FX5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C17 | sing | 1.53Å | 1.51Å | |
C16 | N15 | sing | 1.47Å | 1.46Å | |
O13 | C6 | sing | 1.36Å | 1.37Å | |
C17 | N18 | sing | 1.47Å | 1.49Å | |
C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | C7 | sing | 1.48Å | 1.49Å | |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | N12 | doub | 1.33Å | 1.34Å | Aromatic |
C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
N12 | N11 | sing | 1.28Å | 1.36Å | Aromatic |
N11 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
C10 | N14 | sing | 1.39Å | 1.35Å | |
C9 | N15 | sing | 1.39Å | 1.44Å | |
N15 | C20 | sing | 1.47Å | 1.46Å | |
N18 | C19 | sing | 1.47Å | 1.49Å | |
C20 | C19 | sing | 1.53Å | 1.52Å | |
C4 | H24 | sing | 1.08Å | 1.08Å | |
C8 | H25 | sing | 1.08Å | 1.08Å | |
C17 | H31 | sing | 1.09Å | 1.10Å | |
C17 | H32 | sing | 1.09Å | 1.10Å | |
C20 | H37 | sing | 1.09Å | 1.10Å | |
C20 | H38 | sing | 1.09Å | 1.10Å | |
C1 | H21 | sing | 1.08Å | 1.08Å | |
C16 | H30 | sing | 1.09Å | 1.10Å | |
C16 | H29 | sing | 1.09Å | 1.10Å | |
C19 | H35 | sing | 1.09Å | 1.10Å | |
C19 | H36 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.08Å | 1.08Å | |
C3 | H23 | sing | 1.08Å | 1.08Å | |
N14 | H28 | sing | 0.97Å | 1.00Å | |
N14 | H27 | sing | 0.97Å | 1.00Å | |
N18 | H33 | sing | 1.01Å | 1.00Å | |
N18 | H34 | sing | 1.01Å | 1.00Å | |
O13 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C16 | N15 | 109.9° | 109.4° |
C16 | C17 | N18 | 109.8° | 109.5° |
C16 | C17 | H31 | 109.4° | 109.4° |
C16 | C17 | H32 | 109.4° | 109.5° |
C17 | C16 | H30 | 109.4° | 109.5° |
C17 | C16 | H29 | 109.4° | 109.5° |
C16 | N15 | C9 | 116.2° | 111.0° |
C16 | N15 | C20 | 112.2° | 110.8° |
N15 | C16 | H30 | 109.4° | 109.5° |
N15 | C16 | H29 | 109.4° | 109.5° |
O13 | C6 | C1 | 116.2° | 120.1° |
O13 | C6 | C5 | 123.0° | 120.2° |
C6 | O13 | H26 | 109.5° | 114.0° |
C17 | N18 | C19 | 111.4° | 109.5° |
N18 | C17 | H31 | 109.4° | 109.5° |
N18 | C17 | H32 | 109.4° | 109.5° |
C17 | N18 | H33 | 109.0° | 109.4° |
C17 | N18 | H34 | 109.0° | 109.4° |
C6 | C1 | C2 | 120.1° | 120.1° |
C1 | C6 | C5 | 120.8° | 119.7° |
C6 | C1 | H21 | 119.9° | 119.9° |
C1 | C2 | C3 | 120.0° | 120.3° |
C2 | C1 | H21 | 120.0° | 120.0° |
C1 | C2 | H22 | 120.0° | 119.8° |
C6 | C5 | C4 | 117.6° | 119.7° |
C6 | C5 | C7 | 121.6° | 120.1° |
