H1L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1A | C1 | doub | 1.21Å | 1.23Å | |
C1 | O1B | sing | 1.34Å | 1.24Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C2 | C2A | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
O2 | C3 | sing | 1.36Å | 1.37Å | |
C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
C5 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | O8 | sing | 1.36Å | 1.35Å | |
O8 | C9 | sing | 1.36Å | 1.35Å | |
C9 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
C9 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
N9 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.53Å | |
C11 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | F1 | sing | 1.40Å | 1.33Å | |
C12 | F2 | sing | 1.40Å | 1.33Å | |
C12 | F3 | sing | 1.40Å | 1.33Å | |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | CL1 | sing | 1.74Å | 1.72Å | |
O1B | H1B | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2A | H2A1 | sing | 1.09Å | 1.10Å | |
C2A | H2A2 | sing | 1.09Å | 1.10Å | |
C2A | H2A3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1A | C1 | O1B | 119.1° | 120.0° |
O1A | C1 | C2 | 120.4° | 120.0° |
O1B | C1 | C2 | 120.5° | 120.0° |
C1 | O1B | H1B | 109.5° | 117.0° |
C1 | C2 | C2A | 109.9° | 109.5° |
C1 | C2 | O2 | 110.0° | 109.5° |
C1 | C2 | H2 | 108.8° | 109.5° |
C2A | C2 | O2 | 109.7° | 109.5° |
C2A | C2 | H2 | 108.5° | 109.4° |
C2 | C2A | H2A1 | 109.5° | 109.5° |
C2 | C2A | H2A2 | 109.5° | 109.5° |
C2 | C2A | H2A3 | 109.5° | 109.5° |
C2 | O2 | C3 | 114.6° | 117.0° |
O2 | C2 | H2 | 109.8° | 109.5° |
O2 | C3 | C4 | 121.4° | 120.0° |
O2 | C3 | C6 | 118.7° | 120.0° |
C4 | C3 | C6 | 119.7° | 120.0° |
C3 | C4 | C5 | 120.1° | 120.0° |
C3 | C4 | H4 | 119.9° | 120.0° |
C3 | C6 | C7 | 120.0° | 120.0° |
C3 | C6 | H6 | 120.0° | 120.0° |
C4 | C5 | C8 | 120.5° | 120.0° |
C5 | C4 | H4 | 119.9° | 120.0° |
C4 | C5 | H5 | 119.7° | 120.0° |
C5 | C8 | C7 | 119.0° | 120.0° |
C5 | C8 | O8 | 120.5° | 120.0° |
C8 | C5 | H5 | 119.8° | 120.0° |
C6 | C7 | C8 | 120.7° | 120.0° |
C7 | C6 | H6 | 120.0° | 120.0° |
C6 | C7 | H7 | 119.6° | 120.0° |
C7 | C8 | O8 | 120.5° | 120.0° |
C8 | C7 | H7 | 119.6° | 120.0° |
C8 | O8 | C9 | 113.2° | 117.9° |
O8 | C9 | N9 | 123.6° | 119.7° |
O8 | C9 | C14 | 117.5° | 119.6° |
N9 | C9 | C14 | 118.9° | 120.6° |
C9 | N9 | C10 | 123.0° | 121.6° |
