R6T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C14 | doub | 1.22Å | 1.26Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
C9 | C8 | sing | 1.41Å | 1.46Å | Aromatic |
C9 | C1 | sing | 1.48Å | 1.47Å | |
C14 | C6 | sing | 1.48Å | 1.50Å | |
C14 | N | sing | 1.35Å | 1.31Å | |
C8 | C7 | sing | 1.48Å | 1.46Å | |
O2 | C7 | doub | 1.21Å | 1.40Å | |
C1 | C6 | doub | 1.40Å | 1.47Å | Aromatic |
C1 | C2 | sing | 1.40Å | 1.47Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
C7 | C2 | sing | 1.48Å | 1.46Å | |
C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
N | H1 | sing | 0.97Å | 1.00Å | |
N | H2 | sing | 0.97Å | 1.00Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C3 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C14 | C6 | 117.6° | 120.0° |
O1 | C14 | N | 121.6° | 120.0° |
C12 | C11 | C10 | 122.5° | 120.4° |
C11 | C12 | C13 | 121.3° | 120.2° |
C11 | C12 | H9 | 119.3° | 119.8° |
C12 | C11 | H10 | 118.8° | 119.8° |
C11 | C10 | C9 | 116.4° | 120.0° |
C10 | C11 | H10 | 118.8° | 119.8° |
C11 | C10 | H11 | 121.8° | 120.0° |
C12 | C13 | C8 | 119.0° | 119.9° |
C12 | C13 | H8 | 120.5° | 120.0° |
C13 | C12 | H9 | 119.3° | 119.9° |
C10 | C9 | C8 | 121.1° | 119.4° |
C10 | C9 | C1 | 133.7° | 131.9° |
C9 | C10 | H11 | 121.8° | 119.9° |
C13 | C8 | C9 | 119.7° | 119.9° |
C13 | C8 | C7 | 127.4° | 132.3° |
C8 | C13 | H8 | 120.5° | 120.1° |
C8 | C9 | C1 | 105.2° | 108.7° |
C9 | C8 | C7 | 112.6° | 107.8° |
C9 | C1 | C6 | 132.4° | 131.9° |
C9 | C1 | C2 | 107.4° | 108.7° |
C6 | C14 | N | 120.8° | 120.0° |
C14 | C6 | C1 | 118.7° | 120.1° |
C14 | C6 | C5 | 125.0° | 120.1° |
C14 | N | H1 | 120.0° | 120.0° |
C14 | N | H2 | 120.0° | 120.0° |
C8 | C7 | O2 | 119.9° | 126.5° |
C8 | C7 | C2 | 103.6° | 107.0° |
O2 | C7 | C2 | 117.4° | 126.5° |
C6 | C1 | C2 | 120.2° | 119.4° |
C1 | C6 | C5 | 116.2° | 119.7° |
C1 | C2 | C7 | 110.8° | 107.9° |
C1 | C2 | C3 | 120.6° | 119.9° |
C6 | C5 | C4 | 121.8° | 120.3° |
C6 | C5 | H3 | 119.1° | 119.8° |
C7 | C2 | C3 | 128.3° | 132.2° |
C2 | C3 | C4 | 117.2° | 120.3° |
C2 | C3 | H5 | 121.4° | 119.9° |
C5 | C4 | C3 | 123.9° | 120.4° |
C4 | C5 | H3 | 119.1° | 119.8° |
C5 | C4 | H4 | 118.0° | 119.8° |
C3 | C4 | H4 | 118.1° | 119.8° |
C4 | C3 | H5 | 121.4° | 119.9° |
H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C14 | C6 | N | 179.3° | 179.6° |
O1 | C14 | C6 | C1 | 77.5° | 46.6° |
O1 | C14 | C6 | C5 | 98.3° | 133.6° |
O1 | C14 | N | H1 | 0.0° | 0.1° |
O1 | C14 | N | H2 | 180.0° | 180.0° |
C12 | C11 | C10 | H10 | 180.0° | 179.9° |
C11 | C12 | C13 | H9 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 0.1° | 0.1° |
C11 | C12 | C13 | C8 | 0.8° | 0.0° |
C11 | C12 | C13 | H8 | 179.2° | 179.9° |
C12 | C11 | C10 | H11 | 179.9° | 180.0° |
