FBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C6 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N14 | sing | 1.38Å | 1.44Å | |
| C4 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.44Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | CL29 | sing | 1.73Å | 1.75Å | |
| C8 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | N7 | sing | 1.40Å | 1.45Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | CL30 | sing | 1.74Å | 1.74Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C15 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.46Å | |
| C18 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C23 | C24 | sing | 1.53Å | 1.58Å | |
| C23 | O28 | sing | 1.43Å | 1.41Å | |
| C23 | H23 | sing | 1.09Å | 1.12Å | |
| C24 | N25 | sing | 1.47Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| N25 | C26 | sing | 1.47Å | 1.49Å | |
| N25 | C27 | sing | 1.47Å | 1.50Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.11Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C22 | C23 | 112.7° | 109.5° |
| O21 | C22 | H221 | 111.1° | 109.5° |
| O21 | C22 | H222 | 111.0° | 109.5° |
| C22 | O21 | C18 | 122.5° | 106.8° |
| C23 | C22 | H221 | 111.0° | 109.5° |
| C23 | C22 | H222 | 111.0° | 109.5° |
| C22 | C23 | C24 | 118.2° | 109.5° |
| C22 | C23 | O28 | 105.0° | 109.5° |
| C22 | C23 | H23 | 108.0° | 109.5° |
| H221 | C22 | H222 | 99.3° | 109.3° |
| C2 | N1 | C6 | 117.4° | 120.9° |
| N1 | C2 | C3 | 121.9° | 119.3° |
| N1 | C2 | H2 | 119.1° | 120.3° |
| N1 | C6 | N5 | 124.6° | 121.6° |
| N1 | C6 | N14 | 117.4° | 119.2° |
| C3 | C2 | H2 | 119.1° | 120.4° |
| C2 | C3 | C4 | 115.0° | 118.5° |
| C2 | C3 | H3 | 122.5° | 120.8° |
| N5 | C6 | N14 | 118.0° | 119.2° |
| C6 | N5 | C4 | 120.5° | 120.6° |
| C6 | N14 | C15 | 133.7° | 120.1° |
| C6 | N14 | H14 | 113.2° | 120.0° |
| C3 | C4 | N5 | 120.7° | 119.0° |
| C3 | C4 | N7 | 120.6° | 120.5° |
| C4 | C3 | H3 | 122.5° | 120.7° |
| N5 | C4 | N7 | 118.7° | 120.5° |
| C4 | N7 | C8 | 130.7° | 120.0° |
| C4 | N7 | H7 | 114.7° | 120.1° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C10 | C11 | H11 | 120.2° | 119.9° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C11 | C12 | CL30 | 121.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C10 | C9 | C8 | 120.2° | 119.9° |
| C10 | C9 | CL29 | 118.5° | 120.0° |
| C8 | C9 | CL29 | 121.3° | 120.1° |
| C9 | C8 | C13 | 118.7° | 119.9° |
| C9 | C8 | N7 | 120.2° | 120.1° |
| C13 | C8 | N7 | 121.1° | 120.0° |
| C8 | C13 | C12 | 121.1° | 119.9° |
| C8 | C13 | H13 | 119.5° | 120.1° |
| C8 | N7 | H7 | 114.6° | 119.9° |
| C13 | C12 | CL30 | 118.7° | 119.9° |
| C12 | C13 | H13 | 119.4° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.9° | 120.0° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C17 | C18 | O21 | 119.7° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C16 | C15 | C20 | 118.9° | 119.9° |
| C16 | C15 | N14 | 116.8° | 119.9° |
| C20 | C15 | N14 | 124.3° | 120.1° |
| C15 | C20 | C19 | 120.1° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C15 | N14 | H14 | 113.1° | 119.9° |
| C19 | C18 | O21 | 120.7° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C24 | C23 | O28 | 109.4° | 109.5° |
| C24 | C23 | H23 | 107.9° | 109.4° |
| C23 | C24 | N25 | 118.3° | 109.5° |
| C23 | C24 | H241 | 109.1° | 109.4° |
| C23 | C24 | H242 | 109.0° | 109.4° |
| O28 | C23 | H23 | 108.0° | 109.4° |
| C23 | O28 | H28 | 105.0° | 106.8° |
| N25 | C24 | H241 | 109.0° | 109.5° |
| N25 | C24 | H242 | 109.0° | 109.5° |
| C24 | N25 | C26 | 114.0° | 106.7° |
| C24 | N25 | C27 | 112.7° | 106.7° |
