HFF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.51Å | 1.50Å | |
C8 | C9 | sing | 1.50Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.51Å | |
C9 | N | sing | 1.45Å | 1.47Å | |
C9 | C10 | sing | 1.51Å | 1.51Å | |
N | C1 | sing | 1.48Å | 1.47Å | |
N | C | sing | 1.34Å | 1.32Å | |
C10 | N1 | sing | 1.47Å | 1.48Å | |
C | C20 | sing | 1.51Å | 1.50Å | |
C | O | doub | 1.21Å | 1.21Å | |
C20 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C11 | sing | 1.35Å | 1.31Å | |
S1 | C11 | doub | 1.71Å | 1.59Å | |
C11 | N2 | sing | 1.35Å | 1.32Å | |
N2 | C12 | sing | 1.47Å | 1.47Å | |
C12 | C13 | sing | 1.53Å | 1.49Å | |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | S | sing | 1.76Å | 1.76Å | |
N3 | S | sing | 1.66Å | 1.61Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
S | O2 | doub | 1.42Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.08Å | 1.08Å | |
C6 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
N2 | H14 | sing | 0.97Å | 1.00Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
C13 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
N3 | H21 | sing | 0.97Å | 1.00Å | |
N3 | H22 | sing | 0.97Å | 1.00Å | |
C16 | H23 | sing | 1.08Å | 1.08Å | |
C15 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C5 | C4 | 119.9° | 119.9° |
C5 | C6 | C7 | 120.0° | 119.7° |
C6 | C5 | H6 | 120.0° | 120.0° |
C5 | C6 | H11 | 120.0° | 120.2° |
C5 | C4 | C3 | 120.9° | 120.6° |
C5 | C4 | H5 | 119.6° | 119.7° |
C4 | C5 | H6 | 120.1° | 120.1° |
C6 | C7 | C8 | 120.9° | 120.5° |
C6 | C7 | H10 | 119.6° | 119.8° |
C7 | C6 | H11 | 120.0° | 120.1° |
C4 | C3 | C8 | 119.4° | 119.5° |
C4 | C3 | C2 | 121.1° | 117.9° |
C3 | C4 | H5 | 119.6° | 119.7° |
C7 | C8 | C3 | 118.9° | 119.9° |
C7 | C8 | C9 | 119.9° | 118.3° |
C8 | C7 | H10 | 119.5° | 119.8° |
C8 | C3 | C2 | 119.4° | 122.7° |
C3 | C8 | C9 | 121.2° | 121.8° |
C3 | C2 | C1 | 110.2° | 111.1° |
C3 | C2 | H3 | 109.3° | 109.1° |
C3 | C2 | H4 | 109.3° | 109.1° |
C8 | C9 | N | 113.5° | 110.8° |
C8 | C9 | C10 | 110.9° | 111.3° |
C8 | C9 | H7 | 107.7° | 105.9° |
C2 | C1 | N | 110.3° | 107.8° |
C2 | C1 | H1 | 109.3° | 109.8° |
C2 | C1 | H2 | 109.3° | 109.8° |
C1 | C2 | H3 | 109.3° | 109.2° |
C1 | C2 | H4 | 109.3° | 109.2° |
N | C9 | C10 | 108.3° | 114.7° |
C9 | N | C1 | 119.2° | 116.7° |
C9 | N | C | 120.9° | 124.9° |
N | C9 | H7 | 108.4° | 106.7° |
C9 | C10 | N1 | 111.5° | 110.9° |
C10 | C9 | H7 | 107.9° | 106.8° |
C9 | C10 | H8 | 109.0° | 109.2° |
C9 | C10 | H9 | 108.9° | 109.2° |
C1 | N | C | 118.7° | 118.4° |
