FBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C2 | sing | 1.35Å | 1.35Å | |
| N2 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| N1 | C6 | sing | 1.40Å | 1.42Å | |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C7 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N4 | sing | 1.47Å | 1.50Å | |
| C9 | N4 | sing | 1.40Å | 1.42Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C11 | sing | 1.35Å | 1.37Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N5 | sing | 1.38Å | 1.38Å | |
| C4 | F1 | sing | 1.35Å | 1.35Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| N5 | C17 | sing | 1.47Å | 1.46Å | |
| C12 | C18 | sing | 1.53Å | 1.52Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C2 | C1 | 119.2° | 120.0° |
| F2 | C2 | C3 | 119.0° | 120.0° |
| C8 | N2 | C7 | 117.7° | 120.9° |
| N2 | C8 | C9 | 121.9° | 118.9° |
| N2 | C8 | H4 | 119.0° | 120.5° |
| N2 | C7 | N1 | 116.0° | 119.0° |
| N2 | C7 | N3 | 125.1° | 122.0° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C1 | C2 | C3 | 121.9° | 120.0° |
| C2 | C1 | H9 | 120.4° | 120.0° |
| C1 | C6 | N1 | 117.2° | 119.9° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C1 | H9 | 120.3° | 120.0° |
| C7 | N1 | C6 | 131.2° | 120.0° |
| N1 | C7 | N3 | 118.9° | 119.0° |
| C7 | N1 | H8 | 114.4° | 120.0° |
| N1 | C6 | C5 | 122.8° | 120.1° |
| C6 | N1 | H8 | 114.4° | 120.1° |
| C8 | C9 | N4 | 123.6° | 121.4° |
| C8 | C9 | C10 | 116.3° | 118.9° |
| C9 | C8 | H4 | 119.0° | 120.6° |
| C2 | C3 | O1 | 122.1° | 120.0° |
| C2 | C3 | C4 | 117.8° | 120.0° |
| C13 | C14 | C15 | 111.6° | 109.4° |
| C14 | C13 | N4 | 112.8° | 109.4° |
| C13 | C14 | H1 | 108.9° | 109.4° |
| C13 | C14 | H2 | 108.9° | 109.5° |
| C14 | C13 | H6 | 108.6° | 109.5° |
| C14 | C13 | H7 | 108.6° | 109.5° |
| C14 | C15 | C16 | 113.4° | 109.5° |
| C15 | C14 | H1 | 108.9° | 109.5° |
| C15 | C14 | H2 | 108.9° | 109.5° |
| C14 | C15 | H11 | 108.5° | 109.4° |
| C14 | C15 | H12 | 108.5° | 109.5° |
| C16 | C15 | H11 | 108.5° | 109.5° |
| C16 | C15 | H12 | 108.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C7 | N3 | C10 | 117.6° | 120.4° |
| C6 | C5 | C4 | 119.0° | 120.0° |
| C6 | C5 | H3 | 120.5° | 120.0° |
| C13 | N4 | C9 | 120.5° | 120.8° |
| C13 | N4 | C11 | 118.1° | 120.9° |
| N4 | C13 | H6 | 108.6° | 109.5° |
| N4 | C13 | H7 | 108.6° | 109.4° |
| N4 | C9 | C10 | 120.1° | 119.7° |
| C9 | N4 | C11 | 121.4° | 118.3° |
| C9 | C10 | N3 | 121.3° | 118.8° |
| C9 | C10 | N5 | 119.9° | 120.2° |
