RDS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | sing | 1.39Å | 1.36Å | |
CL | C13 | sing | 1.74Å | 1.79Å | |
C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C | N2 | sing | 1.33Å | 1.35Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
N2 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C2 | O | sing | 1.36Å | 1.37Å | |
C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
C3 | O | sing | 1.43Å | 1.43Å | |
C3 | C5 | sing | 1.53Å | 1.53Å | |
C7 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
C7 | S | sing | 1.76Å | 1.69Å | |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | S | sing | 1.76Å | 1.69Å | |
C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.53Å | 1.51Å | |
C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C9 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C1 | H5 | sing | 1.08Å | 1.08Å | |
N | H6 | sing | 0.97Å | 1.00Å | |
N | H7 | sing | 0.97Å | 1.00Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
C4 | H11 | sing | 1.09Å | 1.10Å | |
C5 | H12 | sing | 1.09Å | 1.10Å | |
C5 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.09Å | 1.10Å | |
C6 | H15 | sing | 1.09Å | 1.10Å | |
C6 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | C1 | 120.2° | 120.5° |
N | C | N2 | 120.2° | 120.4° |
C | N | H6 | 109.5° | 120.0° |
C | N | H7 | 109.5° | 120.0° |
CL | C13 | C12 | 119.7° | 119.9° |
CL | C13 | C11 | 120.1° | 120.0° |
C1 | C | N2 | 119.6° | 119.1° |
C | C1 | C2 | 119.4° | 118.4° |
C | C1 | H5 | 120.3° | 120.8° |
C | N2 | C7 | 120.1° | 120.7° |
C1 | C2 | O | 120.4° | 120.4° |
C1 | C2 | N1 | 119.5° | 119.2° |
C2 | C1 | H5 | 120.3° | 120.8° |
N2 | C7 | N1 | 120.8° | 121.7° |
N2 | C7 | S | 120.1° | 119.1° |
C12 | C13 | C11 | 120.1° | 120.0° |
C13 | C12 | C8 | 120.0° | 119.9° |
C13 | C12 | H1 | 120.0° | 120.1° |
C13 | C11 | C10 | 119.9° | 120.2° |
C13 | C11 | H4 | 120.0° | 119.9° |
C12 | C8 | S | 119.5° | 120.0° |
C12 | C8 | C9 | 120.1° | 119.9° |
C8 | C12 | H1 | 120.0° | 120.0° |
C4 | C3 | O | 109.6° | 109.5° |
C4 | C3 | C5 | 111.4° | 109.4° |
C4 | C3 | H8 | 108.3° | 109.5° |
C3 | C4 | H9 | 109.5° | 109.5° |
C3 | C4 | H10 | 109.4° | 109.4° |
C3 | C4 | H11 | 109.4° | 109.5° |
O | C2 | N1 | 120.1° | 120.4° |
C2 | O | C3 | 119.8° | 117.0° |
C2 | N1 | C7 | 120.5° | 120.8° |
O | C3 | C5 | 109.7° | 109.5° |
O | C3 | H8 | 109.6° | 109.5° |
C3 | C5 | C6 | 111.2° | 109.4° |
C5 | C3 | H8 | 108.3° | 109.4° |
C3 | C5 | H12 | 109.0° | 109.5° |