C10 | C11 | C12 | C13 | 0.3° | 0.0° |
C11 | C10 | C9 | H11 | 180.0° | 179.9° |
C11 | C10 | C9 | C8 | 1.2° | 0.1° |
C11 | C10 | C9 | C1 | 179.3° | 179.7° |
C10 | C11 | C12 | H9 | 179.7° | 180.0° |
C12 | C13 | C8 | H8 | 180.0° | 179.9° |
C12 | C13 | C8 | C9 | 2.0° | 0.1° |
C12 | C13 | C8 | C7 | 175.5° | 180.0° |
C13 | C12 | C11 | H10 | 179.7° | 179.9° |
C10 | C9 | C8 | C13 | 2.3° | 0.1° |
C10 | C9 | C8 | C1 | 178.6° | 179.8° |
C10 | C9 | C8 | C7 | 176.7° | 179.9° |
C10 | C9 | C1 | C6 | 0.1° | 0.7° |
C10 | C9 | C1 | C2 | 179.5° | 179.8° |
C9 | C10 | C11 | H10 | 179.9° | 180.0° |
C13 | C8 | C9 | C7 | 174.4° | 180.0° |
C13 | C8 | C9 | C1 | 179.1° | 179.8° |
C13 | C8 | C7 | O2 | 46.7° | 0.0° |
C13 | C8 | C7 | C2 | 179.9° | 180.0° |
C8 | C13 | C12 | H9 | 179.2° | 180.0° |
C9 | C8 | C7 | O2 | 139.5° | 179.9° |
C8 | C9 | C1 | C6 | 178.5° | 179.5° |
C8 | C9 | C1 | C2 | 1.1° | 0.4° |
C9 | C8 | C7 | C2 | 6.2° | 0.0° |
C9 | C8 | C13 | H8 | 178.0° | 180.0° |
C8 | C9 | C10 | H11 | 178.8° | 180.0° |
C9 | C1 | C6 | C14 | 3.6° | 0.6° |
C1 | C9 | C8 | C7 | 4.7° | 0.2° |
C9 | C1 | C6 | C2 | 179.6° | 179.1° |
C9 | C1 | C6 | C5 | 179.7° | 179.6° |
C9 | C1 | C2 | C7 | 2.7° | 0.4° |
C9 | C1 | C2 | C3 | 177.7° | 179.8° |
C1 | C9 | C10 | H11 | 0.7° | 0.2° |
C14 | C6 | C1 | C5 | 176.2° | 179.8° |
C14 | C6 | C1 | C2 | 176.0° | 179.7° |
C14 | C6 | C5 | C4 | 176.9° | 179.9° |
C6 | C14 | N | H1 | 179.3° | 179.7° |
C6 | C14 | N | H2 | 0.7° | 0.4° |
C14 | C6 | C5 | H3 | 3.0° | 0.0° |
N | C14 | C6 | C1 | 103.2° | 133.0° |
N | C14 | C6 | C5 | 81.0° | 46.8° |
C14 | N | H1 | H2 | 180.0° | 179.9° |
C8 | C7 | O2 | C2 | 127.2° | 179.9° |
C8 | C7 | C2 | C1 | 5.4° | 0.2° |
C8 | C7 | C2 | C3 | 179.9° | 180.0° |
C7 | C8 | C13 | H8 | 4.5° | 0.1° |
O2 | C7 | C2 | C1 | 140.1° | 179.7° |
O2 | C7 | C2 | C3 | 45.4° | 0.1° |
C6 | C1 | C2 | C7 | 177.6° | 179.6° |
C6 | C1 | C2 | C3 | 2.6° | 0.6° |
C1 | C6 | C5 | C4 | 1.0° | 0.3° |
C1 | C6 | C5 | H3 | 178.9° | 179.8° |
C2 | C1 | C6 | C5 | 0.2° | 0.5° |
C1 | C2 | C7 | C3 | 174.5° | 179.8° |
C1 | C2 | C3 | C4 | 3.7° | 0.3° |
C1 | C2 | C3 | H5 | 176.3° | 179.7° |
C6 | C5 | C4 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | C3 | 0.1° | 0.0° |
C6 | C5 | C4 | H4 | 179.9° | 180.0° |
C7 | C2 | C3 | C4 | 177.7° | 180.0° |
C7 | C2 | C3 | H5 | 2.3° | 0.0° |
C2 | C3 | C4 | C5 | 2.5° | 0.0° |
C2 | C3 | C4 | H5 | 180.0° | 180.0° |
C2 | C3 | C4 | H4 | 177.5° | 180.0° |
C5 | C4 | C3 | H4 | 180.0° | 180.0° |
C5 | C4 | C3 | H5 | 177.5° | 180.0° |
C3 | C4 | C5 | H3 | 179.9° | 180.0° |
H3 | C5 | C4 | H4 | 0.1° | 0.0° |
H4 | C4 | C3 | H5 | 2.5° | 0.0° |
H8 | C13 | C12 | H9 | 0.8° | 0.1° |
H9 | C12 | C11 | H10 | 0.3° | 0.1° |
H10 | C11 | C10 | H11 | 0.1° | 0.1° |