LE7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.51Å | 1.50Å | |
N2 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
N2 | N1 | sing | 1.28Å | 1.36Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
N1 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.47Å | 1.47Å | |
C7 | O1 | doub | 1.22Å | 1.23Å | |
C7 | N3 | sing | 1.35Å | 1.34Å | |
N3 | C8 | sing | 1.46Å | 1.46Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
C12 | F1 | sing | 1.35Å | 1.36Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H15 | sing | 1.09Å | 1.10Å | |
C3 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 112.7° | 109.5° |
C2 | C1 | H8 | 109.5° | 109.5° |
C2 | C1 | H9 | 109.5° | 109.5° |
C2 | C1 | H10 | 109.5° | 109.4° |
C1 | C2 | H13 | 108.6° | 109.4° |
C1 | C2 | H14 | 108.7° | 109.5° |
C2 | C3 | C4 | 114.3° | 109.4° |
C3 | C2 | H13 | 108.7° | 109.5° |
C3 | C2 | H14 | 108.6° | 109.5° |
C2 | C3 | H15 | 108.2° | 109.4° |
C2 | C3 | H16 | 108.3° | 109.4° |
C3 | C4 | N2 | 122.1° | 126.1° |
C3 | C4 | C5 | 128.2° | 126.1° |
C4 | C3 | H15 | 108.3° | 109.5° |
C4 | C3 | H16 | 108.2° | 109.5° |
C4 | N2 | N1 | 106.3° | 110.9° |
N2 | C4 | C5 | 109.7° | 107.8° |
N2 | N1 | C6 | 111.6° | 109.6° |
N2 | N1 | H1 | 124.2° | 125.2° |
C4 | C5 | C6 | 106.5° | 105.4° |
C4 | C5 | H3 | 126.8° | 127.3° |
N1 | C6 | C5 | 105.9° | 106.3° |
N1 | C6 | C7 | 123.2° | 126.8° |
C6 | N1 | H1 | 124.2° | 125.2° |
C5 | C6 | C7 | 130.8° | 126.9° |
C6 | C5 | H3 | 126.8° | 127.4° |
C6 | C7 | O1 | 119.7° | 120.0° |
C6 | C7 | N3 | 118.5° | 120.0° |
O1 | C7 | N3 | 121.8° | 120.0° |
C7 | N3 | C8 | 121.7° | 120.0° |
C7 | N3 | H2 | 119.2° | 120.0° |
N3 | C8 | C9 | 113.0° | 109.5° |
C8 | N3 | H2 | 119.2° | 120.0° |
N3 | C8 | H4 | 108.6° | 109.5° |
N3 | C8 | H5 | 108.6° | 109.5° |
C8 | C9 | C10 | 121.3° | 119.9° |
C8 | C9 | C14 | 120.4° | 120.0° |
C9 | C8 | H4 | 108.6° | 109.5° |
C9 | C8 | H5 | 108.6° | 109.4° |
C10 | C9 | C14 | 118.3° | 120.1° |
C9 | C10 | C11 | 121.1° | 120.0° |
C9 | C10 | H6 | 119.5° | 120.0° |
C9 | C14 | C13 | 121.5° | 120.0° |
C9 | C14 | H12 | 119.3° | 120.0° |
C10 | C11 | C12 | 118.2° | 120.0° |
C11 | C10 | H6 | 119.4° | 120.0° |
C10 | C11 | H11 | 120.9° | 120.0° |
C14 | C13 | C12 | 118.1° | 120.0° |
C14 | C13 | H7 | 121.0° | 120.0° |
C13 | C14 | H12 | 119.2° | 120.0° |
C11 | C12 | C13 | 122.9° | 120.0° |
