R4Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.51Å | |
F1 | C8 | sing | 1.35Å | 1.33Å | |
C16 | C18 | sing | 1.53Å | 1.53Å | |
C16 | C15 | sing | 1.51Å | 1.50Å | |
N8 | C19 | trip | 1.14Å | 1.15Å | |
C19 | C18 | sing | 1.47Å | 1.43Å | |
N7 | C15 | sing | 1.35Å | 1.39Å | |
N7 | C13 | sing | 1.46Å | 1.42Å | |
C15 | O2 | doub | 1.21Å | 1.23Å | |
C14 | C13 | sing | 1.54Å | 1.53Å | |
C14 | N6 | sing | 1.48Å | 1.48Å | |
C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
C7 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C13 | C11 | sing | 1.54Å | 1.52Å | |
N6 | C9 | sing | 1.39Å | 1.37Å | |
N6 | C10 | sing | 1.49Å | 1.49Å | |
C9 | N5 | doub | 1.33Å | 1.38Å | Aromatic |
N4 | C6 | doub | 1.32Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C11 | C10 | sing | 1.54Å | 1.51Å | |
N5 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
C6 | N3 | sing | 1.39Å | 1.38Å | |
N3 | C2 | sing | 1.41Å | 1.40Å | |
C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
C3 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
C1 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
N1 | C4 | sing | 1.46Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
O1 | C5 | sing | 1.43Å | 1.39Å | |
N3 | H11 | sing | 0.97Å | 1.00Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H3 | sing | 1.09Å | 1.10Å | |
C16 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.08Å | 1.08Å | |
C3 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
O1 | H10 | sing | 0.97Å | 0.95Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
N7 | H19 | sing | 0.97Å | 1.00Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 60.6° | 60.0° |
C17 | C16 | C18 | 59.7° | 60.0° |
C17 | C16 | C15 | 117.4° | 117.5° |
C17 | C16 | H2 | 117.3° | 117.5° |
C16 | C17 | H20 | 119.9° | 117.5° |
C16 | C17 | H21 | 119.9° | 117.5° |
C17 | C18 | C16 | 59.8° | 60.0° |
C17 | C18 | C19 | 118.8° | 117.6° |
C17 | C18 | H3 | 115.9° | 117.5° |
C18 | C17 | H20 | 119.9° | 117.5° |
C18 | C17 | H21 | 119.9° | 117.5° |
F1 | C8 | C7 | 119.3° | 120.8° |
F1 | C8 | C9 | 123.2° | 120.8° |
C18 | C16 | C15 | 114.8° | 117.6° |
C16 | C18 | C19 | 116.4° | 117.5° |
C16 | C18 | H3 | 115.7° | 117.5° |
C18 | C16 | H2 | 117.1° | 117.5° |
C16 | C15 | N7 | 116.6° | 120.0° |
C16 | C15 | O2 | 121.8° | 120.0° |
C15 | C16 | H2 | 117.7° | 115.5° |
N8 | C19 | C18 | 179.2° | 179.9° |
C19 | C18 | H3 | 117.5° | 115.6° |
C15 | N7 | C13 | 120.6° | 120.0° |
N7 | C15 | O2 | 121.6° | 120.0° |
C15 | N7 | H19 | 119.7° | 120.0° |
