FFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.73Å | |
| C18 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.42Å | |
| N | C5 | sing | 1.38Å | 1.40Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C17 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.33Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C6 | sing | 1.42Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.39Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| O | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| O | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C18 | 117.9° | 120.0° |
| CL | C | C1 | 117.8° | 120.0° |
| C | C18 | C4 | 118.2° | 119.9° |
| C18 | C | C1 | 124.2° | 120.1° |
| C | C18 | H11 | 120.9° | 120.0° |
| C18 | C4 | N | 114.3° | 120.0° |
| C18 | C4 | C3 | 119.1° | 119.9° |
| C4 | C18 | H11 | 120.9° | 120.1° |
| C | C1 | C2 | 117.2° | 120.1° |
| C | C1 | H7 | 121.4° | 119.9° |
| C4 | N | C5 | 132.0° | 120.0° |
| N | C4 | C3 | 126.4° | 120.1° |
| C4 | N | H6 | 114.0° | 120.0° |
| N | C5 | N3 | 118.4° | 118.6° |
| N | C5 | N1 | 114.9° | 118.6° |
| C5 | N | H6 | 114.0° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C2 | C1 | H7 | 121.4° | 119.9° |
| C1 | C2 | H12 | 119.4° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | H13 | 120.0° | 120.0° |
| C5 | N3 | C17 | 115.6° | 120.4° |
| N3 | C5 | N1 | 126.5° | 122.8° |
| N3 | C17 | C16 | 116.9° | 121.9° |
| N3 | C17 | C12 | 123.4° | 118.8° |
| C17 | C16 | C15 | 119.1° | 119.6° |
| C16 | C17 | C12 | 119.7° | 119.3° |
| C17 | C16 | H10 | 120.4° | 120.2° |
| C16 | C15 | C14 | 121.1° | 121.0° |
| C16 | C15 | H5 | 119.5° | 119.5° |
| C15 | C16 | H10 | 120.5° | 120.2° |
| C5 | N1 | C6 | 115.8° | 121.4° |
| C17 | C12 | C6 | 115.9° | 118.3° |
| C17 | C12 | C13 | 119.8° | 119.7° |
| C15 | C14 | C13 | 120.3° | 120.9° |
| C14 | C15 | H5 | 119.4° | 119.5° |
| C15 | C14 | H9 | 119.9° | 119.6° |
| C3 | C2 | H12 | 119.5° | 119.9° |
| C2 | C3 | H13 | 120.0° | 120.0° |
| N1 | C6 | C12 | 122.8° | 118.3° |
| N1 | C6 | N2 | 117.1° | 120.8° |
| C6 | C12 | C13 | 124.3° | 122.0° |
| C12 | C6 | N2 | 120.1° | 120.9° |
| C12 | C13 | C14 | 120.0° | 119.5° |
| C12 | C13 | H4 | 120.0° | 120.3° |
| C14 | C13 | H4 | 120.0° | 120.2° |
| C13 | C14 | H9 | 119.8° | 119.6° |
| C6 | N2 | C7 | 120.0° | 120.0° |
| C6 | N2 | H15 | 106.8° | 120.0° |
| N2 | C7 | C8 | 112.8° | 109.5° |
| N2 | C7 | H1 | 108.6° | 109.5° |
| N2 | C7 | H2 | 108.6° | 109.4° |
| C7 | N2 | H15 | 106.8° | 120.0° |
| C7 | C8 | O | 117.6° | 125.7° |
| C7 | C8 | C11 | 131.6° | 125.8° |
| C8 | C7 | H1 | 108.6° | 109.5° |
| C8 | C7 | H2 | 108.6° | 109.4° |
