JTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C16 | sing | 1.35Å | 1.34Å | |
| F2 | C17 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| F4 | C15 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.34Å | |
| C18 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | F5 | sing | 1.35Å | 1.34Å | |
| C13 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C19 | sing | 1.48Å | 1.46Å | |
| C7 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.33Å | 1.34Å | |
| C20 | P1 | sing | 1.81Å | 1.73Å | |
| O4 | P1 | doub | 1.48Å | 1.49Å | |
| O5 | C1 | doub | 1.22Å | 1.24Å | |
| C5 | S1 | sing | 1.76Å | 1.75Å | |
| C5 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.42Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| P1 | O3 | sing | 1.61Å | 1.53Å | |
| P1 | O2 | sing | 1.61Å | 1.50Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| C3 | N2 | sing | 1.35Å | 1.37Å | |
| N1 | C2 | sing | 1.36Å | 1.34Å | |
| N2 | C2 | doub | 1.30Å | 1.30Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C16 | C17 | 120.4° | 119.9° |
| F3 | C16 | C15 | 119.9° | 120.0° |
| F2 | C17 | C16 | 119.7° | 120.0° |
| F2 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C15 | F4 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C17 | C18 | F1 | 121.2° | 120.0° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| F4 | C15 | C14 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | F5 | 118.1° | 120.0° |
| F1 | C18 | C13 | 118.0° | 120.1° |
| C18 | C13 | C14 | 118.8° | 120.0° |
| C18 | C13 | O1 | 115.0° | 120.0° |
| C13 | C14 | F5 | 121.1° | 120.0° |
| C14 | C13 | O1 | 126.2° | 120.0° |
| C13 | O1 | C10 | 112.1° | 118.0° |
| O1 | C10 | C11 | 119.5° | 119.9° |
| O1 | C10 | C9 | 118.4° | 119.9° |
| C11 | C10 | C9 | 121.9° | 120.2° |
| C10 | C11 | C12 | 119.1° | 120.3° |
| C10 | C11 | H7 | 120.5° | 119.8° |
| C10 | C9 | C8 | 119.5° | 119.9° |
| C10 | C9 | H6 | 120.2° | 120.0° |
| C11 | C12 | C7 | 120.5° | 120.1° |
| C12 | C11 | H7 | 120.4° | 119.9° |
| C11 | C12 | H8 | 119.7° | 119.9° |
| C9 | C8 | C7 | 118.8° | 119.6° |
| C9 | C8 | C19 | 119.3° | 120.1° |
| C8 | C9 | H6 | 120.2° | 120.1° |
| C12 | C7 | C8 | 120.1° | 119.9° |
| C12 | C7 | S1 | 118.4° | 120.1° |
| C7 | C12 | H8 | 119.7° | 120.0° |
| C7 | C8 | C19 | 121.9° | 120.2° |
| C8 | C7 | S1 | 121.4° | 120.1° |
| C8 | C19 | C20 | 127.4° | 120.0° |
| C8 | C19 | H9 | 116.3° | 120.0° |
| C7 | S1 | C5 | 101.7° | 103.0° |
| N3 | C6 | C5 | 108.6° | 109.3° |
| C6 | N3 | C4 | 109.5° | 108.8° |
| C6 | N3 | H2 | 125.3° | 125.6° |
| N3 | C6 | H3 | 125.7° | 125.3° |
| C6 | C5 | S1 | 125.9° | 126.1° |
| C6 | C5 | C3 | 107.1° | 107.8° |
| C5 | C6 | H3 | 125.7° | 125.4° |
| N3 | C4 | C1 | 132.5° | 134.0° |
| N3 | C4 | C3 | 106.9° | 107.5° |
| C4 | N3 | H2 | 125.3° | 125.6° |
| C19 | C20 | P1 | 116.6° | 120.0° |
| C19 | C20 | H4 | 121.7° | 120.0° |
| C20 | C19 | H9 | 116.3° | 120.0° |
| C20 | P1 | O4 | 110.2° | 109.5° |
| C20 | P1 | O3 | 110.7° | 109.5° |
| C20 | P1 | O2 | 108.3° | 109.5° |
| P1 | C20 | H4 | 121.7° | 120.0° |
| O4 | P1 | O3 | 109.4° | 109.5° |
| O4 | P1 | O2 | 107.1° | 109.5° |
