4C6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C5 | sing | 1.51Å | 1.49Å | |
C5 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
C5 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
N1 | O1 | sing | 1.21Å | 1.42Å | Aromatic |
O | C | doub | 1.22Å | 1.21Å | |
O2 | S | doub | 1.42Å | 1.42Å | |
C2 | S | sing | 1.76Å | 1.71Å | |
C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
O1 | C3 | sing | 1.34Å | 1.33Å | Aromatic |
S | O3 | doub | 1.42Å | 1.42Å | |
S | N | sing | 1.66Å | 1.60Å | |
C | C21 | sing | 1.48Å | 1.50Å | |
C | C1 | sing | 1.47Å | 1.46Å | |
C3 | C4 | sing | 1.51Å | 1.46Å | |
O4 | C21 | doub | 1.22Å | 1.21Å | |
C21 | C7 | sing | 1.47Å | 1.45Å | |
C1 | N | sing | 1.37Å | 1.41Å | |
C1 | C7 | doub | 1.40Å | 1.41Å | |
C7 | N2 | sing | 1.37Å | 1.30Å | |
N2 | C20 | sing | 1.47Å | 1.46Å | |
N2 | C8 | sing | 1.47Å | 1.46Å | |
C20 | C19 | sing | 1.53Å | 1.53Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C19 | C10 | sing | 1.53Å | 1.53Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.51Å | |
C8 | H1 | sing | 1.09Å | 1.10Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C9 | H3 | sing | 1.09Å | 1.10Å | |
C9 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
N | H17 | sing | 0.97Å | 1.00Å | |
C6 | H18 | sing | 1.09Å | 1.10Å | |
C6 | H19 | sing | 1.09Å | 1.10Å | |
C6 | H20 | sing | 1.09Å | 1.10Å | |
C4 | H21 | sing | 1.09Å | 1.10Å | |
C4 | H22 | sing | 1.09Å | 1.10Å | |
C4 | H23 | sing | 1.09Å | 1.10Å | |
C18 | H24 | sing | 1.08Å | 1.08Å | |
C17 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C5 | N1 | 120.2° | 126.8° |
C6 | C5 | C2 | 128.5° | 126.8° |
C5 | C6 | H18 | 109.5° | 109.5° |
C5 | C6 | H19 | 109.4° | 109.5° |
C5 | C6 | H20 | 109.5° | 109.5° |
N1 | C5 | C2 | 111.2° | 106.4° |
C5 | N1 | O1 | 106.2° | 111.6° |
C5 | C2 | S | 135.5° | 128.0° |
C5 | C2 | C3 | 105.3° | 104.0° |
N1 | O1 | C3 | 109.2° | 111.5° |
O | C | C21 | 135.9° | 135.8° |
O | C | C1 | 135.8° | 135.8° |
O2 | S | C2 | 106.1° | 106.4° |
O2 | S | O3 | 119.2° | 123.1° |
O2 | S | N | 105.3° | 106.5° |
S | C2 | C3 | 118.3° | 128.0° |
C2 | S | O3 | 109.3° | 106.4° |
C2 | S | N | 104.4° | 107.2° |
C2 | C3 | O1 | 107.6° | 106.4° |
C2 | C3 | C4 | 133.9° | 126.8° |