| O1 | C3 | C4 | 120.1° | 120.0° |
| C3 | O1 | H10 | 109.5° | 114.0° |
| C3 | C4 | C5 | 122.1° | 120.0° |
| C3 | C4 | F1 | 118.4° | 119.9° |
| N3 | C10 | N5 | 118.8° | 120.9° |
| N4 | C11 | O2 | 121.9° | 120.4° |
| N4 | C11 | C12 | 118.1° | 119.3° |
| C5 | C4 | F1 | 119.5° | 120.1° |
| C4 | C5 | H3 | 120.5° | 120.0° |
| C10 | N5 | C12 | 119.1° | 112.1° |
| C10 | N5 | C17 | 122.0° | 111.0° |
| O2 | C11 | C12 | 120.0° | 120.3° |
| C11 | C12 | N5 | 112.9° | 110.3° |
| C11 | C12 | C18 | 110.7° | 109.3° |
| C11 | C12 | H5 | 107.5° | 109.4° |
| C12 | N5 | C17 | 118.9° | 110.8° |
| N5 | C12 | C18 | 110.1° | 109.3° |
| N5 | C12 | H5 | 108.0° | 109.2° |
| N5 | C17 | H16 | 109.5° | 109.5° |
| N5 | C17 | H17 | 109.5° | 109.5° |
| N5 | C17 | H18 | 109.5° | 109.5° |
| C18 | C12 | H5 | 107.5° | 109.3° |
| C12 | C18 | H19 | 109.5° | 109.5° |
| C12 | C18 | H20 | 109.4° | 109.4° |
| C12 | C18 | H21 | 109.4° | 109.5° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C2 | C1 | C3 | 179.9° | 179.6° |
| F2 | C2 | C1 | C6 | 179.6° | 180.0° |
| F2 | C2 | C3 | O1 | 0.1° | 0.3° |
| F2 | C2 | C3 | C4 | 179.8° | 179.7° |
| F2 | C2 | C1 | H9 | 0.4° | 0.4° |
| C8 | N2 | C7 | N1 | 179.4° | 180.0° |
| N2 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | N2 | C7 | N3 | 1.0° | 0.1° |
| N2 | C8 | C9 | N4 | 179.5° | 179.9° |
| N2 | C8 | C9 | C10 | 0.1° | 0.0° |
| N2 | C7 | N1 | N3 | 178.5° | 180.0° |
| N2 | C7 | N1 | C6 | 146.9° | 5.6° |
| C7 | N2 | C8 | C9 | 0.5° | 0.1° |
| N2 | C7 | N3 | C10 | 1.2° | 0.0° |
| C7 | N2 | C8 | H4 | 179.6° | 180.0° |
| N2 | C7 | N1 | H8 | 33.1° | 174.5° |
| C2 | C1 | C6 | H9 | 180.0° | 179.6° |
| C2 | C1 | C6 | N1 | 179.1° | 179.7° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C1 | C2 | C3 | O1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C6 | N1 | C7 | 158.4° | 146.3° |
| C1 | C6 | N1 | C5 | 178.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.4° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H3 | 179.4° | 179.9° |
| C1 | C6 | N1 | H8 | 21.6° | 33.7° |
| C7 | N1 | C6 | H8 | 180.0° | 180.0° |
| C7 | N1 | C6 | C5 | 23.1° | 33.7° |
| N1 | C7 | N3 | C10 | 179.5° | 180.0° |
| C6 | N1 | C7 | N3 | 34.6° | 174.5° |
| N1 | C6 | C5 | C4 | 179.1° | 180.0° |
| N1 | C6 | C5 | H3 | 0.9° | 0.1° |
| N1 | C6 | C1 | H9 | 0.9° | 0.1° |
| C8 | C9 | N4 | C13 | 3.9° | 17.7° |
| C8 | C9 | N4 | C10 | 179.4° | 179.8° |
| C8 | C9 | C10 | N3 | 0.2° | 0.0° |
| C8 | C9 | N4 | C11 | 175.2° | 162.2° |
| C8 | C9 | C10 | N5 | 179.4° | 179.5° |
