X5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C03 | doub | 1.22Å | 1.20Å | |
| C03 | C05 | sing | 1.46Å | 1.53Å | |
| C03 | O02 | sing | 1.35Å | 1.40Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| C05 | C06 | doub | 1.35Å | 1.33Å | |
| O21 | C20 | doub | 1.22Å | 1.18Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| N22 | C20 | sing | 1.35Å | 1.32Å | |
| N22 | C07 | sing | 1.38Å | 1.34Å | |
| C20 | C09 | sing | 1.47Å | 1.37Å | |
| C07 | C06 | sing | 1.47Å | 1.53Å | |
| C07 | N08 | doub | 1.31Å | 1.34Å | |
| C09 | C10 | doub | 1.38Å | 1.33Å | |
| C09 | N08 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.46Å | 1.53Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| F14 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.40Å | |
| C17 | F18 | sing | 1.35Å | 1.37Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| O16 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | C05 | 118.5° | 120.0° |
| O04 | C03 | O02 | 119.8° | 120.0° |
| C05 | C03 | O02 | 121.7° | 120.0° |
| C03 | C05 | C06 | 122.6° | 120.0° |
| C03 | C05 | H7 | 118.7° | 120.0° |
| C03 | O02 | C01 | 114.2° | 117.0° |
| C23 | N22 | C20 | 126.1° | 126.0° |
| C23 | N22 | C07 | 125.6° | 126.0° |
| N22 | C23 | H11 | 109.5° | 109.5° |
| N22 | C23 | H12 | 109.5° | 109.5° |
| N22 | C23 | H13 | 109.4° | 109.4° |
| C05 | C06 | C07 | 118.7° | 120.0° |
| C06 | C05 | H7 | 118.7° | 120.0° |
| C05 | C06 | H8 | 120.7° | 120.0° |
| O21 | C20 | N22 | 126.2° | 127.3° |
| O21 | C20 | C09 | 125.7° | 127.3° |
| O02 | C01 | H4 | 109.5° | 109.4° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| C20 | N22 | C07 | 108.3° | 108.0° |
| N22 | C20 | C09 | 108.1° | 105.5° |
| N22 | C07 | C06 | 124.3° | 124.6° |
| N22 | C07 | N08 | 108.4° | 110.8° |
| C20 | C09 | C10 | 123.6° | 126.9° |
| C20 | C09 | N08 | 106.8° | 106.2° |
| C06 | C07 | N08 | 127.3° | 124.6° |
| C07 | C06 | H8 | 120.6° | 120.0° |
| C07 | N08 | C09 | 108.4° | 109.5° |
| C10 | C09 | N08 | 129.5° | 126.8° |
| C09 | C10 | C11 | 125.1° | 120.1° |
| C09 | C10 | H1 | 117.5° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | C19 | 120.2° | 120.2° |
| C11 | C10 | H1 | 117.4° | 119.9° |
| C11 | C12 | C13 | 119.9° | 119.8° |
| C12 | C11 | C19 | 119.6° | 119.8° |
| C11 | C12 | H3 | 120.0° | 120.1° |
| C12 | C13 | F14 | 119.3° | 119.9° |
| C12 | C13 | C15 | 119.7° | 120.1° |
| C13 | C12 | H3 | 120.0° | 120.0° |
| C11 | C19 | C17 | 120.9° | 119.9° |
| C11 | C19 | H10 | 119.6° | 120.1° |
| F14 | C13 | C15 | 120.9° | 120.0° |
| C13 | C15 | C17 | 120.4° | 120.3° |
| C13 | C15 | O16 | 121.9° | 119.9° |
| C19 | C17 | C15 | 119.5° | 120.1° |
| C19 | C17 | F18 | 119.9° | 119.9° |
| C17 | C19 | H10 | 119.5° | 120.0° |
| C17 | C15 | O16 | 117.7° | 119.8° |
| C15 | C17 | F18 | 120.7° | 120.0° |
| C15 | O16 | H14 | 109.5° | 114.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.4° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | C05 | O02 | 177.5° | 179.9° |
| O04 | C03 | C05 | C06 | 37.3° | 0.0° |
| O04 | C03 | O02 | C01 | 170.5° | 0.1° |
| O04 | C03 | C05 | H7 | 142.7° | 180.0° |
| C03 | C05 | C06 | H7 | 180.0° | 180.0° |
| C05 | C03 | O02 | C01 | 7.0° | 180.0° |
| C03 | C05 | C06 | C07 | 177.3° | 180.0° |
| C03 | C05 | C06 | H8 | 2.7° | 0.0° |
| O02 | C03 | C05 | C06 | 145.1° | 180.0° |
| C03 | O02 | C01 | H4 | 180.0° | 180.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.1° |
| O02 | C03 | C05 | H7 | 34.8° | 0.0° |
