FCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| F2 | C18 | sing | 1.35Å | 1.34Å | |
| C10 | N4 | sing | 1.47Å | 1.47Å | |
| O2 | C19 | sing | 1.36Å | 1.35Å | |
| C6 | C15 | sing | 1.53Å | 1.52Å | |
| C6 | N4 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| N4 | C4 | sing | 1.38Å | 1.37Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.35Å | 1.37Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C3 | sing | 1.40Å | 1.41Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C20 | F1 | sing | 1.35Å | 1.35Å | |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N5 | sing | 1.40Å | 1.41Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N5 | sing | 1.39Å | 1.35Å | |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.46Å | |
| C2 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | C9 | trip | 1.17Å | 1.18Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.05Å | 1.06Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C12 | C13 | 110.6° | 109.5° |
| C14 | C12 | C11 | 111.3° | 109.4° |
| C14 | C12 | H9 | 108.0° | 109.4° |
| C12 | C14 | H19 | 109.5° | 109.5° |
| C12 | C14 | H20 | 109.5° | 109.4° |
| C12 | C14 | H21 | 109.5° | 109.4° |
| C13 | C12 | C11 | 110.6° | 109.5° |
| C13 | C12 | H9 | 108.1° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.4° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C11 | C10 | 112.9° | 109.4° |
| C12 | C11 | H7 | 108.6° | 109.5° |
| C12 | C11 | H8 | 108.6° | 109.5° |
| C11 | C12 | H9 | 108.1° | 109.5° |
| C11 | C10 | N4 | 113.8° | 109.4° |
| C11 | C10 | H5 | 108.4° | 109.5° |
| C11 | C10 | H6 | 108.4° | 109.5° |
| C10 | C11 | H7 | 108.6° | 109.5° |
| C10 | C11 | H8 | 108.6° | 109.5° |
| F2 | C18 | C19 | 118.2° | 120.0° |
| F2 | C18 | C17 | 119.4° | 120.0° |
| C10 | N4 | C6 | 118.6° | 111.0° |
| C10 | N4 | C4 | 120.9° | 111.0° |
| N4 | C10 | H5 | 108.4° | 109.5° |
| N4 | C10 | H6 | 108.4° | 109.4° |
| O2 | C19 | C18 | 120.3° | 120.0° |
| O2 | C19 | C20 | 122.1° | 120.0° |
| C19 | O2 | H23 | 109.5° | 113.9° |
| C15 | C6 | N4 | 111.1° | 109.3° |
| C15 | C6 | C5 | 111.4° | 109.3° |
| C15 | C6 | H1 | 106.1° | 109.4° |
| C6 | C15 | H10 | 109.5° | 109.5° |
| C6 | C15 | H11 | 109.5° | 109.5° |
| C6 | C15 | H12 | 109.5° | 109.4° |
| N4 | C6 | C5 | 114.8° | 110.3° |
| C6 | N4 | C4 | 120.5° | 112.1° |
| N4 | C6 | H1 | 106.6° | 109.3° |
| C6 | C5 | O1 | 120.1° | 120.3° |
| C6 | C5 | N3 | 118.3° | 119.4° |
| C5 | C6 | H1 | 106.2° | 109.2° |
| N4 | C4 | N1 | 118.5° | 120.9° |
| N4 | C4 | C3 | 119.9° | 120.3° |
| C19 | C18 | C17 | 122.4° | 120.0° |
| C18 | C19 | C20 | 117.6° | 120.0° |
| C18 | C17 | C16 | 118.8° | 120.0° |
| C18 | C17 | H13 | 120.6° | 120.0° |
| O1 | C5 | N3 | 121.6° | 120.3° |
| C19 | C20 | F1 | 119.0° | 120.0° |
| C19 | C20 | C21 | 121.8° | 120.0° |
| C5 | N3 | C3 | 122.0° | 118.3° |
| C5 | N3 | C7 | 118.6° | 120.9° |
| C17 | C16 | C21 | 120.0° | 120.0° |