N | C1 | H1 | 109.3° | 109.8° |
N | C1 | H2 | 109.3° | 109.8° |
N | C | C20 | 113.9° | 121.3° |
N | C | O | 124.3° | 119.4° |
C10 | N1 | C20 | 117.2° | 117.0° |
C10 | N1 | C11 | 115.8° | 121.5° |
N1 | C10 | H8 | 109.0° | 109.2° |
N1 | C10 | H9 | 109.0° | 109.2° |
C20 | C | O | 121.5° | 119.3° |
C | C20 | N1 | 115.2° | 107.2° |
C | C20 | H12 | 108.0° | 110.1° |
C | C20 | H13 | 108.0° | 109.9° |
C20 | N1 | C11 | 126.8° | 121.4° |
N1 | C20 | H12 | 108.0° | 109.9° |
N1 | C20 | H13 | 108.0° | 109.9° |
N1 | C11 | S1 | 115.3° | 120.0° |
N1 | C11 | N2 | 123.9° | 120.0° |
S1 | C11 | N2 | 120.8° | 120.0° |
C11 | N2 | C12 | 123.9° | 120.0° |
C11 | N2 | H14 | 118.1° | 120.0° |
N2 | C12 | C13 | 110.7° | 109.5° |
C12 | N2 | H14 | 118.0° | 120.0° |
N2 | C12 | H15 | 109.2° | 109.5° |
N2 | C12 | H16 | 109.2° | 109.5° |
C12 | C13 | C14 | 109.2° | 109.5° |
C13 | C12 | H15 | 109.2° | 109.5° |
C13 | C12 | H16 | 109.2° | 109.5° |
C12 | C13 | H17 | 109.5° | 109.5° |
C12 | C13 | H18 | 109.5° | 109.4° |
C13 | C14 | C15 | 120.0° | 119.9° |
C13 | C14 | C19 | 121.7° | 120.1° |
C14 | C13 | H17 | 109.6° | 109.5° |
C14 | C13 | H18 | 109.5° | 109.4° |
C15 | C14 | C19 | 118.3° | 120.0° |
C14 | C15 | C16 | 121.1° | 120.0° |
C14 | C15 | H24 | 119.4° | 120.1° |
C14 | C19 | C18 | 121.8° | 120.0° |
C14 | C19 | H19 | 119.1° | 120.0° |
C15 | C16 | C17 | 119.2° | 120.0° |
C15 | C16 | H23 | 120.4° | 120.0° |
C16 | C15 | H24 | 119.4° | 120.0° |
C19 | C18 | C17 | 119.7° | 120.0° |
C18 | C19 | H19 | 119.1° | 120.0° |
C19 | C18 | H20 | 120.1° | 120.0° |
C16 | C17 | C18 | 119.9° | 120.0° |
C16 | C17 | S | 121.6° | 120.0° |
C17 | C16 | H23 | 120.4° | 120.0° |
C18 | C17 | S | 118.5° | 120.0° |
C17 | C18 | H20 | 120.2° | 120.0° |
C17 | S | N3 | 108.8° | 107.2° |
C17 | S | O1 | 105.4° | 106.4° |
C17 | S | O2 | 106.7° | 106.4° |
N3 | S | O1 | 109.9° | 106.4° |
N3 | S | O2 | 109.1° | 106.4° |
S | N3 | H21 | 109.5° | 120.0° |
S | N3 | H22 | 109.5° | 120.0° |
O1 | S | O2 | 116.6° | 123.1° |
H1 | C1 | H2 | 109.5° | 109.8° |
H3 | C2 | H4 | 109.4° | 109.2° |
H8 | C10 | H9 | 109.5° | 109.2° |
H12 | C20 | H13 | 109.4° | 109.8° |
H15 | C12 | H16 | 109.4° | 109.4° |
H17 | C13 | H18 | 109.5° | 109.5° |
H21 | N3 | H22 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C5 | C4 | H6 | 180.0° | 179.9° |
C5 | C6 | C7 | H11 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.6° | 0.1° |
C5 | C6 | C7 | C8 | 0.4° | 0.0° |
C6 | C5 | C4 | H5 | 179.4° | 179.9° |
C5 | C6 | C7 | H10 | 179.6° | 179.9° |
C4 | C5 | C6 | C7 | 0.5° | 0.2° |
