FAL
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 | 1.55Å | |
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 | 1.74Å | 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 | 1.56Å | |
C23 | O28 | sing | 1.43Å | 1.43Å | |
C23 | H23 | sing | 1.09Å | 1.11Å | |
C24 | N25 | sing | 1.47Å | 1.50Å | |
C24 | H241 | sing | 1.09Å | 1.12Å | |
C24 | H242 | sing | 1.09Å | 1.11Å | |
N25 | C26 | sing | 1.47Å | 1.49Å | |
N25 | C27 | sing | 1.47Å | 1.49Å | |
C26 | H261 | sing | 1.09Å | 1.12Å | |
C26 | H262 | sing | 1.09Å | 1.12Å | |
C26 | H263 | sing | 1.09Å | 1.11Å | |
C27 | H271 | sing | 1.09Å | 1.12Å | |
C27 | H272 | sing | 1.09Å | 1.11Å | |
C27 | H273 | sing | 1.09Å | 1.11Å | |
O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O21 | C22 | C23 | 112.9° | 109.5° |
O21 | C22 | H221 | 110.9° | 109.6° |
O21 | C22 | H222 | 111.0° | 109.5° |
C22 | O21 | C18 | 122.5° | 106.8° |
C23 | C22 | H221 | 111.0° | 109.4° |
C23 | C22 | H222 | 111.0° | 109.4° |
C22 | C23 | C24 | 114.5° | 109.6° |
C22 | C23 | O28 | 110.4° | 109.5° |
C22 | C23 | H23 | 107.3° | 109.5° |
H221 | C22 | H222 | 99.4° | 109.4° |
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° | 121.7° |
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° | 119.9° |
C12 | C11 | H11 | 120.2° | 120.0° |
C11 | C12 | C13 | 120.3° | 120.1° |
C11 | C12 | CL30 | 121.0° | 119.9° |
C9 | C10 | H10 | 120.0° | 120.0° |
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° | 120.0° |
C8 | N7 | H7 | 114.6° | 119.9° |
C13 | C12 | CL30 | 118.7° | 120.0° |
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° | 120.0° |
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 | 109.9° | 109.5° |
C24 | C23 | H23 | 107.2° | 109.5° |
C23 | C24 | N25 | 117.2° | 109.5° |
C23 | C24 | H241 | 109.5° | 109.5° |
C23 | C24 | H242 | 109.4° | 109.5° |
O28 | C23 | H23 | 107.2° | 109.4° |
C23 | O28 | H28 | 110.4° | 106.8° |
N25 | C24 | H241 | 109.4° | 109.4° |
N25 | C24 | H242 | 109.4° | 109.5° |
C24 | N25 | C26 | 114.4° | 106.7° |
C24 | N25 | C27 | 110.7° | 106.7° |
H241 | C24 | H242 | 100.7° | 109.4° |
C26 | N25 | C27 | 110.2° | 106.7° |
N25 | C26 | H261 | 114.5° | 109.4° |
N25 | C26 | H262 | 110.4° | 109.5° |
N25 | C26 | H263 | 110.4° | 109.5° |
N25 | C27 | H271 | 110.7° | 109.5° |
N25 | C27 | H272 | 111.7° | 109.5° |
N25 | C27 | H273 | 111.8° | 109.5° |
H261 | C26 | H262 | 110.3° | 109.5° |
H261 | C26 | H263 | 110.4° | 109.5° |
H262 | C26 | H263 | 99.9° | 109.5° |
H271 | C27 | H272 | 111.8° | 109.5° |
H271 | C27 | H273 | 111.8° | 109.4° |
H272 | C27 | H273 | 98.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O21 | C22 | C23 | H221 | 125.2° | 120.1° |
O21 | C22 | C23 | H222 | 125.3° | 120.0° |
O21 | C22 | H221 | H222 | 116.8° | 120.0° |
C22 | O21 | C18 | C17 | 44.3° | 180.0° |
C22 | O21 | C18 | C19 | 135.1° | 0.2° |
O21 | C22 | C23 | C24 | 154.9° | 180.0° |
O21 | C22 | C23 | O28 | 30.3° | 60.0° |
O21 | C22 | C23 | H23 | 86.2° | 59.9° |
C23 | C22 | H221 | H222 | 116.9° | 119.9° |
C23 | C22 | O21 | C18 | 165.9° | 180.0° |
C22 | C23 | C24 | O28 | 124.9° | 120.1° |
C22 | C23 | C24 | H23 | 118.8° | 120.0° |
C22 | C23 | O28 | H23 | 116.5° | 119.9° |
C22 | C23 | C24 | N25 | 117.5° | 178.2° |
C22 | C23 | C24 | H241 | 7.8° | 61.8° |
C22 | C23 | C24 | H242 | 117.3° | 58.1° |
C22 | C23 | O28 | H28 | 180.0° | 60.1° |
H221 | C22 | O21 | C18 | 68.9° | 59.9° |
H221 | C22 | C23 | C24 | 29.7° | 59.9° |
H221 | C22 | C23 | O28 | 94.9° | 60.2° |
H221 | C22 | C23 | H23 | 148.5° | 180.0° |
H222 | C22 | O21 | C18 | 40.6° | 60.0° |
H222 | C22 | C23 | C24 | 79.8° | 59.9° |
H222 | C22 | C23 | O28 | 155.6° | 180.0° |
H222 | C22 | C23 | H23 | 39.0° | 60.1° |
N1 | C2 | C3 | H2 | 180.0° | 180.0° |
C2 | N1 | C6 | N5 | 0.4° | 0.3° |
