CX3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C4 | sing | 1.56Å | 1.49Å | |
N3 | PT1 | sing | 1.98Å | 2.04Å | |
C4 | C3 | sing | 1.54Å | 1.54Å | |
PT1 | N2 | sing | 2.20Å | 2.02Å | |
PT1 | N1 | sing | 2.02Å | 2.04Å | |
C3 | N2 | sing | 1.44Å | 1.47Å | |
C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
N2 | C5 | sing | 1.47Å | 1.48Å | |
N2 | C2 | sing | 1.44Å | 1.47Å | |
N1 | C1 | sing | 1.56Å | 1.49Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C19 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.41Å | 1.38Å | Aromatic |
C16 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.47Å | 1.49Å | |
C10 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
O1 | C8 | doub | 1.22Å | 1.25Å | |
C2 | C1 | sing | 1.54Å | 1.54Å | |
C8 | N4 | sing | 1.35Å | 1.42Å | |
C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.47Å | 1.49Å | |
N4 | C12 | sing | 1.35Å | 1.41Å | |
N4 | C7 | sing | 1.47Å | 1.47Å | |
C12 | O2 | doub | 1.22Å | 1.25Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C19 | H1 | sing | 1.08Å | 1.08Å | |
C18 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C5 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.09Å | 1.10Å | |
C3 | H17 | sing | 1.09Å | 1.10Å | |
C3 | H18 | sing | 1.09Å | 1.10Å | |
C4 | H19 | sing | 1.09Å | 1.10Å | |
C4 | H20 | sing | 1.09Å | 1.10Å | |
N1 | H21 | sing | 1.01Å | 1.00Å | |
N3 | H22 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | N3 | PT1 | 107.7° | 90.4° |
N3 | C4 | C3 | 113.5° | 120.9° |
N3 | C4 | H19 | 108.5° | 107.2° |
N3 | C4 | H20 | 108.4° | 107.1° |
C4 | N3 | H22 | 109.9° | 111.0° |
N3 | PT1 | N2 | 86.5° | 103.8° |
N3 | PT1 | N1 | 172.3° | 153.7° |
PT1 | N3 | H22 | 109.9° | 110.9° |
C4 | C3 | N2 | 110.2° | 129.4° |
C4 | C3 | H17 | 109.3° | 105.4° |
C4 | C3 | H18 | 109.3° | 105.3° |
C3 | C4 | H19 | 108.5° | 107.1° |
C3 | C4 | H20 | 108.5° | 107.1° |
N2 | PT1 | N1 | 86.6° | 102.4° |
PT1 | N2 | C3 | 105.7° | 87.6° |
PT1 | N2 | C5 | 112.2° | 108.8° |
PT1 | N2 | C2 | 105.1° | 88.7° |
PT1 | N1 | C1 | 107.4° | 90.6° |
PT1 | N1 | H21 | 110.0° | 111.0° |
C3 | N2 | C5 | 109.7° | 107.4° |
C3 | N2 | C2 | 114.1° | 144.1° |
N2 | C3 | H17 | 109.3° | 105.4° |
N2 | C3 | H18 | 109.3° | 105.3° |
C17 | C18 | C19 | 120.4° | 121.6° |
C18 | C17 | C16 | 119.5° | 120.1° |
C17 | C18 | H2 | 119.8° | 119.2° |
C18 | C17 | H3 | 120.2° | 120.0° |
C18 | C19 | C9 | 120.1° | 120.1° |
C18 | C19 | H1 | 119.9° | 119.9° |
C19 | C18 | H2 | 119.8° | 119.2° |
C17 | C16 | C15 | 119.5° | 122.3° |
C17 | C16 | C10 | 120.4° | 118.9° |
