114.6° | 120.0° |
| C16 | C15 | O2 | 122.0° | 120.0° |
| C15 | C16 | H12 | 116.8° | 115.5° |
| F1 | C3 | C4 | 119.2° | 120.8° |
| F1 | C3 | C2 | 124.2° | 120.7° |
| C15 | N7 | C12 | 122.8° | 120.0° |
| N7 | C15 | O2 | 123.4° | 120.0° |
| C15 | N7 | H20 | 118.6° | 120.0° |
| N7 | C12 | C11 | 117.1° | 117.6° |
| N7 | C12 | C14 | 122.2° | 119.8° |
| N7 | C12 | C13 | 121.4° | 123.0° |
| C12 | N7 | H20 | 118.6° | 120.0° |
| C12 | C11 | N6 | 105.8° | 104.0° |
| C11 | C12 | C14 | 114.6° | 118.1° |
| C11 | C12 | C13 | 108.9° | 105.4° |
| C12 | C11 | H16 | 110.4° | 110.4° |
| C12 | C11 | H17 | 110.4° | 110.4° |
| C11 | N6 | C2 | 121.8° | 110.9° |
| C11 | N6 | C10 | 110.4° | 104.2° |
| N6 | C11 | H16 | 110.4° | 110.2° |
| N6 | C11 | H17 | 110.4° | 111.2° |
| C4 | C3 | C2 | 116.7° | 118.5° |
| C3 | C4 | N2 | 123.2° | 119.3° |
| C3 | C4 | H1 | 118.4° | 120.4° |
| C3 | C2 | N6 | 124.9° | 120.5° |
| C3 | C2 | N1 | 118.2° | 119.0° |
| C14 | C12 | C13 | 59.8° | 58.9° |
| C12 | C14 | C13 | 60.1° | 59.7° |
| C12 | C14 | H18 | 120.0° | 117.4° |
| C12 | C14 | H19 | 120.0° | 117.5° |
| C12 | C13 | C14 | 60.2° | 61.4° |
| C12 | C13 | C10 | 106.7° | 105.1° |
| C12 | C13 | H6 | 119.2° | 121.7° |
| C4 | N2 | C1 | 115.8° | 120.9° |
| N2 | C4 | H1 | 118.4° | 120.4° |
| C2 | N6 | C10 | 121.5° | 111.0° |
| N6 | C2 | N1 | 116.9° | 120.5° |
| N6 | C10 | C13 | 108.1° | 104.6° |
| N6 | C10 | H14 | 109.8° | 110.4° |
| N6 | C10 | H15 | 109.8° | 110.4° |
| C2 | N1 | C1 | 119.0° | 120.6° |
| C14 | C13 | C10 | 117.2° | 118.1° |
| C14 | C13 | H6 | 119.3° | 119.5° |
| C13 | C14 | H18 | 120.0° | 117.7° |
| C13 | C14 | H19 | 120.0° | 117.7° |
| N2 | C1 | N1 | 127.1° | 121.7° |
| N2 | C1 | N5 | 113.3° | 119.2° |
| C10 | C13 | H6 | 119.2° | 117.6° |
| C13 | C10 | H14 | 109.8° | 110.4° |
| C13 | C10 | H15 | 109.8° | 110.4° |
| N1 | C1 | N5 | 119.0° | 119.1° |
| C1 | N5 | C5 | 130.5° | 120.0° |
| C1 | N5 | H9 | 114.7° | 120.0° |
| N5 | C5 | C7 | 126.7° | 126.1° |
| N5 | C5 | C6 | 129.6° | 126.1° |
| C5 | N5 | H9 | 114.8° | 120.0° |
| C7 | C5 | C6 | 103.7° | 107.8° |
| C5 | C7 | N4 | 106.9° | 107.6° |
| C5 | C7 | H2 | 126.5° | 126.2° |
| C5 | C6 | N3 | 109.8° | 108.3° |
| C5 | C6 | H3 | 125.1° | 125.8° |
| C7 | N4 | N3 | 111.6° | 107.8° |
| C7 | N4 | C8 | 127.6° | 126.1° |
| N4 | C7 | H2 | 126.5° | 126.2° |
| C6 | N3 | N4 | 108.0° | 108.4° |
| N3 | C6 | H3 | 125.1° | 125.9° |
| N3 | N4 | C8 | 120.7° | 126.1° |
| N4 | C8 | C9 | 110.3° | 109.5° |
| N4 | C8 | H7 | 109.3° | 109.5° |
| N4 | C8 | H8 | 109.3° | 109.4° |
| C8 | C9 | O1 | 109.6° | 109.5° |
| C8 | C9 | H4 | 109.4° | 109.5° |
| C8 | C9 | H5 | 109.4° | 109.5° |
| C9 | C8 | H7 | 109.3° | 109.5° |