C9 | C14 | C13 | 119.4° | 119.1° |
C9 | C14 | CL1 | 119.2° | 120.5° |
N9 | C10 | C11 | 120.3° | 120.9° |
N9 | C10 | H10 | 119.9° | 119.6° |
C10 | C11 | C12 | 120.3° | 120.4° |
C10 | C11 | C13 | 118.9° | 119.3° |
C11 | C10 | H10 | 119.8° | 119.5° |
C12 | C11 | C13 | 120.8° | 120.3° |
C11 | C12 | F1 | 109.6° | 109.4° |
C11 | C12 | F2 | 109.5° | 109.5° |
C11 | C12 | F3 | 110.0° | 109.5° |
C11 | C13 | C14 | 119.5° | 118.5° |
C11 | C13 | H13 | 120.3° | 120.7° |
F1 | C12 | F2 | 109.3° | 109.5° |
F1 | C12 | F3 | 109.2° | 109.5° |
F2 | C12 | F3 | 109.2° | 109.5° |
C13 | C14 | CL1 | 121.4° | 120.4° |
C14 | C13 | H13 | 120.3° | 120.8° |
H2A1 | C2A | H2A2 | 109.5° | 109.5° |
H2A1 | C2A | H2A3 | 109.4° | 109.4° |
H2A2 | C2A | H2A3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1A | C1 | O1B | C2 | 179.3° | 179.7° |
O1A | C1 | C2 | C2A | 86.9° | 115.0° |
O1A | C1 | C2 | O2 | 152.2° | 5.0° |
O1A | C1 | O1B | H1B | 0.0° | 0.0° |
O1A | C1 | C2 | H2 | 31.8° | 125.0° |
O1B | C1 | C2 | C2A | 93.9° | 64.7° |
O1B | C1 | C2 | O2 | 27.1° | 175.3° |
O1B | C1 | C2 | H2 | 147.4° | 55.3° |
C1 | C2 | C2A | O2 | 121.1° | 120.0° |
C1 | C2 | C2A | H2 | 118.9° | 120.0° |
C1 | C2 | O2 | H2 | 119.7° | 120.0° |
C1 | C2 | O2 | C3 | 112.8° | 146.2° |
C2 | C1 | O1B | H1B | 179.3° | 179.8° |
C1 | C2 | C2A | H2A1 | 180.0° | 60.0° |
C1 | C2 | C2A | H2A2 | 60.0° | 180.0° |
C1 | C2 | C2A | H2A3 | 60.0° | 60.0° |
C2A | C2 | O2 | H2 | 119.2° | 120.0° |
C2A | C2 | O2 | C3 | 126.2° | 93.8° |
C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
C2 | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
C2 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
C2 | O2 | C3 | C4 | 39.8° | 6.1° |
C2 | O2 | C3 | C6 | 146.0° | 174.1° |
O2 | C2 | C2A | H2A1 | 58.9° | 60.0° |
O2 | C2 | C2A | H2A2 | 178.9° | 60.0° |
O2 | C2 | C2A | H2A3 | 61.1° | 180.0° |
O2 | C3 | C4 | C6 | 174.1° | 179.7° |
O2 | C3 | C4 | C5 | 173.5° | 180.0° |
O2 | C3 | C6 | C7 | 173.5° | 180.0° |
C3 | O2 | C2 | H2 | 7.0° | 26.1° |
O2 | C3 | C4 | H4 | 6.5° | 0.0° |
O2 | C3 | C6 | H6 | 6.5° | 0.1° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C8 | 0.2° | 0.0° |
C4 | C3 | C6 | C7 | 0.8° | 0.3° |
C4 | C3 | C6 | H6 | 179.2° | 179.7° |
C3 | C4 | C5 | H5 | 179.8° | 179.9° |
C6 | C3 | C4 | C5 | 0.6° | 0.3° |
C3 | C6 | C7 | H6 | 180.0° | 179.9° |
C3 | C6 | C7 | C8 | 0.5° | 0.0° |
