DZJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | C7 | sing | 1.77Å | 1.79Å | |
S1 | C5 | sing | 1.77Å | 1.72Å | |
N2 | C7 | doub | 1.32Å | 1.29Å | |
N2 | C10 | sing | 1.33Å | 1.38Å | |
O1 | C10 | sing | 1.35Å | 1.35Å | |
C7 | N1 | sing | 1.36Å | 1.43Å | |
C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C10 | C9 | doub | 1.39Å | 1.37Å | |
CL1 | C1 | sing | 1.74Å | 1.73Å | |
N1 | C4 | sing | 1.40Å | 1.46Å | |
N1 | C8 | sing | 1.37Å | 1.39Å | |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
C9 | C8 | sing | 1.39Å | 1.50Å | |
C9 | C11 | sing | 1.51Å | 1.54Å | |
C8 | O2 | doub | 1.22Å | 1.24Å | |
C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.52Å | |
C17 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C6 | H10 | sing | 1.08Å | 1.08Å | |
O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | S1 | C5 | 92.7° | 94.8° |
S1 | C7 | N2 | 126.6° | 130.5° |
S1 | C7 | N1 | 109.2° | 106.8° |
S1 | C5 | C6 | 122.5° | 132.1° |
S1 | C5 | C4 | 113.3° | 106.3° |
C7 | N2 | C10 | 118.7° | 121.5° |
N2 | C7 | N1 | 124.2° | 122.6° |
N2 | C10 | O1 | 108.9° | 120.5° |
N2 | C10 | C9 | 123.2° | 119.0° |
O1 | C10 | C9 | 127.9° | 120.5° |
C10 | O1 | H11 | 109.5° | 114.0° |
C7 | N1 | C4 | 113.0° | 116.6° |
C7 | N1 | C8 | 119.3° | 117.9° |
C5 | C6 | C1 | 118.3° | 119.8° |
C6 | C5 | C4 | 124.2° | 121.5° |
C5 | C6 | H10 | 120.8° | 120.1° |
C6 | C1 | CL1 | 118.0° | 120.3° |
C6 | C1 | C2 | 119.8° | 119.5° |
C1 | C6 | H10 | 120.9° | 120.1° |
C5 | C4 | N1 | 111.7° | 115.5° |
C5 | C4 | C3 | 116.9° | 117.8° |
C10 | C9 | C8 | 118.3° | 119.2° |
C10 | C9 | C11 | 121.4° | 120.4° |
CL1 | C1 | C2 | 122.1° | 120.2° |
C4 | N1 | C8 | 127.7° | 125.5° |
N1 | C4 | C3 | 131.3° | 126.8° |
N1 | C8 | C9 | 116.4° | 119.8° |
N1 | C8 | O2 | 121.7° | 120.1° |
C1 | C2 | C3 | 120.6° | 120.8° |
C1 | C2 | H1 | 119.7° | 119.6° |
C4 | C3 | C2 | 120.1° | 120.6° |
C4 | C3 | H2 | 119.9° | 119.7° |
C8 | C9 | C11 | 120.3° | 120.4° |
C9 | C8 | O2 | 121.9° | 120.1° |
C9 | C11 | C12 | 114.7° | 109.4° |
C9 | C11 | H3 | 108.2° | 109.5° |
C9 | C11 | H4 | 108.2° | 109.5° |
C3 | C2 | H1 | 119.7° | 119.6° |
C2 | C3 | H2 | 120.0° | 119.7° |
C11 | C12 | C17 | 120.8° | 120.0° |
C11 | C12 | C13 | 119.3° | 120.0° |
C12 | C11 | H3 | 108.1° | 109.5° |
C12 | C11 | H4 | 108.1° | 109.4° |
C12 | C17 | C16 | 119.9° | 120.0° |
C17 | C12 | C13 | 119.8° | 120.0° |
C12 | C17 | H9 | 120.1° | 120.1° |