C16 | C17 | H3 | 120.3° | 119.9° |
C5 | N2 | C2 | 110.0° | 107.5° |
N2 | C5 | C6 | 110.2° | 109.4° |
N2 | C5 | H11 | 109.3° | 109.5° |
N2 | C5 | H12 | 109.3° | 109.4° |
N2 | C2 | C1 | 110.6° | 129.4° |
N2 | C2 | H13 | 109.2° | 105.4° |
N2 | C2 | H14 | 109.2° | 105.3° |
N1 | C1 | C2 | 114.1° | 120.9° |
N1 | C1 | H15 | 108.3° | 107.2° |
N1 | C1 | H16 | 108.3° | 107.1° |
C1 | N1 | H21 | 110.0° | 111.0° |
C5 | C6 | C7 | 113.4° | 109.5° |
C5 | C6 | H9 | 108.5° | 109.5° |
C5 | C6 | H10 | 108.5° | 109.4° |
C6 | C5 | H11 | 109.3° | 109.5° |
C6 | C5 | H12 | 109.3° | 109.5° |
C19 | C9 | C10 | 119.7° | 119.1° |
C19 | C9 | C8 | 120.0° | 122.3° |
C9 | C19 | H1 | 120.0° | 119.9° |
C15 | C16 | C10 | 120.1° | 118.9° |
C16 | C15 | C14 | 119.3° | 120.0° |
C16 | C15 | H4 | 120.4° | 119.9° |
C16 | C10 | C9 | 119.9° | 120.3° |
C16 | C10 | C11 | 120.1° | 120.3° |
C15 | C14 | C13 | 121.1° | 121.6° |
C14 | C15 | H4 | 120.4° | 120.0° |
C15 | C14 | H6 | 119.4° | 119.1° |
C10 | C9 | C8 | 120.3° | 118.7° |
C9 | C10 | C11 | 120.0° | 119.5° |
C9 | C8 | O1 | 119.8° | 119.8° |
C9 | C8 | N4 | 120.0° | 120.4° |
C10 | C11 | C13 | 119.8° | 119.1° |
C10 | C11 | C12 | 120.8° | 118.7° |
C14 | C13 | C11 | 119.5° | 120.1° |
C14 | C13 | H5 | 120.2° | 119.9° |
C13 | C14 | H6 | 119.5° | 119.2° |
O1 | C8 | N4 | 120.2° | 119.8° |
C1 | C2 | H13 | 109.2° | 105.3° |
C1 | C2 | H14 | 109.2° | 105.3° |
C2 | C1 | H15 | 108.3° | 107.1° |
C2 | C1 | H16 | 108.3° | 107.1° |
C8 | N4 | C12 | 119.2° | 122.5° |
C8 | N4 | C7 | 120.3° | 118.8° |
C13 | C11 | C12 | 119.4° | 122.2° |
C11 | C13 | H5 | 120.2° | 120.0° |
C11 | C12 | N4 | 119.7° | 120.3° |
C11 | C12 | O2 | 119.7° | 119.8° |
C12 | N4 | C7 | 120.5° | 118.7° |
N4 | C12 | O2 | 120.5° | 119.8° |
N4 | C7 | C6 | 110.7° | 109.5° |
N4 | C7 | H7 | 109.2° | 109.4° |
N4 | C7 | H8 | 109.1° | 109.5° |
C6 | C7 | H7 | 109.1° | 109.5° |
C6 | C7 | H8 | 109.2° | 109.5° |
C7 | C6 | H9 | 108.5° | 109.4° |
C7 | C6 | H10 | 108.5° | 109.5° |
H7 | C7 | H8 | 109.5° | 109.5° |
H9 | C6 | H10 | 109.4° | 109.5° |
H11 | C5 | H12 | 109.5° | 109.5° |
H13 | C2 | H14 | 109.5° | 103.6° |
H15 | C1 | H16 | 109.5° | 106.7° |
H17 | C3 | H18 | 109.5° | 103.6° |
H19 | C4 | H20 | 109.4° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | N3 | PT1 | H22 | 119.7° | 112.7° |
N3 | C4 | C3 | H19 | 120.6° | 122.9° |
N3 | C4 | C3 | H20 | 120.6° | 122.8° |
C4 | N3 | PT1 | N2 | 10.2° | 24.3° |
C4 | N3 | PT1 | N1 | 36.7° | 151.2° |
N3 | C4 | C3 | N2 | 37.5° | 20.3° |
N3 | C4 | C3 | H17 | 82.6° | 105.2° |