| C23 | N22 | C20 | O21 | 0.3° | 0.1° |
| C23 | N22 | C20 | C07 | 180.0° | 180.0° |
| C23 | N22 | C20 | C09 | 179.9° | 179.8° |
| C23 | N22 | C07 | C06 | 2.1° | 0.0° |
| C23 | N22 | C07 | N08 | 179.2° | 179.7° |
| N22 | C23 | H11 | H12 | 120.0° | 120.0° |
| N22 | C23 | H11 | H13 | 120.0° | 120.0° |
| N22 | C23 | H12 | H13 | 120.0° | 120.0° |
| C05 | C06 | C07 | N22 | 143.8° | 179.8° |
| C05 | C06 | C07 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | N08 | 32.7° | 0.1° |
| O21 | C20 | N22 | C09 | 179.8° | 179.9° |
| O21 | C20 | N22 | C07 | 179.7° | 180.0° |
| O21 | C20 | C09 | C10 | 0.2° | 0.0° |
| O21 | C20 | C09 | N08 | 179.6° | 179.9° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H6 | 120.0° | 119.9° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C20 | N22 | C07 | C06 | 177.9° | 180.0° |
| C20 | N22 | C07 | N08 | 0.8° | 0.2° |
| N22 | C20 | C09 | C10 | 179.6° | 179.9° |
| N22 | C20 | C09 | N08 | 0.6° | 0.0° |
| C20 | N22 | C23 | H11 | 180.0° | 0.0° |
| C20 | N22 | C23 | H12 | 60.0° | 120.0° |
| C20 | N22 | C23 | H13 | 60.0° | 120.1° |
| C07 | N22 | C20 | C09 | 0.2° | 0.1° |
| N22 | C07 | C06 | N08 | 176.5° | 179.7° |
| N22 | C07 | N08 | C09 | 1.2° | 0.2° |
| N22 | C07 | C06 | H8 | 36.2° | 0.3° |
| C07 | N22 | C23 | H11 | 0.0° | 180.0° |
| C07 | N22 | C23 | H12 | 120.0° | 60.0° |
| C07 | N22 | C23 | H13 | 120.0° | 60.0° |
| C20 | C09 | N08 | C07 | 1.1° | 0.1° |
| C20 | C09 | C10 | N08 | 179.8° | 179.9° |
| C20 | C09 | C10 | C11 | 177.1° | 174.7° |
| C20 | C09 | C10 | H1 | 2.9° | 5.5° |
| C06 | C07 | N08 | C09 | 178.2° | 180.0° |
| C07 | C06 | C05 | H7 | 2.8° | 0.0° |
| C07 | N08 | C09 | C10 | 179.1° | 179.9° |
| N08 | C07 | C06 | H8 | 147.3° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 176.4° | 6.1° |
| C09 | C10 | C11 | C19 | 3.6° | 174.0° |
| N08 | C09 | C10 | C11 | 2.7° | 5.2° |
| N08 | C09 | C10 | H1 | 177.4° | 174.6° |
| C10 | C11 | C12 | C19 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C19 | C17 | 179.5° | 180.0° |
| C10 | C11 | C12 | H3 | 0.1° | 0.0° |
| C10 | C11 | C19 | H10 | 0.5° | 0.1° |
| C11 | C12 | C13 | H3 | 180.0° | 180.0° |
| C11 | C12 | C13 | F14 | 179.8° | 180.0° |
| C11 | C12 | C13 | C15 | 0.4° | 0.0° |
| C12 | C11 | C19 | C17 | 0.6° | 0.1° |
| C12 | C11 | C10 | H1 | 3.5° | 173.8° |
| C12 | C11 | C19 | H10 | 179.4° | 179.9° |
| C13 | C12 | C11 | C19 | 0.1° | 0.0° |
| C12 | C13 | F14 | C15 | 179.3° | 179.9° |
| C12 | C13 | C15 | C17 | 0.1° | 0.0° |
| C12 | C13 | C15 | O16 | 179.9° | 179.8° |
| C11 | C19 | C17 | H10 | 180.0° | 179.9° |
| C11 | C19 | C17 | C15 | 0.9° | 0.1° |
| C11 | C19 | C17 | F18 | 179.9° | 179.7° |
| C19 | C11 | C10 | H1 | 176.4° | 6.2° |
| C19 | C11 | C12 | H3 | 179.9° | 180.0° |
| F14 | C13 | C15 | C17 | 179.5° | 179.9° |
| F14 | C13 | C15 | O16 | 0.7° | 0.3° |
| F14 | C13 | C12 | H3 | 0.2° | 0.0° |
| C13 | C15 | C17 | C19 | 0.5° | 0.1° |
| C13 | C15 | C17 | O16 | 179.8° | 179.8° |
| C13 | C15 | C17 | F18 | 179.6° | 179.7° |
| C15 | C13 | C12 | H3 | 179.6° | 180.0° |
| C13 | C15 | O16 | H14 | 180.0° | 89.7° |
| C19 | C17 | C15 | F18 | 179.1° | 179.6° |
| C19 | C17 | C15 | O16 | 179.3° | 179.7° |
| C15 | C17 | C19 | H10 | 179.1° | 180.0° |
| C17 | C15 | O16 | H14 | 0.2° | 90.1° |
| O16 | C15 | C17 | F18 | 0.3° | 0.1° |
| F18 | C17 | C19 | H10 | 0.1° | 0.4° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C05 | C06 | H8 | 177.3° | 180.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
