LHS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.43Å | |
O1 | C2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.51Å | 1.49Å | |
O2 | C3 | sing | 1.34Å | 1.33Å | Aromatic |
O2 | N2 | sing | 1.21Å | 1.43Å | Aromatic |
C3 | N1 | doub | 1.31Å | 1.29Å | Aromatic |
N2 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
N1 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
C4 | C5 | sing | 1.49Å | 1.49Å | |
C5 | N3 | sing | 1.35Å | 1.34Å | |
C5 | O3 | doub | 1.21Å | 1.24Å | |
N3 | C6 | sing | 1.46Å | 1.46Å | |
C6 | C7 | sing | 1.51Å | 1.51Å | |
C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | F1 | sing | 1.35Å | 1.36Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | C2 | 114.1° | 114.0° |
O1 | C1 | H5 | 109.5° | 109.5° |
O1 | C1 | H6 | 109.5° | 109.5° |
O1 | C1 | H7 | 109.5° | 109.5° |
O1 | C2 | C3 | 113.8° | 109.4° |
O1 | C2 | H10 | 108.4° | 109.5° |
O1 | C2 | H11 | 108.4° | 109.5° |
C2 | C3 | O2 | 119.3° | 126.5° |
C2 | C3 | N1 | 129.5° | 126.4° |
C3 | C2 | H10 | 108.4° | 109.4° |
C3 | C2 | H11 | 108.4° | 109.5° |
C3 | O2 | N2 | 105.4° | 110.0° |
O2 | C3 | N1 | 111.0° | 107.1° |
O2 | N2 | C4 | 106.3° | 110.2° |
C3 | N1 | C4 | 108.3° | 105.6° |
N2 | C4 | N1 | 109.1° | 107.2° |
N2 | C4 | C5 | 128.6° | 126.4° |
N1 | C4 | C5 | 122.3° | 126.4° |
C4 | C5 | N3 | 119.5° | 120.0° |
C4 | C5 | O3 | 119.3° | 120.0° |
N3 | C5 | O3 | 121.2° | 120.0° |
C5 | N3 | C6 | 121.5° | 120.0° |
C5 | N3 | H1 | 119.2° | 120.0° |
N3 | C6 | C7 | 115.4° | 109.5° |
C6 | N3 | H1 | 119.3° | 120.0° |
N3 | C6 | H2 | 108.0° | 109.5° |
N3 | C6 | H3 | 108.0° | 109.5° |
C6 | C7 | C12 | 120.9° | 120.0° |
C6 | C7 | C8 | 121.1° | 120.0° |
C7 | C6 | H2 | 108.0° | 109.4° |
C7 | C6 | H3 | 108.0° | 109.5° |
C12 | C7 | C8 | 118.0° | 120.1° |
C7 | C12 | C11 | 121.4° | 120.0° |
C7 | C12 | H9 | 119.3° | 120.0° |
C7 | C8 | C9 | 121.5° | 120.0° |
C7 | C8 | H4 | 119.2° | 120.0° |
C12 | C11 | C10 | 118.2° | 120.0° |
C12 | C11 | H8 | 120.9° | 120.0° |
C11 | C12 | H9 | 119.3° | 120.0° |
C8 | C9 | C10 | 118.2° | 120.0° |
C9 | C8 | H4 | 119.2° | 120.0° |
C8 | C9 | H12 | 120.9° | 120.0° |
C11 | C10 | C9 | 122.6° | 119.9° |
C11 | C10 | F1 | 118.6° | 120.0° |
C10 | C11 | H8 | 120.9° | 120.1° |
C9 | C10 | F1 | 118.7° | 120.0° |
C10 | C9 | H12 | 120.9° | 120.0° |
H2 | C6 | H3 | 109.4° | 109.4° |
H5 | C1 | H6 | 109.5° | 109.4° |
H5 | C1 | H7 | 109.4° | 109.5° |
H6 | C1 | H7 | 109.5° | 109.4° |
H10 | C2 | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | O1 | C2 | C3 | 110.0° | 180.0° |
O1 | C1 | H5 | H6 | 120.0° | 120.0° |
O1 | C1 | H5 | H7 | 120.0° | 120.1° |
O1 | C1 | H6 | H7 | 120.0° | 120.0° |
C1 | O1 | C2 | H10 | 129.3° | 60.0° |
C1 | O1 | C2 | H11 | 10.6° | 60.0° |
O1 | C2 | C3 | H10 | 120.6° | 120.0° |
O1 | C2 | C3 | H11 | 120.7° | 120.1° |
O1 | C2 | C3 | O2 | 77.7° | 90.0° |
O1 | C2 | C3 | N1 | 106.9° | 90.1° |
C2 | O1 | C1 | H5 | 180.0° | 60.0° |