N3 | C4 | C3 | H18 | 157.6° | 145.6° |
N3 | C4 | H19 | H20 | 118.1° | 114.4° |
PT1 | N3 | C4 | C3 | 11.6° | 27.5° |
N3 | PT1 | N2 | N1 | 176.6° | 178.0° |
N3 | PT1 | N2 | C3 | 30.0° | 16.8° |
N3 | PT1 | N2 | C5 | 89.4° | 90.8° |
N3 | PT1 | N2 | C2 | 151.1° | 161.1° |
N3 | PT1 | N1 | C1 | 40.9° | 151.2° |
PT1 | N3 | C4 | H19 | 132.3° | 150.5° |
PT1 | N3 | C4 | H20 | 109.0° | 95.3° |
N3 | PT1 | N1 | H21 | 78.8° | 96.0° |
C4 | C3 | N2 | PT1 | 43.2° | 2.0° |
C4 | C3 | N2 | H17 | 120.1° | 125.5° |
C4 | C3 | N2 | H18 | 120.1° | 125.3° |
C4 | C3 | N2 | C5 | 77.9° | 106.9° |
C4 | C3 | N2 | C2 | 158.2° | 86.4° |
C4 | C3 | H17 | H18 | 119.6° | 110.3° |
C3 | C4 | H19 | H20 | 118.2° | 114.5° |
C3 | C4 | N3 | H22 | 131.4° | 85.1° |
PT1 | N2 | C3 | C5 | 121.1° | 108.9° |
PT1 | N2 | C3 | C2 | 115.0° | 84.4° |
PT1 | N2 | C5 | C2 | 116.6° | 94.7° |
N2 | PT1 | N1 | C1 | 14.4° | 24.3° |
PT1 | N2 | C5 | C6 | 129.1° | 37.0° |
PT1 | N2 | C2 | C1 | 43.0° | 2.4° |
PT1 | N2 | C5 | H11 | 110.7° | 83.1° |
PT1 | N2 | C5 | H12 | 9.0° | 156.9° |
PT1 | N2 | C2 | H13 | 77.1° | 123.1° |
PT1 | N2 | C2 | H14 | 163.2° | 127.8° |
PT1 | N2 | C3 | H17 | 76.9° | 127.5° |
PT1 | N2 | C3 | H18 | 163.3° | 123.3° |
N2 | PT1 | N1 | H21 | 105.3° | 88.5° |
N2 | PT1 | N3 | H22 | 109.5° | 88.4° |
N1 | PT1 | N2 | C3 | 153.4° | 161.2° |
N1 | PT1 | N2 | C5 | 87.1° | 91.2° |
N1 | PT1 | N2 | C2 | 32.4° | 16.8° |
PT1 | N1 | C1 | H21 | 119.7° | 112.9° |
PT1 | N1 | C1 | C2 | 6.4° | 27.7° |
PT1 | N1 | C1 | H15 | 114.3° | 95.3° |
PT1 | N1 | C1 | H16 | 127.1° | 150.5° |
N1 | PT1 | N3 | H22 | 83.0° | 96.1° |
C3 | N2 | C5 | C2 | 126.3° | 171.9° |
C3 | N2 | C5 | C6 | 113.7° | 130.4° |
C3 | N2 | C2 | C1 | 158.4° | 86.4° |
C3 | N2 | C5 | H11 | 6.4° | 10.3° |
C3 | N2 | C5 | H12 | 126.1° | 109.7° |
C3 | N2 | C2 | H13 | 38.2° | 39.0° |
C3 | N2 | C2 | H14 | 81.4° | 148.2° |
N2 | C3 | H17 | H18 | 119.7° | 110.4° |
N2 | C3 | C4 | H19 | 158.1° | 143.3° |
N2 | C3 | C4 | H20 | 83.1° | 102.5° |
C17 | C18 | C19 | H2 | 180.0° | 179.9° |
C18 | C17 | C16 | H3 | 180.0° | 180.0° |
C17 | C18 | C19 | C9 | 0.8° | 0.1° |
C18 | C17 | C16 | C15 | 180.0° | 180.0° |
C18 | C17 | C16 | C10 | 0.2° | 0.0° |
C17 | C18 | C19 | H1 | 179.2° | 180.0° |
C19 | C18 | C17 | C16 | 0.3° | 0.1° |
C18 | C19 | C9 | H1 | 180.0° | 180.0° |
C18 | C19 | C9 | C10 | 0.8° | 0.1° |
C18 | C19 | C9 | C8 | 179.6° | 180.0° |
C19 | C18 | C17 | H3 | 179.7° | 180.0° |
C17 | C16 | C15 | C10 | 179.7° | 180.0° |
C17 | C16 | C15 | C14 | 180.0° | 180.0° |
C17 | C16 | C10 | C9 | 0.3° | 0.0° |