| C8 | O | C9 | 106.4° | 109.4° |
| O | C8 | C11 | 110.8° | 108.4° |
| O | C9 | C10 | 110.4° | 108.4° |
| O | C9 | H14 | 124.8° | 125.8° |
| C8 | C11 | C10 | 106.0° | 106.9° |
| C8 | C11 | H8 | 127.0° | 126.5° |
| C9 | C10 | C11 | 106.4° | 106.8° |
| C9 | C10 | H3 | 126.8° | 126.6° |
| C10 | C9 | H14 | 124.8° | 125.7° |
| C11 | C10 | H3 | 126.8° | 126.6° |
| C10 | C11 | H8 | 127.0° | 126.6° |
| H1 | C7 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C18 | C1 | 179.0° | 179.7° |
| CL | C | C18 | C4 | 178.1° | 179.7° |
| CL | C | C1 | C2 | 178.9° | 180.0° |
| CL | C | C1 | H7 | 1.1° | 0.3° |
| CL | C | C18 | H11 | 1.9° | 0.3° |
| C | C18 | C4 | H11 | 180.0° | 180.0° |
| C | C18 | C4 | N | 173.3° | 179.7° |
| C18 | C | C1 | C2 | 0.1° | 0.2° |
| C | C18 | C4 | C3 | 1.1° | 0.0° |
| C18 | C | C1 | H7 | 179.9° | 180.0° |
| C4 | C18 | C | C1 | 0.9° | 0.0° |
| C18 | C4 | N | C3 | 173.9° | 179.7° |
| C18 | C4 | N | C5 | 165.3° | 34.2° |
| C18 | C4 | C3 | C2 | 0.6° | 0.3° |
| C18 | C4 | N | H6 | 14.7° | 145.8° |
| C18 | C4 | C3 | H13 | 179.4° | 179.7° |
| C | C1 | C2 | H7 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.5° | 0.5° |
| C1 | C | C18 | H11 | 179.1° | 180.0° |
| C | C1 | C2 | H12 | 179.6° | 180.0° |
| C4 | N | C5 | H6 | 180.0° | 179.9° |
| C4 | N | C5 | N3 | 177.4° | 5.6° |
| C4 | N | C5 | N1 | 1.6° | 174.5° |
| N | C4 | C3 | C2 | 173.1° | 180.0° |
| N | C4 | C18 | H11 | 6.7° | 0.3° |
| N | C4 | C3 | H13 | 6.9° | 0.0° |
| C5 | N | C4 | C3 | 8.6° | 146.2° |
| N | C5 | N3 | N1 | 175.2° | 180.0° |
| N | C5 | N3 | C17 | 173.5° | 180.0° |
| N | C5 | N1 | C6 | 173.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | H12 | 180.0° | 179.5° |
| C1 | C2 | C3 | H13 | 179.8° | 179.4° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C3 | C4 | N | H6 | 171.4° | 33.9° |
| C3 | C4 | C18 | H11 | 178.9° | 180.0° |
| C4 | C3 | C2 | H12 | 179.8° | 179.9° |
| C5 | N3 | C17 | C16 | 178.9° | 180.0° |
| C5 | N3 | C17 | C12 | 0.6° | 0.1° |
| N3 | C5 | N1 | C6 | 1.5° | 0.0° |
| N3 | C5 | N | H6 | 2.6° | 174.5° |
| N3 | C17 | C16 | C12 | 179.5° | 180.0° |
| N3 | C17 | C16 | C15 | 179.3° | 179.8° |
| C17 | N3 | C5 | N1 | 1.6° | 0.0° |
| N3 | C17 | C12 | C6 | 0.4° | 0.1° |
| N3 | C17 | C12 | C13 | 179.3° | 180.0° |
| N3 | C17 | C16 | H10 | 0.7° | 0.0° |
| C17 | C16 | C15 | H10 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | C17 | C12 | C6 | 179.9° | 180.0° |
| C16 | C17 | C12 | C13 | 0.2° | 0.0° |
| C17 | C16 | C15 | H5 | 179.9° | 179.9° |
| C15 | C16 | C17 | C12 | 0.2° | 0.1° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C5 | N1 | C6 | C12 | 0.4° | 0.0° |
