OQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
| C19 | N5 | sing | 1.34Å | 1.36Å | |
| C19 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C18 | doub | 1.30Å | 1.30Å | |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.42Å | |
| C18 | N3 | sing | 1.36Å | 1.36Å | |
| C8 | N3 | sing | 1.35Å | 1.39Å | |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| O3 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C11 | sing | 1.40Å | 1.42Å | |
| F1 | C14 | sing | 1.40Å | 1.31Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| F3 | C14 | sing | 1.40Å | 1.32Å | |
| C14 | C13 | sing | 1.51Å | 1.47Å | |
| C14 | F2 | sing | 1.40Å | 1.27Å | |
| C13 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.74Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.9° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C2 | C3 | 120.0° | 119.9° |
| O1 | C2 | C21 | 120.0° | 120.0° |
| C3 | C2 | C21 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H6 | 120.0° | 120.0° |
| C2 | C21 | C20 | 119.5° | 120.0° |
| C2 | C21 | H15 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H6 | 120.0° | 120.0° |
| C21 | C20 | C5 | 120.5° | 120.0° |
| C21 | C20 | H14 | 119.8° | 120.0° |
| C20 | C21 | H15 | 120.2° | 120.0° |
| C4 | C5 | C20 | 119.7° | 120.0° |
| C4 | C5 | N1 | 119.2° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C20 | C5 | N1 | 121.1° | 120.1° |
| C5 | C20 | H14 | 119.7° | 120.0° |
| C5 | N1 | N2 | 119.9° | 125.9° |
| C5 | N1 | C19 | 131.5° | 125.8° |
| N2 | N1 | C19 | 108.6° | 108.3° |
| N1 | N2 | C6 | 108.0° | 109.5° |
| N1 | C19 | N5 | 127.4° | 134.3° |
| N1 | C19 | C7 | 107.7° | 106.5° |
| N2 | C6 | C7 | 109.9° | 108.4° |
| N2 | C6 | H2 | 125.1° | 125.9° |
| N5 | C19 | C7 | 124.9° | 119.2° |
| C19 | N5 | C18 | 114.9° | 121.9° |
| C19 | C7 | C6 | 105.7° | 107.3° |
| C19 | C7 | C8 | 118.8° | 118.1° |
| N5 | C18 | N3 | 125.3° | 123.1° |
| N5 | C18 | H13 | 117.3° | 118.5° |
| C6 | C7 | C8 | 135.5° | 134.6° |
| C7 | C6 | H2 | 125.0° | 125.8° |
| C7 | C8 | N3 | 114.2° | 117.5° |
| C7 | C8 | O2 | 127.0° | 121.2° |
| C18 | N3 | C8 | 121.9° | 120.2° |
| C18 | N3 | C9 | 121.5° | 119.9° |
| N3 | C18 | H13 | 117.3° | 118.4° |
| N3 | C8 | O2 | 118.8° | 121.2° |
| C8 | N3 | C9 | 116.5° | 119.9° |
| N3 | C9 | C10 | 112.8° | 109.5° |
| N3 | C9 | H3 | 108.6° | 109.4° |
| N3 | C9 | H4 | 108.6° | 109.5° |
| C9 | C10 | O3 | 121.2° | 120.0° |
| C9 | C10 | N4 | 114.0° | 120.0° |
| C10 | C9 | H3 | 108.6° | 109.5° |
| C10 | C9 | H4 | 108.6° | 109.5° |
| O3 | C10 | N4 | 124.8° | 119.9° |
| C10 | N4 | C11 | 130.6° | 120.0° |
| C10 | N4 | H10 | 114.7° | 120.0° |
| N4 | C11 | C12 | 121.3° | 120.1° |
| N4 | C11 | C17 | 119.9° | 120.1° |
| C11 | N4 | H10 | 114.7° | 120.0° |
| F1 | C14 | F3 | 108.8° | 109.5° |
| F1 | C14 | C13 | 112.5° | 109.5° |
| F1 | C14 | F2 | 105.1° | 109.5° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C12 | C11 | C17 | 118.8° | 119.8° |
| C11 | C12 | H5 | 120.0° | 120.0° |
| C12 | C13 | C14 | 118.4° | 119.9° |
| C12 | C13 | C15 | 120.6° | 120.1° |
| C13 | C12 | H5 | 120.0° | 120.1° |
| C11 | C17 | CL1 | 119.9° | 120.0° |
| C11 | C17 | C16 | 121.2° | 119.9° |
| F3 | C14 | C13 | 111.8° | 109.4° |