C17 | C16 | C10 | C11 | 179.8° | 180.0° |
C16 | C17 | C18 | H2 | 179.7° | 180.0° |
C17 | C16 | C15 | H4 | 0.1° | 0.1° |
N2 | C5 | C6 | H11 | 120.1° | 120.0° |
N2 | C5 | C6 | H12 | 120.1° | 119.9° |
C5 | N2 | C2 | C1 | 77.9° | 106.9° |
N2 | C5 | C6 | C7 | 172.0° | 174.5° |
N2 | C5 | C6 | H9 | 67.5° | 54.5° |
N2 | C5 | C6 | H10 | 51.4° | 65.5° |
N2 | C5 | H11 | H12 | 119.6° | 120.0° |
C5 | N2 | C2 | H13 | 161.9° | 127.7° |
C5 | N2 | C2 | H14 | 42.3° | 18.5° |
C5 | N2 | C3 | H17 | 162.0° | 18.6° |
C5 | N2 | C3 | H18 | 42.2° | 127.7° |
N2 | C2 | C1 | N1 | 33.9° | 20.3° |
C2 | N2 | C5 | C6 | 12.6° | 57.7° |
N2 | C2 | C1 | H13 | 120.2° | 125.5° |
N2 | C2 | C1 | H14 | 120.2° | 125.4° |
C2 | N2 | C5 | H11 | 132.7° | 177.8° |
C2 | N2 | C5 | H12 | 107.5° | 62.2° |
N2 | C2 | H13 | H14 | 119.5° | 110.4° |
N2 | C2 | C1 | H15 | 86.8° | 102.7° |
N2 | C2 | C1 | H16 | 154.6° | 143.1° |
C2 | N2 | C3 | H17 | 38.1° | 148.1° |
C2 | N2 | C3 | H18 | 81.7° | 39.0° |
N1 | C1 | C2 | H15 | 120.7° | 123.0° |
N1 | C1 | C2 | H16 | 120.7° | 122.9° |
N1 | C1 | C2 | H13 | 86.3° | 145.7° |
N1 | C1 | C2 | H14 | 154.1° | 105.2° |
N1 | C1 | H15 | H16 | 117.9° | 114.4° |
C5 | C6 | C7 | N4 | 70.6° | 179.9° |
C5 | C6 | C7 | H9 | 120.6° | 120.0° |
C5 | C6 | C7 | H10 | 120.6° | 120.0° |
C5 | C6 | C7 | H7 | 49.6° | 60.0° |
C5 | C6 | C7 | H8 | 169.2° | 60.0° |
C5 | C6 | H9 | H10 | 118.2° | 120.0° |
C6 | C5 | H11 | H12 | 119.7° | 120.0° |
C19 | C9 | C10 | C16 | 0.2° | 0.0° |
C19 | C9 | C10 | C8 | 179.7° | 180.0° |
C19 | C9 | C10 | C11 | 179.7° | 180.0° |
C19 | C9 | C8 | O1 | 0.3° | 0.0° |
C19 | C9 | C8 | N4 | 179.7° | 179.8° |
C9 | C19 | C18 | H2 | 179.2° | 180.0° |
C16 | C15 | C14 | H4 | 180.0° | 179.9° |
C15 | C16 | C10 | C9 | 180.0° | 180.0° |
C15 | C16 | C10 | C11 | 0.1° | 0.0° |
C16 | C15 | C14 | C13 | 0.4° | 0.1° |
C15 | C16 | C17 | H3 | 0.0° | 0.0° |
C16 | C15 | C14 | H6 | 179.6° | 180.0° |
C10 | C16 | C15 | C14 | 0.2° | 0.1° |
C16 | C10 | C9 | C11 | 179.9° | 179.9° |
C16 | C10 | C9 | C8 | 179.9° | 180.0° |
C16 | C10 | C11 | C13 | 0.1° | 0.0° |
C16 | C10 | C11 | C12 | 179.9° | 180.0° |
C10 | C16 | C17 | H3 | 179.7° | 180.0° |
C10 | C16 | C15 | H4 | 179.8° | 179.9° |
C15 | C14 | C13 | H6 | 180.0° | 179.9° |
C15 | C14 | C13 | C11 | 0.5° | 0.1° |
C15 | C14 | C13 | H5 | 179.5° | 180.0° |
C10 | C9 | C8 | O1 | 180.0° | 180.0° |
C10 | C9 | C8 | N4 | 0.1° | 0.2° |
C9 | C10 | C11 | C13 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.1° | 0.1° |
C10 | C9 | C19 | H1 | 179.2° | 180.0° |
C8 | C9 | C10 | C11 | 0.0° | 0.0° |