C5 | C4 | C3 | H5 | 180.0° | 180.0° |
C5 | C4 | C3 | C8 | 1.8° | 0.3° |
C5 | C4 | C3 | C2 | 175.5° | 179.5° |
C4 | C5 | C6 | H11 | 179.5° | 179.8° |
C6 | C7 | C8 | H10 | 180.0° | 179.9° |
C6 | C7 | C8 | C3 | 0.9° | 0.5° |
C6 | C7 | C8 | C9 | 177.9° | 179.3° |
C7 | C6 | C5 | H6 | 179.5° | 179.8° |
C4 | C3 | C8 | C7 | 1.9° | 0.6° |
C4 | C3 | C8 | C2 | 177.4° | 179.8° |
C4 | C3 | C8 | C9 | 176.8° | 179.1° |
C4 | C3 | C2 | C1 | 145.7° | 160.2° |
C4 | C3 | C2 | H3 | 94.2° | 79.4° |
C4 | C3 | C2 | H4 | 25.6° | 39.8° |
C3 | C4 | C5 | H6 | 179.4° | 180.0° |
C7 | C8 | C3 | C9 | 178.7° | 179.8° |
C7 | C8 | C3 | C2 | 175.5° | 179.2° |
C7 | C8 | C9 | N | 164.1° | 168.6° |
C7 | C8 | C9 | C10 | 42.0° | 39.7° |
C7 | C8 | C9 | H7 | 75.9° | 76.0° |
C8 | C7 | C6 | H11 | 179.6° | 179.9° |
C8 | C3 | C2 | C1 | 31.7° | 20.0° |
C3 | C8 | C9 | N | 17.1° | 11.6° |
C3 | C8 | C9 | C10 | 139.3° | 140.5° |
C8 | C3 | C2 | H3 | 88.5° | 100.4° |
C8 | C3 | C2 | H4 | 151.8° | 140.4° |
C8 | C3 | C4 | H5 | 178.2° | 179.6° |
C3 | C8 | C9 | H7 | 102.9° | 103.7° |
C3 | C8 | C7 | H10 | 179.1° | 179.6° |
C2 | C3 | C8 | C9 | 5.8° | 1.0° |
C3 | C2 | C1 | H3 | 120.1° | 120.4° |
C3 | C2 | C1 | H4 | 120.1° | 120.4° |
C3 | C2 | C1 | N | 57.0° | 47.6° |
C3 | C2 | C1 | H1 | 177.1° | 72.0° |
C3 | C2 | C1 | H2 | 63.1° | 167.2° |
C3 | C2 | H3 | H4 | 119.6° | 119.2° |
C2 | C3 | C4 | H5 | 4.5° | 0.5° |
C8 | C9 | N | C10 | 123.6° | 127.1° |
C8 | C9 | N | H7 | 119.6° | 114.9° |
C8 | C9 | C10 | H7 | 117.7° | 115.2° |
C8 | C9 | N | C1 | 11.2° | 44.6° |
C8 | C9 | N | C | 178.8° | 134.0° |
C8 | C9 | C10 | N1 | 173.7° | 104.7° |
C8 | C9 | C10 | H8 | 53.4° | 15.6° |
C8 | C9 | C10 | H9 | 66.0° | 135.0° |
C9 | C8 | C7 | H10 | 2.1° | 0.6° |
C2 | C1 | N | C9 | 48.4° | 64.1° |
C2 | C1 | N | H1 | 120.1° | 119.6° |
C2 | C1 | N | H2 | 120.1° | 119.6° |
C2 | C1 | N | C | 143.7° | 114.5° |
C2 | C1 | H1 | H2 | 119.6° | 120.8° |
C1 | C2 | H3 | H4 | 119.7° | 119.3° |
N | C9 | C10 | H7 | 117.1° | 118.0° |
C9 | N | C1 | C | 167.9° | 178.7° |
N | C9 | C10 | N1 | 48.5° | 22.1° |
C9 | N | C | C20 | 12.9° | 7.1° |
C9 | N | C | O | 172.8° | 172.9° |
C9 | N | C1 | H1 | 168.5° | 55.4° |
C9 | N | C1 | H2 | 71.8° | 176.3° |
N | C9 | C10 | H8 | 71.8° | 142.4° |
N | C9 | C10 | H9 | 168.8° | 98.2° |
C10 | C9 | N | C1 | 112.5° | 171.6° |
C10 | C9 | N | C | 55.2° | 6.9° |
C9 | C10 | N1 | H8 | 120.3° | 120.4° |
C9 | C10 | N1 | H9 | 120.3° | 120.4° |
C9 | C10 | N1 | C20 | 6.8° | 54.9° |
C9 | C10 | N1 | C11 | 169.7° | 125.1° |
