ULT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.26Å | |
| O1 | C1 | sing | 1.35Å | 1.24Å | |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.38Å | |
| F1 | C15 | sing | 1.40Å | 1.34Å | |
| O3 | C6 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| F3 | C15 | sing | 1.40Å | 1.34Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | F2 | sing | 1.40Å | 1.35Å | |
| C14 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| C10 | CL1 | sing | 1.74Å | 1.73Å | |
| C7 | C8 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | C16 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.45Å | |
| C16 | O4 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | O4 | sing | 1.21Å | 1.41Å | Aromatic |
| C19 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
| N2 | C20 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 123.7° | 120.0° |
| O2 | C1 | C2 | 117.9° | 120.0° |
| O1 | C1 | C2 | 118.3° | 120.0° |
| C1 | O1 | H5 | 109.5° | 117.0° |
| C1 | C2 | C22 | 120.5° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C22 | C2 | C3 | 118.3° | 119.8° |
| C2 | C22 | C21 | 121.2° | 119.9° |
| C2 | C22 | H14 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.0° | 119.9° |
| C2 | C3 | H1 | 119.5° | 120.0° |
| C22 | C21 | C5 | 119.9° | 120.1° |
| C22 | C21 | H13 | 120.0° | 120.0° |
| C21 | C22 | H14 | 119.4° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H1 | 119.5° | 120.1° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C21 | C5 | C4 | 119.4° | 120.2° |
| C21 | C5 | O3 | 115.3° | 119.9° |
| C5 | C21 | H13 | 120.0° | 120.0° |
| C4 | C5 | O3 | 125.3° | 119.9° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C5 | O3 | C6 | 118.6° | 117.0° |
| F1 | C15 | F3 | 106.1° | 109.4° |
| F1 | C15 | C14 | 112.6° | 109.5° |
| F1 | C15 | F2 | 106.3° | 109.5° |
| O3 | C6 | C7 | 111.9° | 109.5° |
| O3 | C6 | H3 | 108.9° | 109.5° |
| O3 | C6 | H4 | 108.8° | 109.5° |
| C12 | C13 | C14 | 121.1° | 120.1° |
| C13 | C12 | C11 | 120.4° | 120.3° |
| C13 | C12 | H7 | 119.8° | 119.8° |
| C12 | C13 | H8 | 119.5° | 120.0° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| C13 | C14 | C9 | 118.8° | 119.9° |
| C14 | C13 | H8 | 119.5° | 119.9° |
| C12 | C11 | C10 | 119.3° | 120.1° |
| C12 | C11 | H6 | 120.3° | 119.9° |
| C11 | C12 | H7 | 119.8° | 119.9° |
| F3 | C15 | C14 | 112.4° | 109.5° |
| F3 | C15 | F2 | 107.2° | 109.5° |
| C14 | C15 | F2 | 111.8° | 109.5° |
| C15 | C14 | C9 | 122.9° | 120.0° |
| C14 | C9 | C10 | 118.6° | 119.7° |
| C14 | C9 | C8 | 121.7° | 120.2° |
| C6 | C7 | C8 | 124.1° | 128.2° |
| C6 | C7 | C16 | 128.6° | 128.0° |
| C7 | C6 | H3 | 108.8° | 109.5° |
| C7 | C6 | H4 | 108.9° | 109.4° |
| C11 | C10 | C9 | 121.7° | 119.9° |
| C11 | C10 | CL1 | 117.7° | 120.1° |
| C10 | C11 | H6 | 120.4° | 119.9° |
| C10 | C9 | C8 | 119.7° | 120.1° |
| C9 | C10 | CL1 | 120.6° | 120.1° |
| C9 | C8 | C7 | 130.0° | 126.8° |
| C9 | C8 | N1 | 120.1° | 126.8° |
| C8 | C7 | C16 | 107.0° | 103.8° |
| C7 | C8 | N1 | 109.9° | 106.4° |
| C7 | C16 | C17 | 136.2° | 126.8° |
| C7 | C16 | O4 | 107.4° | 106.3° |
| C8 | N1 | O4 | 106.9° | 111.7° |
| C19 | C18 | C17 | 107.4° | 107.3° |