C6 | C3 | C4 | H4 | 179.4° | 179.7° |
C3 | C6 | C7 | H7 | 179.5° | 180.0° |
C4 | C5 | C8 | H5 | 180.0° | 179.9° |
C4 | C5 | C8 | C7 | 0.1° | 0.3° |
C4 | C5 | C8 | O8 | 179.1° | 180.0° |
C5 | C8 | C7 | C6 | 0.1° | 0.3° |
C5 | C8 | C7 | O8 | 179.2° | 179.8° |
C5 | C8 | O8 | C9 | 100.8° | 104.9° |
C8 | C5 | C4 | H4 | 179.8° | 180.0° |
C5 | C8 | C7 | H7 | 180.0° | 179.7° |
C6 | C7 | C8 | H7 | 180.0° | 180.0° |
C6 | C7 | C8 | O8 | 179.3° | 180.0° |
C7 | C8 | O8 | C9 | 80.0° | 75.4° |
C8 | C7 | C6 | H6 | 179.5° | 180.0° |
C7 | C8 | C5 | H5 | 179.9° | 179.8° |
C8 | O8 | C9 | N9 | 16.8° | 4.8° |
C8 | O8 | C9 | C14 | 162.7° | 174.9° |
O8 | C8 | C5 | H5 | 0.9° | 0.0° |
O8 | C8 | C7 | H7 | 0.7° | 0.0° |
O8 | C9 | N9 | C14 | 179.5° | 179.7° |
O8 | C9 | N9 | C10 | 179.4° | 180.0° |
O8 | C9 | C14 | C13 | 178.7° | 179.8° |
O8 | C9 | C14 | CL1 | 0.3° | 0.0° |
C9 | N9 | C10 | C11 | 0.6° | 0.0° |
N9 | C9 | C14 | C13 | 0.8° | 0.5° |
N9 | C9 | C14 | CL1 | 179.3° | 179.7° |
C9 | N9 | C10 | H10 | 179.5° | 180.0° |
C14 | C9 | N9 | C10 | 0.2° | 0.3° |
C9 | C14 | C13 | C11 | 0.8° | 0.5° |
C9 | C14 | C13 | CL1 | 178.4° | 179.8° |
C9 | C14 | C13 | H13 | 179.2° | 179.7° |
N9 | C10 | C11 | H10 | 180.0° | 180.0° |
N9 | C10 | C11 | C12 | 178.8° | 180.0° |
N9 | C10 | C11 | C13 | 0.6° | 0.0° |
C10 | C11 | C12 | C13 | 178.2° | 180.0° |
C10 | C11 | C12 | F1 | 50.9° | 0.0° |
C10 | C11 | C12 | F2 | 170.8° | 120.0° |
C10 | C11 | C12 | F3 | 69.1° | 119.9° |
C10 | C11 | C13 | C14 | 0.1° | 0.3° |
C10 | C11 | C13 | H13 | 179.9° | 179.9° |
C11 | C12 | F1 | F2 | 120.0° | 120.0° |
C11 | C12 | F1 | F3 | 120.5° | 120.0° |
C11 | C12 | F2 | F3 | 120.5° | 120.0° |
C12 | C11 | C13 | C14 | 178.2° | 179.8° |
C12 | C11 | C10 | H10 | 1.2° | 0.0° |
C12 | C11 | C13 | H13 | 1.8° | 0.1° |
C13 | C11 | C12 | F1 | 130.8° | 180.0° |
C13 | C11 | C12 | F2 | 11.0° | 60.0° |
C13 | C11 | C12 | F3 | 109.1° | 60.0° |
C11 | C13 | C14 | H13 | 180.0° | 179.8° |
C11 | C13 | C14 | CL1 | 179.2° | 179.7° |
C13 | C11 | C10 | H10 | 179.4° | 180.0° |
F1 | C12 | F2 | F3 | 119.4° | 120.0° |
CL1 | C14 | C13 | H13 | 0.8° | 0.1° |
H2 | C2 | C2A | H2A1 | 61.2° | 180.0° |
H2 | C2 | C2A | H2A2 | 58.9° | 60.0° |
H2 | C2 | C2A | H2A3 | 178.8° | 60.1° |
H2A1 | C2A | H2A2 | H2A3 | 120.0° | 119.9° |
H4 | C4 | C5 | H5 | 0.2° | 0.1° |
H6 | C6 | C7 | H7 | 0.5° | 0.1° |