| O5 | C1 | C4 | 127.3° | 120.8° |
| O5 | C1 | N1 | 120.8° | 120.8° |
| S1 | C5 | C3 | 127.0° | 126.1° |
| C5 | C3 | C4 | 107.9° | 106.7° |
| C5 | C3 | N2 | 129.8° | 133.9° |
| C1 | C4 | C3 | 120.6° | 118.5° |
| C4 | C1 | N1 | 111.9° | 118.4° |
| C4 | C3 | N2 | 122.3° | 119.4° |
| O3 | P1 | O2 | 111.1° | 109.5° |
| P1 | O3 | H11 | 109.5° | 114.0° |
| P1 | O2 | H10 | 109.5° | 114.0° |
| C1 | N1 | C2 | 124.9° | 120.6° |
| C1 | N1 | H1 | 117.6° | 119.7° |
| C3 | N2 | C2 | 116.4° | 121.0° |
| N1 | C2 | N2 | 123.8° | 122.1° |
| C2 | N1 | H1 | 117.6° | 119.7° |
| N1 | C2 | H5 | 118.1° | 119.0° |
| N2 | C2 | H5 | 118.1° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C16 | C17 | F2 | 0.4° | 0.0° |
| F3 | C16 | C17 | C15 | 179.8° | 179.7° |
| F3 | C16 | C17 | C18 | 179.7° | 180.0° |
| F3 | C16 | C15 | F4 | 0.0° | 0.0° |
| F3 | C16 | C15 | C14 | 179.0° | 179.9° |
| F2 | C17 | C16 | C18 | 179.3° | 179.9° |
| F2 | C17 | C16 | C15 | 179.8° | 179.7° |
| F2 | C17 | C18 | F1 | 1.1° | 0.0° |
| F2 | C17 | C18 | C13 | 179.7° | 180.0° |
| C17 | C16 | C15 | F4 | 179.8° | 179.7° |
| C17 | C16 | C15 | C14 | 1.2° | 0.4° |
| C16 | C17 | C18 | F1 | 178.2° | 180.0° |
| C16 | C17 | C18 | C13 | 1.0° | 0.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.3° |
| C16 | C15 | F4 | C14 | 179.0° | 179.9° |
| C16 | C15 | C14 | C13 | 2.4° | 0.1° |
| C16 | C15 | C14 | F5 | 179.1° | 180.0° |
| C17 | C18 | F1 | C13 | 179.3° | 180.0° |
| C17 | C18 | C13 | C14 | 2.2° | 0.2° |
| C17 | C18 | C13 | O1 | 178.9° | 180.0° |
| F4 | C15 | C14 | C13 | 178.6° | 180.0° |
| F4 | C15 | C14 | F5 | 1.9° | 0.1° |
| C15 | C14 | C13 | C18 | 2.9° | 0.2° |
| C15 | C14 | C13 | F5 | 176.6° | 179.9° |
| C15 | C14 | C13 | O1 | 178.4° | 179.9° |
| F1 | C18 | C13 | C14 | 177.1° | 179.7° |
| F1 | C18 | C13 | O1 | 1.8° | 0.0° |
| C18 | C13 | C14 | O1 | 178.7° | 179.7° |
| C18 | C13 | C14 | F5 | 179.4° | 179.7° |
| C18 | C13 | O1 | C10 | 132.5° | 90.3° |
| C14 | C13 | O1 | C10 | 46.3° | 90.0° |
| F5 | C14 | C13 | O1 | 1.8° | 0.0° |
| C13 | O1 | C10 | C11 | 123.0° | 0.1° |
| C13 | O1 | C10 | C9 | 51.6° | 179.7° |
| O1 | C10 | C11 | C9 | 174.5° | 179.8° |
| O1 | C10 | C11 | C12 | 177.6° | 180.0° |
| O1 | C10 | C9 | C8 | 175.6° | 180.0° |
| O1 | C10 | C9 | H6 | 4.3° | 0.0° |
| O1 | C10 | C11 | H7 | 2.4° | 0.2° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 1.1° | 0.3° |
| C10 | C11 | C12 | C7 | 3.3° | 0.0° |
| C11 | C10 | C9 | H6 | 178.9° | 179.8° |
| C10 | C11 | C12 | H8 | 176.7° | 179.9° |
| C9 | C10 | C11 | C12 | 3.1° | 0.2° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | C19 | 179.6° | 180.0° |
| C9 | C10 | C11 | H7 | 176.9° | 180.0° |
| C11 | C12 | C7 | H8 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 1.4° | 0.2° |
| C11 | C12 | C7 | S1 | 176.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.7° | 0.2° |
| C9 | C8 | C7 | C19 | 178.8° | 179.9° |
| C9 | C8 | C7 | S1 | 177.9° | 180.0° |
| C9 | C8 | C19 | C20 | 31.3° | 0.1° |
| C9 | C8 | C19 | H9 | 148.7° | 180.0° |
| C12 | C7 | C8 | S1 | 177.3° | 179.7° |
| C12 | C7 | C8 | C19 | 179.4° | 179.7° |