C2 | C3 | C4 | 120.3° | 120.2° |
C3 | C2 | H22 | 120.0° | 119.9° |
C2 | C3 | H23 | 119.9° | 119.9° |
C4 | C5 | C7 | 120.8° | 120.2° |
C5 | C4 | C3 | 121.2° | 119.9° |
C5 | C4 | H24 | 119.4° | 120.0° |
C5 | C7 | N12 | 115.4° | 120.1° |
C5 | C7 | C8 | 123.6° | 120.1° |
C3 | C4 | H24 | 119.4° | 120.0° |
C4 | C3 | H23 | 119.9° | 119.9° |
N12 | C7 | C8 | 121.0° | 119.9° |
C7 | N12 | N11 | 120.9° | 122.3° |
C7 | C8 | C9 | 117.9° | 117.9° |
C7 | C8 | H25 | 121.0° | 121.1° |
N12 | N11 | C10 | 121.3° | 122.3° |
N11 | C10 | C9 | 119.7° | 119.8° |
N11 | C10 | N14 | 116.5° | 120.1° |
C8 | C9 | C10 | 119.2° | 117.8° |
C8 | C9 | N15 | 124.4° | 121.1° |
C9 | C8 | H25 | 121.1° | 121.0° |
C9 | C10 | N14 | 123.6° | 120.1° |
C10 | C9 | N15 | 116.3° | 121.1° |
C10 | N14 | H28 | 109.5° | 120.0° |
C10 | N14 | H27 | 109.4° | 120.0° |
C9 | N15 | C20 | 119.4° | 111.0° |
N15 | C20 | C19 | 110.7° | 109.4° |
N15 | C20 | H37 | 109.2° | 109.5° |
N15 | C20 | H38 | 109.2° | 109.5° |
N18 | C19 | C20 | 110.5° | 109.5° |
N18 | C19 | H35 | 109.2° | 109.4° |
N18 | C19 | H36 | 109.2° | 109.4° |
C19 | N18 | H33 | 109.0° | 109.5° |
C19 | N18 | H34 | 109.0° | 109.5° |
C19 | C20 | H37 | 109.1° | 109.5° |
C19 | C20 | H38 | 109.2° | 109.5° |
C20 | C19 | H35 | 109.2° | 109.5° |
C20 | C19 | H36 | 109.2° | 109.5° |
H31 | C17 | H32 | 109.5° | 109.5° |
H37 | C20 | H38 | 109.5° | 109.5° |
H30 | C16 | H29 | 109.5° | 109.5° |
H35 | C19 | H36 | 109.4° | 109.5° |
H28 | N14 | H27 | 109.5° | 120.0° |
H33 | N18 | H34 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C16 | N15 | H30 | 120.1° | 120.0° |
C17 | C16 | N15 | H29 | 120.1° | 120.0° |
C16 | C17 | N18 | H31 | 120.0° | 120.0° |
C16 | C17 | N18 | H32 | 120.0° | 120.0° |
C17 | C16 | N15 | C9 | 159.0° | 177.6° |
C17 | C16 | N15 | C20 | 58.7° | 58.6° |
C16 | C17 | N18 | C19 | 57.2° | 60.7° |
C16 | C17 | H31 | H32 | 119.9° | 120.0° |
C17 | C16 | H30 | H29 | 119.8° | 120.1° |
C16 | C17 | N18 | H33 | 177.5° | 179.3° |
C16 | C17 | N18 | H34 | 63.1° | 59.3° |
N15 | C16 | C17 | N18 | 57.9° | 59.2° |
C16 | N15 | C9 | C8 | 114.4° | 60.1° |
C16 | N15 | C9 | C10 | 70.4° | 120.0° |
C16 | N15 | C9 | C20 | 139.5° | 123.7° |
C16 | N15 | C20 | C19 | 56.9° | 58.6° |
N15 | C16 | C17 | H31 | 62.1° | 60.8° |
N15 | C16 | C17 | H32 | 177.9° | 179.2° |
C16 | N15 | C20 | H37 | 63.3° | 178.5° |