C11 | C12 | F1 | 118.8° | 120.0° |
C12 | C11 | H11 | 120.9° | 120.0° |
C13 | C12 | F1 | 118.4° | 120.0° |
C12 | C13 | H7 | 121.0° | 120.0° |
H4 | C8 | H5 | 109.5° | 109.5° |
H8 | C1 | H9 | 109.5° | 109.5° |
H8 | C1 | H10 | 109.4° | 109.4° |
H9 | C1 | H10 | 109.5° | 109.5° |
H13 | C2 | H14 | 109.5° | 109.5° |
H15 | C3 | H16 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H13 | 120.5° | 119.9° |
C1 | C2 | C3 | H14 | 120.5° | 120.1° |
C1 | C2 | C3 | C4 | 124.3° | 179.9° |
C2 | C1 | H8 | H9 | 120.0° | 120.1° |
C2 | C1 | H8 | H10 | 120.0° | 119.9° |
C2 | C1 | H9 | H10 | 120.0° | 120.0° |
C1 | C2 | H13 | H14 | 118.5° | 120.0° |
C1 | C2 | C3 | H15 | 3.6° | 60.0° |
C1 | C2 | C3 | H16 | 115.0° | 60.1° |
C2 | C3 | C4 | H15 | 120.7° | 120.0° |
C2 | C3 | C4 | H16 | 120.7° | 120.0° |
C2 | C3 | C4 | N2 | 37.7° | 55.5° |
C2 | C3 | C4 | C5 | 143.5° | 125.0° |
C3 | C2 | C1 | H8 | 180.0° | 180.0° |
C3 | C2 | C1 | H9 | 60.0° | 60.0° |
C3 | C2 | C1 | H10 | 60.0° | 60.1° |
C3 | C2 | H13 | H14 | 118.5° | 120.0° |
C2 | C3 | H15 | H16 | 117.8° | 120.0° |
C3 | C4 | N2 | C5 | 179.0° | 179.6° |
C3 | C4 | N2 | N1 | 179.2° | 179.9° |
C3 | C4 | C5 | C6 | 179.1° | 180.0° |
C3 | C4 | C5 | H3 | 0.9° | 0.0° |
C4 | C3 | C2 | H13 | 115.2° | 60.0° |
C4 | C3 | C2 | H14 | 3.8° | 60.0° |
C4 | C3 | H15 | H16 | 117.8° | 120.1° |
C4 | N2 | N1 | C6 | 0.2° | 0.0° |
N2 | C4 | C5 | C6 | 0.2° | 0.4° |
C4 | N2 | N1 | H1 | 179.8° | 179.8° |
N2 | C4 | C5 | H3 | 179.8° | 179.6° |
N2 | C4 | C3 | H15 | 158.5° | 64.5° |
N2 | C4 | C3 | H16 | 83.0° | 175.4° |
N1 | N2 | C4 | C5 | 0.2° | 0.2° |
N2 | N1 | C6 | H1 | 180.0° | 179.7° |
N2 | N1 | C6 | C5 | 0.1° | 0.3° |
N2 | N1 | C6 | C7 | 179.3° | 179.8° |
C4 | C5 | C6 | N1 | 0.1° | 0.4° |
C4 | C5 | C6 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 179.1° | 179.7° |
C5 | C4 | C3 | H15 | 22.7° | 115.1° |
C5 | C4 | C3 | H16 | 95.8° | 5.0° |
N1 | C6 | C5 | C7 | 179.1° | 179.9° |
N1 | C6 | C7 | O1 | 168.0° | 180.0° |
N1 | C6 | C7 | N3 | 10.6° | 0.1° |
N1 | C6 | C5 | H3 | 179.9° | 179.6° |
C5 | C6 | C7 | O1 | 11.0° | 0.0° |
C5 | C6 | C7 | N3 | 170.4° | 180.0° |
C5 | C6 | N1 | H1 | 179.9° | 180.0° |
C6 | C7 | O1 | N3 | 178.6° | 179.9° |
C6 | C7 | N3 | C8 | 168.1° | 180.0° |
C7 | C6 | N1 | H1 | 0.7° | 0.1° |
C6 | C7 | N3 | H2 | 11.9° | 0.0° |
C7 | C6 | C5 | H3 | 0.9° | 0.4° |
