HIL
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 | 1.39Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.51Å | 1.52Å | |
C3 | C2 | sing | 1.51Å | 1.50Å | |
C9 | N | sing | 1.45Å | 1.47Å | |
C9 | C10 | sing | 1.51Å | 1.51Å | |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C1 | N | sing | 1.48Å | 1.47Å | |
N | C | sing | 1.34Å | 1.34Å | |
C10 | N1 | sing | 1.47Å | 1.47Å | |
C | O | doub | 1.21Å | 1.21Å | |
C | C20 | sing | 1.51Å | 1.50Å | |
N1 | C20 | sing | 1.47Å | 1.46Å | |
N1 | C11 | sing | 1.35Å | 1.34Å | |
O3 | C11 | doub | 1.22Å | 1.22Å | |
C11 | N2 | sing | 1.35Å | 1.35Å | |
N2 | C12 | sing | 1.46Å | 1.47Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | S | sing | 1.76Å | 1.75Å | |
N3 | S | sing | 1.66Å | 1.58Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
S | O2 | doub | 1.42Å | 1.47Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
N3 | H5 | sing | 0.97Å | 1.00Å | |
N3 | H6 | sing | 0.97Å | 1.00Å | |
C4 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.08Å | 1.08Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
N2 | H16 | sing | 0.97Å | 1.00Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C13 | H19 | sing | 1.09Å | 1.10Å | |
C13 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C18 | H22 | sing | 1.08Å | 1.08Å | |
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 | 120.1° | 119.7° |
C6 | C5 | H1 | 120.1° | 120.1° |
C5 | C6 | H2 | 120.0° | 120.2° |
C5 | C4 | C3 | 120.7° | 120.6° |
C4 | C5 | H1 | 120.0° | 120.0° |
C5 | C4 | H7 | 119.7° | 119.7° |
C6 | C7 | C8 | 120.6° | 120.5° |
C7 | C6 | H2 | 120.0° | 120.1° |
C6 | C7 | H11 | 119.7° | 119.8° |
C4 | C3 | C8 | 119.4° | 119.5° |
C4 | C3 | C2 | 121.2° | 117.8° |
C3 | C4 | H7 | 119.6° | 119.7° |
C7 | C8 | C3 | 119.2° | 119.9° |
C7 | C8 | C9 | 119.2° | 118.3° |
C8 | C7 | H11 | 119.7° | 119.8° |
C3 | C8 | C9 | 121.6° | 121.8° |
C8 | C3 | C2 | 119.0° | 122.7° |
C8 | C9 | N | 113.4° | 110.4° |
C8 | C9 | C10 | 113.4° | 111.2° |
C8 | C9 | H10 | 107.0° | 106.7° |
C3 | C2 | C1 | 108.0° | 111.1° |
C3 | C2 | H3 | 109.8° | 109.2° |
C3 | C2 | H4 | 109.8° | 109.1° |
N | C9 | C10 | 108.0° | 114.7° |
C9 | N | C1 | 119.8° | 116.7° |
C9 | N | C | 122.0° | 124.9° |
N | C9 | H10 | 107.6° | 106.9° |
C9 | C10 | N1 | 108.2° | 110.8° |
C9 | C10 | H8 | 109.8° | 109.2° |
C9 | C10 | H9 | 109.8° | 109.2° |
C10 | C9 | H10 | 107.1° | 106.4° |
C2 | C1 | N | 110.0° | 107.6° |
C1 | C2 | H3 | 109.8° | 109.1° |
C1 | C2 | H4 | 109.8° | 109.1° |
C2 | C1 | H12 | 109.3° | 109.9° |
C2 | C1 | H13 | 109.3° | 109.8° |