N7 | C13 | C14 | 116.9° | 118.2° |
N7 | C13 | C12 | 120.0° | 119.6° |
N7 | C13 | C11 | 123.8° | 121.8° |
C13 | N7 | H19 | 119.7° | 120.0° |
C13 | C14 | N6 | 103.6° | 104.6° |
C14 | C13 | C12 | 114.5° | 118.1° |
C14 | C13 | C11 | 109.5° | 105.0° |
C13 | C14 | H18 | 110.9° | 110.4° |
C13 | C14 | H17 | 110.9° | 110.4° |
C14 | N6 | C9 | 124.1° | 111.0° |
C14 | N6 | C10 | 114.2° | 104.2° |
N6 | C14 | H18 | 110.9° | 110.4° |
N6 | C14 | H17 | 110.9° | 110.4° |
C7 | C8 | C9 | 117.5° | 118.4° |
C8 | C7 | N4 | 123.8° | 119.3° |
C8 | C7 | H12 | 118.1° | 120.4° |
C8 | C9 | N6 | 124.3° | 120.5° |
C8 | C9 | N5 | 121.0° | 119.0° |
C7 | N4 | C6 | 115.0° | 120.9° |
N4 | C7 | H12 | 118.1° | 120.3° |
C12 | C13 | C11 | 59.6° | 59.7° |
C13 | C12 | C11 | 59.9° | 60.5° |
C13 | C12 | H15 | 120.0° | 117.5° |
C13 | C12 | H16 | 120.0° | 117.4° |
C13 | C11 | C12 | 60.5° | 59.8° |
C13 | C11 | C10 | 107.5° | 105.1° |
C13 | C11 | H1 | 119.3° | 121.7° |
C9 | N6 | C10 | 120.9° | 111.0° |
N6 | C9 | N5 | 114.7° | 120.5° |
N6 | C10 | C11 | 105.0° | 104.6° |
N6 | C10 | H14 | 110.6° | 110.5° |
N6 | C10 | H13 | 110.6° | 110.4° |
C9 | N5 | C6 | 115.8° | 120.6° |
N4 | C6 | N5 | 126.7° | 121.7° |
N4 | C6 | N3 | 114.3° | 119.1° |
C12 | C11 | C10 | 116.2° | 118.1° |
C12 | C11 | H1 | 119.4° | 120.2° |
C11 | C12 | H15 | 120.0° | 117.5° |
C11 | C12 | H16 | 120.0° | 117.4° |
C11 | C10 | H14 | 110.6° | 110.4° |
C11 | C10 | H13 | 110.6° | 110.5° |
C10 | C11 | H1 | 119.4° | 117.6° |
N5 | C6 | N3 | 119.0° | 119.2° |
C6 | N3 | C2 | 124.1° | 120.0° |
C6 | N3 | H11 | 118.0° | 120.0° |
N3 | C2 | C3 | 131.2° | 126.1° |
N3 | C2 | C1 | 122.5° | 126.1° |
C2 | N3 | H11 | 117.9° | 120.0° |
C3 | C2 | C1 | 106.3° | 107.8° |
C2 | C3 | N1 | 105.2° | 107.5° |
C2 | C3 | H5 | 127.4° | 126.3° |
C2 | C1 | N2 | 110.1° | 108.4° |
C2 | C1 | H4 | 124.9° | 125.8° |
C3 | N1 | N2 | 112.7° | 107.9° |
C3 | N1 | C4 | 126.1° | 126.1° |
N1 | C3 | H5 | 127.4° | 126.2° |
C1 | N2 | N1 | 105.6° | 108.4° |
N2 | C1 | H4 | 124.9° | 125.8° |
N2 | N1 | C4 | 121.1° | 126.1° |
N1 | C4 | C5 | 111.9° | 109.5° |
N1 | C4 | H6 | 108.9° | 109.4° |
N1 | C4 | H7 | 108.9° | 109.5° |
C4 | C5 | O1 | 111.8° | 109.5° |
C5 | C4 | H6 | 108.9° | 109.5° |
C5 | C4 | H7 | 108.9° | 109.5° |
C4 | C5 | H9 | 108.9° | 109.5° |
C4 | C5 | H8 | 108.9° | 109.5° |
O1 | C5 | H9 | 108.9° | 109.4° |
O1 | C5 | H8 | 108.9° | 109.4° |
C5 | O1 | H10 | 109.5° | 114.0° |
H6 | C4 | H7 | 109.4° | 109.5° |
H9 | C5 | H8 | 109.5° | 109.4° |
