ZFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.40Å | 1.40Å | |
| C11 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.37Å | |
| N2 | C10 | sing | 1.35Å | 1.39Å | |
| N2 | C9 | sing | 1.40Å | 1.41Å | |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.48Å | |
| C10 | O3 | doub | 1.22Å | 1.23Å | |
| C18 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| F1 | C17 | sing | 1.40Å | 1.37Å | |
| C17 | F2 | sing | 1.40Å | 1.36Å | |
| C17 | F3 | sing | 1.40Å | 1.36Å | |
| C19 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.48Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C13 | C12 | H5 | 120.3° | 120.0° |
| C12 | C13 | H6 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.2° |
| C14 | C13 | H6 | 119.7° | 120.0° |
| C13 | C14 | H7 | 120.4° | 119.9° |
| C12 | C11 | N3 | 118.2° | 120.1° |
| C12 | C11 | C16 | 120.3° | 119.9° |
| C11 | C12 | H5 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | C17 | 120.0° | 120.0° |
| C15 | C14 | H7 | 120.3° | 119.9° |
| N3 | C11 | C16 | 121.5° | 120.1° |
| C11 | N3 | C10 | 122.5° | 120.0° |
| C11 | N3 | H16 | 118.7° | 120.1° |
| C11 | C16 | C15 | 119.8° | 119.9° |
| C11 | C16 | H8 | 120.1° | 120.0° |
| N3 | C10 | N2 | 110.4° | 120.0° |
| N3 | C10 | O3 | 122.2° | 120.0° |
| C10 | N3 | H16 | 118.8° | 120.0° |
| C10 | N2 | C9 | 123.0° | 120.0° |
| N2 | C10 | O3 | 127.4° | 119.9° |
| C10 | N2 | H15 | 118.5° | 120.0° |
| N2 | C9 | C18 | 118.5° | 120.0° |
| N2 | C9 | C8 | 122.4° | 120.0° |
| C9 | N2 | H15 | 118.5° | 120.0° |
| C16 | C15 | C17 | 119.5° | 119.9° |
| C15 | C16 | H8 | 120.1° | 120.0° |
| C15 | C17 | F1 | 111.6° | 109.4° |
| C15 | C17 | F2 | 112.4° | 109.4° |
| C15 | C17 | F3 | 112.3° | 109.5° |
| C9 | C18 | C19 | 119.1° | 120.0° |
| C18 | C9 | C8 | 119.1° | 120.0° |
| C9 | C18 | H9 | 120.5° | 120.0° |
| C18 | C19 | C6 | 121.8° | 120.0° |
| C19 | C18 | H9 | 120.4° | 120.0° |
| C18 | C19 | H17 | 119.1° | 120.0° |
| C9 | C8 | C7 | 121.9° | 119.9° |
| C9 | C8 | H4 | 119.1° | 120.1° |
| F1 | C17 | F2 | 108.3° | 109.5° |
| F1 | C17 | F3 | 107.2° | 109.5° |
| F2 | C17 | F3 | 104.6° | 109.5° |
| C19 | C6 | C7 | 119.4° | 120.0° |
| C19 | C6 | O2 | 119.3° | 120.0° |
| C6 | C19 | H17 | 119.1° | 120.0° |
| C8 | C7 | C6 | 118.8° | 120.1° |
| C8 | C7 | H3 | 120.6° | 120.0° |
| C7 | C8 | H4 | 119.1° | 120.0° |
| C7 | C6 | O2 | 121.3° | 120.0° |
| C6 | C7 | H3 | 120.6° | 119.9° |
| C6 | O2 | C5 | 120.9° | 118.0° |
| O2 | C5 | C20 | 121.8° | 120.8° |
| O2 | C5 | C4 | 117.9° | 120.8° |
| C20 | C5 | C4 | 120.3° | 118.4° |
| C5 | C20 | C21 | 118.2° | 119.3° |
| C5 | C20 | H10 | 120.9° | 120.4° |
| C5 | C4 | C3 | 116.6° | 119.0° |
| C5 | C4 | H2 | 121.7° | 120.5° |
| C20 | C21 | N4 | 124.0° | 120.9° |
| C21 | C20 | H10 | 120.9° | 120.3° |
| C20 | C21 | H11 | 118.0° | 119.5° |
| C4 | C3 | N4 | 125.2° | 120.6° |
| C4 | C3 | C2 | 119.0° | 119.7° |
| C3 | C4 | H2 | 121.7° | 120.5° |