| F3 | C14 | F2 | 104.0° | 109.4° |
| C13 | C14 | F2 | 114.0° | 109.5° |
| C14 | C13 | C15 | 120.8° | 120.0° |
| C13 | C15 | C16 | 120.3° | 120.1° |
| C13 | C15 | H11 | 119.9° | 119.9° |
| CL1 | C17 | C16 | 118.9° | 120.0° |
| C17 | C16 | C15 | 119.0° | 120.1° |
| C17 | C16 | H12 | 120.5° | 120.0° |
| C16 | C15 | H11 | 119.8° | 120.0° |
| C15 | C16 | H12 | 120.5° | 119.9° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 2.5° | 180.0° |
| C1 | O1 | C2 | C21 | 174.9° | 0.1° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.1° |
| O1 | C1 | H8 | H9 | 120.0° | 120.1° |
| O1 | C2 | C3 | C21 | 177.4° | 180.0° |
| O1 | C2 | C3 | C4 | 179.1° | 180.0° |
| O1 | C2 | C21 | C20 | 179.3° | 179.8° |
| O1 | C2 | C3 | H6 | 0.9° | 0.0° |
| C2 | O1 | C1 | H7 | 180.0° | 180.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| O1 | C2 | C21 | H15 | 0.7° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C21 | C20 | 3.4° | 0.2° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | H1 | 178.4° | 179.7° |
| C3 | C2 | C21 | H15 | 176.6° | 180.0° |
| C21 | C2 | C3 | C4 | 1.7° | 0.1° |
| C2 | C21 | C20 | H15 | 180.0° | 179.8° |
| C2 | C21 | C20 | C5 | 1.7° | 0.5° |
| C21 | C2 | C3 | H6 | 178.3° | 179.9° |
| C2 | C21 | C20 | H14 | 178.3° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C20 | 3.3° | 0.3° |
| C3 | C4 | C5 | N1 | 176.0° | 179.7° |
| C21 | C20 | C5 | C4 | 1.6° | 0.5° |
| C21 | C20 | C5 | H14 | 180.0° | 179.5° |
| C21 | C20 | C5 | N1 | 177.6° | 179.5° |
| C4 | C5 | C20 | N1 | 179.2° | 180.0° |
| C4 | C5 | N1 | N2 | 21.2° | 35.0° |
| C4 | C5 | N1 | C19 | 156.9° | 145.3° |
| C5 | C4 | C3 | H6 | 178.4° | 180.0° |
| C4 | C5 | C20 | H14 | 178.4° | 180.0° |
| C20 | C5 | N1 | N2 | 159.6° | 145.0° |
| C20 | C5 | N1 | C19 | 22.3° | 34.7° |
| C20 | C5 | C4 | H1 | 176.7° | 180.0° |
| C5 | C20 | C21 | H15 | 178.3° | 179.8° |
| C5 | N1 | N2 | C19 | 178.5° | 179.7° |
| C5 | N1 | N2 | C6 | 179.2° | 180.0° |
| C5 | N1 | C19 | N5 | 0.3° | 0.3° |
| C5 | N1 | C19 | C7 | 179.5° | 179.8° |
| N1 | C5 | C4 | H1 | 4.0° | 0.0° |
| N1 | C5 | C20 | H14 | 2.4° | 0.0° |
| N2 | N1 | C19 | N5 | 178.5° | 179.9° |
| N2 | N1 | C19 | C7 | 1.3° | 0.4° |
| N1 | N2 | C6 | C7 | 2.5° | 0.0° |
| N1 | N2 | C6 | H2 | 177.5° | 179.7° |
| C19 | N1 | N2 | C6 | 2.4° | 0.2° |
| N1 | C19 | N5 | C7 | 179.7° | 179.5° |
| N1 | C19 | N5 | C18 | 179.5° | 179.4° |
| N1 | C19 | C7 | C6 | 0.2° | 0.4° |
| N1 | C19 | C7 | C8 | 179.6° | 179.6° |
| N2 | C6 | C7 | C19 | 1.7° | 0.3° |
| N2 | C6 | C7 | H2 | 180.0° | 179.7° |
| N2 | C6 | C7 | C8 | 179.0° | 179.7° |
| N5 | C19 | C7 | C6 | 180.0° | 180.0° |
| N5 | C19 | C7 | C8 | 0.6° | 0.0° |
| C19 | N5 | C18 | N3 | 1.5° | 0.1° |
| C19 | N5 | C18 | H13 | 178.5° | 180.0° |
| C7 | C19 | N5 | C18 | 0.7° | 0.1° |
| C19 | C7 | C6 | C8 | 179.3° | 180.0° |
| C19 | C7 | C8 | N3 | 1.0° | 0.0° |
| C19 | C7 | C8 | O2 | 179.2° | 180.0° |
| C19 | C7 | C6 | H2 | 178.3° | 180.0° |
| N5 | C18 | N3 | H13 | 180.0° | 179.9° |
| N5 | C18 | N3 | C8 | 2.1° | 0.1° |
| N5 | C18 | N3 | C9 | 178.0° | 179.9° |
| C6 | C7 | C8 | N3 | 179.8° | 179.9° |
| C6 | C7 | C8 | O2 | 0.0° | 0.0° |
| C7 | C8 | N3 | C18 | 1.7° | 0.1° |