H14 | C10 | H13 | 109.5° | 110.4° |
H15 | C12 | H16 | 109.5° | 115.5° |
H18 | C14 | H17 | 109.5° | 110.5° |
H20 | C17 | H21 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H20 | 109.6° | 107.5° |
C16 | C17 | C18 | H21 | 109.6° | 107.5° |
C17 | C16 | C18 | C15 | 108.4° | 107.4° |
C17 | C16 | C18 | H2 | 107.3° | 107.5° |
C17 | C16 | C15 | H2 | 148.8° | 145.6° |
C17 | C16 | C18 | C19 | 109.5° | 107.6° |
C17 | C16 | C15 | N7 | 158.8° | 111.4° |
C17 | C16 | C15 | O2 | 22.8° | 68.7° |
C16 | C17 | C18 | H3 | 105.9° | 107.5° |
C16 | C17 | H20 | H21 | 144.5° | 145.7° |
C17 | C18 | C19 | N8 | 113.9° | 14.3° |
C17 | C18 | C19 | H3 | 148.2° | 145.7° |
C18 | C17 | H20 | H21 | 144.4° | 145.7° |
F1 | C8 | C7 | C9 | 179.4° | 180.0° |
F1 | C8 | C7 | N4 | 177.1° | 180.0° |
F1 | C8 | C9 | N6 | 6.7° | 0.3° |
F1 | C8 | C9 | N5 | 174.0° | 179.5° |
F1 | C8 | C7 | H12 | 2.9° | 0.2° |
C18 | C16 | C15 | H2 | 144.0° | 145.8° |
C16 | C18 | C19 | N8 | 45.5° | 83.0° |
C16 | C18 | C19 | H3 | 143.4° | 145.6° |
C18 | C16 | C15 | N7 | 134.0° | 180.0° |
C18 | C16 | C15 | O2 | 44.4° | 0.1° |
C15 | C16 | C18 | C19 | 142.0° | 145.0° |
C16 | C15 | N7 | O2 | 178.3° | 179.9° |
C16 | C15 | N7 | C13 | 170.3° | 180.0° |
C15 | C16 | C18 | H3 | 2.1° | 0.0° |
C16 | C15 | N7 | H19 | 9.6° | 0.1° |
C15 | C16 | C17 | H20 | 146.3° | 0.1° |
C15 | C16 | C17 | H21 | 5.5° | 145.0° |
N8 | C19 | C18 | H3 | 97.9° | 131.4° |
C19 | C18 | C16 | H2 | 2.2° | 0.1° |
C19 | C18 | C17 | H20 | 4.2° | 145.0° |
C19 | C18 | C17 | H21 | 144.9° | 0.0° |
C15 | N7 | C13 | H19 | 180.0° | 179.9° |
C15 | N7 | C13 | C14 | 101.9° | 46.8° |
C15 | N7 | C13 | C12 | 111.9° | 109.7° |
C15 | N7 | C13 | C11 | 40.4° | 179.6° |
N7 | C15 | C16 | H2 | 10.0° | 34.2° |
C13 | N7 | C15 | O2 | 8.0° | 0.1° |
N7 | C13 | C14 | C12 | 147.9° | 156.9° |
N7 | C13 | C14 | C11 | 147.4° | 139.8° |
N7 | C13 | C14 | N6 | 146.8° | 115.9° |
N7 | C13 | C12 | C11 | 114.0° | 111.8° |
N7 | C13 | C11 | C10 | 141.6° | 137.9° |
N7 | C13 | C11 | H1 | 1.5° | 0.9° |
N7 | C13 | C12 | H15 | 136.6° | 140.5° |
N7 | C13 | C12 | H16 | 4.5° | 4.1° |
N7 | C13 | C14 | H18 | 27.7° | 2.9° |
N7 | C13 | C14 | H17 | 94.2° | 125.3° |
O2 | C15 | C16 | H2 | 171.6° | 145.7° |
O2 | C15 | N7 | H19 | 172.0° | 180.0° |
C13 | C14 | N6 | H18 | 119.0° | 118.7° |
C13 | C14 | N6 | H17 | 119.1° | 118.8° |
C14 | C13 | C12 | C11 | 99.1° | 91.6° |
C13 | C14 | N6 | C9 | 167.5° | 159.1° |
C13 | C14 | N6 | C10 | 2.1° | 39.5° |
C14 | C13 | C11 | C10 | 3.1° | 0.0° |