C9 | C8 | O1 | N4 | 180.0° | 179.8° |
C9 | C8 | N4 | C12 | 0.1° | 0.5° |
C9 | C8 | N4 | C7 | 179.7° | 179.8° |
C8 | C9 | C19 | H1 | 0.4° | 0.0° |
C10 | C11 | C13 | C14 | 0.3° | 0.0° |
C10 | C11 | C13 | C12 | 180.0° | 179.9° |
C10 | C11 | C12 | N4 | 0.1° | 0.2° |
C10 | C11 | C12 | O2 | 180.0° | 180.0° |
C10 | C11 | C13 | H5 | 179.7° | 180.0° |
C14 | C13 | C11 | H5 | 180.0° | 180.0° |
C14 | C13 | C11 | C12 | 179.7° | 179.9° |
C13 | C14 | C15 | H4 | 179.6° | 180.0° |
O1 | C8 | N4 | C12 | 179.9° | 179.7° |
O1 | C8 | N4 | C7 | 0.3° | 0.0° |
C1 | C2 | H13 | H14 | 119.5° | 110.3° |
C2 | C1 | H15 | H16 | 117.9° | 114.4° |
C2 | C1 | N1 | H21 | 126.1° | 85.2° |
C8 | N4 | C12 | C11 | 0.2° | 0.5° |
C8 | N4 | C12 | C7 | 179.8° | 179.7° |
C8 | N4 | C12 | O2 | 180.0° | 179.7° |
C8 | N4 | C7 | C6 | 142.8° | 89.7° |
C8 | N4 | C7 | H7 | 22.6° | 30.2° |
C8 | N4 | C7 | H8 | 97.1° | 150.2° |
C13 | C11 | C12 | N4 | 179.9° | 179.8° |
C13 | C11 | C12 | O2 | 0.0° | 0.1° |
C11 | C13 | C14 | H6 | 179.5° | 180.0° |
C11 | C12 | N4 | O2 | 179.9° | 179.8° |
C11 | C12 | N4 | C7 | 179.7° | 179.8° |
C12 | C11 | C13 | H5 | 0.4° | 0.0° |
C12 | N4 | C7 | C6 | 37.1° | 90.0° |
C12 | N4 | C7 | H7 | 157.2° | 150.0° |
C12 | N4 | C7 | H8 | 83.1° | 30.0° |
C7 | N4 | C12 | O2 | 0.2° | 0.0° |
N4 | C7 | C6 | H7 | 120.2° | 119.9° |
N4 | C7 | C6 | H8 | 120.2° | 120.0° |
N4 | C7 | H7 | H8 | 119.4° | 120.0° |
N4 | C7 | C6 | H9 | 49.9° | 60.0° |
N4 | C7 | C6 | H10 | 168.8° | 60.0° |
C6 | C7 | H7 | H8 | 119.4° | 120.0° |
C7 | C6 | H9 | H10 | 118.2° | 120.0° |
C7 | C6 | C5 | H11 | 51.9° | 65.4° |
C7 | C6 | C5 | H12 | 67.9° | 54.6° |
H1 | C19 | C18 | H2 | 0.8° | 0.0° |
H2 | C18 | C17 | H3 | 0.3° | 0.1° |
H4 | C15 | C14 | H6 | 0.4° | 0.1° |
H5 | C13 | C14 | H6 | 0.5° | 0.1° |
H7 | C7 | C6 | H9 | 170.1° | 179.9° |
H7 | C7 | C6 | H10 | 71.1° | 60.0° |
H8 | C7 | C6 | H9 | 70.2° | 60.0° |
H8 | C7 | C6 | H10 | 48.6° | 180.0° |
H9 | C6 | C5 | H11 | 172.4° | 174.6° |
H9 | C6 | C5 | H12 | 52.6° | 65.4° |
H10 | C6 | C5 | H11 | 68.7° | 54.6° |
H10 | C6 | C5 | H12 | 171.5° | 174.6° |
H13 | C2 | C1 | H15 | 153.1° | 22.7° |
H13 | C2 | C1 | H16 | 34.4° | 91.4° |
H14 | C2 | C1 | H15 | 33.4° | 131.8° |
H14 | C2 | C1 | H16 | 85.2° | 17.7° |
H15 | C1 | N1 | H21 | 5.4° | 151.8° |
H16 | C1 | N1 | H21 | 113.2° | 37.7° |
H17 | C3 | C4 | H19 | 38.0° | 17.7° |
H17 | C3 | C4 | H20 | 156.8° | 132.0° |
H18 | C3 | C4 | H19 | 81.7° | 91.4° |
H18 | C3 | C4 | H20 | 37.0° | 22.8° |
H19 | C4 | N3 | H22 | 108.0° | 37.8° |
H20 | C4 | N3 | H22 | 10.8° | 152.0° |