C1 | N | C | 118.2° | 118.4° |
N | C1 | H12 | 109.3° | 109.9° |
N | C1 | H13 | 109.3° | 109.8° |
N | C | O | 122.5° | 119.3° |
N | C | C20 | 118.3° | 121.4° |
C10 | N1 | C20 | 115.0° | 117.0° |
C10 | N1 | C11 | 117.6° | 121.5° |
N1 | C10 | H8 | 109.8° | 109.2° |
N1 | C10 | H9 | 109.8° | 109.2° |
O | C | C20 | 119.1° | 119.3° |
C | C20 | N1 | 117.5° | 107.2° |
C | C20 | H14 | 107.5° | 109.9° |
C | C20 | H15 | 107.4° | 110.0° |
C20 | N1 | C11 | 120.0° | 121.5° |
N1 | C20 | H14 | 107.4° | 109.9° |
N1 | C20 | H15 | 107.4° | 109.9° |
N1 | C11 | O3 | 117.0° | 120.0° |
N1 | C11 | N2 | 116.8° | 120.0° |
O3 | C11 | N2 | 126.1° | 120.0° |
C11 | N2 | C12 | 121.7° | 120.0° |
C11 | N2 | H16 | 119.1° | 120.0° |
N2 | C12 | C13 | 112.6° | 109.5° |
C12 | N2 | H16 | 119.2° | 120.0° |
N2 | C12 | H17 | 108.7° | 109.5° |
N2 | C12 | H18 | 108.7° | 109.5° |
C12 | C13 | C14 | 107.8° | 109.5° |
C13 | C12 | H17 | 108.7° | 109.4° |
C13 | C12 | H18 | 108.7° | 109.5° |
C12 | C13 | H19 | 109.9° | 109.5° |
C12 | C13 | H20 | 109.9° | 109.5° |
C13 | C14 | C15 | 121.0° | 120.0° |
C13 | C14 | C19 | 121.0° | 120.0° |
C14 | C13 | H19 | 109.9° | 109.4° |
C14 | C13 | H20 | 109.9° | 109.5° |
C15 | C14 | C19 | 118.0° | 120.0° |
C14 | C15 | C16 | 121.2° | 120.0° |
C14 | C15 | H24 | 119.4° | 120.0° |
C14 | C19 | C18 | 121.9° | 120.0° |
C14 | C19 | H21 | 119.0° | 120.0° |
C15 | C16 | C17 | 118.9° | 120.0° |
C15 | C16 | H23 | 120.5° | 120.0° |
C16 | C15 | H24 | 119.4° | 120.0° |
C19 | C18 | C17 | 119.7° | 120.0° |
C18 | C19 | H21 | 119.1° | 120.0° |
C19 | C18 | H22 | 120.1° | 120.0° |
C16 | C17 | C18 | 120.2° | 120.0° |
C16 | C17 | S | 121.2° | 120.0° |
C17 | C16 | H23 | 120.5° | 120.0° |
C18 | C17 | S | 118.6° | 120.0° |
C17 | C18 | H22 | 120.2° | 120.0° |
C17 | S | N3 | 109.4° | 107.2° |
C17 | S | O1 | 105.1° | 106.4° |
C17 | S | O2 | 106.6° | 106.4° |
N3 | S | O1 | 109.5° | 106.4° |
N3 | S | O2 | 109.4° | 106.4° |
S | N3 | H5 | 109.5° | 120.0° |
S | N3 | H6 | 109.5° | 120.0° |
O1 | S | O2 | 116.7° | 123.1° |
H3 | C2 | H4 | 109.5° | 109.2° |
H5 | N3 | H6 | 109.5° | 120.0° |
H8 | C10 | H9 | 109.5° | 109.2° |
H12 | C1 | H13 | 109.5° | 109.8° |
H14 | C20 | H15 | 109.4° | 109.9° |
H17 | C12 | H18 | 109.5° | 109.4° |
H19 | C13 | H20 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C5 | C4 | H1 | 180.0° | 179.9° |
C5 | C6 | C7 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | C3 | 0.8° | 0.0° |
C5 | C6 | C7 | C8 | 0.1° | 0.0° |
C6 | C5 | C4 | H7 | 179.2° | 179.9° |
C5 | C6 | C7 | H11 | 179.9° | 180.0° |