| C9 | C8 | H8 | 109.3° | 109.5° |
| O1 | C9 | H4 | 109.5° | 109.4° |
| O1 | C9 | H5 | 109.5° | 109.4° |
| C9 | O1 | H13 | 109.5° | 114.0° |
| H4 | C9 | H5 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.4° | 115.5° |
| H14 | C10 | H15 | 109.5° | 110.5° |
| H16 | C11 | H17 | 109.5° | 110.5° |
| H18 | C14 | H19 | 109.5° | 115.5° |
| H21 | C17 | H22 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H21 | 109.6° | 107.5° |
| C16 | C17 | C18 | H22 | 109.7° | 107.5° |
| C17 | C16 | C18 | C15 | 107.1° | 107.5° |
| C17 | C16 | C18 | H12 | 106.5° | 107.6° |
| C17 | C16 | C15 | H12 | 146.6° | 145.8° |
| C17 | C16 | C15 | N7 | 160.4° | 111.3° |
| C17 | C16 | C15 | O2 | 19.4° | 68.6° |
| C16 | C17 | C18 | H10 | 109.7° | 107.6° |
| C16 | C17 | C18 | H11 | 109.7° | 107.5° |
| C16 | C17 | H21 | H22 | 144.4° | 145.8° |
| C17 | C18 | H10 | H11 | 144.4° | 145.6° |
| C18 | C17 | H21 | H22 | 144.4° | 145.7° |
| C18 | C16 | C15 | H12 | 146.4° | 145.6° |
| C18 | C16 | C15 | N7 | 132.5° | 180.0° |
| C18 | C16 | C15 | O2 | 47.7° | 0.0° |
| C16 | C18 | H10 | H11 | 144.4° | 145.8° |
| C16 | C15 | N7 | O2 | 179.8° | 179.9° |
| C16 | C15 | N7 | C12 | 174.8° | 180.0° |
| C15 | C16 | C18 | H10 | 143.3° | 0.1° |
| C15 | C16 | C18 | H11 | 2.6° | 145.0° |
| C16 | C15 | N7 | H20 | 5.2° | 0.1° |
| C15 | C16 | C17 | H21 | 143.4° | 0.0° |
| C15 | C16 | C17 | H22 | 2.7° | 145.1° |
| F1 | C3 | C4 | C2 | 179.8° | 179.5° |
| F1 | C3 | C4 | N2 | 179.4° | 180.0° |
| F1 | C3 | C2 | N6 | 3.9° | 0.2° |
| F1 | C3 | C2 | N1 | 178.2° | 180.0° |
| F1 | C3 | C4 | H1 | 0.5° | 0.3° |
| C15 | N7 | C12 | H20 | 180.0° | 180.0° |
| C15 | N7 | C12 | C11 | 88.0° | 45.2° |
| C15 | N7 | C12 | C14 | 121.2° | 110.4° |
| C15 | N7 | C12 | C13 | 49.5° | 179.4° |
| N7 | C15 | C16 | H12 | 13.9° | 34.4° |
| C12 | N7 | C15 | O2 | 5.4° | 0.0° |
| N7 | C12 | C11 | C14 | 153.0° | 156.1° |
| N7 | C12 | C11 | C13 | 142.4° | 141.3° |
| N7 | C12 | C11 | N6 | 138.3° | 117.3° |
| N7 | C12 | C14 | C13 | 110.2° | 112.8° |
| N7 | C12 | C13 | C10 | 136.2° | 138.4° |
| N7 | C12 | C13 | H6 | 2.5° | 1.4° |
| N7 | C12 | C11 | H16 | 18.9° | 124.5° |
| N7 | C12 | C11 | H17 | 102.3° | 2.1° |
| N7 | C12 | C14 | H18 | 140.3° | 5.2° |
| N7 | C12 | C14 | H19 | 0.7° | 139.6° |
| O2 | C15 | C16 | H12 | 165.9° | 145.6° |
| O2 | C15 | N7 | H20 | 174.6° | 180.0° |
| C12 | C11 | N6 | H16 | 119.4° | 118.3° |
| C12 | C11 | N6 | H17 | 119.4° | 118.8° |
| C11 | C12 | C14 | C13 | 98.4° | 91.7° |
| C12 | C11 | N6 | C2 | 154.9° | 159.1° |
| C12 | C11 | N6 | C10 | 2.4° | 39.6° |
| C11 | C12 | C13 | C10 | 4.3° | 0.3° |
| C11 | C12 | C13 | H6 | 143.0° | 137.3° |
