RSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | O1 | sing | 1.34Å | 1.22Å | |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.54Å | 1.54Å | |
| C18 | C12 | sing | 1.53Å | 1.56Å | |
| F2 | C13 | sing | 1.40Å | 1.35Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| C12 | C16 | sing | 1.53Å | 1.56Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C14 | N4 | sing | 1.49Å | 1.46Å | |
| C11 | N4 | sing | 1.49Å | 1.47Å | |
| N4 | C10 | sing | 1.38Å | 1.35Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| N5 | C1 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C15 | O1 | 125.6° | 120.0° |
| O2 | C15 | C13 | 117.6° | 120.0° |
| O1 | C15 | C13 | 116.9° | 120.0° |
| C15 | O1 | H17 | 109.5° | 117.0° |
| C15 | C13 | F2 | 107.5° | 110.4° |
| C15 | C13 | C12 | 112.4° | 110.4° |
| C15 | C13 | C14 | 114.1° | 110.4° |
| C17 | C18 | C12 | 90.8° | 86.8° |
| C18 | C17 | C16 | 90.1° | 87.3° |
| C17 | C18 | H15 | 113.9° | 113.6° |
| C17 | C18 | H16 | 113.9° | 113.7° |
| C18 | C17 | H13 | 114.1° | 113.6° |
| C18 | C17 | H14 | 114.1° | 113.6° |
| C18 | C12 | C13 | 114.8° | 115.6° |
| C18 | C12 | C16 | 88.1° | 88.1° |
| C18 | C12 | C11 | 118.5° | 115.5° |
| C12 | C18 | H15 | 113.9° | 113.6° |
| C12 | C18 | H16 | 113.9° | 113.7° |
| F2 | C13 | C12 | 107.5° | 110.4° |
| F2 | C13 | C14 | 110.6° | 110.5° |
| C17 | C16 | C12 | 91.0° | 86.8° |
| C17 | C16 | H12 | 113.9° | 113.7° |
| C17 | C16 | H11 | 113.9° | 113.7° |
| C16 | C17 | H13 | 114.1° | 113.6° |
| C16 | C17 | H14 | 114.1° | 113.6° |
| C12 | C13 | C14 | 104.4° | 104.6° |
| C13 | C12 | C16 | 119.2° | 115.6° |
| C13 | C12 | C11 | 102.4° | 106.1° |
| C13 | C14 | N4 | 103.3° | 104.6° |
| C13 | C14 | H10 | 111.0° | 110.4° |
| C13 | C14 | H9 | 111.0° | 110.5° |
| C16 | C12 | C11 | 114.7° | 115.6° |
| C12 | C16 | H12 | 113.9° | 113.6° |
| C12 | C16 | H11 | 113.9° | 113.8° |
| C12 | C11 | N4 | 103.4° | 104.3° |
| C12 | C11 | H8 | 111.0° | 110.5° |
| C12 | C11 | H7 | 111.0° | 110.5° |
| C14 | N4 | C11 | 112.5° | 104.4° |
| C14 | N4 | C10 | 126.7° | 111.0° |
| N4 | C14 | H10 | 111.0° | 110.4° |
| N4 | C14 | H9 | 111.0° | 110.4° |
| C11 | N4 | C10 | 120.7° | 111.0° |
| N4 | C11 | H8 | 111.0° | 110.5° |
| N4 | C11 | H7 | 110.9° | 110.4° |
| N4 | C10 | N5 | 113.3° | 120.7° |
| N4 | C10 | C3 | 127.8° | 120.7° |
| C8 | C9 | C4 | 120.1° | 119.8° |
| C9 | C8 | C7 | 120.4° | 120.3° |
| C8 | C9 | H6 | 119.9° | 120.1° |
| C9 | C8 | H5 | 119.8° | 119.9° |
| C9 | C4 | C3 | 136.2° | 133.7° |
| C9 | C4 | C5 | 117.5° | 120.0° |
| C4 | C9 | H6 | 120.0° | 120.1° |
| C8 | C7 | F1 | 118.7° | 119.8° |
| C8 | C7 | C6 | 122.0° | 120.5° |
| C7 | C8 | H5 | 119.8° | 119.9° |
| N5 | C10 | C3 | 118.9° | 118.5° |
| C10 | N5 | C1 | 120.3° | 120.9° |
| C10 | C3 | C4 | 139.2° | 134.5° |