C4 | C5 | C6 | C7 | 0.7° | 0.2° |
C5 | C4 | C3 | H7 | 180.0° | 180.0° |
C5 | C4 | C3 | C8 | 3.2° | 0.4° |
C5 | C4 | C3 | C2 | 169.8° | 178.9° |
C4 | C5 | C6 | H2 | 179.3° | 179.8° |
C6 | C7 | C8 | H11 | 180.0° | 180.0° |
C6 | C7 | C8 | C3 | 2.5° | 0.4° |
C6 | C7 | C8 | C9 | 175.6° | 179.3° |
C7 | C6 | C5 | H1 | 179.2° | 179.7° |
C4 | C3 | C8 | C7 | 4.0° | 0.6° |
C4 | C3 | C8 | C2 | 173.2° | 179.3° |
C4 | C3 | C8 | C9 | 174.0° | 179.1° |
C4 | C3 | C2 | C1 | 143.0° | 160.9° |
C3 | C4 | C5 | H1 | 179.2° | 180.0° |
C4 | C3 | C2 | H3 | 23.3° | 40.5° |
C4 | C3 | C2 | H4 | 97.2° | 78.8° |
C7 | C8 | C3 | C9 | 178.0° | 179.7° |
C7 | C8 | C3 | C2 | 169.1° | 178.7° |
C7 | C8 | C9 | N | 175.4° | 167.5° |
C7 | C8 | C9 | C10 | 60.9° | 39.0° |
C8 | C7 | C6 | H2 | 179.8° | 180.0° |
C7 | C8 | C9 | H10 | 56.9° | 76.7° |
C3 | C8 | C9 | N | 2.6° | 12.8° |
C3 | C8 | C9 | C10 | 121.0° | 141.3° |
C8 | C3 | C2 | C1 | 44.0° | 19.7° |
C8 | C3 | C2 | H3 | 163.7° | 140.1° |
C8 | C3 | C2 | H4 | 75.8° | 100.6° |
C8 | C3 | C4 | H7 | 176.8° | 179.5° |
C3 | C8 | C9 | H10 | 121.1° | 103.0° |
C3 | C8 | C7 | H11 | 177.5° | 179.6° |
C9 | C8 | C3 | C2 | 12.8° | 1.6° |
C8 | C9 | N | C10 | 126.6° | 126.6° |
C8 | C9 | N | H10 | 118.1° | 115.8° |
C8 | C9 | C10 | H10 | 117.8° | 115.9° |
C8 | C9 | N | C1 | 16.4° | 45.8° |
C8 | C9 | N | C | 166.4° | 132.9° |
C8 | C9 | C10 | N1 | 170.8° | 103.3° |
C8 | C9 | C10 | H8 | 69.4° | 136.4° |
C8 | C9 | C10 | H9 | 51.0° | 17.0° |
C9 | C8 | C7 | H11 | 4.4° | 0.8° |
C3 | C2 | C1 | H3 | 119.8° | 120.4° |
C3 | C2 | C1 | H4 | 119.8° | 120.3° |
C3 | C2 | C1 | N | 59.8° | 47.2° |
C3 | C2 | H3 | H4 | 120.7° | 119.2° |
C2 | C3 | C4 | H7 | 10.2° | 1.1° |
C3 | C2 | C1 | H12 | 60.3° | 72.4° |
C3 | C2 | C1 | H13 | 179.8° | 166.7° |
N | C9 | C10 | H10 | 115.6° | 117.9° |
C9 | N | C1 | C2 | 48.9° | 64.6° |
C9 | N | C1 | C | 177.3° | 178.7° |
N | C9 | C10 | N1 | 62.6° | 22.9° |
C9 | N | C | O | 173.8° | 173.0° |
C9 | N | C | C20 | 3.4° | 7.0° |
N | C9 | C10 | H8 | 57.2° | 97.5° |
N | C9 | C10 | H9 | 177.6° | 143.2° |
C9 | N | C1 | H12 | 71.2° | 55.0° |
C9 | N | C1 | H13 | 169.0° | 175.8° |
C10 | C9 | N | C1 | 143.0° | 172.4° |
C10 | C9 | N | C | 39.8° | 6.3° |
C9 | C10 | N1 | H8 | 119.8° | 120.3° |
C9 | C10 | N1 | H9 | 119.8° | 120.3° |
C9 | C10 | N1 | C20 | 52.1° | 55.3° |
C9 | C10 | N1 | C11 | 158.1° | 124.7° |
C9 | C10 | H8 | H9 | 120.6° | 119.3° |
C2 | C1 | N | H12 | 120.1° | 119.6° |
C2 | C1 | N | H13 | 120.1° | 119.5° |
C2 | C1 | N | C | 133.8° | 114.1° |
C1 | C2 | H3 | H4 | 120.7° | 119.1° |