C14 | C13 | C11 | H1 | 143.2° | 137.0° |
C14 | C13 | C12 | H15 | 10.3° | 16.0° |
C14 | C13 | C12 | H16 | 151.4° | 160.7° |
C13 | C14 | H18 | H17 | 122.8° | 122.4° |
C14 | C13 | N7 | H19 | 78.1° | 133.2° |
C14 | N6 | C9 | C8 | 4.5° | 176.1° |
N6 | C14 | C13 | C12 | 65.3° | 87.2° |
N6 | C14 | C13 | C11 | 0.7° | 23.9° |
C14 | N6 | C9 | C10 | 168.9° | 115.5° |
C14 | N6 | C9 | N5 | 174.9° | 4.7° |
C14 | N6 | C10 | C11 | 4.0° | 39.5° |
C14 | N6 | C10 | H14 | 115.3° | 158.2° |
C14 | N6 | C10 | H13 | 123.2° | 79.4° |
N6 | C14 | H18 | H17 | 122.7° | 122.4° |
C8 | C7 | N4 | H12 | 180.0° | 179.8° |
C7 | C8 | C9 | N6 | 173.9° | 179.7° |
C7 | C8 | C9 | N5 | 5.4° | 0.5° |
C8 | C7 | N4 | C6 | 1.1° | 0.2° |
C9 | C8 | C7 | N4 | 2.3° | 0.0° |
C8 | C9 | N6 | N5 | 179.4° | 179.3° |
C8 | C9 | N6 | C10 | 173.4° | 60.6° |
C8 | C9 | N5 | C6 | 4.8° | 0.7° |
C9 | C8 | C7 | H12 | 177.7° | 179.7° |
C7 | N4 | C6 | N5 | 1.8° | 0.0° |
C7 | N4 | C6 | N3 | 179.5° | 180.0° |
C13 | C12 | C11 | H15 | 109.4° | 107.7° |
C13 | C12 | C11 | H16 | 109.5° | 107.6° |
C12 | C13 | C11 | C10 | 110.7° | 114.1° |
C12 | C13 | C11 | H1 | 109.2° | 108.9° |
C13 | C12 | H15 | H16 | 144.8° | 145.3° |
C12 | C13 | C14 | H18 | 175.7° | 154.0° |
C12 | C13 | C14 | H17 | 53.7° | 31.6° |
C12 | C13 | N7 | H19 | 68.0° | 70.2° |
C13 | C11 | C10 | N6 | 4.1° | 23.8° |
C13 | C11 | C10 | H1 | 140.1° | 139.1° |
C13 | C11 | C10 | H14 | 115.1° | 142.6° |
C13 | C11 | C10 | H13 | 123.4° | 95.0° |
C11 | C13 | C14 | H18 | 119.7° | 142.7° |
C11 | C13 | C14 | H17 | 118.3° | 94.9° |
C11 | C13 | N7 | H19 | 139.5° | 0.5° |
C9 | N6 | C10 | C11 | 166.0° | 159.1° |
N6 | C9 | N5 | C6 | 174.6° | 180.0° |
C9 | N6 | C10 | H14 | 74.7° | 82.2° |
C9 | N6 | C10 | H13 | 46.7° | 40.2° |
C9 | N6 | C14 | H18 | 73.5° | 82.2° |
C9 | N6 | C14 | H17 | 48.4° | 40.3° |
C10 | N6 | C9 | N5 | 6.0° | 120.1° |
N6 | C10 | C11 | C12 | 61.0° | 87.2° |
N6 | C10 | C11 | H14 | 119.3° | 118.8° |
N6 | C10 | C11 | H13 | 119.3° | 118.8° |
N6 | C10 | H14 | H13 | 122.1° | 122.4° |
N6 | C10 | C11 | H1 | 144.2° | 115.3° |
C10 | N6 | C14 | H18 | 116.9° | 158.2° |
C10 | N6 | C14 | H17 | 121.1° | 79.3° |
C9 | N5 | C6 | N4 | 1.2° | 0.5° |
C9 | N5 | C6 | N3 | 176.5° | 179.5° |
N4 | C6 | N5 | N3 | 177.6° | 179.9° |
N4 | C6 | N3 | C2 | 165.7° | 0.1° |
N4 | C6 | N3 | H11 | 14.3° | 179.7° |
C6 | N4 | C7 | H12 | 178.9° | 180.0° |
C12 | C11 | C10 | H1 | 154.8° | 157.5° |
C12 | C11 | C10 | H14 | 179.7° | 153.9° |
C12 | C11 | C10 | H13 | 58.2° | 31.6° |