| C7 | C8 | N3 | O2 | 179.8° | 179.9° |
| C7 | C8 | N3 | C9 | 177.9° | 180.0° |
| C8 | C7 | C6 | H2 | 0.9° | 0.1° |
| C18 | N3 | C8 | C9 | 176.1° | 179.9° |
| C18 | N3 | C8 | O2 | 178.5° | 180.0° |
| C18 | N3 | C9 | C10 | 89.9° | 89.9° |
| C18 | N3 | C9 | H3 | 30.6° | 150.1° |
| C18 | N3 | C9 | H4 | 149.6° | 30.0° |
| C8 | N3 | C9 | C10 | 94.0° | 90.0° |
| C8 | N3 | C9 | H3 | 145.5° | 30.0° |
| C8 | N3 | C9 | H4 | 26.5° | 150.1° |
| C8 | N3 | C18 | H13 | 177.9° | 179.9° |
| O2 | C8 | N3 | C9 | 2.3° | 0.1° |
| N3 | C9 | C10 | H3 | 120.5° | 120.0° |
| N3 | C9 | C10 | H4 | 120.5° | 120.0° |
| N3 | C9 | C10 | O3 | 22.4° | 0.0° |
| N3 | C9 | C10 | N4 | 160.0° | 180.0° |
| N3 | C9 | H3 | H4 | 118.5° | 120.0° |
| C9 | N3 | C18 | H13 | 1.9° | 0.0° |
| C9 | C10 | O3 | N4 | 177.3° | 180.0° |
| C9 | C10 | N4 | C11 | 163.1° | 175.5° |
| C10 | C9 | H3 | H4 | 118.5° | 120.0° |
| C9 | C10 | N4 | H10 | 16.9° | 4.4° |
| O3 | C10 | N4 | C11 | 14.4° | 4.5° |
| O3 | C10 | C9 | H3 | 98.0° | 120.0° |
| O3 | C10 | C9 | H4 | 142.9° | 119.9° |
| O3 | C10 | N4 | H10 | 165.6° | 175.6° |
| C10 | N4 | C11 | H10 | 180.0° | 180.0° |
| C10 | N4 | C11 | C12 | 30.1° | 34.7° |
| C10 | N4 | C11 | C17 | 148.7° | 145.5° |
| N4 | C10 | C9 | H3 | 79.6° | 60.0° |
| N4 | C10 | C9 | H4 | 39.5° | 60.0° |
| N4 | C11 | C12 | C17 | 178.8° | 179.8° |
| N4 | C11 | C12 | C13 | 179.6° | 179.7° |
| N4 | C11 | C17 | CL1 | 0.6° | 0.2° |
| N4 | C11 | C17 | C16 | 178.9° | 179.7° |
| N4 | C11 | C12 | H5 | 0.4° | 0.2° |
| F1 | C14 | C13 | C12 | 31.3° | 30.0° |
| F1 | C14 | F3 | C13 | 124.9° | 120.0° |
| F1 | C14 | F3 | F2 | 111.6° | 120.0° |
| F1 | C14 | C13 | F2 | 119.6° | 120.0° |
| F1 | C14 | C13 | C15 | 153.4° | 149.9° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 177.6° | 179.9° |
| C11 | C12 | C13 | C15 | 2.3° | 0.0° |
| C12 | C11 | C17 | CL1 | 179.5° | 180.0° |
| C12 | C11 | C17 | C16 | 0.1° | 0.1° |
| C12 | C11 | N4 | H10 | 149.9° | 145.4° |
| C13 | C12 | C11 | C17 | 0.8° | 0.1° |
| C12 | C13 | C14 | F3 | 91.6° | 150.0° |
| C12 | C13 | C14 | C15 | 175.3° | 180.0° |
| C12 | C13 | C14 | F2 | 150.9° | 90.0° |
| C12 | C13 | C15 | C16 | 3.1° | 0.0° |
| C12 | C13 | C15 | H11 | 176.9° | 180.0° |
| C11 | C17 | CL1 | C16 | 179.5° | 179.9° |
| C11 | C17 | C16 | C15 | 0.9° | 0.1° |
| C17 | C11 | C12 | H5 | 179.3° | 180.0° |
| C17 | C11 | N4 | H10 | 31.3° | 34.4° |
| C11 | C17 | C16 | H12 | 179.1° | 179.9° |
| F3 | C14 | C13 | F2 | 117.6° | 120.0° |
| F3 | C14 | C13 | C15 | 83.7° | 29.9° |
| C14 | C13 | C15 | C16 | 178.3° | 179.9° |
| C14 | C13 | C12 | H5 | 2.4° | 0.0° |
| C14 | C13 | C15 | H11 | 1.7° | 0.1° |
| F2 | C14 | C13 | C15 | 33.8° | 90.0° |
| C13 | C15 | C16 | C17 | 2.4° | 0.1° |
| C13 | C15 | C16 | H11 | 180.0° | 180.0° |
| C15 | C13 | C12 | H5 | 177.7° | 180.0° |
| C13 | C15 | C16 | H12 | 177.6° | 180.0° |
| CL1 | C17 | C16 | C15 | 178.6° | 180.0° |
| CL1 | C17 | C16 | H12 | 1.3° | 0.0° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | H11 | 177.6° | 180.0° |
| H1 | C4 | C3 | H6 | 1.6° | 0.3° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H11 | C15 | C16 | H12 | 2.4° | 0.0° |
| H14 | C20 | C21 | H15 | 1.7° | 0.3° |