| C17 | C16 | N5 | 122.0° | 120.0° |
| C16 | C17 | H13 | 120.6° | 120.0° |
| N1 | C4 | C3 | 121.5° | 118.8° |
| C4 | N1 | C1 | 117.2° | 120.4° |
| C4 | C3 | N3 | 120.5° | 119.7° |
| C4 | C3 | C2 | 116.5° | 119.0° |
| N1 | C1 | N5 | 119.2° | 119.0° |
| N1 | C1 | N2 | 124.9° | 122.0° |
| C3 | N3 | C7 | 119.3° | 120.8° |
| N3 | C3 | C2 | 123.1° | 121.3° |
| N3 | C7 | C8 | 113.0° | 109.5° |
| N3 | C7 | H2 | 108.6° | 109.4° |
| N3 | C7 | H3 | 108.6° | 109.5° |
| F1 | C20 | C21 | 119.2° | 120.0° |
| C20 | C21 | C16 | 119.4° | 120.0° |
| C20 | C21 | H14 | 120.3° | 120.0° |
| C21 | C16 | N5 | 118.0° | 120.0° |
| C16 | C21 | H14 | 120.3° | 120.0° |
| C16 | N5 | C1 | 131.6° | 120.0° |
| C16 | N5 | H22 | 114.2° | 120.0° |
| C3 | C2 | N2 | 121.8° | 118.8° |
| C3 | C2 | H15 | 119.1° | 120.6° |
| N5 | C1 | N2 | 115.8° | 119.0° |
| C1 | N5 | H22 | 114.2° | 120.0° |
| C1 | N2 | C2 | 118.0° | 121.0° |
| C7 | C8 | C9 | 178.6° | 179.9° |
| C8 | C7 | H2 | 108.6° | 109.5° |
| C8 | C7 | H3 | 108.6° | 109.5° |
| N2 | C2 | H15 | 119.1° | 120.6° |
| C8 | C9 | H4 | 180.0° | 180.0° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H16 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H19 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C12 | C13 | C11 | 123.8° | 120.0° |
| C14 | C12 | C13 | H9 | 118.1° | 120.0° |
| C14 | C12 | C11 | H9 | 118.5° | 119.9° |
| C14 | C12 | C11 | C10 | 174.0° | 175.0° |
| C14 | C12 | C11 | H7 | 65.5° | 65.0° |
| C14 | C12 | C11 | H8 | 53.5° | 55.0° |
| C14 | C12 | C13 | H16 | 180.0° | 60.0° |
| C14 | C12 | C13 | H17 | 60.0° | 60.0° |
| C14 | C12 | C13 | H18 | 60.0° | 180.0° |
| C12 | C14 | H19 | H20 | 120.0° | 120.0° |
| C12 | C14 | H19 | H21 | 120.0° | 120.0° |
| C12 | C14 | H20 | H21 | 120.0° | 120.0° |
| C13 | C12 | C11 | H9 | 118.1° | 120.0° |
| C13 | C12 | C11 | C10 | 50.6° | 65.0° |
| C13 | C12 | C11 | H7 | 171.1° | 55.0° |
| C13 | C12 | C11 | H8 | 69.9° | 175.0° |
| C12 | C13 | H16 | H17 | 120.0° | 120.0° |
| C12 | C13 | H16 | H18 | 120.0° | 120.0° |
| C12 | C13 | H17 | H18 | 120.0° | 120.0° |
| C13 | C12 | C14 | H19 | 180.0° | 180.0° |
| C13 | C12 | C14 | H20 | 60.0° | 60.0° |
| C13 | C12 | C14 | H21 | 60.0° | 60.0° |
| C12 | C11 | C10 | H7 | 120.5° | 120.0° |
| C12 | C11 | C10 | H8 | 120.5° | 120.0° |
| C12 | C11 | C10 | N4 | 170.0° | 178.3° |
| C12 | C11 | C10 | H5 | 69.4° | 61.6° |
| C12 | C11 | C10 | H6 | 49.3° | 58.4° |
| C12 | C11 | H7 | H8 | 118.4° | 120.0° |
| C11 | C12 | C13 | H16 | 56.2° | 60.0° |
| C11 | C12 | C13 | H17 | 63.9° | 180.0° |
| C11 | C12 | C13 | H18 | 176.2° | 60.0° |
| C11 | C12 | C14 | H19 | 56.6° | 60.0° |
| C11 | C12 | C14 | H20 | 176.6° | 180.0° |
| C11 | C12 | C14 | H21 | 63.4° | 60.0° |
| C11 | C10 | N4 | H5 | 120.6° | 120.0° |
| C11 | C10 | N4 | H6 | 120.6° | 120.0° |
| C11 | C10 | N4 | C6 | 96.1° | 64.7° |
| C11 | C10 | N4 | C4 | 85.3° | 170.0° |