C9 | C10 | H8 | H9 | 119.1° | 119.4° |
C1 | N | C | C20 | 154.8° | 171.5° |
C1 | N | C | O | 19.5° | 8.6° |
N | C1 | H1 | H2 | 119.6° | 120.9° |
N | C1 | C2 | H3 | 63.1° | 72.8° |
N | C1 | C2 | H4 | 177.1° | 167.9° |
C1 | N | C9 | H7 | 130.8° | 70.3° |
N | C | C20 | O | 174.4° | 179.9° |
N | C | C20 | N1 | 33.6° | 21.5° |
C | N | C1 | H1 | 23.6° | 125.9° |
C | N | C1 | H2 | 96.2° | 5.0° |
C | N | C9 | H7 | 61.6° | 111.1° |
N | C | C20 | H12 | 87.3° | 141.0° |
N | C | C20 | H13 | 154.4° | 97.9° |
C10 | N1 | C20 | C | 35.7° | 53.4° |
C10 | N1 | C20 | C11 | 176.0° | 179.9° |
C10 | N1 | C11 | S1 | 2.8° | 174.8° |
C10 | N1 | C11 | N2 | 179.8° | 5.1° |
N1 | C10 | C9 | H7 | 68.6° | 140.1° |
N1 | C10 | H8 | H9 | 119.1° | 119.3° |
C10 | N1 | C20 | H12 | 85.1° | 173.0° |
C10 | N1 | C20 | H13 | 156.6° | 66.0° |
C | C20 | N1 | H12 | 120.9° | 119.6° |
C | C20 | N1 | H13 | 120.9° | 119.4° |
C | C20 | N1 | C11 | 148.3° | 126.5° |
C | C20 | H12 | H13 | 117.4° | 121.2° |
O | C | C20 | N1 | 140.9° | 158.5° |
O | C | C20 | H12 | 98.3° | 39.1° |
O | C | C20 | H13 | 20.0° | 82.0° |
C20 | N1 | C11 | S1 | 173.2° | 5.1° |
C20 | N1 | C11 | N2 | 4.1° | 175.0° |
C20 | N1 | C10 | H8 | 113.6° | 175.2° |
C20 | N1 | C10 | H9 | 127.0° | 65.5° |
N1 | C20 | H12 | H13 | 117.4° | 121.0° |
N1 | C11 | S1 | N2 | 177.4° | 179.9° |
N1 | C11 | N2 | C12 | 179.8° | 175.0° |
C11 | N1 | C10 | H8 | 70.0° | 4.7° |
C11 | N1 | C10 | H9 | 49.4° | 114.6° |
C11 | N1 | C20 | H12 | 90.8° | 6.9° |
C11 | N1 | C20 | H13 | 27.4° | 114.0° |
N1 | C11 | N2 | H14 | 0.2° | 4.9° |
S1 | C11 | N2 | C12 | 2.6° | 5.0° |
S1 | C11 | N2 | H14 | 177.4° | 175.0° |
C11 | N2 | C12 | H14 | 180.0° | 179.9° |
C11 | N2 | C12 | C13 | 116.1° | 180.0° |
C11 | N2 | C12 | H15 | 4.1° | 60.0° |
C11 | N2 | C12 | H16 | 123.7° | 60.0° |
N2 | C12 | C13 | H15 | 120.2° | 120.0° |
N2 | C12 | C13 | H16 | 120.2° | 120.0° |
N2 | C12 | C13 | C14 | 163.3° | 180.0° |
N2 | C12 | H15 | H16 | 119.4° | 120.0° |
N2 | C12 | C13 | H17 | 76.7° | 60.0° |
N2 | C12 | C13 | H18 | 43.4° | 60.0° |
C12 | C13 | C14 | H17 | 119.9° | 120.1° |
C12 | C13 | C14 | H18 | 119.9° | 120.0° |
C12 | C13 | C14 | C15 | 89.1° | 90.0° |
C12 | C13 | C14 | C19 | 92.2° | 89.7° |
C13 | C12 | N2 | H14 | 63.9° | 0.0° |
C13 | C12 | H15 | H16 | 119.4° | 120.0° |
C12 | C13 | H17 | H18 | 120.1° | 120.0° |
C13 | C14 | C15 | C19 | 178.7° | 179.7° |
C13 | C14 | C15 | C16 | 179.4° | 179.9° |
C13 | C14 | C19 | C18 | 179.7° | 180.0° |
C14 | C13 | C12 | H15 | 43.1° | 60.0° |
C14 | C13 | C12 | H16 | 76.5° | 60.0° |