| C10 | C3 | C2 | 115.2° | 118.9° |
| C3 | C4 | C5 | 106.3° | 106.2° |
| C4 | C3 | C2 | 105.6° | 106.6° |
| C4 | C5 | C6 | 122.3° | 119.4° |
| C4 | C5 | N3 | 109.0° | 108.3° |
| N5 | C1 | N1 | 116.4° | 118.8° |
| N5 | C1 | N2 | 126.1° | 122.4° |
| C3 | C2 | N3 | 109.3° | 108.4° |
| C3 | C2 | N2 | 125.5° | 118.5° |
| F1 | C7 | C6 | 119.3° | 119.8° |
| C7 | C6 | C5 | 117.7° | 120.0° |
| C7 | C6 | H4 | 121.2° | 119.9° |
| C6 | C5 | N3 | 128.6° | 132.3° |
| C5 | C6 | H4 | 121.2° | 120.0° |
| C5 | N3 | C2 | 109.7° | 110.4° |
| C5 | N3 | H3 | 125.2° | 124.8° |
| N1 | C1 | N2 | 117.5° | 118.8° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.4° | 120.0° |
| C1 | N2 | C2 | 114.1° | 120.8° |
| N3 | C2 | N2 | 125.2° | 133.0° |
| C2 | N3 | H3 | 125.1° | 124.8° |
| H15 | C18 | H16 | 109.5° | 112.9° |
| H2 | N1 | H1 | 109.5° | 120.0° |
| H12 | C16 | H11 | 109.5° | 112.9° |
| H13 | C17 | H14 | 109.5° | 112.8° |
| H10 | C14 | H9 | 109.5° | 110.4° |
| H8 | C11 | H7 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C15 | O1 | C13 | 178.5° | 180.0° |
| O2 | C15 | C13 | F2 | 20.4° | 153.6° |
| O2 | C15 | C13 | C12 | 97.7° | 84.1° |
| O2 | C15 | C13 | C14 | 143.6° | 31.1° |
| O2 | C15 | O1 | H17 | 0.0° | 0.0° |
| O1 | C15 | C13 | F2 | 160.9° | 26.4° |
| O1 | C15 | C13 | C12 | 80.9° | 96.0° |
| O1 | C15 | C13 | C14 | 37.8° | 148.8° |
| C15 | C13 | C12 | C18 | 69.3° | 111.5° |
| C15 | C13 | F2 | C12 | 121.2° | 122.3° |
| C15 | C13 | F2 | C14 | 125.3° | 122.4° |
| C15 | C13 | C12 | C14 | 124.3° | 118.8° |
| C15 | C13 | C12 | C16 | 33.1° | 10.6° |
| C15 | C13 | C12 | C11 | 160.9° | 119.0° |
| C15 | C13 | C14 | N4 | 147.9° | 142.4° |
| C15 | C13 | C14 | H10 | 28.9° | 23.7° |
| C15 | C13 | C14 | H9 | 93.1° | 98.7° |
| C13 | C15 | O1 | H17 | 178.5° | 180.0° |
| C17 | C18 | C12 | H15 | 116.7° | 114.4° |
| C17 | C18 | C12 | H16 | 116.7° | 114.5° |
| C18 | C17 | C16 | H13 | 116.6° | 114.6° |
| C18 | C17 | C16 | H14 | 116.6° | 114.6° |
| C17 | C18 | C12 | C13 | 122.9° | 142.5° |
| C17 | C18 | C12 | C16 | 1.4° | 24.9° |
| C17 | C18 | C12 | C11 | 115.8° | 92.7° |
| C17 | C18 | H15 | H16 | 128.8° | 131.4° |
| C18 | C17 | C16 | H12 | 118.2° | 139.1° |
| C18 | C17 | C16 | H11 | 115.4° | 89.9° |
| C18 | C17 | H13 | H14 | 129.2° | 131.1° |
| C18 | C12 | C13 | F2 | 48.8° | 10.9° |
| C18 | C12 | C13 | C16 | 102.5° | 100.9° |
| C18 | C12 | C13 | C11 | 129.8° | 129.5° |
| C18 | C12 | C13 | C14 | 166.4° | 129.8° |
| C18 | C12 | C16 | C11 | 120.7° | 117.5° |
| C18 | C12 | C11 | N4 | 161.6° | 106.4° |
| C12 | C18 | H15 | H16 | 128.9° | 131.4° |
| C18 | C12 | C16 | H12 | 118.2° | 139.3° |
| C18 | C12 | C16 | H11 | 115.4° | 89.6° |
| C12 | C18 | C17 | H13 | 115.2° | 90.0° |
| C12 | C18 | C17 | H14 | 118.0° | 139.3° |
| C18 | C12 | C11 | H8 | 42.6° | 12.4° |