| C2 | C3 | O1 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | F1 | 179.9° | 179.9° |
| C3 | C2 | C1 | H9 | 179.7° | 180.0° |
| C2 | C3 | O1 | H10 | 180.0° | 90.0° |
| C13 | C14 | C15 | H1 | 120.3° | 119.9° |
| C13 | C14 | C15 | H2 | 120.3° | 120.0° |
| C13 | C14 | C15 | C16 | 176.2° | 180.0° |
| C14 | C13 | N4 | H6 | 120.5° | 120.1° |
| C14 | C13 | N4 | H7 | 120.5° | 119.9° |
| C14 | C13 | N4 | C9 | 81.6° | 90.1° |
| C14 | C13 | N4 | C11 | 99.3° | 90.0° |
| C13 | C14 | H1 | H2 | 119.0° | 120.0° |
| C14 | C13 | H6 | H7 | 118.5° | 120.0° |
| C13 | C14 | C15 | H11 | 55.6° | 60.1° |
| C13 | C14 | C15 | H12 | 63.2° | 59.9° |
| C14 | C15 | C16 | H11 | 120.6° | 119.9° |
| C14 | C15 | C16 | H12 | 120.6° | 120.0° |
| C15 | C14 | C13 | N4 | 83.7° | 180.0° |
| C15 | C14 | H1 | H2 | 119.0° | 120.1° |
| C15 | C14 | C13 | H6 | 36.8° | 59.9° |
| C15 | C14 | C13 | H7 | 155.8° | 60.1° |
| C14 | C15 | H11 | H12 | 118.2° | 120.0° |
| C14 | C15 | C16 | H13 | 180.0° | 60.0° |
| C14 | C15 | C16 | H14 | 60.0° | 60.0° |
| C14 | C15 | C16 | H15 | 60.0° | 179.9° |
| C16 | C15 | C14 | H1 | 63.5° | 60.1° |
| C16 | C15 | C14 | H2 | 55.9° | 60.0° |
| C16 | C15 | H11 | H12 | 118.2° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C7 | N3 | C10 | C9 | 0.7° | 0.0° |
| C7 | N3 | C10 | N5 | 178.9° | 179.5° |
| N3 | C7 | N1 | H8 | 145.4° | 5.5° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | F1 | 179.6° | 180.0° |
| C5 | C6 | N1 | H8 | 156.9° | 146.3° |
| C5 | C6 | C1 | H9 | 179.5° | 179.9° |
| C13 | N4 | C9 | C11 | 179.1° | 179.9° |
| C13 | N4 | C9 | C10 | 176.7° | 162.4° |
| C13 | N4 | C11 | O2 | 10.4° | 1.4° |
| C13 | N4 | C11 | C12 | 167.6° | 178.9° |
| N4 | C13 | C14 | H1 | 36.7° | 60.1° |
| N4 | C13 | C14 | H2 | 156.0° | 60.0° |
| N4 | C13 | H6 | H7 | 118.5° | 120.0° |
| N4 | C9 | C10 | N3 | 179.7° | 179.8° |
| N4 | C9 | C10 | N5 | 0.1° | 0.7° |
| C9 | N4 | C11 | O2 | 170.5° | 178.6° |
| C9 | N4 | C11 | C12 | 11.5° | 1.0° |
| N4 | C9 | C8 | H4 | 0.5° | 0.2° |
| C9 | N4 | C13 | H6 | 157.9° | 30.0° |
| C9 | N4 | C13 | H7 | 38.9° | 150.0° |
| C9 | C10 | N3 | N5 | 179.6° | 179.5° |
| C10 | C9 | N4 | C11 | 4.2° | 17.6° |
| C9 | C10 | N5 | C12 | 20.1° | 35.8° |
| C9 | C10 | N5 | C17 | 160.7° | 160.2° |
| C10 | C9 | C8 | H4 | 179.9° | 179.9° |
| O1 | C3 | C4 | C5 | 179.9° | 179.7° |
| O1 | C3 | C4 | F1 | 0.0° | 0.0° |
| C3 | C4 | C5 | F1 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 179.5° | 179.8° |
| C4 | C3 | O1 | H10 | 0.1° | 90.1° |