C2 | O1 | C1 | H6 | 60.0° | 59.9° |
C2 | O1 | C1 | H7 | 60.0° | 179.9° |
O1 | C2 | H10 | H11 | 118.1° | 120.1° |
C2 | C3 | O2 | N1 | 176.2° | 179.9° |
C2 | C3 | O2 | N2 | 177.5° | 180.0° |
C2 | C3 | N1 | C4 | 177.3° | 180.0° |
C3 | C2 | H10 | H11 | 118.0° | 120.0° |
C3 | O2 | N2 | C4 | 0.4° | 0.0° |
O2 | C3 | N1 | C4 | 1.6° | 0.1° |
O2 | C3 | C2 | H10 | 161.7° | 29.9° |
O2 | C3 | C2 | H11 | 43.0° | 149.9° |
N2 | O2 | C3 | N1 | 1.3° | 0.1° |
O2 | N2 | C4 | N1 | 0.6° | 0.0° |
O2 | N2 | C4 | C5 | 178.7° | 180.0° |
C3 | N1 | C4 | N2 | 1.4° | 0.1° |
C3 | N1 | C4 | C5 | 178.0° | 180.0° |
N1 | C3 | C2 | H10 | 13.7° | 150.0° |
N1 | C3 | C2 | H11 | 132.4° | 30.0° |
N2 | C4 | N1 | C5 | 179.3° | 179.9° |
N2 | C4 | C5 | N3 | 6.5° | 0.0° |
N2 | C4 | C5 | O3 | 171.4° | 179.9° |
N1 | C4 | C5 | N3 | 174.3° | 180.0° |
N1 | C4 | C5 | O3 | 7.8° | 0.0° |
C4 | C5 | N3 | O3 | 177.9° | 180.0° |
C4 | C5 | N3 | C6 | 169.4° | 180.0° |
C4 | C5 | N3 | H1 | 10.6° | 0.1° |
C5 | N3 | C6 | H1 | 180.0° | 180.0° |
C5 | N3 | C6 | C7 | 70.4° | 180.0° |
C5 | N3 | C6 | H2 | 168.7° | 60.0° |
C5 | N3 | C6 | H3 | 50.5° | 60.0° |
O3 | C5 | N3 | C6 | 8.5° | 0.0° |
O3 | C5 | N3 | H1 | 171.6° | 180.0° |
N3 | C6 | C7 | H2 | 120.9° | 120.0° |
N3 | C6 | C7 | H3 | 120.9° | 120.0° |
N3 | C6 | C7 | C12 | 129.8° | 90.0° |
N3 | C6 | C7 | C8 | 52.6° | 89.7° |
N3 | C6 | H2 | H3 | 117.3° | 120.0° |
C6 | C7 | C12 | C8 | 177.7° | 179.7° |
C6 | C7 | C12 | C11 | 178.7° | 179.9° |
C6 | C7 | C8 | C9 | 179.3° | 180.0° |
C7 | C6 | N3 | H1 | 109.6° | 0.0° |
C7 | C6 | H2 | H3 | 117.3° | 119.9° |
C6 | C7 | C8 | H4 | 0.7° | 0.0° |
C6 | C7 | C12 | H9 | 1.3° | 0.0° |
C7 | C12 | C11 | H9 | 180.0° | 180.0° |
C12 | C7 | C8 | C9 | 1.5° | 0.3° |
C7 | C12 | C11 | C10 | 0.4° | 0.1° |
C12 | C7 | C6 | H2 | 109.3° | 30.0° |
C12 | C7 | C6 | H3 | 8.9° | 150.0° |
C12 | C7 | C8 | H4 | 178.5° | 179.7° |
C7 | C12 | C11 | H8 | 179.6° | 180.0° |
C8 | C7 | C12 | C11 | 1.0° | 0.2° |
C7 | C8 | C9 | H4 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 1.4° | 0.0° |
C8 | C7 | C6 | H2 | 68.3° | 150.3° |
C8 | C7 | C6 | H3 | 173.5° | 30.3° |
C8 | C7 | C12 | H9 | 179.0° | 179.7° |
C7 | C8 | C9 | H12 | 178.6° | 179.9° |
C12 | C11 | C10 | H8 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 0.2° | 0.3° |
C12 | C11 | C10 | F1 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.7° | 0.3° |
C8 | C9 | C10 | H12 | 180.0° | 179.9° |
C8 | C9 | C10 | F1 | 179.5° | 180.0° |
C11 | C10 | C9 | F1 | 179.8° | 179.7° |
C10 | C11 | C12 | H9 | 179.6° | 180.0° |
C11 | C10 | C9 | H12 | 179.3° | 179.8° |
C10 | C9 | C8 | H4 | 178.6° | 180.0° |
C9 | C10 | C11 | H8 | 179.8° | 179.7° |
F1 | C10 | C11 | H8 | 0.0° | 0.1° |
F1 | C10 | C9 | H12 | 0.5° | 0.0° |
H1 | N3 | C6 | H2 | 11.3° | 119.9° |
H1 | N3 | C6 | H3 | 129.5° | 120.1° |
H4 | C8 | C9 | H12 | 1.4° | 0.1° |
H5 | C1 | H6 | H7 | 120.0° | 120.0° |
H8 | C11 | C12 | H9 | 0.4° | 0.0° |