| C11 | C10 | H5 | H6 | 118.0° | 120.1° |
| C10 | C11 | H7 | H8 | 118.4° | 120.0° |
| C10 | C11 | C12 | H9 | 67.5° | 55.1° |
| F2 | C18 | C19 | O2 | 0.3° | 0.1° |
| F2 | C18 | C19 | C17 | 180.0° | 180.0° |
| F2 | C18 | C19 | C20 | 179.7° | 180.0° |
| F2 | C18 | C17 | C16 | 179.8° | 180.0° |
| F2 | C18 | C17 | H13 | 0.2° | 0.0° |
| C10 | N4 | C6 | C15 | 74.8° | 55.1° |
| C10 | N4 | C6 | C4 | 178.6° | 124.7° |
| C10 | N4 | C6 | C5 | 157.7° | 175.2° |
| C10 | N4 | C4 | N1 | 14.2° | 20.0° |
| C10 | N4 | C4 | C3 | 165.5° | 160.4° |
| C10 | N4 | C6 | H1 | 40.5° | 64.7° |
| N4 | C10 | H5 | H6 | 118.0° | 119.9° |
| N4 | C10 | C11 | H7 | 49.5° | 61.7° |
| N4 | C10 | C11 | H8 | 69.5° | 58.3° |
| O2 | C19 | C18 | C20 | 179.4° | 179.9° |
| O2 | C19 | C18 | C17 | 179.6° | 180.0° |
| O2 | C19 | C20 | F1 | 0.6° | 0.1° |
| O2 | C19 | C20 | C21 | 179.5° | 180.0° |
| C15 | C6 | N4 | C5 | 127.5° | 120.2° |
| C15 | C6 | N4 | H1 | 115.2° | 119.7° |
| C15 | C6 | C5 | H1 | 115.1° | 119.6° |
| C15 | C6 | N4 | C4 | 103.8° | 69.7° |
| C15 | C6 | C5 | O1 | 67.8° | 94.8° |
| C15 | C6 | C5 | N3 | 111.7° | 85.2° |
| C6 | C15 | H10 | H11 | 120.0° | 120.0° |
| C6 | C15 | H10 | H12 | 120.0° | 120.0° |
| C6 | C15 | H11 | H12 | 120.0° | 119.9° |
| N4 | C6 | C5 | H1 | 117.5° | 120.2° |
| N4 | C6 | C5 | O1 | 164.8° | 145.0° |
| N4 | C6 | C5 | N3 | 15.6° | 35.0° |
| C6 | N4 | C4 | N1 | 164.4° | 144.7° |
| C6 | N4 | C4 | C3 | 15.9° | 35.7° |
| C6 | N4 | C10 | H5 | 24.6° | 55.3° |
| C6 | N4 | C10 | H6 | 143.3° | 175.3° |
| N4 | C6 | C15 | H10 | 180.0° | 51.7° |
| N4 | C6 | C15 | H11 | 60.0° | 171.7° |
| N4 | C6 | C15 | H12 | 60.0° | 68.3° |
| C5 | C6 | N4 | C4 | 23.7° | 50.5° |
| C6 | C5 | O1 | N3 | 179.6° | 180.0° |
| C6 | C5 | N3 | C3 | 0.3° | 1.4° |
| C6 | C5 | N3 | C7 | 179.2° | 178.6° |
| C5 | C6 | C15 | H10 | 50.7° | 69.1° |
| C5 | C6 | C15 | H11 | 170.7° | 51.0° |
| C5 | C6 | C15 | H12 | 69.3° | 170.9° |
| N4 | C4 | N1 | C3 | 179.7° | 179.7° |
| N4 | C4 | N1 | C1 | 179.6° | 179.6° |
| N4 | C4 | C3 | N3 | 0.8° | 0.7° |
| N4 | C4 | C3 | C2 | 179.8° | 179.6° |
| C4 | N4 | C6 | H1 | 140.9° | 170.6° |
| C4 | N4 | C10 | H5 | 154.0° | 70.0° |
| C4 | N4 | C10 | H6 | 35.3° | 50.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | F1 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C17 | H13 | 179.8° | 180.0° |
| C18 | C19 | O2 | H23 | 180.0° | 90.1° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.0° | 0.0° |
| C18 | C17 | C16 | N5 | 179.9° | 179.7° |
| O1 | C5 | N3 | C3 | 179.8° | 178.6° |
| O1 | C5 | N3 | C7 | 1.3° | 1.4° |
| O1 | C5 | C6 | H1 | 47.3° | 24.8° |
| C19 | C20 | F1 | C21 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C19 | C20 | C21 | H14 | 179.8° | 179.7° |
| C20 | C19 | O2 | H23 | 0.6° | 90.0° |
| C5 | N3 | C3 | C4 | 8.8° | 17.3° |
| C5 | N3 | C3 | C7 | 178.9° | 180.0° |
| C5 | N3 | C3 | C2 | 172.3° | 162.4° |