C16 | N15 | C20 | H38 | 177.1° | 61.4° |
N15 | C16 | H30 | H29 | 119.8° | 120.0° |
O13 | C6 | C1 | C5 | 179.2° | 180.0° |
O13 | C6 | C1 | C2 | 178.9° | 179.9° |
O13 | C6 | C5 | C4 | 178.2° | 179.9° |
O13 | C6 | C5 | C7 | 2.4° | 0.0° |
O13 | C6 | C1 | H21 | 1.2° | 0.0° |
C17 | N18 | C19 | H33 | 120.3° | 120.0° |
C17 | N18 | C19 | H34 | 120.3° | 120.0° |
C17 | N18 | C19 | C20 | 55.4° | 60.8° |
N18 | C17 | H31 | H32 | 119.8° | 120.0° |
N18 | C17 | C16 | H30 | 62.2° | 60.8° |
N18 | C17 | C16 | H29 | 178.0° | 179.1° |
C17 | N18 | C19 | H35 | 64.8° | 179.3° |
C17 | N18 | C19 | H36 | 175.5° | 59.3° |
C17 | N18 | H33 | H34 | 119.1° | 119.9° |
C6 | C1 | C2 | H21 | 180.0° | 179.9° |
C6 | C1 | C2 | C3 | 0.5° | 0.3° |
C1 | C6 | C5 | C4 | 1.0° | 0.0° |
C1 | C6 | C5 | C7 | 178.5° | 180.0° |
C6 | C1 | C2 | H22 | 179.5° | 180.0° |
C1 | C6 | O13 | H26 | 180.0° | 90.1° |
C2 | C1 | C6 | C5 | 0.3° | 0.0° |
C1 | C2 | C3 | H22 | 180.0° | 179.7° |
C1 | C2 | C3 | C4 | 0.7° | 0.6° |
C1 | C2 | C3 | H23 | 179.3° | 179.9° |
C6 | C5 | C4 | C7 | 179.5° | 180.0° |
C6 | C5 | C4 | C3 | 0.8° | 0.2° |
C6 | C5 | C7 | N12 | 4.5° | 0.0° |
C6 | C5 | C7 | C8 | 175.9° | 179.7° |
C6 | C5 | C4 | H24 | 179.2° | 180.0° |
C5 | C6 | C1 | H21 | 179.7° | 180.0° |
C5 | C6 | O13 | H26 | 0.8° | 90.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.5° |
C2 | C3 | C4 | H23 | 180.0° | 179.5° |
C2 | C3 | C4 | H24 | 180.0° | 179.7° |
C3 | C2 | C1 | H21 | 179.5° | 179.7° |
C5 | C4 | C3 | H24 | 180.0° | 179.8° |
C4 | C5 | C7 | N12 | 174.9° | 180.0° |
C4 | C5 | C7 | C8 | 4.6° | 0.3° |
C5 | C4 | C3 | H23 | 180.0° | 180.0° |
C7 | C5 | C4 | C3 | 178.7° | 179.8° |
C5 | C7 | N12 | C8 | 179.6° | 179.7° |
C5 | C7 | N12 | N11 | 177.2° | 179.9° |
C5 | C7 | C8 | C9 | 179.4° | 180.0° |
C7 | C5 | C4 | H24 | 1.3° | 0.0° |
C5 | C7 | C8 | H25 | 0.6° | 0.1° |
C4 | C3 | C2 | H22 | 179.3° | 179.8° |
C7 | N12 | N11 | C10 | 3.1° | 0.1° |
N12 | C7 | C8 | C9 | 1.1° | 0.3° |
N12 | C7 | C8 | H25 | 178.9° | 179.8° |
C8 | C7 | N12 | N11 | 3.2° | 0.3° |
C7 | C8 | C9 | H25 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 1.1° | 0.1° |
C7 | C8 | C9 | N15 | 173.9° | 180.0° |
N12 | N11 | C10 | C9 | 0.8° | 0.3° |
N12 | N11 | C10 | N14 | 175.2° | 179.9° |
N11 | C10 | C9 | C8 | 1.3° | 0.2° |
N11 | C10 | C9 | N14 | 175.7° | 179.8° |