| C21 | N4 | C3 | 115.7° | 121.8° |
| N4 | C21 | H11 | 118.0° | 119.6° |
| N4 | C3 | C2 | 115.9° | 119.7° |
| C3 | C2 | O1 | 121.5° | 120.0° |
| C3 | C2 | N1 | 113.5° | 120.0° |
| O1 | C2 | N1 | 125.0° | 120.0° |
| C2 | N1 | C1 | 119.4° | 120.0° |
| C2 | N1 | H1 | 120.3° | 120.0° |
| C1 | N1 | H1 | 120.3° | 120.0° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.4° | 109.4° |
| N1 | C1 | H14 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | N3 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C12 | C13 | C14 | H7 | 179.7° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.3° |
| C13 | C14 | C15 | C17 | 179.7° | 180.0° |
| C14 | C13 | C12 | H5 | 179.9° | 180.0° |
| C12 | C11 | N3 | C16 | 179.9° | 179.6° |
| C12 | C11 | N3 | C10 | 143.9° | 35.1° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C12 | C11 | C16 | H8 | 179.7° | 179.7° |
| C12 | C11 | N3 | H16 | 36.1° | 145.1° |
| C14 | C15 | C16 | C11 | 0.6° | 0.6° |
| C14 | C15 | C16 | C17 | 179.7° | 179.7° |
| C14 | C15 | C17 | F1 | 42.1° | 120.0° |
| C14 | C15 | C17 | F2 | 79.9° | 0.0° |
| C14 | C15 | C17 | F3 | 162.5° | 120.0° |
| C15 | C14 | C13 | H6 | 179.7° | 180.0° |
| C14 | C15 | C16 | H8 | 179.5° | 179.7° |
| C11 | N3 | C10 | H16 | 180.0° | 179.8° |
| C11 | N3 | C10 | N2 | 173.5° | 174.6° |
| N3 | C11 | C16 | C15 | 179.7° | 179.8° |
| C11 | N3 | C10 | O3 | 6.3° | 5.3° |
| N3 | C11 | C12 | H5 | 0.0° | 0.1° |
| N3 | C11 | C16 | H8 | 0.3° | 0.1° |
| C16 | C11 | N3 | C10 | 36.2° | 145.3° |
| C11 | C16 | C15 | H8 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 179.7° | 179.7° |
| C16 | C11 | C12 | H5 | 179.9° | 179.7° |
| C16 | C11 | N3 | H16 | 143.8° | 34.5° |
| N3 | C10 | N2 | O3 | 179.7° | 179.9° |
| N3 | C10 | N2 | C9 | 171.3° | 175.4° |
| N3 | C10 | N2 | H15 | 8.7° | 4.5° |
| C10 | N2 | C9 | H15 | 180.0° | 179.9° |
| C10 | N2 | C9 | C18 | 167.1° | 144.9° |
| C10 | N2 | C9 | C8 | 13.0° | 35.1° |
| N2 | C10 | N3 | H16 | 6.5° | 5.6° |
| C9 | N2 | C10 | O3 | 8.4° | 4.5° |
| N2 | C9 | C18 | C8 | 179.9° | 179.9° |
| N2 | C9 | C18 | C19 | 179.7° | 180.0° |
| N2 | C9 | C8 | C7 | 179.9° | 180.0° |
| N2 | C9 | C8 | H4 | 0.0° | 0.0° |
| N2 | C9 | C18 | H9 | 0.3° | 0.1° |
| C16 | C15 | C17 | F1 | 137.7° | 60.3° |
| C16 | C15 | C17 | F2 | 100.4° | 179.7° |
| C16 | C15 | C17 | F3 | 17.2° | 59.7° |
| C16 | C15 | C14 | H7 | 179.5° | 179.8° |
| C15 | C17 | F1 | F2 | 124.3° | 119.9° |
| C15 | C17 | F1 | F3 | 123.4° | 120.0° |
| C15 | C17 | F2 | F3 | 122.1° | 120.0° |
| C17 | C15 | C14 | H7 | 0.3° | 0.1° |
| C17 | C15 | C16 | H8 | 0.3° | 0.0° |
| O3 | C10 | N2 | H15 | 171.6° | 175.5° |
| O3 | C10 | N3 | H16 | 173.7° | 174.5° |
| C9 | C18 | C19 | H9 | 180.0° | 179.9° |
| C9 | C18 | C19 | C6 | 0.7° | 0.2° |
| C18 | C9 | C8 | C7 | 0.0° | 0.0° |
| C18 | C9 | C8 | H4 | 179.9° | 180.0° |
| C18 | C9 | N2 | H15 | 12.8° | 35.0° |
| C9 | C18 | C19 | H17 | 179.3° | 180.0° |
| C19 | C18 | C9 | C8 | 0.2° | 0.1° |