| H241 | C24 | H242 | 101.0° | 109.5° |
| C26 | N25 | C27 | 109.0° | 106.7° |
| N25 | C26 | H261 | 114.0° | 109.5° |
| N25 | C26 | H262 | 110.5° | 109.5° |
| N25 | C26 | H263 | 110.5° | 109.4° |
| N25 | C27 | H271 | 112.7° | 109.5° |
| N25 | C27 | H272 | 111.0° | 109.5° |
| N25 | C27 | H273 | 111.0° | 109.5° |
| H261 | C26 | H262 | 110.6° | 109.5° |
| H261 | C26 | H263 | 110.6° | 109.5° |
| H262 | C26 | H263 | 99.7° | 109.5° |
| H271 | C27 | H272 | 111.0° | 109.5° |
| H271 | C27 | H273 | 111.0° | 109.4° |
| H272 | C27 | H273 | 99.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C22 | C23 | H221 | 125.3° | 120.1° |
| O21 | C22 | C23 | H222 | 125.2° | 120.1° |
| O21 | C22 | H221 | H222 | 116.9° | 120.0° |
| C22 | O21 | C18 | C17 | 44.3° | 180.0° |
| C22 | O21 | C18 | C19 | 135.1° | 0.2° |
| O21 | C22 | C23 | C24 | 50.6° | 180.0° |
| O21 | C22 | C23 | O28 | 71.6° | 59.9° |
| O21 | C22 | C23 | H23 | 173.4° | 60.0° |
| C23 | C22 | H221 | H222 | 116.9° | 119.9° |
| C23 | C22 | O21 | C18 | 174.5° | 180.0° |
| C22 | C23 | C24 | O28 | 120.0° | 120.1° |
| C22 | C23 | C24 | H23 | 122.8° | 120.0° |
| C22 | C23 | O28 | H23 | 115.0° | 120.0° |
| C22 | C23 | C24 | N25 | 77.7° | 180.0° |
| C22 | C23 | C24 | H241 | 47.5° | 60.0° |
| C22 | C23 | C24 | H242 | 157.0° | 60.0° |
| C22 | C23 | O28 | H28 | 180.0° | 60.1° |
| H221 | C22 | O21 | C18 | 60.2° | 59.9° |
| H221 | C22 | C23 | C24 | 175.9° | 59.9° |
| H221 | C22 | C23 | O28 | 53.7° | 179.9° |
| H221 | C22 | C23 | H23 | 61.3° | 60.1° |
| H222 | C22 | O21 | C18 | 49.2° | 60.0° |
| H222 | C22 | C23 | C24 | 74.6° | 59.9° |
| H222 | C22 | C23 | O28 | 163.2° | 60.1° |
| H222 | C22 | C23 | H23 | 48.2° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | N5 | 0.4° | 0.2° |
| C2 | N1 | C6 | N14 | 179.4° | 180.0° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| N1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | N1 | C2 | C3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.8° | 179.9° |
| N1 | C6 | N5 | N14 | 178.9° | 179.8° |
| N1 | C6 | N5 | C4 | 0.6° | 0.5° |
| N1 | C6 | N14 | C15 | 179.3° | 5.2° |
| N1 | C6 | N14 | H14 | 0.7° | 174.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 0.5° | 0.3° |
| C2 | C3 | C4 | N7 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C6 | N5 | C4 | C3 | 0.7° | 0.5° |
| C6 | N5 | C4 | N7 | 179.6° | 179.8° |
| N5 | C6 | N14 | C15 | 0.3° | 175.1° |
| N5 | C6 | N14 | H14 | 179.7° | 5.1° |
| N14 | C6 | N5 | C4 | 179.6° | 179.7° |
| C6 | N14 | C15 | C16 | 23.1° | 33.8° |
| C6 | N14 | C15 | C20 | 157.2° | 146.2° |
| C6 | N14 | C15 | H14 | 180.0° | 179.9° |
| C3 | C4 | N5 | N7 | 179.7° | 179.8° |
| C3 | C4 | N7 | C8 | 179.6° | 173.6° |
| C3 | C4 | N7 | H7 | 0.4° | 6.5° |
| N5 | C4 | C3 | H3 | 179.5° | 179.8° |
| N5 | C4 | N7 | C8 | 0.7° | 6.7° |
| N5 | C4 | N7 | H7 | 179.3° | 173.2° |
| N7 | C4 | C3 | H3 | 0.2° | 0.0° |
| C4 | N7 | C8 | C9 | 136.2° | 160.7° |
| C4 | N7 | C8 | C13 | 43.3° | 19.6° |
| C4 | N7 | C8 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.3° | 0.6° |
| C11 | C10 | C9 | CL29 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | CL30 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C11 | C12 | C13 | CL30 | 179.5° | 179.9° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C10 | C9 | 179.9° | 179.8° |
| H11 | C11 | C10 | H10 | 0.1° | 0.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.9° |
| H11 | C11 | C12 | CL30 | 0.6° | 0.1° |
| C10 | C9 | C8 | CL29 | 179.8° | 179.4° |
| C10 | C9 | C8 | C13 | 0.3° | 0.5° |
| C10 | C9 | C8 | N7 | 179.9° | 179.8° |