| C5 | N1 | C6 | N2 | 179.2° | 180.0° |
| N1 | C5 | N | H6 | 178.4° | 5.5° |
| C17 | C12 | C6 | N1 | 0.5° | 0.0° |
| C17 | C12 | C6 | C13 | 179.7° | 180.0° |
| C17 | C12 | C13 | C14 | 0.0° | 0.1° |
| C17 | C12 | C6 | N2 | 180.0° | 180.0° |
| C17 | C12 | C13 | H4 | 180.0° | 180.0° |
| C12 | C17 | C16 | H10 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H4 | 179.9° | 179.9° |
| C14 | C15 | C16 | H10 | 179.9° | 180.0° |
| C3 | C2 | C1 | H7 | 179.5° | 179.7° |
| N1 | C6 | C12 | N2 | 179.6° | 180.0° |
| N1 | C6 | C12 | C13 | 179.2° | 180.0° |
| N1 | C6 | N2 | C7 | 2.0° | 0.0° |
| N1 | C6 | N2 | H15 | 123.5° | 179.9° |
| C6 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C6 | N2 | C7 | 178.4° | 180.0° |
| C6 | C12 | C13 | H4 | 0.3° | 0.0° |
| C12 | C6 | N2 | H15 | 56.9° | 0.1° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C13 | C12 | C6 | N2 | 0.3° | 0.0° |
| C12 | C13 | C14 | H9 | 179.9° | 179.9° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C6 | N2 | C7 | H15 | 121.5° | 179.9° |
| C6 | N2 | C7 | C8 | 91.2° | 180.0° |
| C6 | N2 | C7 | H1 | 148.3° | 60.0° |
| C6 | N2 | C7 | H2 | 29.2° | 60.1° |
| N2 | C7 | C8 | H1 | 120.5° | 120.1° |
| N2 | C7 | C8 | H2 | 120.5° | 119.9° |
| N2 | C7 | C8 | O | 82.7° | 89.7° |
| N2 | C7 | C8 | C11 | 97.6° | 89.9° |
| N2 | C7 | H1 | H2 | 118.5° | 120.0° |
| C7 | C8 | O | C11 | 179.8° | 179.7° |
| C7 | C8 | O | C9 | 179.8° | 180.0° |
| C7 | C8 | C11 | C10 | 179.7° | 180.0° |
| C8 | C7 | H1 | H2 | 118.5° | 120.0° |
| C7 | C8 | C11 | H8 | 0.3° | 0.0° |
| C8 | C7 | N2 | H15 | 30.3° | 0.1° |
| C8 | O | C9 | C10 | 0.0° | 0.2° |
| O | C8 | C11 | C10 | 0.1° | 0.3° |
| O | C8 | C7 | H1 | 156.8° | 30.4° |
| O | C8 | C7 | H2 | 37.8° | 150.4° |
| O | C8 | C11 | H8 | 179.9° | 179.7° |
| C8 | O | C9 | H14 | 179.9° | 180.0° |
| C9 | O | C8 | C11 | 0.0° | 0.3° |
| O | C9 | C10 | H14 | 180.0° | 179.8° |
| O | C9 | C10 | C11 | 0.1° | 0.0° |
| O | C9 | C10 | H3 | 179.9° | 179.8° |
| C8 | C11 | C10 | C9 | 0.1° | 0.2° |
| C8 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C8 | C7 | H1 | 22.9° | 150.0° |
| C11 | C8 | C7 | H2 | 141.9° | 30.0° |
| C8 | C11 | C10 | H3 | 179.9° | 180.0° |
| C9 | C10 | C11 | H3 | 180.0° | 179.8° |
| C9 | C10 | C11 | H8 | 179.9° | 179.8° |
| C11 | C10 | C9 | H14 | 179.9° | 179.8° |
| H1 | C7 | N2 | H15 | 90.3° | 119.9° |
| H2 | C7 | N2 | H15 | 150.7° | 120.0° |
| H3 | C10 | C11 | H8 | 0.1° | 0.0° |
| H3 | C10 | C9 | H14 | 0.1° | 0.0° |
| H4 | C13 | C14 | H9 | 0.1° | 0.0° |
| H5 | C15 | C14 | H9 | 0.1° | 0.1° |
| H5 | C15 | C16 | H10 | 0.1° | 0.1° |
| H7 | C1 | C2 | H12 | 0.5° | 0.2° |
| H12 | C2 | C3 | H13 | 0.2° | 0.1° |
