CEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C15 | sing | 1.76Å | 1.79Å | |
| S1 | N3 | sing | 1.66Å | 1.59Å | |
| S1 | O2 | doub | 1.42Å | 1.41Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14C | sing | 1.08Å | 1.10Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | H13C | sing | 1.08Å | 1.10Å | |
| C12 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.46Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17C | sing | 1.08Å | 1.10Å | |
| C16 | H16C | sing | 1.08Å | 1.10Å | |
| N2 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.46Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10C | sing | 1.08Å | 1.10Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C1 | C4 | sing | 1.51Å | 1.49Å | |
| C1 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | F3 | sing | 1.40Å | 1.31Å | |
| C4 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | F1 | sing | 1.40Å | 1.33Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | S1 | N3 | 108.0° | 107.4° |
| C15 | S1 | O2 | 107.9° | 105.8° |
| C15 | S1 | O1 | 104.9° | 105.7° |
| S1 | C15 | C14 | 120.4° | 120.0° |
| S1 | C15 | C16 | 117.4° | 119.9° |
| N3 | S1 | O2 | 109.4° | 105.8° |
| N3 | S1 | O1 | 110.2° | 105.8° |
| S1 | N3 | HN31 | 112.7° | 120.0° |
| S1 | N3 | HN32 | 108.0° | 120.0° |
| O2 | S1 | O1 | 116.0° | 125.4° |
| C14 | C15 | C16 | 122.1° | 120.1° |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C15 | C14 | H14C | 119.7° | 119.9° |
| C15 | C16 | C17 | 117.9° | 120.0° |
| C15 | C16 | H16C | 120.4° | 120.0° |
| C13 | C14 | H14C | 120.5° | 120.0° |
| C14 | C13 | C12 | 118.7° | 119.9° |
| C14 | C13 | H13C | 121.3° | 120.0° |
| C12 | C13 | H13C | 120.0° | 120.0° |
| C13 | C12 | C17 | 121.9° | 119.8° |
| C13 | C12 | N2 | 117.7° | 120.1° |
| C17 | C12 | N2 | 120.2° | 120.1° |
| C12 | C17 | C16 | 119.6° | 120.0° |
| C12 | C17 | H17C | 119.5° | 120.0° |
| C12 | N2 | C3 | 134.3° | 126.2° |
| C12 | N2 | N1 | 114.9° | 126.1° |
| C16 | C17 | H17C | 120.8° | 120.0° |
| C17 | C16 | H16C | 121.7° | 120.0° |
| C3 | N2 | N1 | 110.7° | 107.6° |
| N2 | C3 | C5 | 130.4° | 126.3° |
| N2 | C3 | C2 | 106.6° | 107.3° |
| N2 | N1 | C1 | 106.3° | 108.5° |
| C5 | C3 | C2 | 122.6° | 126.3° |
| C3 | C5 | C10 | 117.8° | 120.1° |
| C3 | C5 | C6 | 123.2° | 120.2° |
| C3 | C2 | C1 | 104.5° | 107.9° |
| C3 | C2 | HC2 | 127.8° | 126.1° |
| C10 | C5 | C6 | 119.0° | 119.7° |
| C5 | C10 | C9 | 120.3° | 119.9° |
| C5 | C10 | H10C | 120.3° | 120.1° |
| C5 | C6 | C7 | 121.0° | 119.9° |
| C5 | C6 | HC6 | 119.8° | 120.0° |
| C9 | C10 | H10C | 119.4° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.1° |
| C10 | C9 | HC9 | 119.8° | 120.0° |
| C8 | C9 | HC9 | 119.9° | 119.9° |
| C9 | C8 | C11 | 119.5° | 119.9° |
| C9 | C8 | C7 | 119.6° | 120.2° |
| C11 | C8 | C7 | 120.9° | 119.9° |
| C8 | C11 | H111 | 108.6° | 109.5° |
| C8 | C11 | H112 | 119.5° | 109.5° |
| C8 | C11 | H113 | 108.6° | 109.4° |