C14 | C13 | H17 | H18 | 120.1° | 119.9° |
C13 | C14 | C19 | H19 | 0.3° | 0.0° |
C13 | C14 | C15 | H24 | 0.6° | 0.0° |
C14 | C15 | C16 | H24 | 180.0° | 179.8° |
C15 | C14 | C19 | C18 | 1.6° | 0.2° |
C14 | C15 | C16 | C17 | 1.2° | 0.4° |
C15 | C14 | C13 | H17 | 30.8° | 30.1° |
C15 | C14 | C13 | H18 | 150.9° | 150.0° |
C15 | C14 | C19 | H19 | 178.4° | 179.7° |
C14 | C15 | C16 | H23 | 178.8° | 179.7° |
C19 | C14 | C15 | C16 | 0.7° | 0.4° |
C14 | C19 | C18 | H19 | 180.0° | 180.0° |
C14 | C19 | C18 | C17 | 0.6° | 0.0° |
C19 | C14 | C13 | H17 | 147.9° | 150.2° |
C19 | C14 | C13 | H18 | 27.7° | 30.2° |
C14 | C19 | C18 | H20 | 179.5° | 180.0° |
C19 | C14 | C15 | H24 | 179.3° | 179.7° |
C15 | C16 | C17 | H23 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 2.3° | 0.1° |
C15 | C16 | C17 | S | 179.3° | 179.9° |
C19 | C18 | C17 | C16 | 1.4° | 0.1° |
C19 | C18 | C17 | H20 | 180.0° | 180.0° |
C19 | C18 | C17 | S | 179.9° | 179.9° |
C16 | C17 | C18 | S | 178.5° | 180.0° |
C16 | C17 | S | N3 | 44.0° | 90.0° |
C16 | C17 | S | O1 | 161.8° | 23.6° |
C16 | C17 | S | O2 | 73.7° | 156.5° |
C16 | C17 | C18 | H20 | 178.6° | 180.0° |
C17 | C16 | C15 | H24 | 178.8° | 179.8° |
C18 | C17 | S | N3 | 137.6° | 90.0° |
C18 | C17 | S | O1 | 19.7° | 156.4° |
C18 | C17 | S | O2 | 104.8° | 23.5° |
C17 | C18 | C19 | H19 | 179.4° | 180.0° |
C18 | C17 | C16 | H23 | 177.7° | 180.0° |
C17 | S | N3 | O1 | 114.9° | 113.6° |
C17 | S | N3 | O2 | 116.0° | 113.5° |
C17 | S | O1 | O2 | 118.1° | 123.0° |
S | C17 | C18 | H20 | 0.1° | 0.0° |
C17 | S | N3 | H21 | 180.0° | 0.0° |
C17 | S | N3 | H22 | 60.0° | 179.9° |
S | C17 | C16 | H23 | 0.8° | 0.0° |
N3 | S | O1 | O2 | 124.8° | 122.9° |
S | N3 | H21 | H22 | 120.0° | 179.9° |
O1 | S | N3 | H21 | 65.1° | 113.6° |
O1 | S | N3 | H22 | 55.0° | 66.5° |
O2 | S | N3 | H21 | 63.9° | 113.5° |
O2 | S | N3 | H22 | 176.0° | 66.4° |
H1 | C1 | C2 | H3 | 57.0° | 167.6° |
H1 | C1 | C2 | H4 | 62.8° | 48.4° |
H2 | C1 | C2 | H3 | 176.8° | 46.8° |
H2 | C1 | C2 | H4 | 57.0° | 72.5° |
H5 | C4 | C5 | H6 | 0.6° | 0.0° |
H6 | C5 | C6 | H11 | 0.5° | 0.1° |
H7 | C9 | C10 | H8 | 171.1° | 99.6° |
H7 | C9 | C10 | H9 | 51.7° | 19.8° |
H10 | C7 | C6 | H11 | 0.4° | 0.0° |
H14 | N2 | C12 | H15 | 175.9° | 120.0° |
H14 | N2 | C12 | H16 | 56.3° | 120.1° |
H15 | C12 | C13 | H17 | 163.1° | 180.0° |
H15 | C12 | C13 | H18 | 76.8° | 60.0° |
H16 | C12 | C13 | H17 | 43.5° | 60.0° |
H16 | C12 | C13 | H18 | 163.6° | 180.0° |
H19 | C19 | C18 | H20 | 0.5° | 0.1° |
H23 | C16 | C15 | H24 | 1.2° | 0.1° |