N11 | C10 | C9 | N15 | 174.1° | 179.7° |
N11 | C10 | N14 | H28 | 0.0° | 179.7° |
N11 | C10 | N14 | H27 | 120.0° | 0.2° |
C8 | C9 | C10 | N15 | 175.4° | 179.9° |
C8 | C9 | C10 | N14 | 177.0° | 180.0° |
C8 | C9 | N15 | C20 | 25.0° | 63.6° |
C10 | C9 | N15 | C20 | 150.1° | 116.3° |
C10 | C9 | C8 | H25 | 178.9° | 180.0° |
C9 | C10 | N14 | H28 | 175.8° | 0.1° |
C9 | C10 | N14 | H27 | 64.1° | 180.0° |
N14 | C10 | C9 | N15 | 1.6° | 0.0° |
C10 | N14 | H28 | H27 | 120.0° | 179.9° |
C9 | N15 | C20 | C19 | 162.2° | 177.6° |
N15 | C9 | C8 | H25 | 6.1° | 0.1° |
C9 | N15 | C20 | H37 | 77.7° | 57.7° |
C9 | N15 | C20 | H38 | 42.0° | 62.4° |
C9 | N15 | C16 | H30 | 80.9° | 62.4° |
C9 | N15 | C16 | H29 | 39.0° | 57.6° |
N15 | C20 | C19 | N18 | 54.3° | 59.2° |
N15 | C20 | C19 | H37 | 120.2° | 120.0° |
N15 | C20 | C19 | H38 | 120.2° | 120.0° |
N15 | C20 | H37 | H38 | 119.5° | 120.1° |
C20 | N15 | C16 | H30 | 61.4° | 61.4° |
C20 | N15 | C16 | H29 | 178.8° | 178.5° |
N15 | C20 | C19 | H35 | 65.9° | 179.2° |
N15 | C20 | C19 | H36 | 174.5° | 60.8° |
N18 | C19 | C20 | H35 | 120.2° | 120.0° |
N18 | C19 | C20 | H36 | 120.2° | 120.0° |
C19 | N18 | C17 | H31 | 62.9° | 59.2° |
C19 | N18 | C17 | H32 | 177.2° | 179.3° |
N18 | C19 | C20 | H37 | 65.9° | 179.2° |
N18 | C19 | C20 | H38 | 174.5° | 60.8° |
N18 | C19 | H35 | H36 | 119.5° | 120.0° |
C19 | N18 | H33 | H34 | 119.1° | 120.0° |
C19 | C20 | H37 | H38 | 119.4° | 120.0° |
C20 | C19 | H35 | H36 | 119.5° | 120.0° |
C20 | C19 | N18 | H33 | 175.7° | 179.2° |
C20 | C19 | N18 | H34 | 64.9° | 59.3° |
H24 | C4 | C3 | H23 | 0.0° | 0.2° |
H31 | C17 | C16 | H30 | 177.8° | 179.2° |
H31 | C17 | C16 | H29 | 58.0° | 59.2° |
H31 | C17 | N18 | H33 | 57.4° | 60.8° |
H31 | C17 | N18 | H34 | 176.8° | 179.3° |
H32 | C17 | C16 | H30 | 57.9° | 59.2° |
H32 | C17 | C16 | H29 | 62.0° | 60.8° |
H32 | C17 | N18 | H33 | 62.5° | 59.3° |
H32 | C17 | N18 | H34 | 56.9° | 60.7° |
H37 | C20 | C19 | H35 | 173.9° | 60.8° |
H37 | C20 | C19 | H36 | 54.3° | 59.2° |
H38 | C20 | C19 | H35 | 54.3° | 59.2° |
H38 | C20 | C19 | H36 | 65.4° | 179.2° |
H21 | C1 | C2 | H22 | 0.5° | 0.1° |
H35 | C19 | N18 | H33 | 55.5° | 59.3° |
H35 | C19 | N18 | H34 | 174.9° | 60.7° |
H36 | C19 | N18 | H33 | 64.2° | 60.7° |
H36 | C19 | N18 | H34 | 55.2° | 179.3° |
H22 | C2 | C3 | H23 | 0.7° | 0.3° |