L03
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S2 | sing | 1.81Å | 1.81Å | |
C1 | H1C1 | sing | 1.09Å | 1.12Å | |
C1 | H1C2 | sing | 1.09Å | 1.12Å | |
C1 | H1C3 | sing | 1.09Å | 1.11Å | |
S2 | C3 | sing | 1.76Å | 1.76Å | |
C3 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
C3 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
N4 | N5 | sing | 1.29Å | 1.29Å | Aromatic |
N5 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
C6 | C8 | sing | 1.48Å | 1.47Å | Aromatic |
N7 | H7 | sing | 0.97Å | 1.02Å | |
C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
C8 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | CL12 | sing | 1.74Å | 1.76Å | |
C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S2 | C1 | H1C1 | 102.4° | 109.5° |
S2 | C1 | H1C2 | 114.9° | 109.4° |
S2 | C1 | H1C3 | 114.9° | 109.5° |
C1 | S2 | C3 | 102.4° | 100.0° |
H1C1 | C1 | H1C2 | 114.9° | 109.5° |
H1C1 | C1 | H1C3 | 114.9° | 109.4° |
H1C2 | C1 | H1C3 | 95.6° | 109.5° |
S2 | C3 | N4 | 126.9° | 126.4° |
S2 | C3 | N7 | 125.3° | 126.4° |
N4 | C3 | N7 | 107.8° | 107.2° |
C3 | N4 | N5 | 109.7° | 110.0° |
C3 | N7 | C6 | 105.8° | 105.7° |
C3 | N7 | H7 | 127.1° | 127.1° |
N4 | N5 | C6 | 109.8° | 110.0° |
N5 | C6 | N7 | 106.8° | 107.0° |
N5 | C6 | C8 | 127.1° | 126.5° |
N7 | C6 | C8 | 125.6° | 126.5° |
C6 | N7 | H7 | 127.1° | 127.2° |
C6 | C8 | C9 | 121.5° | 120.1° |
C6 | C8 | C14 | 118.3° | 120.2° |
C9 | C8 | C14 | 119.9° | 119.7° |
C8 | C9 | C10 | 119.3° | 119.8° |
C8 | C9 | H9 | 120.3° | 120.1° |
C8 | C14 | C13 | 119.7° | 119.9° |
C8 | C14 | H14 | 120.1° | 120.0° |
C10 | C9 | H9 | 120.3° | 120.1° |
C9 | C10 | C11 | 120.6° | 120.2° |
C9 | C10 | H10 | 119.7° | 119.9° |
C11 | C10 | H10 | 119.7° | 119.9° |
C10 | C11 | CL12 | 121.1° | 119.9° |
C10 | C11 | C13 | 119.2° | 120.2° |
CL12 | C11 | C13 | 119.7° | 119.9° |
C11 | C13 | C14 | 121.2° | 120.2° |
C11 | C13 | H13 | 119.4° | 120.0° |
C14 | C13 | H13 | 119.4° | 119.9° |
C13 | C14 | H14 | 120.1° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S2 | C1 | H1C1 | H1C2 | 125.3° | 120.0° |
S2 | C1 | H1C1 | H1C3 | 125.3° | 120.0° |
S2 | C1 | H1C2 | H1C3 | 120.8° | 120.1° |
C1 | S2 | C3 | N4 | 173.8° | 0.3° |
C1 | S2 | C3 | N7 | 5.8° | 180.0° |
H1C1 | C1 | H1C2 | H1C3 | 120.8° | 120.0° |
H1C1 | C1 | S2 | C3 | 180.0° | 180.0° |
H1C2 | C1 | S2 | C3 | 54.7° | 60.0° |
H1C3 | C1 | S2 | C3 | 54.7° | 60.0° |
S2 | C3 | N4 | N7 | 179.6° | 179.8° |
S2 | C3 | N4 | N5 | 179.4° | 179.8° |
S2 | C3 | N7 | C6 | 178.7° | 180.0° |
S2 | C3 | N7 | H7 | 1.3° | 0.1° |
C3 | N4 | N5 | C6 | 2.2° | 0.5° |
N4 | C3 | N7 | C6 | 1.6° | 0.2° |
N4 | C3 | N7 | H7 | 178.4° | 179.7° |
N7 | C3 | N4 | N5 | 0.3° | 0.5° |
C3 | N7 | C6 | N5 | 2.9° | 0.0° |
C3 | N7 | C6 | H7 | 180.0° | 179.9° |
C3 | N7 | C6 | C8 | 175.1° | 180.0° |
N4 | N5 | C6 | N7 | 3.1° | 0.3° |
N4 | N5 | C6 | C8 | 175.2° | 179.7° |
N5 | C6 | N7 | C8 | 172.2° | 180.0° |
N5 | C6 | N7 | H7 | 177.1° | 180.0° |
N5 | C6 | C8 | C9 | 14.4° | 39.7° |
N5 | C6 | C8 | C14 | 159.3° | 139.9° |
N7 | C6 | C8 | C9 | 175.1° | 140.3° |
N7 | C6 | C8 | C14 | 11.3° | 40.0° |
C8 | C6 | N7 | H7 | 5.0° | 0.1° |
C6 | C8 | C9 | C14 | 173.5° | 179.6° |
C6 | C8 | C9 | C10 | 175.6° | 180.0° |
C6 | C8 | C9 | H9 | 4.4° | 0.1° |
C6 | C8 | C14 | C13 | 175.8° | 179.8° |
C6 | C8 | C14 | H14 | 4.2° | 0.2° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 1.0° | 0.1° |
C8 | C9 | C10 | H10 | 179.0° | 180.0° |
C9 | C8 | C14 | C13 | 2.1° | 0.5° |
C9 | C8 | C14 | H14 | 178.0° | 179.9° |
C14 | C8 | C9 | C10 | 2.1° | 0.3° |
C14 | C8 | C9 | H9 | 177.9° | 179.7° |
C8 | C14 | C13 | C11 | 0.9° | 0.5° |
C8 | C14 | C13 | H14 | 180.0° | 179.6° |
C8 | C14 | C13 | H13 | 179.1° | 179.7° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | CL12 | 179.4° | 180.0° |
C9 | C10 | C11 | C13 | 0.2° | 0.0° |
H9 | C9 | C10 | C11 | 179.0° | 180.0° |
H9 | C9 | C10 | H10 | 1.0° | 0.1° |
C10 | C11 | CL12 | C13 | 179.6° | 179.9° |
C10 | C11 | C13 | C14 | 0.2° | 0.2° |
C10 | C11 | C13 | H13 | 179.8° | 179.9° |
H10 | C10 | C11 | CL12 | 0.6° | 0.1° |
H10 | C10 | C11 | C13 | 179.8° | 180.0° |
CL12 | C11 | C13 | C14 | 179.4° | 179.8° |
CL12 | C11 | C13 | H13 | 0.6° | 0.0° |
C11 | C13 | C14 | H13 | 180.0° | 179.8° |
C11 | C13 | C14 | H14 | 179.1° | 179.9° |
H13 | C13 | C14 | H14 | 0.9° | 0.1° |