| C18 | C19 | N2 | 108.2° | 108.6° |
| C19 | C18 | H9 | 126.3° | 126.3° |
| C18 | C19 | H10 | 125.8° | 125.7° |
| C18 | C17 | C16 | 128.6° | 126.5° |
| C18 | C17 | C20 | 106.4° | 107.0° |
| C17 | C18 | H9 | 126.3° | 126.4° |
| C17 | C16 | O4 | 116.3° | 126.8° |
| C16 | C17 | C20 | 125.0° | 126.5° |
| C16 | O4 | N1 | 108.8° | 111.8° |
| C19 | N2 | C20 | 109.4° | 109.1° |
| N2 | C19 | H10 | 125.9° | 125.7° |
| C19 | N2 | H11 | 125.3° | 125.4° |
| C17 | C20 | N2 | 108.5° | 108.0° |
| C17 | C20 | H12 | 125.7° | 126.0° |
| C20 | N2 | H11 | 125.3° | 125.4° |
| N2 | C20 | H12 | 125.8° | 126.0° |
| H3 | C6 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 177.1° | 179.6° |
| O2 | C1 | C2 | C22 | 12.9° | 0.4° |
| O2 | C1 | C2 | C3 | 164.6° | 180.0° |
| O2 | C1 | O1 | H5 | 0.0° | 0.4° |
| O1 | C1 | C2 | C22 | 169.8° | 180.0° |
| O1 | C1 | C2 | C3 | 12.7° | 0.4° |
| C1 | C2 | C22 | C3 | 177.6° | 179.6° |
| C1 | C2 | C22 | C21 | 178.5° | 179.8° |
| C1 | C2 | C3 | C4 | 177.1° | 180.0° |
| C1 | C2 | C3 | H1 | 2.9° | 0.1° |
| C2 | C1 | O1 | H5 | 177.2° | 180.0° |
| C1 | C2 | C22 | H14 | 1.5° | 0.0° |
| C2 | C22 | C21 | H14 | 180.0° | 179.7° |
| C22 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | C22 | C21 | C5 | 2.1° | 0.6° |
| C22 | C2 | C3 | H1 | 179.6° | 179.7° |
| C2 | C22 | C21 | H13 | 177.9° | 179.7° |
| C3 | C2 | C22 | C21 | 0.9° | 0.6° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | H2 | 179.4° | 179.9° |
| C3 | C2 | C22 | H14 | 179.1° | 179.7° |
| C22 | C21 | C5 | H13 | 180.0° | 179.8° |
| C22 | C21 | C5 | C4 | 1.9° | 0.3° |
| C22 | C21 | C5 | O3 | 179.1° | 179.7° |
| C3 | C4 | C5 | C21 | 0.6° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | O3 | 179.4° | 180.0° |
| C21 | C5 | C4 | O3 | 178.9° | 180.0° |
| C21 | C5 | O3 | C6 | 172.9° | 0.1° |
| C21 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C21 | C22 | H14 | 177.9° | 179.7° |
| C4 | C5 | O3 | C6 | 6.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.4° | 180.0° |
| C4 | C5 | C21 | H13 | 178.1° | 179.9° |
| C5 | O3 | C6 | C7 | 176.3° | 180.0° |
| O3 | C5 | C4 | H2 | 0.6° | 0.0° |
| C5 | O3 | C6 | H3 | 56.0° | 60.0° |
| C5 | O3 | C6 | H4 | 63.3° | 60.0° |
| O3 | C5 | C21 | H13 | 0.9° | 0.1° |
| F1 | C15 | C14 | C13 | 16.5° | 120.0° |
| F1 | C15 | F3 | C14 | 123.5° | 120.0° |
| F1 | C15 | F3 | F2 | 113.3° | 120.0° |
| F1 | C15 | C14 | F2 | 119.6° | 120.0° |
| F1 | C15 | C14 | C9 | 163.2° | 59.5° |
| O3 | C6 | C7 | H3 | 120.4° | 120.1° |
| O3 | C6 | C7 | H4 | 120.3° | 120.0° |
| O3 | C6 | C7 | C8 | 129.1° | 97.0° |
| O3 | C6 | C7 | C16 | 58.2° | 83.3° |
| O3 | C6 | H3 | H4 | 118.9° | 120.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.2° | 0.6° |
| C13 | C12 | C11 | C10 | 1.6° | 0.1° |
| C13 | C12 | C11 | H6 | 178.4° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.3° |
| C13 | C14 | C15 | F3 | 136.2° | 120.0° |
| C13 | C14 | C15 | C9 | 179.7° | 179.5° |
| C13 | C14 | C15 | F2 | 103.1° | 0.0° |
| C13 | C14 | C9 | C10 | 0.3° | 0.5° |
| C13 | C14 | C9 | C8 | 179.4° | 179.7° |
| C14 | C13 | C12 | H7 | 179.3° | 179.7° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.5° | 0.1° |