| C18 | C12 | C11 | H7 | 79.4° | 134.9° |
| F2 | C13 | C12 | C14 | 117.6° | 118.9° |
| F2 | C13 | C12 | C16 | 151.3° | 111.8° |
| F2 | C13 | C12 | C11 | 80.9° | 118.6° |
| F2 | C13 | C14 | N4 | 90.6° | 95.2° |
| F2 | C13 | C14 | H10 | 150.4° | 146.1° |
| F2 | C13 | C14 | H9 | 28.4° | 23.7° |
| C17 | C16 | C12 | C13 | 118.9° | 142.5° |
| C17 | C16 | C12 | H12 | 116.8° | 114.4° |
| C17 | C16 | C12 | H11 | 116.8° | 114.5° |
| C17 | C16 | C12 | C11 | 119.3° | 92.6° |
| C16 | C17 | C18 | H15 | 115.3° | 89.7° |
| C16 | C17 | C18 | H16 | 118.1° | 139.2° |
| C17 | C16 | H12 | H11 | 128.7° | 131.4° |
| C16 | C17 | H13 | H14 | 129.2° | 131.2° |
| C13 | C12 | C16 | C11 | 121.8° | 124.8° |
| C12 | C13 | C14 | N4 | 24.8° | 23.7° |
| C13 | C12 | C11 | N4 | 34.2° | 23.2° |
| C13 | C12 | C18 | H15 | 6.2° | 28.1° |
| C13 | C12 | C18 | H16 | 120.4° | 102.9° |
| C13 | C12 | C16 | H12 | 124.4° | 103.0° |
| C13 | C12 | C16 | H11 | 2.1° | 28.0° |
| C12 | C13 | C14 | H10 | 94.2° | 95.1° |
| C12 | C13 | C14 | H9 | 143.8° | 142.5° |
| C13 | C12 | C11 | H8 | 84.8° | 141.9° |
| C13 | C12 | C11 | H7 | 153.2° | 95.5° |
| C14 | C13 | C12 | C16 | 91.1° | 129.3° |
| C14 | C13 | C12 | C11 | 36.7° | 0.3° |
| C13 | C14 | N4 | H10 | 119.0° | 118.8° |
| C13 | C14 | N4 | H9 | 119.0° | 118.9° |
| C13 | C14 | N4 | C11 | 3.1° | 38.9° |
| C13 | C14 | N4 | C10 | 176.0° | 158.6° |
| C13 | C14 | H10 | H9 | 122.8° | 122.4° |
| C16 | C12 | C11 | N4 | 96.4° | 152.8° |
| C16 | C12 | C18 | H15 | 115.3° | 89.6° |
| C16 | C12 | C18 | H16 | 118.1° | 139.4° |
| C12 | C16 | H12 | H11 | 128.7° | 131.5° |
| C12 | C16 | C17 | H13 | 115.2° | 89.9° |
| C12 | C16 | C17 | H14 | 118.0° | 139.3° |
| C16 | C12 | C11 | H8 | 144.5° | 88.5° |
| C16 | C12 | C11 | H7 | 22.6° | 34.1° |
| C12 | C11 | N4 | C14 | 19.8° | 38.6° |
| C12 | C11 | N4 | H8 | 119.0° | 118.7° |
| C12 | C11 | N4 | H7 | 119.0° | 118.7° |
| C12 | C11 | N4 | C10 | 161.0° | 158.2° |
| C11 | C12 | C18 | H15 | 127.5° | 152.8° |
| C11 | C12 | C18 | H16 | 0.9° | 21.8° |
| C11 | C12 | C16 | H12 | 2.5° | 21.8° |
| C11 | C12 | C16 | H11 | 124.0° | 152.9° |
| C12 | C11 | H8 | H7 | 122.9° | 122.5° |
| C14 | N4 | C11 | C10 | 179.2° | 119.7° |
| C14 | N4 | C10 | N5 | 171.2° | 57.9° |
| C14 | N4 | C10 | C3 | 8.4° | 121.9° |
| N4 | C14 | H10 | H9 | 122.9° | 122.4° |
| C14 | N4 | C11 | H8 | 99.2° | 157.3° |
| C14 | N4 | C11 | H7 | 138.9° | 80.2° |
| C11 | N4 | C10 | N5 | 7.9° | 57.8° |
| C11 | N4 | C10 | C3 | 172.6° | 122.4° |
| C11 | N4 | C14 | H10 | 115.9° | 79.9° |
| C11 | N4 | C14 | H9 | 122.1° | 157.8° |
| N4 | C11 | H8 | H7 | 122.8° | 122.5° |
| N4 | C10 | N5 | C3 | 179.6° | 179.7° |
| N4 | C10 | C3 | C4 | 0.1° | 0.2° |
| N4 | C10 | N5 | C1 | 179.4° | 179.8° |
| N4 | C10 | C3 | C2 | 179.8° | 179.7° |
| C10 | N4 | C14 | H10 | 65.0° | 39.8° |