| C12 | C7 | S1 | C5 | 29.8° | 103.7° |
| C7 | C12 | C11 | H7 | 176.8° | 179.8° |
| C7 | C8 | C19 | C20 | 147.5° | 180.0° |
| C8 | C7 | S1 | C5 | 147.6° | 76.5° |
| C7 | C8 | C9 | H6 | 179.2° | 180.0° |
| C8 | C7 | C12 | H8 | 178.6° | 179.7° |
| C7 | C8 | C19 | H9 | 32.5° | 0.0° |
| C19 | C8 | C7 | S1 | 3.3° | 0.0° |
| C8 | C19 | C20 | H9 | 180.0° | 179.9° |
| C8 | C19 | C20 | P1 | 164.3° | 180.0° |
| C8 | C19 | C20 | H4 | 15.7° | 0.1° |
| C19 | C8 | C9 | H6 | 0.4° | 0.1° |
| C7 | S1 | C5 | C6 | 48.7° | 5.4° |
| C7 | S1 | C5 | C3 | 131.0° | 174.5° |
| S1 | C7 | C12 | H8 | 4.0° | 0.0° |
| N3 | C6 | C5 | H3 | 180.0° | 179.3° |
| C6 | N3 | C4 | H2 | 180.0° | 179.7° |
| N3 | C6 | C5 | S1 | 178.5° | 179.5° |
| N3 | C6 | C5 | C3 | 1.7° | 0.4° |
| C6 | N3 | C4 | C1 | 177.7° | 179.8° |
| C6 | N3 | C4 | C3 | 2.1° | 0.7° |
| C5 | C6 | N3 | C4 | 2.4° | 0.7° |
| C6 | C5 | S1 | C3 | 179.7° | 179.9° |
| C6 | C5 | C3 | C4 | 0.4° | 0.0° |
| C6 | C5 | C3 | N2 | 178.3° | 179.1° |
| C5 | C6 | N3 | H2 | 177.6° | 179.6° |
| N3 | C4 | C1 | O5 | 0.7° | 0.0° |
| N3 | C4 | C3 | C5 | 1.0° | 0.4° |
| N3 | C4 | C1 | C3 | 179.8° | 179.4° |
| N3 | C4 | C1 | N1 | 178.8° | 180.0° |
| N3 | C4 | C3 | N2 | 177.1° | 179.6° |
| C4 | N3 | C6 | H3 | 177.6° | 180.0° |
| C19 | C20 | P1 | H4 | 180.0° | 179.9° |
| C19 | C20 | P1 | O4 | 66.8° | 120.0° |
| C19 | C20 | P1 | O3 | 172.1° | 120.1° |
| C19 | C20 | P1 | O2 | 50.0° | 0.1° |
| C20 | P1 | O4 | O3 | 121.9° | 120.0° |
| C20 | P1 | O4 | O2 | 117.6° | 120.0° |
| C20 | P1 | O3 | O2 | 120.4° | 120.0° |
| P1 | C20 | C19 | H9 | 15.7° | 0.1° |
| C20 | P1 | O2 | H10 | 118.9° | 60.0° |
| C20 | P1 | O3 | H11 | 121.6° | 180.0° |
| O4 | P1 | O3 | O2 | 118.0° | 120.0° |
| O4 | P1 | C20 | H4 | 113.2° | 60.0° |
| O4 | P1 | O2 | H10 | 0.0° | 180.0° |
| O4 | P1 | O3 | H11 | 0.0° | 60.0° |
| O5 | C1 | C4 | N1 | 179.5° | 180.0° |
| O5 | C1 | C4 | C3 | 179.1° | 179.4° |
| O5 | C1 | N1 | C2 | 179.6° | 179.9° |
| O5 | C1 | N1 | H1 | 0.4° | 0.3° |
| S1 | C5 | C3 | C4 | 179.8° | 179.9° |
| S1 | C5 | C3 | N2 | 1.9° | 1.0° |
| S1 | C5 | C6 | H3 | 1.5° | 0.2° |
| C5 | C3 | C4 | C1 | 178.8° | 180.0° |
| C5 | C3 | C4 | N2 | 178.1° | 179.2° |
| C5 | C3 | N2 | C2 | 179.2° | 179.5° |
| C3 | C5 | C6 | H3 | 178.3° | 179.7° |
| C1 | C4 | C3 | N2 | 3.1° | 0.8° |
| C4 | C1 | N1 | C2 | 0.1° | 0.0° |
| C4 | C1 | N1 | H1 | 179.9° | 179.7° |
| C1 | C4 | N3 | H2 | 2.3° | 0.1° |
| C3 | C4 | C1 | N1 | 1.5° | 0.5° |
| C4 | C3 | N2 | C2 | 3.2° | 0.5° |
| C3 | C4 | N3 | H2 | 177.9° | 179.6° |
| O3 | P1 | C20 | H4 | 8.0° | 60.0° |
| O3 | P1 | O2 | H10 | 119.4° | 60.0° |
| O2 | P1 | C20 | H4 | 130.0° | 180.0° |
| O2 | P1 | O3 | H11 | 118.0° | 60.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | N2 | 0.3° | 0.2° |
| C1 | N1 | C2 | H5 | 179.7° | 179.7° |
| C3 | N2 | C2 | N1 | 1.8° | 0.0° |
| C3 | N2 | C2 | H5 | 178.2° | 180.0° |
| N1 | C2 | N2 | H5 | 180.0° | 179.9° |
| N2 | C2 | N1 | H1 | 179.7° | 180.0° |
| H1 | N1 | C2 | H5 | 0.3° | 0.1° |
| H2 | N3 | C6 | H3 | 2.4° | 0.3° |
| H4 | C20 | C19 | H9 | 164.3° | 180.0° |
| H7 | C11 | C12 | H8 | 3.3° | 0.3° |