| C5 | N3 | C7 | C8 | 88.9° | 90.0° |
| N3 | C5 | C6 | H1 | 133.1° | 155.1° |
| C5 | N3 | C7 | H2 | 150.5° | 30.0° |
| C5 | N3 | C7 | H3 | 31.6° | 150.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.0° |
| C17 | C16 | C21 | N5 | 179.8° | 179.7° |
| C17 | C16 | N5 | C1 | 9.7° | 33.4° |
| C17 | C16 | C21 | H14 | 179.8° | 179.8° |
| C17 | C16 | N5 | H22 | 170.3° | 146.6° |
| N1 | C4 | C3 | N3 | 178.9° | 179.6° |
| N1 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | N1 | C1 | N5 | 179.6° | 180.0° |
| C4 | N1 | C1 | N2 | 1.0° | 0.0° |
| C3 | C4 | N1 | C1 | 0.7° | 0.1° |
| C4 | C3 | N3 | C2 | 178.9° | 179.7° |
| C4 | C3 | N3 | C7 | 170.1° | 162.7° |
| C4 | C3 | C2 | N2 | 0.2° | 0.1° |
| C4 | C3 | C2 | H15 | 179.8° | 179.9° |
| N1 | C1 | N5 | C16 | 17.6° | 174.8° |
| N1 | C1 | N5 | N2 | 178.7° | 180.0° |
| N1 | C1 | N2 | C2 | 0.7° | 0.0° |
| N1 | C1 | N5 | H22 | 162.3° | 5.3° |
| C3 | N3 | C7 | C8 | 92.1° | 90.0° |
| N3 | C3 | C2 | N2 | 179.2° | 179.6° |
| C3 | N3 | C7 | H2 | 28.4° | 150.0° |
| C3 | N3 | C7 | H3 | 147.4° | 30.0° |
| N3 | C3 | C2 | H15 | 0.8° | 0.3° |
| C7 | N3 | C3 | C2 | 8.8° | 17.6° |
| N3 | C7 | C8 | H2 | 120.5° | 120.0° |
| N3 | C7 | C8 | H3 | 120.5° | 120.0° |
| N3 | C7 | C8 | C9 | 60.3° | 14.5° |
| N3 | C7 | H2 | H3 | 118.4° | 120.0° |
| F1 | C20 | C21 | C16 | 179.8° | 180.0° |
| F1 | C20 | C21 | H14 | 0.2° | 0.2° |
| C20 | C21 | C16 | H14 | 180.0° | 179.8° |
| C20 | C21 | C16 | N5 | 180.0° | 179.7° |
| C21 | C16 | N5 | C1 | 170.1° | 146.8° |
| C21 | C16 | C17 | H13 | 180.0° | 180.0° |
| C21 | C16 | N5 | H22 | 9.9° | 33.1° |
| C16 | N5 | C1 | H22 | 180.0° | 179.9° |
| C16 | N5 | C1 | N2 | 161.1° | 5.2° |
| N5 | C16 | C17 | H13 | 0.2° | 0.3° |
| N5 | C16 | C21 | H14 | 0.0° | 0.0° |
| C3 | C2 | N2 | C1 | 0.1° | 0.0° |
| C3 | C2 | N2 | H15 | 180.0° | 180.0° |
| N5 | C1 | N2 | C2 | 179.4° | 179.9° |
| C1 | N2 | C2 | H15 | 179.9° | 180.0° |
| N2 | C1 | N5 | H22 | 19.0° | 174.8° |
| C8 | C7 | H2 | H3 | 118.4° | 120.0° |
| C7 | C8 | C9 | H4 | 94.8° | 162.1° |
| C9 | C8 | C7 | H2 | 60.2° | 134.5° |
| C9 | C8 | C7 | H3 | 179.1° | 105.6° |
| H1 | C6 | C15 | H10 | 64.5° | 171.4° |
| H1 | C6 | C15 | H11 | 55.5° | 68.6° |
| H1 | C6 | C15 | H12 | 175.5° | 51.4° |
| H5 | C10 | C11 | H7 | 170.1° | 58.3° |
| H5 | C10 | C11 | H8 | 51.1° | 178.3° |
| H6 | C10 | C11 | H7 | 71.2° | 178.4° |
| H6 | C10 | C11 | H8 | 169.8° | 61.6° |
| H7 | C11 | C12 | H9 | 53.0° | 175.0° |
| H8 | C11 | C12 | H9 | 172.0° | 65.0° |
| H9 | C12 | C13 | H16 | 61.9° | 180.0° |
| H9 | C12 | C13 | H17 | 178.1° | 60.0° |
| H9 | C12 | C13 | H18 | 58.1° | 60.0° |
| H9 | C12 | C14 | H19 | 61.9° | 60.0° |
| H9 | C12 | C14 | H20 | 58.1° | 60.0° |
| H9 | C12 | C14 | H21 | 178.1° | 180.0° |
| H10 | C15 | H11 | H12 | 119.9° | 120.0° |
| H16 | C13 | H17 | H18 | 120.0° | 120.0° |
| H19 | C14 | H20 | H21 | 120.0° | 120.1° |