O1 | C3 | C4 | 117.8° | 126.8° |
O3 | S | N | 111.4° | 106.4° |
S | N | C1 | 124.1° | 120.0° |
S | N | H17 | 105.7° | 120.0° |
C21 | C | C1 | 88.3° | 88.4° |
C | C21 | O4 | 135.9° | 135.7° |
C | C21 | C7 | 88.2° | 88.4° |
C | C1 | N | 134.3° | 134.2° |
C | C1 | C7 | 91.4° | 91.6° |
C3 | C4 | H21 | 109.5° | 109.5° |
C3 | C4 | H22 | 109.5° | 109.4° |
C3 | C4 | H23 | 109.5° | 109.4° |
O4 | C21 | C7 | 135.9° | 135.9° |
C21 | C7 | C1 | 92.2° | 91.6° |
C21 | C7 | N2 | 130.7° | 134.1° |
N | C1 | C7 | 134.3° | 134.2° |
C1 | N | H17 | 105.7° | 120.0° |
C1 | C7 | N2 | 137.1° | 134.2° |
C7 | N2 | C20 | 121.9° | 120.7° |
C7 | N2 | C8 | 124.1° | 120.6° |
C20 | N2 | C8 | 111.5° | 118.7° |
N2 | C20 | C19 | 111.6° | 108.8° |
N2 | C20 | H15 | 108.9° | 109.6° |
N2 | C20 | H16 | 108.9° | 109.7° |
N2 | C8 | C9 | 111.2° | 108.8° |
N2 | C8 | H1 | 109.0° | 109.6° |
N2 | C8 | H2 | 109.0° | 109.7° |
C20 | C19 | C10 | 111.4° | 109.3° |
C20 | C19 | H13 | 109.0° | 109.5° |
C20 | C19 | H14 | 109.0° | 109.5° |
C19 | C20 | H15 | 108.9° | 109.6° |
C19 | C20 | H16 | 108.9° | 109.6° |
C8 | C9 | C10 | 113.4° | 109.3° |
C9 | C8 | H1 | 109.0° | 109.6° |
C9 | C8 | H2 | 109.0° | 109.6° |
C8 | C9 | H3 | 108.5° | 109.5° |
C8 | C9 | H4 | 108.5° | 109.5° |
C19 | C10 | C9 | 108.8° | 109.5° |
C19 | C10 | C11 | 111.5° | 109.5° |
C19 | C10 | H5 | 108.3° | 109.5° |
C10 | C19 | H13 | 109.0° | 109.5° |
C10 | C19 | H14 | 109.0° | 109.5° |
C9 | C10 | C11 | 111.4° | 109.5° |
C10 | C9 | H3 | 108.5° | 109.5° |
C10 | C9 | H4 | 108.5° | 109.5° |
C9 | C10 | H5 | 108.5° | 109.5° |
C10 | C11 | C12 | 114.4° | 109.5° |
C11 | C10 | H5 | 108.2° | 109.4° |
C10 | C11 | H6 | 108.2° | 109.5° |
C10 | C11 | H7 | 108.2° | 109.5° |
C11 | C12 | C13 | 120.4° | 120.0° |
C11 | C12 | C18 | 120.6° | 120.0° |
C12 | C11 | H6 | 108.2° | 109.5° |
C12 | C11 | H7 | 108.2° | 109.5° |
C12 | C13 | C14 | 120.6° | 120.0° |
C13 | C12 | C18 | 119.0° | 120.0° |
C12 | C13 | H8 | 119.7° | 120.0° |
C13 | C14 | C15 | 121.2° | 120.0° |
C14 | C13 | H8 | 119.7° | 120.0° |
C13 | C14 | H9 | 119.4° | 120.0° |
C12 | C18 | C17 | 120.5° | 120.0° |
C12 | C18 | H24 | 119.7° | 120.0° |
C14 | C15 | C17 | 117.7° | 120.0° |
C14 | C15 | C16 | 120.9° | 120.0° |