| C18 | C19 | C6 | H17 | 180.0° | 179.8° |
| C18 | C19 | C6 | C7 | 0.9° | 0.5° |
| C18 | C19 | C6 | O2 | 178.8° | 179.8° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.3° |
| C9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C8 | C9 | C18 | H9 | 179.8° | 180.0° |
| C8 | C9 | N2 | H15 | 167.1° | 144.9° |
| F1 | C17 | F2 | F3 | 114.1° | 120.1° |
| C19 | C6 | C7 | C8 | 0.6° | 0.6° |
| C19 | C6 | C7 | O2 | 177.9° | 179.7° |
| C19 | C6 | O2 | C5 | 112.5° | 104.4° |
| C19 | C6 | C7 | H3 | 179.4° | 179.7° |
| C6 | C19 | C18 | H9 | 179.3° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 179.7° |
| C8 | C7 | C6 | O2 | 178.5° | 179.7° |
| C7 | C6 | O2 | C5 | 69.6° | 75.3° |
| C6 | C7 | C8 | H4 | 179.9° | 179.7° |
| C7 | C6 | C19 | H17 | 179.1° | 179.7° |
| C6 | O2 | C5 | C20 | 20.9° | 175.1° |
| C6 | O2 | C5 | C4 | 159.7° | 4.8° |
| O2 | C6 | C7 | H3 | 1.5° | 0.0° |
| O2 | C6 | C19 | H17 | 1.2° | 0.0° |
| O2 | C5 | C20 | C4 | 179.4° | 180.0° |
| O2 | C5 | C20 | C21 | 179.6° | 179.9° |
| O2 | C5 | C4 | C3 | 179.8° | 180.0° |
| O2 | C5 | C4 | H2 | 0.2° | 0.1° |
| O2 | C5 | C20 | H10 | 0.4° | 0.0° |
| C5 | C20 | C21 | H10 | 180.0° | 179.9° |
| C20 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | C20 | C21 | N4 | 0.0° | 0.1° |
| C20 | C5 | C4 | H2 | 179.6° | 180.0° |
| C5 | C20 | C21 | H11 | 180.0° | 180.0° |
| C4 | C5 | C20 | C21 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | N4 | 0.4° | 0.1° |
| C5 | C4 | C3 | C2 | 179.6° | 179.7° |
| C4 | C5 | C20 | H10 | 179.8° | 179.9° |
| C20 | C21 | N4 | H11 | 180.0° | 179.9° |
| C20 | C21 | N4 | C3 | 0.0° | 0.0° |
| C4 | C3 | N4 | C21 | 0.2° | 0.1° |
| C4 | C3 | N4 | C2 | 179.2° | 179.8° |
| C4 | C3 | C2 | O1 | 0.2° | 0.2° |
| C4 | C3 | C2 | N1 | 178.9° | 179.8° |
| C21 | N4 | C3 | C2 | 179.4° | 179.7° |
| N4 | C21 | C20 | H10 | 180.0° | 180.0° |
| N4 | C3 | C2 | O1 | 179.1° | 180.0° |
| N4 | C3 | C2 | N1 | 0.4° | 0.0° |
| N4 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | N4 | C21 | H11 | 180.0° | 179.9° |
| C3 | C2 | O1 | N1 | 178.6° | 180.0° |
| C3 | C2 | N1 | C1 | 172.9° | 180.0° |
| C3 | C2 | N1 | H1 | 7.0° | 0.2° |
| C2 | C3 | C4 | H2 | 0.4° | 0.2° |
| O1 | C2 | N1 | C1 | 8.4° | 0.0° |
| O1 | C2 | N1 | H1 | 171.6° | 179.8° |
| C2 | N1 | C1 | H1 | 180.0° | 179.8° |
| C2 | N1 | C1 | H12 | 180.0° | 60.2° |
| C2 | N1 | C1 | H13 | 60.0° | 59.8° |
| C2 | N1 | C1 | H14 | 60.0° | 179.7° |
| N1 | C1 | H12 | H13 | 120.0° | 119.9° |
| N1 | C1 | H12 | H14 | 120.0° | 120.1° |
| N1 | C1 | H13 | H14 | 120.0° | 120.0° |
| H1 | N1 | C1 | H12 | 0.0° | 120.0° |
| H1 | N1 | C1 | H13 | 120.0° | 120.1° |
| H1 | N1 | C1 | H14 | 120.0° | 0.1° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H5 | C12 | C13 | H6 | 0.1° | 0.0° |
| H6 | C13 | C14 | H7 | 0.3° | 0.0° |
| H9 | C18 | C19 | H17 | 0.7° | 0.1° |
| H10 | C20 | C21 | H11 | 0.0° | 0.1° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