O1 | C7 | N3 | C8 | 10.6° | 0.0° |
O1 | C7 | N3 | H2 | 169.4° | 180.0° |
C7 | N3 | C8 | H2 | 180.0° | 180.0° |
C7 | N3 | C8 | C9 | 73.9° | 180.0° |
C7 | N3 | C8 | H4 | 165.6° | 60.0° |
C7 | N3 | C8 | H5 | 46.7° | 60.0° |
N3 | C8 | C9 | H4 | 120.5° | 120.0° |
N3 | C8 | C9 | H5 | 120.5° | 120.0° |
N3 | C8 | C9 | C10 | 128.5° | 90.0° |
N3 | C8 | C9 | C14 | 51.6° | 90.0° |
N3 | C8 | H4 | H5 | 118.4° | 120.0° |
C8 | C9 | C10 | C14 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 179.9° | 180.0° |
C8 | C9 | C14 | C13 | 180.0° | 179.4° |
C9 | C8 | N3 | H2 | 106.1° | 0.0° |
C9 | C8 | H4 | H5 | 118.4° | 120.0° |
C8 | C9 | C10 | H6 | 0.1° | 0.3° |
C8 | C9 | C14 | H12 | 0.0° | 0.3° |
C9 | C10 | C11 | H6 | 180.0° | 179.7° |
C10 | C9 | C14 | C13 | 0.0° | 0.6° |
C9 | C10 | C11 | C12 | 0.1° | 0.2° |
C10 | C9 | C8 | H4 | 111.0° | 30.0° |
C10 | C9 | C8 | H5 | 7.9° | 150.0° |
C9 | C10 | C11 | H11 | 179.9° | 179.7° |
C10 | C9 | C14 | H12 | 179.9° | 179.7° |
C14 | C9 | C10 | C11 | 0.2° | 0.0° |
C9 | C14 | C13 | H12 | 180.0° | 179.1° |
C9 | C14 | C13 | C12 | 0.2° | 0.9° |
C14 | C9 | C8 | H4 | 68.9° | 149.9° |
C14 | C9 | C8 | H5 | 172.1° | 30.0° |
C14 | C9 | C10 | H6 | 179.9° | 179.7° |
C9 | C14 | C13 | H7 | 179.8° | 179.7° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.1° |
C10 | C11 | C12 | F1 | 179.7° | 179.9° |
C14 | C13 | C12 | C11 | 0.3° | 0.6° |
C14 | C13 | C12 | H7 | 180.0° | 179.4° |
C14 | C13 | C12 | F1 | 179.8° | 179.4° |
C11 | C12 | C13 | F1 | 179.5° | 180.0° |
C12 | C11 | C10 | H6 | 180.0° | 179.9° |
C11 | C12 | C13 | H7 | 179.7° | 180.0° |
C13 | C12 | C11 | H11 | 179.8° | 180.0° |
C12 | C13 | C14 | H12 | 179.8° | 180.0° |
F1 | C12 | C13 | H7 | 0.2° | 0.0° |
F1 | C12 | C11 | H11 | 0.3° | 0.0° |
H2 | N3 | C8 | H4 | 14.4° | 120.0° |
H2 | N3 | C8 | H5 | 133.3° | 120.0° |
H6 | C10 | C11 | H11 | 0.1° | 0.0° |
H7 | C13 | C14 | H12 | 0.2° | 0.6° |
H8 | C1 | H9 | H10 | 120.0° | 120.0° |
H8 | C1 | C2 | H13 | 59.5° | 60.1° |
H8 | C1 | C2 | H14 | 59.5° | 59.9° |
H9 | C1 | C2 | H13 | 60.5° | 60.0° |
H9 | C1 | C2 | H14 | 179.5° | 180.0° |
H10 | C1 | C2 | H13 | 179.5° | 180.0° |
H10 | C1 | C2 | H14 | 60.5° | 60.0° |
H13 | C2 | C3 | H15 | 124.0° | 60.0° |
H13 | C2 | C3 | H16 | 5.5° | 180.0° |
H14 | C2 | C3 | H15 | 116.9° | 180.0° |
H14 | C2 | C3 | H16 | 124.5° | 60.0° |