C2 | C1 | H12 | H13 | 119.8° | 120.9° |
C1 | N | C | O | 3.5° | 8.4° |
C1 | N | C | C20 | 179.4° | 171.6° |
N | C1 | C2 | H3 | 179.5° | 167.6° |
N | C1 | C2 | H4 | 60.0° | 73.1° |
C1 | N | C9 | H10 | 101.7° | 70.0° |
N | C1 | H12 | H13 | 119.8° | 120.9° |
N | C | O | C20 | 177.1° | 180.0° |
N | C | C20 | N1 | 10.1° | 21.2° |
C | N | C9 | H10 | 75.5° | 111.4° |
C | N | C1 | H12 | 106.1° | 126.3° |
C | N | C1 | H13 | 13.7° | 5.4° |
N | C | C20 | H14 | 111.1° | 140.6° |
N | C | C20 | H15 | 131.3° | 98.3° |
C10 | N1 | C20 | C | 16.0° | 53.2° |
C10 | N1 | C20 | C11 | 149.0° | 180.0° |
C10 | N1 | C11 | O3 | 22.9° | 5.2° |
C10 | N1 | C11 | N2 | 160.3° | 174.9° |
N1 | C10 | H8 | H9 | 120.6° | 119.3° |
N1 | C10 | C9 | H10 | 53.0° | 140.8° |
C10 | N1 | C20 | H14 | 137.1° | 172.6° |
C10 | N1 | C20 | H15 | 105.2° | 66.3° |
O | C | C20 | N1 | 172.7° | 158.8° |
O | C | C20 | H14 | 66.2° | 39.4° |
O | C | C20 | H15 | 51.5° | 81.7° |
C | C20 | N1 | H14 | 121.2° | 119.4° |
C | C20 | N1 | H15 | 121.2° | 119.5° |
C | C20 | N1 | C11 | 165.0° | 126.8° |
C | C20 | H14 | H15 | 116.4° | 121.1° |
C20 | N1 | C11 | O3 | 171.2° | 174.8° |
C20 | N1 | C11 | N2 | 12.1° | 5.1° |
C20 | N1 | C10 | H8 | 67.8° | 65.1° |
C20 | N1 | C10 | H9 | 171.8° | 175.6° |
N1 | C20 | H14 | H15 | 116.3° | 121.1° |
N1 | C11 | O3 | N2 | 176.4° | 179.9° |
N1 | C11 | N2 | C12 | 177.0° | 175.0° |
C11 | N1 | C10 | H8 | 82.1° | 114.9° |
C11 | N1 | C10 | H9 | 38.3° | 4.4° |
C11 | N1 | C20 | H14 | 73.8° | 7.3° |
C11 | N1 | C20 | H15 | 43.8° | 113.7° |
N1 | C11 | N2 | H16 | 3.0° | 5.0° |
O3 | C11 | N2 | C12 | 6.6° | 5.0° |
O3 | C11 | N2 | H16 | 173.4° | 175.0° |
C11 | N2 | C12 | H16 | 180.0° | 180.0° |
C11 | N2 | C12 | C13 | 114.1° | 180.0° |
C11 | N2 | C12 | H17 | 6.3° | 60.0° |
C11 | N2 | C12 | H18 | 125.4° | 59.9° |
N2 | C12 | C13 | H17 | 120.5° | 120.0° |
N2 | C12 | C13 | H18 | 120.5° | 120.1° |
N2 | C12 | C13 | C14 | 162.8° | 180.0° |
N2 | C12 | H17 | H18 | 118.6° | 120.0° |
N2 | C12 | C13 | H19 | 77.5° | 60.1° |
N2 | C12 | C13 | H20 | 43.0° | 60.0° |
C12 | C13 | C14 | H19 | 119.8° | 120.0° |
C12 | C13 | C14 | H20 | 119.8° | 120.1° |
C12 | C13 | C14 | C15 | 87.8° | 90.0° |
C12 | C13 | C14 | C19 | 93.2° | 89.8° |
C13 | C12 | N2 | H16 | 65.8° | 0.0° |
C13 | C12 | H17 | H18 | 118.6° | 120.0° |
C12 | C13 | H19 | H20 | 120.8° | 120.1° |
C13 | C14 | C15 | C19 | 179.0° | 179.8° |
C13 | C14 | C15 | C16 | 179.3° | 179.8° |
C13 | C14 | C19 | C18 | 178.0° | 180.0° |
C14 | C13 | C12 | H17 | 42.3° | 60.0° |