C3 | C5 | H13 | 109.0° | 109.4° |
N1 | C7 | S | 119.0° | 119.2° |
C7 | S | C8 | 101.7° | 100.0° |
C11 | C10 | C9 | 119.9° | 120.0° |
C11 | C10 | H3 | 120.0° | 119.9° |
C10 | C11 | H4 | 120.0° | 119.9° |
S | C8 | C9 | 120.4° | 120.1° |
C8 | C9 | C10 | 119.9° | 120.0° |
C8 | C9 | H2 | 120.0° | 120.0° |
C6 | C5 | H12 | 109.1° | 109.5° |
C6 | C5 | H13 | 109.0° | 109.5° |
C5 | C6 | H14 | 109.5° | 109.5° |
C5 | C6 | H15 | 109.4° | 109.5° |
C5 | C6 | H16 | 109.5° | 109.4° |
C10 | C9 | H2 | 120.1° | 120.0° |
C9 | C10 | H3 | 120.0° | 120.0° |
H6 | N | H7 | 109.4° | 120.0° |
H9 | C4 | H10 | 109.5° | 109.4° |
H9 | C4 | H11 | 109.5° | 109.5° |
H10 | C4 | H11 | 109.5° | 109.5° |
H12 | C5 | H13 | 109.5° | 109.5° |
H14 | C6 | H15 | 109.5° | 109.5° |
H14 | C6 | H16 | 109.4° | 109.5° |
H15 | C6 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | C1 | N2 | 179.8° | 179.7° |
N | C | C1 | C2 | 179.8° | 180.0° |
N | C | N2 | C7 | 179.4° | 179.7° |
N | C | C1 | H5 | 0.1° | 0.0° |
C | N | H6 | H7 | 120.0° | 180.0° |
CL | C13 | C12 | C11 | 179.9° | 179.8° |
CL | C13 | C12 | C8 | 179.5° | 180.0° |
CL | C13 | C11 | C10 | 179.9° | 179.7° |
CL | C13 | C12 | H1 | 0.5° | 0.1° |
CL | C13 | C11 | H4 | 0.1° | 0.1° |
C | C1 | C2 | H5 | 180.0° | 180.0° |
C1 | C | N2 | C7 | 0.4° | 0.5° |
C | C1 | C2 | O | 179.7° | 180.0° |
C | C1 | C2 | N1 | 0.1° | 0.1° |
C1 | C | N | H6 | 179.8° | 0.0° |
C1 | C | N | H7 | 60.2° | 179.9° |
N2 | C | C1 | C2 | 0.1° | 0.2° |
C | N2 | C7 | N1 | 1.1° | 0.5° |
C | N2 | C7 | S | 179.1° | 179.8° |
N2 | C | C1 | H5 | 179.9° | 179.7° |
N2 | C | N | H6 | 0.0° | 179.7° |
N2 | C | N | H7 | 120.0° | 0.3° |
C1 | C2 | O | N1 | 179.6° | 179.9° |
C1 | C2 | O | C3 | 100.1° | 179.9° |
C1 | C2 | N1 | C7 | 0.8° | 0.1° |
N2 | C7 | N1 | C2 | 1.3° | 0.2° |
N2 | C7 | N1 | S | 178.1° | 179.7° |
N2 | C7 | S | C8 | 117.1° | 4.8° |
C13 | C12 | C8 | H1 | 180.0° | 180.0° |
C12 | C13 | C11 | C10 | 0.0° | 0.5° |
C13 | C12 | C8 | S | 179.2° | 180.0° |
C13 | C12 | C8 | C9 | 1.2° | 0.0° |
C12 | C13 | C11 | H4 | 180.0° | 179.7° |
C11 | C13 | C12 | C8 | 0.6° | 0.2° |
C13 | C11 | C10 | H4 | 180.0° | 179.8° |
C13 | C11 | C10 | C9 | 0.0° | 0.5° |
C11 | C13 | C12 | H1 | 179.4° | 179.7° |
C13 | C11 | C10 | H3 | 180.0° | 179.7° |
C12 | C8 | S | C7 | 74.0° | 85.1° |
C12 | C8 | S | C9 | 178.0° | 180.0° |
C12 | C8 | C9 | C10 | 1.2° | 0.0° |
C12 | C8 | C9 | H2 | 178.8° | 180.0° |
C4 | C3 | O | C2 | 132.8° | 90.0° |