C2 | N1 | C6 | N14 | 179.4° | 179.9° |
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° | 180.0° |
N1 | C6 | N5 | N14 | 178.9° | 179.6° |
N1 | C6 | N5 | C4 | 0.6° | 0.6° |
N1 | C6 | N14 | C15 | 179.3° | 5.1° |
N1 | C6 | N14 | H14 | 0.7° | 175.1° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | N5 | 0.5° | 0.3° |
C2 | C3 | C4 | N7 | 179.8° | 180.0° |
H2 | C2 | C3 | C4 | 179.7° | 180.0° |
H2 | C2 | C3 | H3 | 0.3° | 0.0° |
C6 | N5 | C4 | C3 | 0.7° | 0.6° |
C6 | N5 | C4 | N7 | 179.6° | 179.7° |
N5 | C6 | N14 | C15 | 0.3° | 175.3° |
N5 | C6 | N14 | H14 | 179.7° | 4.6° |
N14 | C6 | N5 | C4 | 179.6° | 179.7° |
C6 | N14 | C15 | C16 | 23.1° | 36.3° |
C6 | N14 | C15 | C20 | 157.2° | 143.6° |
C6 | N14 | C15 | H14 | 180.0° | 179.9° |
C3 | C4 | N5 | N7 | 179.7° | 179.7° |
C3 | C4 | N7 | C8 | 179.6° | 173.7° |
C3 | C4 | N7 | H7 | 0.4° | 6.4° |
N5 | C4 | C3 | H3 | 179.5° | 179.7° |
N5 | C4 | N7 | C8 | 0.7° | 6.6° |
N5 | C4 | N7 | H7 | 179.3° | 173.3° |
N7 | C4 | C3 | H3 | 0.2° | 0.0° |
C4 | N7 | C8 | C9 | 136.2° | 160.8° |
C4 | N7 | C8 | C13 | 43.3° | 19.4° |
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° | 0.2° |
C10 | C9 | C8 | CL29 | 179.8° | 179.4° |
C10 | C9 | C8 | C13 | 0.3° | 0.5° |
C10 | C9 | C8 | N7 | 179.9° | 179.7° |
H10 | C10 | C9 | C8 | 179.7° | 179.6° |
H10 | C10 | C9 | CL29 | 0.6° | 0.3° |
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° | 19.1° |
CL29 | C9 | C8 | C13 | 179.4° | 179.9° |
CL29 | C9 | C8 | N7 | 0.2° | 0.3° |
C8 | C13 | C12 | H13 | 180.0° | 180.0° |
C8 | C13 | C12 | CL30 | 179.4° | 179.9° |
C13 | C8 | N7 | H7 | 136.7° | 160.6° |
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° | 179.9° |
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° | 143.5° |
H16 | C16 | C15 | C20 | 179.2° | 180.0° |
H16 | C16 | C15 | N14 | 0.5° | 0.1° |
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° | 36.6° |
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° | 179.8° |
O21 | C18 | C19 | H19 | 0.5° | 0.2° |
H19 | C19 | C20 | H20 | 0.5° | 0.2° |
C24 | C23 | O28 | H23 | 116.2° | 119.9° |
C23 | C24 | N25 | H241 | 125.3° | 120.0° |
C23 | C24 | N25 | H242 | 125.3° | 120.1° |
C23 | C24 | H241 | H242 | 115.2° | 120.0° |
C23 | C24 | N25 | C26 | 79.1° | 76.1° |
C23 | C24 | N25 | C27 | 155.7° | 170.1° |
C24 | C23 | O28 | H28 | 52.8° | 60.1° |
O28 | C23 | C24 | N25 | 7.4° | 61.7° |
O28 | C23 | C24 | H241 | 132.7° | 58.3° |
O28 | C23 | C24 | H242 | 117.8° | 178.2° |
H23 | C23 | C24 | N25 | 123.7° | 58.2° |
H23 | C23 | C24 | H241 | 111.1° | 178.2° |
H23 | C23 | C24 | H242 | 1.6° | 61.9° |
H23 | C23 | O28 | H28 | 63.4° | 180.0° |
N25 | C24 | H241 | H242 | 115.2° | 120.0° |
C24 | N25 | C26 | C27 | 125.5° | 113.8° |
C24 | N25 | C26 | H261 | 180.0° | 180.0° |
C24 | N25 | C26 | H262 | 54.8° | 60.0° |
C24 | N25 | C26 | H263 | 54.7° | 60.0° |
C24 | N25 | C27 | H271 | 180.0° | 61.5° |
C24 | N25 | C27 | H272 | 54.7° | 178.5° |
C24 | N25 | C27 | H273 | 54.7° | 58.4° |
H241 | C24 | N25 | C26 | 46.2° | 163.8° |
H241 | C24 | N25 | C27 | 79.0° | 50.1° |
H242 | C24 | N25 | C26 | 155.7° | 43.9° |
H242 | C24 | N25 | C27 | 30.4° | 69.8° |
N25 | C26 | H261 | H262 | 125.2° | 120.0° |
N25 | C26 | H261 | H263 | 125.3° | 120.0° |
N25 | C26 | H262 | H263 | 116.3° | 120.0° |
C26 | N25 | C27 | H271 | 52.4° | 175.3° |
C26 | N25 | C27 | H272 | 72.9° | 64.8° |
C26 | N25 | C27 | H273 | 177.7° | 55.3° |
C27 | N25 | C26 | H261 | 54.5° | 66.2° |
C27 | N25 | C26 | H262 | 179.7° | 173.8° |
C27 | N25 | C26 | H263 | 70.8° | 53.8° |
N25 | C27 | H271 | H272 | 125.3° | 120.0° |
N25 | C27 | H271 | H273 | 125.3° | 120.0° |
N25 | C27 | H272 | H273 | 117.7° | 120.1° |
H261 | C26 | H262 | H263 | 116.2° | 120.0° |
H271 | C27 | H272 | H273 | 117.7° | 119.9° |