C15 | C14 | H9 | 119.4° | 120.0° |
C18 | C17 | C15 | 121.0° | 120.0° |
C17 | C18 | H24 | 119.8° | 120.0° |
C18 | C17 | H25 | 119.5° | 120.0° |
C17 | C15 | C16 | 121.4° | 120.0° |
C15 | C17 | H25 | 119.5° | 120.0° |
C15 | C16 | H10 | 109.5° | 109.5° |
C15 | C16 | H11 | 109.4° | 109.5° |
C15 | C16 | H12 | 109.4° | 109.5° |
H1 | C8 | H2 | 109.5° | 109.6° |
H3 | C9 | H4 | 109.5° | 109.5° |
H6 | C11 | H7 | 109.5° | 109.4° |
H10 | C16 | H11 | 109.5° | 109.5° |
H10 | C16 | H12 | 109.5° | 109.4° |
H11 | C16 | H12 | 109.5° | 109.5° |
H13 | C19 | H14 | 109.4° | 109.5° |
H15 | C20 | H16 | 109.5° | 109.6° |
H18 | C6 | H19 | 109.5° | 109.5° |
H18 | C6 | H20 | 109.4° | 109.4° |
H19 | C6 | H20 | 109.5° | 109.5° |
H21 | C4 | H22 | 109.5° | 109.5° |
H21 | C4 | H23 | 109.4° | 109.5° |
H22 | C4 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C5 | N1 | C2 | 176.8° | 179.9° |
C6 | C5 | N1 | O1 | 179.6° | 179.9° |
C6 | C5 | C2 | S | 8.5° | 0.2° |
C6 | C5 | C2 | C3 | 176.9° | 179.9° |
C5 | C6 | H18 | H19 | 120.0° | 120.0° |
C5 | C6 | H18 | H20 | 120.0° | 120.0° |
C5 | C6 | H19 | H20 | 120.0° | 120.0° |
N1 | C5 | C2 | S | 175.0° | 179.9° |
N1 | C5 | C2 | C3 | 6.6° | 0.2° |
C5 | N1 | O1 | C3 | 2.3° | 0.0° |
N1 | C5 | C6 | H18 | 0.0° | 83.1° |
N1 | C5 | C6 | H19 | 120.0° | 156.9° |
N1 | C5 | C6 | H20 | 120.0° | 36.9° |
C2 | C5 | N1 | O1 | 2.8° | 0.2° |
C5 | C2 | S | O2 | 15.1° | 0.8° |
C5 | C2 | S | C3 | 167.3° | 179.6° |
C5 | C2 | C3 | O1 | 7.8° | 0.2° |
C5 | C2 | S | O3 | 114.6° | 132.0° |
C5 | C2 | S | N | 126.1° | 114.4° |
C5 | C2 | C3 | C4 | 177.2° | 179.8° |
C2 | C5 | C6 | H18 | 176.2° | 96.8° |
C2 | C5 | C6 | H19 | 56.2° | 23.2° |
C2 | C5 | C6 | H20 | 63.8° | 143.2° |
N1 | O1 | C3 | C2 | 6.4° | 0.2° |
N1 | O1 | C3 | C4 | 177.8° | 179.9° |
O | C | C21 | C1 | 180.0° | 180.0° |
O | C | C21 | O4 | 0.1° | 0.1° |
O | C | C21 | C7 | 180.0° | 179.7° |
O | C | C1 | N | 0.7° | 0.0° |
O | C | C1 | C7 | 180.0° | 179.7° |
O2 | S | C2 | O3 | 129.7° | 132.8° |
O2 | S | C2 | N | 111.0° | 113.6° |
O2 | S | C2 | C3 | 177.6° | 178.8° |
O2 | S | O3 | N | 123.0° | 123.0° |
O2 | S | N | C1 | 49.6° | 48.1° |
O2 | S | N | H17 | 171.6° | 131.8° |
S | C2 | C3 | O1 | 178.6° | 179.9° |