| H10 | C10 | C9 | C8 | 179.7° | 179.6° |
| H10 | C10 | C9 | CL29 | 0.6° | 0.2° |
| C9 | C8 | C13 | N7 | 179.6° | 179.7° |
| C9 | C8 | C13 | C12 | 0.1° | 0.3° |
| C9 | C8 | C13 | H13 | 179.9° | 179.7° |
| C9 | C8 | N7 | H7 | 43.8° | 19.2° |
| CL29 | C9 | C8 | C13 | 179.4° | 180.0° |
| CL29 | C9 | C8 | N7 | 0.2° | 0.3° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | CL30 | 179.4° | 180.0° |
| C13 | C8 | N7 | H7 | 136.7° | 160.5° |
| N7 | C8 | C13 | C12 | 179.7° | 180.0° |
| N7 | C8 | C13 | H13 | 0.3° | 0.0° |
| CL30 | C12 | C13 | H13 | 0.6° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.8° | 0.0° |
| C17 | C16 | C15 | N14 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C16 | C17 | C18 | O21 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C19 | O21 | 179.4° | 179.8° |
| C17 | C18 | C19 | C20 | 0.2° | 0.5° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H17 | C17 | C16 | C15 | 179.5° | 180.0° |
| H17 | C17 | C16 | H16 | 0.5° | 0.0° |
| H17 | C17 | C18 | C19 | 179.8° | 179.8° |
| H17 | C17 | C18 | O21 | 0.4° | 0.0° |
| C16 | C15 | C20 | N14 | 179.6° | 179.9° |
| C16 | C15 | C20 | C19 | 0.8° | 0.2° |
| C16 | C15 | C20 | H20 | 179.2° | 180.0° |
| C16 | C15 | N14 | H14 | 156.8° | 146.4° |
| H16 | C16 | C15 | C20 | 179.2° | 180.0° |
| H16 | C16 | C15 | N14 | 0.5° | 0.0° |
| C15 | C20 | C19 | C18 | 0.5° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | H19 | 179.5° | 180.0° |
| C20 | C15 | N14 | H14 | 22.8° | 33.7° |
| N14 | C15 | C20 | C19 | 179.6° | 179.7° |
| N14 | C15 | C20 | H20 | 0.4° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | H20 | 179.5° | 179.7° |
| O21 | C18 | C19 | C20 | 179.6° | 179.7° |
| O21 | C18 | C19 | H19 | 0.5° | 0.2° |
| H19 | C19 | C20 | H20 | 0.5° | 0.3° |
| C24 | C23 | O28 | H23 | 117.2° | 119.9° |
| C23 | C24 | N25 | H241 | 125.3° | 120.0° |
| C23 | C24 | N25 | H242 | 125.3° | 119.9° |
| C23 | C24 | H241 | H242 | 114.8° | 119.9° |
| C23 | C24 | N25 | C26 | 161.6° | 180.0° |
| C23 | C24 | N25 | C27 | 36.6° | 66.2° |
| C24 | C23 | O28 | H28 | 52.2° | 60.0° |
| O28 | C23 | C24 | N25 | 162.3° | 60.0° |
| O28 | C23 | C24 | H241 | 72.5° | 180.0° |
| O28 | C23 | C24 | H242 | 37.0° | 60.0° |
| H23 | C23 | C24 | N25 | 45.1° | 60.0° |
| H23 | C23 | C24 | H241 | 170.3° | 60.0° |
| H23 | C23 | C24 | H242 | 80.2° | 180.0° |
| H23 | C23 | O28 | H28 | 65.0° | 180.0° |
| N25 | C24 | H241 | H242 | 114.8° | 120.1° |
| C24 | N25 | C26 | C27 | 126.9° | 113.8° |
| C24 | N25 | C26 | H261 | 180.0° | 180.0° |
| C24 | N25 | C26 | H262 | 54.7° | 60.0° |
| C24 | N25 | C26 | H263 | 54.7° | 60.0° |
| C24 | N25 | C27 | H271 | 180.0° | 66.2° |
| C24 | N25 | C27 | H272 | 54.7° | 173.7° |
| C24 | N25 | C27 | H273 | 54.7° | 53.8° |
| H241 | C24 | N25 | C26 | 73.1° | 60.1° |
| H241 | C24 | N25 | C27 | 161.9° | 53.7° |
| H242 | C24 | N25 | C26 | 36.3° | 60.0° |
| H242 | C24 | N25 | C27 | 88.6° | 173.8° |
| N25 | C26 | H261 | H262 | 125.3° | 120.0° |
| N25 | C26 | H261 | H263 | 125.3° | 120.0° |
| N25 | C26 | H262 | H263 | 116.4° | 120.0° |
| C26 | N25 | C27 | H271 | 52.4° | 180.0° |
| C26 | N25 | C27 | H272 | 72.9° | 60.0° |
| C26 | N25 | C27 | H273 | 177.6° | 60.0° |
| C27 | N25 | C26 | H261 | 53.1° | 66.2° |
| C27 | N25 | C26 | H262 | 178.4° | 173.8° |
| C27 | N25 | C26 | H263 | 72.2° | 53.8° |
| N25 | C27 | H271 | H272 | 125.3° | 120.1° |
| N25 | C27 | H271 | H273 | 125.2° | 120.0° |
| N25 | C27 | H272 | H273 | 116.9° | 120.0° |
| H261 | C26 | H262 | H263 | 116.4° | 120.0° |
| H271 | C27 | H272 | H273 | 116.9° | 119.9° |