C14 | C13 | C12 | H18 | 76.7° | 59.9° |
C14 | C13 | H19 | H20 | 120.7° | 120.0° |
C13 | C14 | C19 | H21 | 2.1° | 0.1° |
C13 | C14 | C15 | H24 | 0.7° | 0.0° |
C14 | C15 | C16 | H24 | 180.0° | 179.7° |
C15 | C14 | C19 | C18 | 3.1° | 0.2° |
C14 | C15 | C16 | C17 | 2.6° | 0.5° |
C15 | C14 | C13 | H19 | 31.9° | 30.0° |
C15 | C14 | C13 | H20 | 152.4° | 149.9° |
C15 | C14 | C19 | H21 | 176.9° | 179.7° |
C14 | C15 | C16 | H23 | 177.4° | 179.8° |
C19 | C14 | C15 | C16 | 0.4° | 0.5° |
C14 | C19 | C18 | H21 | 180.0° | 179.9° |
C14 | C19 | C18 | C17 | 2.8° | 0.0° |
C19 | C14 | C13 | H19 | 147.0° | 150.2° |
C19 | C14 | C13 | H20 | 26.5° | 30.3° |
C14 | C19 | C18 | H22 | 177.2° | 180.0° |
C19 | C14 | C15 | H24 | 179.6° | 179.8° |
C15 | C16 | C17 | H23 | 180.0° | 179.8° |
C15 | C16 | C17 | C18 | 2.9° | 0.2° |
C15 | C16 | C17 | S | 179.1° | 179.8° |
C19 | C18 | C17 | C16 | 0.3° | 0.0° |
C19 | C18 | C17 | H22 | 180.0° | 180.0° |
C19 | C18 | C17 | S | 178.3° | 179.9° |
C16 | C17 | C18 | S | 178.0° | 179.9° |
C16 | C17 | S | N3 | 44.6° | 90.0° |
C16 | C17 | S | O1 | 162.1° | 23.5° |
C16 | C17 | S | O2 | 73.5° | 156.4° |
C16 | C17 | C18 | H22 | 179.7° | 180.0° |
C17 | C16 | C15 | H24 | 177.4° | 179.8° |
C18 | C17 | S | N3 | 137.4° | 90.1° |
C18 | C17 | S | O1 | 19.9° | 156.4° |
C18 | C17 | S | O2 | 104.5° | 23.5° |
C17 | C18 | C19 | H21 | 177.2° | 179.9° |
C18 | C17 | C16 | H23 | 177.1° | 180.0° |
C17 | S | N3 | O1 | 114.7° | 113.5° |
C17 | S | N3 | O2 | 116.4° | 113.6° |
C17 | S | O1 | O2 | 117.8° | 123.0° |
C17 | S | N3 | H5 | 180.0° | 150.0° |
C17 | S | N3 | H6 | 60.0° | 30.1° |
S | C17 | C18 | H22 | 1.7° | 0.0° |
S | C17 | C16 | H23 | 0.9° | 0.0° |
N3 | S | O1 | O2 | 124.9° | 123.0° |
S | N3 | H5 | H6 | 120.0° | 179.9° |
O1 | S | N3 | H5 | 65.4° | 36.5° |
O1 | S | N3 | H6 | 54.6° | 143.6° |
O2 | S | N3 | H5 | 63.6° | 96.4° |
O2 | S | N3 | H6 | 176.4° | 83.5° |
H1 | C5 | C6 | H2 | 0.8° | 0.2° |
H1 | C5 | C4 | H7 | 0.8° | 0.0° |
H2 | C6 | C7 | H11 | 0.1° | 0.1° |
H3 | C2 | C1 | H12 | 59.5° | 48.0° |
H3 | C2 | C1 | H13 | 60.4° | 72.8° |
H4 | C2 | C1 | H12 | 179.9° | 167.3° |
H4 | C2 | C1 | H13 | 60.1° | 46.4° |
H8 | C10 | C9 | H10 | 172.8° | 20.5° |
H9 | C10 | C9 | H10 | 66.8° | 98.9° |
H16 | N2 | C12 | H17 | 173.7° | 120.0° |
H16 | N2 | C12 | H18 | 54.6° | 120.1° |
H17 | C12 | C13 | H19 | 162.1° | 180.0° |
H17 | C12 | C13 | H20 | 77.4° | 60.0° |
H18 | C12 | C13 | H19 | 43.0° | 60.0° |
H18 | C12 | C13 | H20 | 163.5° | 180.0° |
H21 | C19 | C18 | H22 | 2.8° | 0.1° |
H23 | C16 | C15 | H24 | 2.6° | 0.0° |