| C8 | C7 | C6 | 119.6° | 120.2° |
| C8 | C7 | HC7 | 120.9° | 119.9° |
| H111 | C11 | H112 | 108.6° | 109.5° |
| H111 | C11 | H113 | 101.4° | 109.5° |
| H112 | C11 | H113 | 108.6° | 109.4° |
| C6 | C7 | HC7 | 119.5° | 119.9° |
| C7 | C6 | HC6 | 119.2° | 120.1° |
| C1 | C2 | HC2 | 127.7° | 126.1° |
| C2 | C1 | C4 | 127.5° | 125.7° |
| C2 | C1 | N1 | 111.7° | 108.6° |
| C4 | C1 | N1 | 120.7° | 125.7° |
| C1 | C4 | F3 | 114.7° | 109.5° |
| C1 | C4 | F2 | 114.2° | 109.4° |
| C1 | C4 | F1 | 109.2° | 109.5° |
| F3 | C4 | F2 | 109.2° | 109.5° |
| F3 | C4 | F1 | 105.7° | 109.5° |
| F2 | C4 | F1 | 102.8° | 109.5° |
| HN31 | N3 | HN32 | 112.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | S1 | N3 | O2 | 117.2° | 112.6° |
| C15 | S1 | N3 | O1 | 114.0° | 112.6° |
| C15 | S1 | O2 | O1 | 117.2° | 123.1° |
| S1 | C15 | C14 | C16 | 175.7° | 180.0° |
| S1 | C15 | C14 | C13 | 175.8° | 180.0° |
| S1 | C15 | C14 | H14C | 4.2° | 0.1° |
| S1 | C15 | C16 | C17 | 175.6° | 179.6° |
| S1 | C15 | C16 | H16C | 4.4° | 0.0° |
| C15 | S1 | N3 | HN31 | 54.7° | 180.0° |
| C15 | S1 | N3 | HN32 | 180.0° | 0.1° |
| N3 | S1 | O2 | O1 | 125.4° | 123.1° |
| N3 | S1 | C15 | C14 | 131.1° | 89.9° |
| N3 | S1 | C15 | C16 | 53.0° | 90.0° |
| S1 | N3 | HN31 | HN32 | 122.7° | 179.9° |
| O2 | S1 | C15 | C14 | 12.9° | 157.4° |
| O2 | S1 | C15 | C16 | 171.2° | 22.6° |
| O2 | S1 | N3 | HN31 | 171.9° | 67.3° |
| O2 | S1 | N3 | HN32 | 62.8° | 112.6° |
| O1 | S1 | C15 | C14 | 111.4° | 22.7° |
| O1 | S1 | C15 | C16 | 64.5° | 157.4° |
| O1 | S1 | N3 | HN31 | 59.3° | 67.5° |
| O1 | S1 | N3 | HN32 | 66.0° | 112.6° |
| C15 | C14 | C13 | H14C | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C15 | C14 | C13 | H13C | 179.4° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H16C | 179.8° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H14C | 179.9° | 179.9° |
| C15 | C16 | C17 | C12 | 0.0° | 0.7° |
| C15 | C16 | C17 | H16C | 180.0° | 179.6° |
| C15 | C16 | C17 | H17C | 180.0° | 180.0° |
| C14 | C13 | C12 | H13C | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.8° | 0.3° |
| C14 | C13 | C12 | N2 | 175.2° | 180.0° |
| H14C | C14 | C13 | C12 | 179.4° | 179.9° |
| H14C | C14 | C13 | H13C | 0.6° | 0.1° |
| C13 | C12 | C17 | N2 | 175.9° | 179.6° |
| C13 | C12 | C17 | C16 | 0.5° | 0.7° |
| C13 | C12 | C17 | H17C | 179.5° | 180.0° |
| C13 | C12 | N2 | C3 | 57.7° | 134.9° |
| C13 | C12 | N2 | N1 | 116.6° | 44.7° |
| H13C | C13 | C12 | C17 | 179.2° | 179.7° |
| H13C | C13 | C12 | N2 | 4.7° | 0.0° |
| C12 | C17 | C16 | H17C | 180.0° | 179.3° |
| C12 | C17 | C16 | H16C | 180.0° | 179.7° |
| C17 | C12 | N2 | C3 | 126.2° | 45.5° |
| C17 | C12 | N2 | N1 | 59.5° | 134.9° |
| N2 | C12 | C17 | C16 | 175.4° | 179.7° |
| N2 | C12 | C17 | H17C | 4.6° | 0.4° |
| C12 | N2 | C3 | N1 | 174.4° | 179.7° |
| C12 | N2 | C3 | C5 | 8.5° | 0.3° |
| C12 | N2 | C3 | C2 | 178.4° | 180.0° |
| C12 | N2 | N1 | C1 | 178.0° | 180.0° |