C11 | C12 | H15 | H16 | 144.8° | 145.5° |
C11 | C10 | H14 | H13 | 122.1° | 122.4° |
C10 | C11 | C12 | H15 | 13.2° | 16.0° |
C10 | C11 | C12 | H16 | 154.4° | 160.7° |
N5 | C6 | N3 | C2 | 16.4° | 180.0° |
N5 | C6 | N3 | H11 | 163.6° | 0.2° |
C6 | N3 | C2 | H11 | 180.0° | 179.8° |
C6 | N3 | C2 | C3 | 13.2° | 179.7° |
C6 | N3 | C2 | C1 | 166.2° | 0.2° |
N3 | C2 | C3 | C1 | 179.5° | 179.9° |
N3 | C2 | C3 | N1 | 178.7° | 179.9° |
N3 | C2 | C1 | N2 | 179.3° | 179.9° |
N3 | C2 | C1 | H4 | 0.7° | 0.0° |
N3 | C2 | C3 | H5 | 1.3° | 0.1° |
C2 | C3 | N1 | H5 | 180.0° | 179.9° |
C3 | C2 | C1 | N2 | 0.3° | 0.0° |
C2 | C3 | N1 | N2 | 1.1° | 0.0° |
C2 | C3 | N1 | C4 | 178.9° | 179.9° |
C3 | C2 | N3 | H11 | 166.7° | 0.1° |
C3 | C2 | C1 | H4 | 179.7° | 179.9° |
C1 | C2 | C3 | N1 | 0.8° | 0.0° |
C2 | C1 | N2 | H4 | 180.0° | 179.9° |
C2 | C1 | N2 | N1 | 0.3° | 0.0° |
C1 | C2 | N3 | H11 | 13.8° | 180.0° |
C1 | C2 | C3 | H5 | 179.2° | 179.9° |
C3 | N1 | N2 | C1 | 0.9° | 0.0° |
C3 | N1 | N2 | C4 | 177.9° | 180.0° |
C3 | N1 | C4 | C5 | 93.3° | 125.0° |
C3 | N1 | C4 | H6 | 27.1° | 115.0° |
C3 | N1 | C4 | H7 | 146.3° | 5.0° |
C1 | N2 | N1 | C4 | 178.8° | 179.9° |
N2 | N1 | C4 | C5 | 84.3° | 55.0° |
N2 | N1 | C4 | H6 | 155.3° | 65.0° |
N2 | N1 | C4 | H7 | 36.1° | 175.0° |
N1 | N2 | C1 | H4 | 179.7° | 179.9° |
N2 | N1 | C3 | H5 | 178.9° | 179.9° |
N1 | C4 | C5 | H6 | 120.4° | 120.0° |
N1 | C4 | C5 | H7 | 120.4° | 120.0° |
N1 | C4 | C5 | O1 | 79.0° | 180.0° |
N1 | C4 | H6 | H7 | 118.9° | 120.0° |
C4 | N1 | C3 | H5 | 1.1° | 0.0° |
N1 | C4 | C5 | H9 | 160.7° | 60.0° |
N1 | C4 | C5 | H8 | 41.3° | 60.0° |
C4 | C5 | O1 | H9 | 120.3° | 120.0° |
C4 | C5 | O1 | H8 | 120.3° | 120.1° |
C5 | C4 | H6 | H7 | 118.9° | 120.0° |
C4 | C5 | H9 | H8 | 119.0° | 120.1° |
C4 | C5 | O1 | H10 | 180.0° | 180.0° |
O1 | C5 | C4 | H6 | 41.4° | 60.0° |
O1 | C5 | C4 | H7 | 160.6° | 60.0° |
O1 | C5 | H9 | H8 | 119.0° | 119.9° |
H6 | C4 | C5 | H9 | 79.0° | 180.0° |
H6 | C4 | C5 | H8 | 161.7° | 60.0° |
H7 | C4 | C5 | H9 | 40.3° | 60.0° |
H7 | C4 | C5 | H8 | 79.0° | 180.0° |
H3 | C18 | C16 | H2 | 146.3° | 145.1° |
H3 | C18 | C17 | H20 | 144.5° | 0.0° |
H3 | C18 | C17 | H21 | 3.7° | 145.0° |
H2 | C16 | C17 | H20 | 2.7° | 145.0° |
H2 | C16 | C17 | H21 | 143.5° | 0.1° |
H9 | C5 | O1 | H10 | 59.7° | 60.0° |
H8 | C5 | O1 | H10 | 59.6° | 59.9° |
H14 | C10 | C11 | H1 | 24.9° | 3.5° |
H13 | C10 | C11 | H1 | 96.5° | 125.9° |
H1 | C11 | C12 | H15 | 141.6° | 140.9° |
H1 | C11 | C12 | H16 | 0.4° | 3.8° |