C2 | S | O3 | N | 114.8° | 114.1° |
S | C2 | C3 | C4 | 12.0° | 0.1° |
C2 | S | N | C1 | 61.9° | 65.4° |
C2 | S | N | H17 | 60.1° | 114.6° |
C2 | C3 | O1 | C4 | 171.4° | 179.9° |
C3 | C2 | S | O3 | 52.7° | 48.4° |
C3 | C2 | S | N | 66.6° | 65.2° |
C2 | C3 | C4 | H21 | 168.6° | 89.9° |
C2 | C3 | C4 | H22 | 71.4° | 150.0° |
C2 | C3 | C4 | H23 | 48.6° | 30.1° |
O1 | C3 | C4 | H21 | 0.0° | 90.0° |
O1 | C3 | C4 | H22 | 120.0° | 30.0° |
O1 | C3 | C4 | H23 | 120.0° | 149.9° |
O3 | S | N | C1 | 179.7° | 178.9° |
O3 | S | N | H17 | 57.8° | 1.1° |
S | N | C1 | C | 2.9° | 5.7° |
S | N | C1 | H17 | 122.0° | 180.0° |
S | N | C1 | C7 | 178.1° | 174.7° |
C | C21 | O4 | C7 | 179.8° | 179.7° |
C21 | C | C1 | N | 179.3° | 180.0° |
C21 | C | C1 | C7 | 0.1° | 0.2° |
C | C21 | C7 | N2 | 179.9° | 179.7° |
C1 | C | C21 | O4 | 179.9° | 180.0° |
C | C1 | N | C7 | 179.0° | 179.6° |
C | C1 | C7 | N2 | 179.9° | 179.7° |
C | C1 | N | H17 | 119.1° | 174.3° |
C3 | C4 | H21 | H22 | 120.0° | 120.0° |
C3 | C4 | H21 | H23 | 120.0° | 120.0° |
C3 | C4 | H22 | H23 | 120.0° | 119.9° |
O4 | C21 | C7 | C1 | 179.9° | 179.9° |
O4 | C21 | C7 | N2 | 0.0° | 0.1° |
C21 | C7 | C1 | N | 179.3° | 180.0° |
C21 | C7 | C1 | N2 | 179.9° | 179.9° |
C21 | C7 | N2 | C20 | 0.0° | 5.9° |
C21 | C7 | N2 | C8 | 160.0° | 174.2° |
N | C1 | C7 | N2 | 0.6° | 0.0° |
C1 | C7 | N2 | C20 | 179.9° | 174.2° |
C1 | C7 | N2 | C8 | 20.1° | 5.7° |
C7 | C1 | N | H17 | 59.9° | 5.3° |
C7 | N2 | C20 | C8 | 162.3° | 179.9° |
C7 | N2 | C20 | C19 | 140.1° | 126.3° |
C7 | N2 | C8 | C9 | 141.2° | 126.3° |
C7 | N2 | C8 | H1 | 21.0° | 113.9° |
C7 | N2 | C8 | H2 | 98.5° | 6.4° |
C7 | N2 | C20 | H15 | 99.5° | 6.5° |
C7 | N2 | C20 | H16 | 19.8° | 113.8° |
N2 | C20 | C19 | H15 | 120.3° | 119.8° |
N2 | C20 | C19 | H16 | 120.3° | 120.0° |
C20 | N2 | C8 | C9 | 57.0° | 53.5° |
N2 | C20 | C19 | C10 | 55.7° | 54.6° |
C20 | N2 | C8 | H1 | 177.2° | 66.2° |
C20 | N2 | C8 | H2 | 63.3° | 173.4° |
N2 | C20 | C19 | H13 | 176.0° | 65.3° |
N2 | C20 | C19 | H14 | 64.7° | 174.6° |
N2 | C20 | H15 | H16 | 119.0° | 120.4° |
C8 | N2 | C20 | C19 | 57.6° | 53.6° |
N2 | C8 | C9 | H1 | 120.3° | 119.7° |
N2 | C8 | C9 | H2 | 120.3° | 120.0° |
N2 | C8 | C9 | C10 | 55.8° | 54.6° |