C4 | C3 | O | C5 | 122.5° | 120.0° |
C4 | C3 | O | H8 | 118.7° | 120.1° |
C4 | C3 | C5 | H8 | 119.0° | 120.0° |
C4 | C3 | C5 | C6 | 67.7° | 175.0° |
C3 | C4 | H9 | H10 | 120.0° | 119.9° |
C3 | C4 | H9 | H11 | 120.0° | 120.0° |
C3 | C4 | H10 | H11 | 119.9° | 120.0° |
C4 | C3 | C5 | H12 | 172.0° | 65.0° |
C4 | C3 | C5 | H13 | 52.5° | 55.0° |
C2 | O | C3 | C5 | 104.7° | 150.0° |
O | C2 | N1 | C7 | 179.6° | 180.0° |
O | C2 | C1 | H5 | 0.3° | 0.0° |
C2 | O | C3 | H8 | 14.1° | 30.1° |
N1 | C2 | O | C3 | 79.4° | 0.0° |
C2 | N1 | C7 | S | 179.3° | 179.9° |
N1 | C2 | C1 | H5 | 179.9° | 180.0° |
O | C3 | C5 | H8 | 119.6° | 120.0° |
O | C3 | C5 | C6 | 170.9° | 65.0° |
O | C3 | C4 | H9 | 180.0° | 60.0° |
O | C3 | C4 | H10 | 60.0° | 60.0° |
O | C3 | C4 | H11 | 60.0° | 180.0° |
O | C3 | C5 | H12 | 50.6° | 55.0° |
O | C3 | C5 | H13 | 68.9° | 175.0° |
C3 | C5 | C6 | H12 | 120.2° | 120.0° |
C3 | C5 | C6 | H13 | 120.2° | 120.0° |
C5 | C3 | C4 | H9 | 58.5° | 60.0° |
C5 | C3 | C4 | H10 | 61.6° | 180.0° |
C5 | C3 | C4 | H11 | 178.5° | 60.0° |
C3 | C5 | H12 | H13 | 119.2° | 120.0° |
C3 | C5 | C6 | H14 | 180.0° | 60.0° |
C3 | C5 | C6 | H15 | 60.0° | 60.0° |
C3 | C5 | C6 | H16 | 60.0° | 180.0° |
N1 | C7 | S | C8 | 61.0° | 174.9° |
C7 | S | C8 | C9 | 104.0° | 94.9° |
C11 | C10 | C9 | C8 | 0.6° | 0.2° |
C11 | C10 | C9 | H3 | 180.0° | 179.7° |
C11 | C10 | C9 | H2 | 179.4° | 179.7° |
S | C8 | C9 | C10 | 179.2° | 180.0° |
S | C8 | C12 | H1 | 0.7° | 0.0° |
S | C8 | C9 | H2 | 0.8° | 0.0° |
C8 | C9 | C10 | H2 | 180.0° | 179.9° |
C9 | C8 | C12 | H1 | 178.8° | 180.0° |
C8 | C9 | C10 | H3 | 179.4° | 180.0° |
C6 | C5 | C3 | H8 | 51.3° | 55.0° |
C6 | C5 | H12 | H13 | 119.2° | 120.0° |
C5 | C6 | H14 | H15 | 120.0° | 120.0° |
C5 | C6 | H14 | H16 | 120.0° | 120.0° |
C5 | C6 | H15 | H16 | 120.0° | 120.0° |
C9 | C10 | C11 | H4 | 180.0° | 179.7° |
H2 | C9 | C10 | H3 | 0.6° | 0.0° |
H3 | C10 | C11 | H4 | 0.0° | 0.1° |
H8 | C3 | C4 | H9 | 60.5° | 180.0° |
H8 | C3 | C4 | H10 | 179.4° | 60.1° |
H8 | C3 | C4 | H11 | 59.5° | 59.9° |
H8 | C3 | C5 | H12 | 69.0° | 175.0° |
H8 | C3 | C5 | H13 | 171.5° | 65.0° |
H9 | C4 | H10 | H11 | 120.0° | 120.0° |
H12 | C5 | C6 | H14 | 59.7° | 180.0° |
H12 | C5 | C6 | H15 | 179.7° | 60.0° |
H12 | C5 | C6 | H16 | 60.3° | 60.0° |
H13 | C5 | C6 | H14 | 59.8° | 59.9° |
H13 | C5 | C6 | H15 | 60.2° | 180.0° |
H13 | C5 | C6 | H16 | 179.8° | 60.0° |
H14 | C6 | H15 | H16 | 120.0° | 120.0° |