C17 | C16 | C15 | 119.7° | 120.0° |
C17 | C16 | H8 | 120.2° | 120.0° |
C16 | C17 | H9 | 120.0° | 119.9° |
C12 | C13 | C14 | 120.1° | 120.0° |
C12 | C13 | H5 | 119.9° | 120.0° |
C16 | C15 | C14 | 120.6° | 120.0° |
C16 | C15 | H7 | 119.7° | 120.0° |
C15 | C16 | H8 | 120.1° | 120.0° |
C13 | C14 | C15 | 119.8° | 120.0° |
C14 | C13 | H5 | 119.9° | 120.0° |
C13 | C14 | H6 | 120.1° | 120.0° |
C15 | C14 | H6 | 120.1° | 120.0° |
C14 | C15 | H7 | 119.7° | 120.0° |
H3 | C11 | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C7 | N2 | N1 | 179.5° | 179.9° |
S1 | C7 | N2 | C10 | 178.4° | 180.0° |
C7 | S1 | C5 | C6 | 179.0° | 179.9° |
C7 | S1 | C5 | C4 | 0.7° | 0.0° |
S1 | C7 | N1 | C4 | 0.4° | 0.0° |
S1 | C7 | N1 | C8 | 179.3° | 180.0° |
C5 | S1 | C7 | N2 | 179.0° | 180.0° |
C5 | S1 | C7 | N1 | 0.6° | 0.0° |
S1 | C5 | C6 | C4 | 179.7° | 179.9° |
S1 | C5 | C6 | C1 | 178.0° | 180.0° |
S1 | C5 | C4 | N1 | 0.6° | 0.0° |
S1 | C5 | C4 | C3 | 179.0° | 180.0° |
S1 | C5 | C6 | H10 | 2.0° | 0.1° |
C7 | N2 | C10 | O1 | 178.8° | 180.0° |
C7 | N2 | C10 | C9 | 0.6° | 0.1° |
N2 | C7 | N1 | C4 | 179.2° | 180.0° |
N2 | C7 | N1 | C8 | 0.2° | 0.0° |
N2 | C10 | O1 | C9 | 178.1° | 179.9° |
C10 | N2 | C7 | N1 | 1.1° | 0.0° |
N2 | C10 | C9 | C8 | 0.7° | 0.1° |
N2 | C10 | C9 | C11 | 176.8° | 180.0° |
N2 | C10 | O1 | H11 | 0.0° | 0.0° |
O1 | C10 | C9 | C8 | 177.2° | 180.0° |
O1 | C10 | C9 | C11 | 1.1° | 0.1° |
C7 | N1 | C4 | C5 | 0.1° | 0.0° |
C7 | N1 | C4 | C8 | 178.8° | 180.0° |
C7 | N1 | C4 | C3 | 179.4° | 180.0° |
C7 | N1 | C8 | C9 | 1.0° | 0.0° |
C7 | N1 | C8 | O2 | 178.4° | 180.0° |
C5 | C6 | C1 | H10 | 180.0° | 180.0° |
C5 | C6 | C1 | CL1 | 178.7° | 179.7° |
C6 | C5 | C4 | N1 | 179.1° | 180.0° |
C5 | C6 | C1 | C2 | 2.7° | 0.1° |
C6 | C5 | C4 | C3 | 1.3° | 0.0° |
C1 | C6 | C5 | C4 | 2.3° | 0.1° |
C6 | C1 | CL1 | C2 | 175.9° | 179.8° |
C6 | C1 | C2 | C3 | 2.2° | 0.1° |
C6 | C1 | C2 | H1 | 177.8° | 180.0° |
C5 | C4 | N1 | C3 | 179.5° | 180.0° |
C5 | C4 | N1 | C8 | 178.7° | 180.0° |
C5 | C4 | C3 | C2 | 0.7° | 0.0° |
C5 | C4 | C3 | H2 | 179.2° | 180.0° |
C4 | C5 | C6 | H10 | 177.7° | 180.0° |
C10 | C9 | C8 | N1 | 1.4° | 0.1° |
C10 | C9 | C8 | C11 | 176.1° | 180.0° |
C10 | C9 | C8 | O2 | 178.8° | 180.0° |
C10 | C9 | C11 | C12 | 99.2° | 95.0° |
C10 | C9 | C11 | H3 | 140.1° | 25.0° |
C10 | C9 | C11 | H4 | 21.6° | 145.0° |
C9 | C10 | O1 | H11 | 178.1° | 179.9° |