| H17C | C17 | C16 | H16C | 0.0° | 0.4° |
| N2 | C3 | C5 | C2 | 172.1° | 179.6° |
| N2 | C3 | C5 | C10 | 40.6° | 26.5° |
| N2 | C3 | C5 | C6 | 137.5° | 153.6° |
| N2 | C3 | C2 | C1 | 3.8° | 0.3° |
| N2 | C3 | C2 | HC2 | 176.1° | 179.8° |
| C3 | N2 | N1 | C1 | 2.5° | 0.3° |
| N1 | N2 | C3 | C5 | 177.1° | 179.9° |
| N1 | N2 | C3 | C2 | 4.0° | 0.4° |
| N2 | N1 | C1 | C2 | 0.1° | 0.1° |
| N2 | N1 | C1 | C4 | 179.1° | 179.8° |
| C3 | C5 | C10 | C6 | 178.2° | 179.9° |
| C3 | C5 | C10 | C9 | 178.3° | 180.0° |
| C3 | C5 | C10 | H10C | 1.7° | 0.1° |
| C3 | C5 | C6 | C7 | 178.6° | 179.8° |
| C3 | C5 | C6 | HC6 | 1.3° | 0.1° |
| C5 | C3 | C2 | C1 | 177.6° | 180.0° |
| C5 | C3 | C2 | HC2 | 2.4° | 0.1° |
| C2 | C3 | C5 | C10 | 131.6° | 153.9° |
| C2 | C3 | C5 | C6 | 50.3° | 26.0° |
| C3 | C2 | C1 | HC2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C4 | 176.7° | 180.0° |
| C3 | C2 | C1 | N1 | 2.5° | 0.1° |
| C5 | C10 | C9 | H10C | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 2.6° | 0.1° |
| C5 | C10 | C9 | HC9 | 177.4° | 179.9° |
| C10 | C5 | C6 | C7 | 0.5° | 0.1° |
| C10 | C5 | C6 | HC6 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 3.5° | 0.1° |
| C6 | C5 | C10 | H10C | 176.5° | 180.0° |
| C5 | C6 | C7 | C8 | 3.4° | 0.4° |
| C5 | C6 | C7 | HC6 | 180.0° | 179.9° |
| C5 | C6 | C7 | HC7 | 176.6° | 180.0° |
| C10 | C9 | C8 | HC9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C11 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 1.4° | 0.2° |
| H10C | C10 | C9 | C8 | 177.4° | 180.0° |
| H10C | C10 | C9 | HC9 | 2.6° | 0.0° |
| C9 | C8 | C11 | C7 | 178.9° | 179.7° |
| C9 | C8 | C11 | H111 | 54.7° | 90.0° |
| C9 | C8 | C11 | H112 | 180.0° | 150.0° |
| C9 | C8 | C11 | H113 | 54.7° | 30.0° |
| C9 | C8 | C7 | C6 | 4.3° | 0.5° |
| C9 | C8 | C7 | HC7 | 175.7° | 180.0° |
| HC9 | C9 | C8 | C11 | 0.2° | 0.0° |
| HC9 | C9 | C8 | C7 | 178.7° | 179.8° |
| C8 | C11 | H111 | H112 | 131.4° | 120.1° |
| C8 | C11 | H111 | H113 | 114.3° | 120.0° |
| C8 | C11 | H112 | H113 | 125.3° | 120.0° |
| C11 | C8 | C7 | C6 | 176.8° | 179.8° |
| C11 | C8 | C7 | HC7 | 3.2° | 0.2° |
| C7 | C8 | C11 | H111 | 124.1° | 90.3° |
| C7 | C8 | C11 | H112 | 1.1° | 29.8° |
| C7 | C8 | C11 | H113 | 126.4° | 149.7° |
| C8 | C7 | C6 | HC7 | 180.0° | 179.6° |
| C8 | C7 | C6 | HC6 | 176.7° | 179.7° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| HC7 | C7 | C6 | HC6 | 3.4° | 0.1° |
| C2 | C1 | C4 | N1 | 179.1° | 179.9° |
| C2 | C1 | C4 | F3 | 72.1° | 179.9° |
| C2 | C1 | C4 | F2 | 160.7° | 60.1° |
| C2 | C1 | C4 | F1 | 46.3° | 59.9° |
| HC2 | C2 | C1 | C4 | 3.4° | 0.1° |
| HC2 | C2 | C1 | N1 | 177.4° | 180.0° |
| C1 | C4 | F3 | F2 | 129.7° | 119.9° |
| C1 | C4 | F3 | F1 | 120.3° | 120.0° |
| C1 | C4 | F2 | F1 | 118.2° | 120.0° |
| N1 | C1 | C4 | F3 | 108.8° | 0.1° |
| N1 | C1 | C4 | F2 | 18.4° | 120.0° |
| N1 | C1 | C4 | F1 | 132.9° | 120.0° |
| F3 | C4 | F2 | F1 | 111.9° | 120.0° |