| C10 | N4 | C14 | H9 | 57.0° | 82.5° |
| C10 | N4 | C11 | H8 | 80.0° | 83.0° |
| C10 | N4 | C11 | H7 | 42.0° | 39.5° |
| C8 | C9 | C4 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C4 | C3 | 179.2° | 180.0° |
| C8 | C9 | C4 | C5 | 0.4° | 0.0° |
| C9 | C8 | C7 | F1 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C4 | C3 | C10 | 1.0° | 0.0° |
| C9 | C4 | C3 | C5 | 178.9° | 180.0° |
| C9 | C4 | C3 | C2 | 179.2° | 180.0° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C9 | C4 | C5 | N3 | 179.5° | 180.0° |
| C4 | C9 | C8 | H5 | 179.6° | 180.0° |
| C8 | C7 | F1 | C6 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| N5 | C10 | C3 | C4 | 179.6° | 180.0° |
| N5 | C10 | C3 | C2 | 0.6° | 0.0° |
| C10 | N5 | C1 | N1 | 179.3° | 180.0° |
| C10 | N5 | C1 | N2 | 0.8° | 0.2° |
| C10 | C3 | C4 | C2 | 179.7° | 180.0° |
| C10 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | C10 | N5 | C1 | 0.9° | 0.1° |
| C10 | C3 | C2 | N3 | 180.0° | 180.0° |
| C10 | C3 | C2 | N2 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 179.3° | 180.0° |
| C3 | C4 | C5 | N3 | 0.4° | 0.0° |
| C4 | C3 | C2 | N3 | 0.2° | 0.0° |
| C4 | C3 | C2 | N2 | 180.0° | 180.0° |
| C3 | C4 | C9 | H6 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | N3 | 179.6° | 180.0° |
| C4 | C5 | N3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C9 | H6 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | N3 | H3 | 179.8° | 180.0° |
| N5 | C1 | N1 | N2 | 178.6° | 179.9° |
| N5 | C1 | N2 | C2 | 0.4° | 0.1° |
| N5 | C1 | N1 | H2 | 0.0° | 179.9° |
| N5 | C1 | N1 | H1 | 120.0° | 0.1° |
| C3 | C2 | N3 | C5 | 0.1° | 0.0° |
| C3 | C2 | N2 | C1 | 0.1° | 0.0° |
| C3 | C2 | N3 | N2 | 179.8° | 180.0° |
| C3 | C2 | N3 | H3 | 180.0° | 180.0° |
| F1 | C7 | C6 | C5 | 179.8° | 180.0° |
| F1 | C7 | C8 | H5 | 0.0° | 0.0° |
| F1 | C7 | C6 | H4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | N3 | 179.6° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| C6 | C5 | N3 | C2 | 179.4° | 180.0° |
| C6 | C5 | N3 | H3 | 0.6° | 0.0° |
| C5 | N3 | C2 | H3 | 180.0° | 180.0° |
| C5 | N3 | C2 | N2 | 179.8° | 180.0° |
| N3 | C5 | C6 | H4 | 0.4° | 0.1° |
| N1 | C1 | N2 | C2 | 178.8° | 180.0° |
| C1 | N1 | H2 | H1 | 120.0° | 180.0° |
| C1 | N2 | C2 | N3 | 179.9° | 179.9° |
| N2 | C1 | N1 | H2 | 178.6° | 0.0° |
| N2 | C1 | N1 | H1 | 61.4° | 180.0° |
| N2 | C2 | N3 | H3 | 0.2° | 0.1° |
| H15 | C18 | C17 | H13 | 128.1° | 155.6° |
| H15 | C18 | C17 | H14 | 1.3° | 24.9° |
| H16 | C18 | C17 | H13 | 1.5° | 24.5° |
| H16 | C18 | C17 | H14 | 125.3° | 106.2° |
| H12 | C16 | C17 | H13 | 1.6° | 24.5° |
| H12 | C16 | C17 | H14 | 125.3° | 106.3° |
| H11 | C16 | C17 | H13 | 128.0° | 155.5° |
| H11 | C16 | C17 | H14 | 1.2° | 24.7° |
| H6 | C9 | C8 | H5 | 0.4° | 0.0° |