N2 | C8 | H1 | H2 | 119.2° | 120.4° |
N2 | C8 | C9 | H3 | 64.8° | 65.4° |
N2 | C8 | C9 | H4 | 176.3° | 174.6° |
C8 | N2 | C20 | H15 | 62.7° | 173.4° |
C8 | N2 | C20 | H16 | 177.9° | 66.3° |
C20 | C19 | C10 | H13 | 120.3° | 119.9° |
C20 | C19 | C10 | H14 | 120.3° | 120.0° |
C20 | C19 | C10 | C9 | 52.0° | 61.4° |
C20 | C19 | C10 | C11 | 175.3° | 178.6° |
C20 | C19 | C10 | H5 | 65.8° | 58.7° |
C20 | C19 | H13 | H14 | 119.1° | 120.1° |
C19 | C20 | H15 | H16 | 119.0° | 120.3° |
C8 | C9 | C10 | C19 | 52.7° | 61.4° |
C8 | C9 | C10 | H3 | 120.6° | 120.0° |
C8 | C9 | C10 | H4 | 120.5° | 119.9° |
C8 | C9 | C10 | C11 | 176.0° | 178.6° |
C9 | C8 | H1 | H2 | 119.2° | 120.3° |
C8 | C9 | H3 | H4 | 118.2° | 120.1° |
C8 | C9 | C10 | H5 | 65.0° | 58.7° |
C19 | C10 | C9 | C11 | 123.4° | 120.0° |
C19 | C10 | C9 | H5 | 117.6° | 120.0° |
C19 | C10 | C11 | H5 | 119.0° | 120.0° |
C19 | C10 | C11 | C12 | 175.2° | 64.9° |
C19 | C10 | C9 | H3 | 67.9° | 58.6° |
C19 | C10 | C9 | H4 | 173.2° | 178.7° |
C19 | C10 | C11 | H6 | 54.5° | 55.0° |
C19 | C10 | C11 | H7 | 64.1° | 175.1° |
C10 | C19 | H13 | H14 | 119.1° | 120.1° |
C10 | C19 | C20 | H15 | 64.7° | 174.4° |
C10 | C19 | C20 | H16 | 176.0° | 65.3° |
C9 | C10 | C11 | H5 | 119.2° | 120.0° |
C9 | C10 | C11 | C12 | 63.0° | 175.0° |
C10 | C9 | C8 | H1 | 176.0° | 65.1° |
C10 | C9 | C8 | H2 | 64.5° | 174.6° |
C10 | C9 | H3 | H4 | 118.2° | 120.1° |
C9 | C10 | C11 | H6 | 176.3° | 65.0° |
C9 | C10 | C11 | H7 | 57.7° | 55.0° |
C9 | C10 | C19 | H13 | 172.3° | 58.6° |
C9 | C10 | C19 | H14 | 68.3° | 178.7° |
C10 | C11 | C12 | H6 | 120.7° | 120.0° |
C10 | C11 | C12 | H7 | 120.7° | 120.0° |
C10 | C11 | C12 | C13 | 80.1° | 89.8° |
C10 | C11 | C12 | C18 | 99.3° | 90.0° |
C11 | C10 | C9 | H3 | 55.4° | 61.4° |
C11 | C10 | C9 | H4 | 63.4° | 58.7° |
C10 | C11 | H6 | H7 | 117.8° | 120.0° |
C11 | C10 | C19 | H13 | 64.4° | 61.4° |
C11 | C10 | C19 | H14 | 55.0° | 58.7° |
C11 | C12 | C13 | C18 | 179.4° | 179.7° |
C11 | C12 | C13 | C14 | 178.4° | 180.0° |
C11 | C12 | C18 | C17 | 179.2° | 179.8° |
C12 | C11 | C10 | H5 | 56.2° | 55.0° |
C12 | C11 | H6 | H7 | 117.8° | 120.0° |
C11 | C12 | C13 | H8 | 1.5° | 0.0° |
C11 | C12 | C18 | H24 | 0.8° | 0.1° |