| C12 | C11 | H16 | H17 | 121.7° | 122.4° |
| C11 | C12 | C14 | H18 | 11.1° | 160.7° |
| C11 | C12 | C14 | H19 | 152.2° | 15.9° |
| C11 | C12 | N7 | H20 | 92.0° | 134.7° |
| C11 | N6 | C2 | C3 | 10.5° | 175.4° |
| N6 | C11 | C12 | C14 | 68.7° | 86.7° |
| N6 | C11 | C12 | C13 | 4.1° | 24.1° |
| C11 | N6 | C2 | C10 | 149.4° | 115.4° |
| C11 | N6 | C2 | N1 | 167.4° | 4.8° |
| C11 | N6 | C10 | C13 | 0.2° | 39.6° |
| C11 | N6 | C10 | H14 | 119.6° | 79.1° |
| C11 | N6 | C10 | H15 | 120.0° | 158.4° |
| N6 | C11 | H16 | H17 | 121.7° | 123.3° |
| C3 | C4 | N2 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | N6 | 176.3° | 179.7° |
| C4 | C3 | C2 | N1 | 1.6° | 0.5° |
| C3 | C4 | N2 | C1 | 1.2° | 0.3° |
| C2 | C3 | C4 | N2 | 0.4° | 0.5° |
| C3 | C2 | N6 | N1 | 177.9° | 179.8° |
| C3 | C2 | N6 | C10 | 159.9° | 60.1° |
| C3 | C2 | N1 | C1 | 1.3° | 0.2° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C12 | C14 | C13 | H18 | 109.5° | 107.2° |
| C12 | C14 | C13 | H19 | 109.5° | 107.2° |
| C14 | C12 | C13 | C10 | 112.3° | 114.2° |
| C14 | C12 | C13 | H6 | 109.0° | 108.9° |
| C14 | C12 | C11 | H16 | 171.9° | 31.5° |
| C14 | C12 | C11 | H17 | 50.7° | 154.0° |
| C12 | C14 | H18 | H19 | 144.7° | 145.5° |
| C14 | C12 | N7 | H20 | 58.8° | 69.6° |
| C12 | C13 | C10 | N6 | 2.7° | 23.8° |
| C12 | C13 | C10 | H6 | 138.7° | 139.1° |
| C12 | C13 | C10 | H14 | 117.1° | 94.9° |
| C12 | C13 | C10 | H15 | 122.5° | 142.6° |
| C13 | C12 | C11 | H16 | 123.5° | 94.1° |
| C13 | C12 | C11 | H17 | 115.3° | 143.4° |
| C13 | C12 | N7 | H20 | 130.5° | 0.6° |
| C4 | N2 | C1 | N1 | 1.7° | 0.0° |
| C4 | N2 | C1 | N5 | 168.9° | 179.9° |
| C2 | N6 | C10 | C13 | 152.4° | 159.0° |
| N6 | C2 | N1 | C1 | 176.8° | 180.0° |
| C2 | N6 | C10 | H14 | 87.9° | 40.3° |
| C2 | N6 | C10 | H15 | 32.6° | 82.2° |
| C2 | N6 | C11 | H16 | 85.8° | 40.8° |
| C2 | N6 | C11 | H17 | 35.4° | 82.0° |
| C10 | N6 | C2 | N1 | 18.0° | 120.1° |
| N6 | C10 | C13 | C14 | 61.9° | 89.2° |
| N6 | C10 | C13 | H14 | 119.8° | 118.8° |
| N6 | C10 | C13 | H15 | 119.8° | 118.8° |
| N6 | C10 | C13 | H6 | 141.4° | 115.3° |
| N6 | C10 | H14 | H15 | 120.7° | 122.4° |
| C10 | N6 | C11 | H16 | 121.8° | 78.7° |
| C10 | N6 | C11 | H17 | 117.0° | 158.5° |
| C2 | N1 | C1 | N2 | 0.4° | 0.0° |
| C2 | N1 | C1 | N5 | 169.7° | 180.0° |
| C14 | C13 | C10 | H6 | 156.7° | 155.6° |
| C14 | C13 | C10 | H14 | 178.4° | 29.6° |
| C14 | C13 | C10 | H15 | 57.9° | 152.1° |
| C13 | C14 | H18 | H19 | 144.7° | 146.3° |
| N2 | C1 | N1 | N5 | 170.1° | 180.0° |
| N2 | C1 | N5 | C5 | 164.7° | 0.0° |
| C1 | N2 | C4 | H1 | 178.8° | 180.0° |
| N2 | C1 | N5 | H9 | 15.3° | 180.0° |
| C13 | C10 | H14 | H15 | 120.6° | 122.4° |