| C12 | C11 | C10 | CL1 | 179.8° | 180.0° |
| C11 | C12 | C13 | H8 | 179.3° | 180.0° |
| F3 | C15 | C14 | F2 | 120.7° | 120.1° |
| F3 | C15 | C14 | C9 | 43.5° | 60.5° |
| C15 | C14 | C9 | C10 | 180.0° | 180.0° |
| C15 | C14 | C9 | C8 | 0.9° | 0.2° |
| C15 | C14 | C13 | H8 | 0.1° | 0.2° |
| F2 | C15 | C14 | C9 | 77.1° | 179.5° |
| C14 | C9 | C10 | C11 | 0.5° | 0.2° |
| C14 | C9 | C10 | C8 | 179.1° | 179.8° |
| C14 | C9 | C10 | CL1 | 178.8° | 179.7° |
| C14 | C9 | C8 | C7 | 116.5° | 115.6° |
| C14 | C9 | C8 | N1 | 63.3° | 64.4° |
| C9 | C14 | C13 | H8 | 179.8° | 179.7° |
| C6 | C7 | C8 | C9 | 3.8° | 0.1° |
| C6 | C7 | C8 | C16 | 174.1° | 179.8° |
| C6 | C7 | C8 | N1 | 176.4° | 180.0° |
| C6 | C7 | C16 | C17 | 6.4° | 0.1° |
| C6 | C7 | C16 | O4 | 175.7° | 179.8° |
| C7 | C6 | H3 | H4 | 118.9° | 119.9° |
| C11 | C10 | C9 | CL1 | 178.3° | 179.9° |
| C11 | C10 | C9 | C8 | 178.6° | 180.0° |
| C10 | C11 | C12 | H7 | 178.4° | 180.0° |
| C10 | C9 | C8 | C7 | 64.5° | 64.6° |
| C10 | C9 | C8 | N1 | 115.7° | 115.4° |
| C9 | C10 | C11 | H6 | 178.5° | 180.0° |
| C8 | C9 | C10 | CL1 | 0.3° | 0.0° |
| C9 | C8 | C7 | N1 | 179.8° | 180.0° |
| C9 | C8 | C7 | C16 | 177.8° | 179.7° |
| C9 | C8 | N1 | O4 | 178.4° | 180.0° |
| CL1 | C10 | C11 | H6 | 0.2° | 0.1° |
| C8 | C7 | C16 | C17 | 179.9° | 179.7° |
| C8 | C7 | C16 | O4 | 2.0° | 0.4° |
| C7 | C8 | N1 | O4 | 1.7° | 0.0° |
| C8 | C7 | C6 | H3 | 110.6° | 142.9° |
| C8 | C7 | C6 | H4 | 8.7° | 23.0° |
| C16 | C7 | C8 | N1 | 2.4° | 0.2° |
| C7 | C16 | C17 | C18 | 6.3° | 1.2° |
| C7 | C16 | C17 | O4 | 177.8° | 179.9° |
| C7 | C16 | O4 | N1 | 1.0° | 0.4° |
| C7 | C16 | C17 | C20 | 177.0° | 179.1° |
| C16 | C7 | C6 | H3 | 62.2° | 36.8° |
| C16 | C7 | C6 | H4 | 178.5° | 156.7° |
| C8 | N1 | O4 | C16 | 0.5° | 0.3° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.0° | 180.0° |
| C18 | C19 | N2 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C20 | 1.8° | 0.2° |
| C18 | C19 | N2 | C20 | 1.2° | 0.3° |
| C18 | C19 | N2 | H11 | 178.8° | 179.9° |
| C18 | C17 | C16 | C20 | 176.7° | 179.7° |
| C18 | C17 | C16 | O4 | 171.5° | 178.7° |
| C17 | C18 | C19 | N2 | 1.8° | 0.0° |
| C18 | C17 | C20 | N2 | 1.1° | 0.4° |
| C17 | C18 | C19 | H10 | 178.2° | 180.0° |
| C18 | C17 | C20 | H12 | 178.9° | 179.8° |
| C17 | C16 | O4 | N1 | 179.4° | 179.7° |
| C16 | C17 | C20 | N2 | 178.4° | 179.9° |
| C16 | C17 | C18 | H9 | 1.0° | 0.0° |
| C16 | C17 | C20 | H12 | 1.5° | 0.0° |
| O4 | C16 | C17 | C20 | 5.2° | 1.0° |
| C19 | N2 | C20 | C17 | 0.0° | 0.4° |
| C19 | N2 | C20 | H11 | 180.0° | 179.7° |
| N2 | C19 | C18 | H9 | 178.2° | 180.0° |
| C19 | N2 | C20 | H12 | 180.0° | 179.8° |
| C17 | C20 | N2 | H12 | 179.9° | 179.8° |
| C20 | C17 | C18 | H9 | 178.2° | 179.7° |
| C17 | C20 | N2 | H11 | 180.0° | 179.9° |
| C20 | N2 | C19 | H10 | 178.8° | 179.7° |
| H1 | C3 | C4 | H2 | 0.6° | 0.0° |
| H6 | C11 | C12 | H7 | 1.6° | 0.0° |
| H7 | C12 | C13 | H8 | 0.7° | 0.0° |
| H9 | C18 | C19 | H10 | 1.8° | 0.0° |
| H10 | C19 | N2 | H11 | 1.2° | 0.1° |
| H11 | N2 | C20 | H12 | 0.1° | 0.1° |
| H13 | C21 | C22 | H14 | 2.1° | 0.1° |