C12 | C13 | C14 | H8 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 1.0° | 0.0° |
C13 | C12 | C18 | C17 | 0.2° | 0.5° |
C13 | C12 | C11 | H6 | 159.2° | 150.2° |
C13 | C12 | C11 | H7 | 40.6° | 30.3° |
C12 | C13 | C14 | H9 | 179.0° | 180.0° |
C13 | C12 | C18 | H24 | 179.8° | 179.8° |
C14 | C13 | C12 | C18 | 1.0° | 0.2° |
C13 | C14 | C15 | H9 | 180.0° | 180.0° |
C13 | C14 | C15 | C17 | 0.1° | 0.0° |
C13 | C14 | C15 | C16 | 179.2° | 180.0° |
C12 | C18 | C17 | H24 | 180.0° | 179.7° |
C12 | C18 | C17 | C15 | 0.7° | 0.5° |
C18 | C12 | C11 | H6 | 21.4° | 30.0° |
C18 | C12 | C11 | H7 | 140.0° | 150.0° |
C18 | C12 | C13 | H8 | 179.0° | 179.7° |
C12 | C18 | C17 | H25 | 179.3° | 179.8° |
C14 | C15 | C17 | C18 | 0.7° | 0.3° |
C14 | C15 | C17 | C16 | 179.3° | 180.0° |
C15 | C14 | C13 | H8 | 179.0° | 180.0° |
C14 | C15 | C16 | H10 | 90.4° | 90.0° |
C14 | C15 | C16 | H11 | 149.6° | 150.0° |
C14 | C15 | C16 | H12 | 29.7° | 29.9° |
C14 | C15 | C17 | H25 | 179.3° | 180.0° |
C18 | C17 | C15 | H25 | 180.0° | 179.7° |
C18 | C17 | C15 | C16 | 180.0° | 179.8° |
C17 | C15 | C14 | H9 | 179.9° | 180.0° |
C17 | C15 | C16 | H10 | 90.3° | 90.0° |
C17 | C15 | C16 | H11 | 29.7° | 30.0° |
C17 | C15 | C16 | H12 | 149.6° | 150.0° |
C15 | C17 | C18 | H24 | 179.4° | 179.8° |
C16 | C15 | C14 | H9 | 0.8° | 0.0° |
C15 | C16 | H10 | H11 | 120.0° | 120.1° |
C15 | C16 | H10 | H12 | 120.0° | 120.0° |
C15 | C16 | H11 | H12 | 120.0° | 120.0° |
C16 | C15 | C17 | H25 | 0.0° | 0.0° |
H1 | C8 | C9 | H3 | 55.4° | 174.9° |
H1 | C8 | C9 | H4 | 63.4° | 54.8° |
H2 | C8 | C9 | H3 | 174.9° | 54.6° |
H2 | C8 | C9 | H4 | 56.1° | 65.5° |
H3 | C9 | C10 | H5 | 174.4° | 178.6° |
H4 | C9 | C10 | H5 | 55.6° | 61.3° |
H5 | C10 | C11 | H6 | 64.5° | 175.0° |
H5 | C10 | C11 | H7 | 176.9° | 65.0° |
H5 | C10 | C19 | H13 | 54.5° | 178.6° |
H5 | C10 | C19 | H14 | 173.9° | 61.3° |
H8 | C13 | C14 | H9 | 0.9° | 0.0° |
H10 | C16 | H11 | H12 | 120.0° | 119.9° |
H13 | C19 | C20 | H15 | 55.6° | 54.5° |
H13 | C19 | C20 | H16 | 63.7° | 174.7° |
H14 | C19 | C20 | H15 | 175.0° | 65.6° |
H14 | C19 | C20 | H16 | 55.6° | 54.6° |
H18 | C6 | H19 | H20 | 120.0° | 120.0° |
H21 | C4 | H22 | H23 | 120.0° | 120.1° |
H24 | C18 | C17 | H25 | 0.7° | 0.1° |