| C10 | C13 | C14 | H18 | 15.0° | 160.2° |
| C10 | C13 | C14 | H19 | 156.0° | 14.7° |
| N1 | C1 | N5 | C5 | 6.7° | 180.0° |
| N1 | C1 | N5 | H9 | 173.3° | 0.0° |
| C1 | N5 | C5 | H9 | 180.0° | 180.0° |
| C1 | N5 | C5 | C7 | 4.8° | 180.0° |
| C1 | N5 | C5 | C6 | 176.5° | 0.1° |
| N5 | C5 | C7 | C6 | 178.9° | 179.9° |
| N5 | C5 | C7 | N4 | 178.8° | 180.0° |
| N5 | C5 | C6 | N3 | 179.6° | 180.0° |
| N5 | C5 | C7 | H2 | 1.2° | 0.0° |
| N5 | C5 | C6 | H3 | 0.4° | 0.1° |
| C5 | C7 | N4 | H2 | 180.0° | 180.0° |
| C7 | C5 | C6 | N3 | 0.7° | 0.0° |
| C5 | C7 | N4 | N3 | 0.9° | 0.0° |
| C5 | C7 | N4 | C8 | 176.9° | 180.0° |
| C7 | C5 | C6 | H3 | 179.3° | 179.9° |
| C7 | C5 | N5 | H9 | 175.2° | 0.0° |
| C6 | C5 | C7 | N4 | 0.1° | 0.0° |
| C5 | C6 | N3 | H3 | 180.0° | 179.9° |
| C5 | C6 | N3 | N4 | 1.3° | 0.0° |
| C6 | C5 | C7 | H2 | 179.9° | 180.0° |
| C6 | C5 | N5 | H9 | 3.5° | 179.9° |
| C7 | N4 | N3 | C6 | 1.3° | 0.0° |
| C7 | N4 | N3 | C8 | 178.0° | 180.0° |
| C7 | N4 | C8 | C9 | 100.1° | 125.0° |
| C7 | N4 | C8 | H7 | 20.0° | 4.9° |
| C7 | N4 | C8 | H8 | 139.8° | 115.0° |
| C6 | N3 | N4 | C8 | 176.6° | 180.0° |
| N3 | N4 | C8 | C9 | 77.5° | 55.0° |
| N3 | N4 | C7 | H2 | 179.1° | 180.0° |
| N4 | N3 | C6 | H3 | 178.8° | 179.9° |
| N3 | N4 | C8 | H7 | 162.4° | 175.0° |
| N3 | N4 | C8 | H8 | 42.6° | 65.0° |
| N4 | C8 | C9 | H7 | 120.1° | 120.0° |
| N4 | C8 | C9 | H8 | 120.1° | 119.9° |
| N4 | C8 | C9 | O1 | 71.9° | 180.0° |
| C8 | N4 | C7 | H2 | 3.1° | 0.0° |
| N4 | C8 | C9 | H4 | 168.1° | 60.0° |
| N4 | C8 | C9 | H5 | 48.1° | 60.0° |
| N4 | C8 | H7 | H8 | 119.6° | 119.9° |
| C8 | C9 | O1 | H4 | 120.0° | 120.0° |
| C8 | C9 | O1 | H5 | 120.0° | 120.1° |
| C8 | C9 | H4 | H5 | 119.9° | 120.1° |
| C9 | C8 | H7 | H8 | 119.6° | 120.0° |
| C8 | C9 | O1 | H13 | 180.0° | 180.0° |
| O1 | C9 | H4 | H5 | 120.0° | 119.9° |
| O1 | C9 | C8 | H7 | 48.2° | 60.0° |
| O1 | C9 | C8 | H8 | 168.0° | 60.1° |
| H4 | C9 | C8 | H7 | 71.8° | 60.0° |
| H4 | C9 | C8 | H8 | 48.0° | 179.9° |
| H4 | C9 | O1 | H13 | 60.0° | 60.0° |
| H5 | C9 | C8 | H7 | 168.3° | 180.0° |
| H5 | C9 | C8 | H8 | 72.0° | 60.0° |
| H5 | C9 | O1 | H13 | 60.0° | 59.9° |
| H6 | C13 | C10 | H14 | 21.7° | 126.0° |
| H6 | C13 | C10 | H15 | 98.8° | 3.5° |
| H6 | C13 | C14 | H18 | 141.7° | 5.1° |
| H6 | C13 | C14 | H19 | 0.6° | 140.4° |
| H10 | C18 | C16 | H12 | 3.1° | 145.0° |
| H10 | C18 | C17 | H21 | 0.0° | 0.1° |
| H10 | C18 | C17 | H22 | 140.7° | 144.9° |
| H11 | C18 | C16 | H12 | 143.8° | 0.1° |
| H11 | C18 | C17 | H21 | 140.7° | 145.0° |
| H11 | C18 | C17 | H22 | 0.0° | 0.0° |
| H12 | C16 | C17 | H21 | 3.2° | 145.1° |
| H12 | C16 | C17 | H22 | 143.8° | 0.0° |