CL1 | C1 | C2 | C3 | 178.1° | 179.7° |
CL1 | C1 | C2 | H1 | 1.9° | 0.2° |
CL1 | C1 | C6 | H10 | 1.3° | 0.2° |
C4 | N1 | C8 | C9 | 177.8° | 180.0° |
C4 | N1 | C8 | O2 | 0.4° | 0.0° |
N1 | C4 | C3 | C2 | 179.8° | 179.9° |
N1 | C4 | C3 | H2 | 0.2° | 0.0° |
C8 | N1 | C4 | C3 | 1.8° | 0.0° |
N1 | C8 | C9 | O2 | 177.3° | 179.9° |
N1 | C8 | C9 | C11 | 177.6° | 180.0° |
C1 | C2 | C3 | C4 | 1.2° | 0.1° |
C1 | C2 | C3 | H1 | 180.0° | 179.9° |
C1 | C2 | C3 | H2 | 178.8° | 180.0° |
C2 | C1 | C6 | H10 | 177.3° | 180.0° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C4 | C3 | C2 | H1 | 178.8° | 180.0° |
C8 | C9 | C11 | C12 | 76.8° | 85.0° |
C8 | C9 | C11 | H3 | 43.9° | 155.0° |
C8 | C9 | C11 | H4 | 162.4° | 35.0° |
C11 | C9 | C8 | O2 | 5.1° | 0.1° |
C9 | C11 | C12 | H3 | 120.8° | 120.0° |
C9 | C11 | C12 | H4 | 120.8° | 120.0° |
C9 | C11 | C12 | C17 | 36.8° | 90.3° |
C9 | C11 | C12 | C13 | 143.6° | 90.0° |
C9 | C11 | H3 | H4 | 117.6° | 120.1° |
C11 | C12 | C17 | C13 | 179.6° | 179.7° |
C11 | C12 | C17 | C16 | 179.7° | 179.7° |
C11 | C12 | C13 | C14 | 179.6° | 180.0° |
C12 | C11 | H3 | H4 | 117.6° | 120.0° |
C11 | C12 | C13 | H5 | 0.4° | 0.1° |
C11 | C12 | C17 | H9 | 0.3° | 0.0° |
C12 | C17 | C16 | H9 | 180.0° | 179.7° |
C12 | C17 | C16 | C15 | 0.0° | 0.6° |
C17 | C12 | C13 | C14 | 0.0° | 0.3° |
C17 | C12 | C11 | H3 | 157.5° | 29.7° |
C17 | C12 | C11 | H4 | 84.0° | 149.7° |
C17 | C12 | C13 | H5 | 180.0° | 179.8° |
C12 | C17 | C16 | H8 | 180.0° | 179.7° |
C16 | C17 | C12 | C13 | 0.1° | 0.6° |
C17 | C16 | C15 | H8 | 180.0° | 179.7° |
C17 | C16 | C15 | C14 | 0.2° | 0.3° |
C17 | C16 | C15 | H7 | 179.8° | 179.8° |
C12 | C13 | C14 | H5 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.2° | 0.0° |
C13 | C12 | C11 | H3 | 22.8° | 150.0° |
C13 | C12 | C11 | H4 | 95.6° | 30.0° |
C12 | C13 | C14 | H6 | 179.9° | 180.0° |
C13 | C12 | C17 | H9 | 180.0° | 179.7° |
C16 | C15 | C14 | C13 | 0.3° | 0.0° |
C16 | C15 | C14 | H7 | 180.0° | 179.9° |
C16 | C15 | C14 | H6 | 179.8° | 180.0° |
C15 | C16 | C17 | H9 | 180.0° | 179.7° |
C13 | C14 | C15 | H6 | 180.0° | 180.0° |
C13 | C14 | C15 | H7 | 179.7° | 180.0° |
C15 | C14 | C13 | H5 | 179.9° | 180.0° |
C14 | C15 | C16 | H8 | 179.8° | 180.0° |
H1 | C2 | C3 | H2 | 1.3° | 0.0° |
H5 | C13 | C14 | H6 | 0.1° | 0.1° |
H6 | C14 | C15 | H7 | 0.3° | 0.1° |
H7 | C15 | C16 | H8 | 0.2° | 0.1° |
H8 | C16 | C17 | H9 | 0.0° | 0.0° |