| N3 | C10 | N5 | C12 | 159.5° | 144.7° |
| N3 | C10 | N5 | C17 | 19.7° | 20.2° |
| N4 | C11 | O2 | C12 | 178.0° | 179.7° |
| N4 | C11 | C12 | N5 | 29.4° | 34.8° |
| N4 | C11 | C12 | C18 | 94.5° | 155.0° |
| N4 | C11 | C12 | H5 | 148.4° | 85.3° |
| C11 | N4 | C13 | H6 | 21.1° | 150.0° |
| C11 | N4 | C13 | H7 | 140.2° | 29.9° |
| C10 | N5 | C12 | C11 | 34.0° | 50.6° |
| C10 | N5 | C12 | C17 | 179.2° | 124.6° |
| C10 | N5 | C12 | C18 | 90.3° | 170.8° |
| C10 | N5 | C12 | H5 | 152.7° | 69.6° |
| C10 | N5 | C17 | H16 | 180.0° | 56.0° |
| C10 | N5 | C17 | H17 | 60.0° | 176.0° |
| C10 | N5 | C17 | H18 | 60.0° | 64.0° |
| F1 | C4 | C5 | H3 | 0.4° | 0.1° |
| O2 | C11 | C12 | N5 | 152.5° | 144.9° |
| O2 | C11 | C12 | C18 | 83.6° | 24.6° |
| O2 | C11 | C12 | H5 | 33.5° | 95.0° |
| C11 | C12 | N5 | C18 | 124.3° | 120.2° |
| C11 | C12 | N5 | H5 | 118.7° | 120.2° |
| C11 | C12 | N5 | C17 | 146.8° | 175.2° |
| C11 | C12 | C18 | H5 | 117.1° | 119.7° |
| C11 | C12 | C18 | H19 | 180.0° | 60.1° |
| C11 | C12 | C18 | H20 | 60.0° | 180.0° |
| C11 | C12 | C18 | H21 | 60.0° | 60.0° |
| N5 | C12 | C18 | H5 | 117.3° | 119.5° |
| C12 | N5 | C17 | H16 | 0.8° | 69.2° |
| C12 | N5 | C17 | H17 | 119.2° | 50.8° |
| C12 | N5 | C17 | H18 | 120.8° | 170.8° |
| N5 | C12 | C18 | H19 | 54.4° | 60.7° |
| N5 | C12 | C18 | H20 | 174.5° | 59.2° |
| N5 | C12 | C18 | H21 | 65.6° | 179.2° |
| C17 | N5 | C12 | C18 | 88.9° | 64.6° |
| C17 | N5 | C12 | H5 | 28.1° | 55.0° |
| N5 | C17 | H16 | H17 | 120.0° | 120.0° |
| N5 | C17 | H16 | H18 | 120.0° | 120.0° |
| N5 | C17 | H17 | H18 | 120.0° | 120.0° |
| C12 | C18 | H19 | H20 | 120.0° | 119.9° |
| C12 | C18 | H19 | H21 | 120.0° | 120.0° |
| C12 | C18 | H20 | H21 | 120.0° | 120.0° |
| H1 | C14 | C13 | H6 | 157.1° | 60.0° |
| H1 | C14 | C13 | H7 | 83.8° | 180.0° |
| H1 | C14 | C15 | H11 | 175.9° | 180.0° |
| H1 | C14 | C15 | H12 | 57.1° | 60.0° |
| H2 | C14 | C13 | H6 | 83.5° | 180.0° |
| H2 | C14 | C13 | H7 | 35.5° | 59.9° |
| H2 | C14 | C15 | H11 | 64.7° | 59.9° |
| H2 | C14 | C15 | H12 | 176.4° | 179.9° |
| H5 | C12 | C18 | H19 | 62.9° | 179.7° |
| H5 | C12 | C18 | H20 | 57.1° | 60.3° |
| H5 | C12 | C18 | H21 | 177.1° | 59.7° |
| H11 | C15 | C16 | H13 | 59.4° | 179.9° |
| H11 | C15 | C16 | H14 | 179.4° | 59.9° |
| H11 | C15 | C16 | H15 | 60.6° | 60.0° |
| H12 | C15 | C16 | H13 | 59.4° | 60.0° |
| H12 | C15 | C16 | H14 | 60.6° | 180.0° |
| H12 | C15 | C16 | H15 | 179.4° | 60.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
