2CC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | CL1 | sing | 1.74Å | 1.73Å | |
C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C11 | C12 | sing | 1.47Å | 1.39Å | Aromatic |
C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
N2 | C17 | sing | 1.38Å | 1.33Å | Aromatic |
C18 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
C18 | C11 | doub | 1.36Å | 1.33Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C10 | C11 | sing | 1.48Å | 1.39Å | Aromatic |
C7 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
N1 | C9 | sing | 1.37Å | 1.33Å | Aromatic |
C9 | C26 | sing | 1.47Å | 1.54Å | |
O28 | C26 | doub | 1.22Å | 1.25Å | |
C26 | O27 | sing | 1.35Å | 1.25Å | |
O27 | HO27 | sing | 0.97Å | 0.95Å | |
C8 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
C29 | C8 | sing | 1.47Å | 1.53Å | |
C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
O30 | C29 | doub | 1.22Å | 1.25Å | |
O32 | C29 | sing | 1.35Å | 1.25Å | |
O32 | HO32 | sing | 0.97Å | 0.95Å | |
C6 | C7 | sing | 1.48Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.47Å | 1.39Å | Aromatic |
C6 | C19 | doub | 1.36Å | 1.33Å | Aromatic |
N3 | C19 | sing | 1.36Å | 1.33Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | N3 | sing | 1.38Å | 1.33Å | Aromatic |
C1 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C1 | CL2 | sing | 1.74Å | 1.73Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C16 | C17 | 120.2° | 120.1° |
CL1 | C16 | C15 | 119.8° | 120.0° |
C17 | C16 | C15 | 119.9° | 119.9° |
C16 | C17 | C12 | 120.0° | 119.4° |
C16 | C17 | N2 | 132.5° | 133.2° |
C16 | C15 | C14 | 120.0° | 120.6° |
C16 | C15 | H15 | 120.0° | 119.7° |
C14 | C15 | H15 | 120.0° | 119.7° |
C15 | C14 | C13 | 120.2° | 120.4° |
C15 | C14 | H14 | 119.9° | 119.8° |
C13 | C14 | H14 | 119.9° | 119.8° |
C14 | C13 | C12 | 119.6° | 119.7° |
C14 | C13 | H13 | 120.2° | 120.1° |
C12 | C13 | H13 | 120.2° | 120.2° |
C13 | C12 | C11 | 133.7° | 133.9° |
C13 | C12 | C17 | 120.4° | 120.1° |
C11 | C12 | C17 | 105.8° | 106.0° |
C12 | C11 | C18 | 107.7° | 106.6° |
C12 | C11 | C10 | 123.6° | 126.7° |
C12 | C17 | N2 | 107.5° | 107.4° |
C17 | N2 | C18 | 109.6° | 110.2° |
C17 | N2 | HN2 | 125.2° | 124.8° |
N2 | C18 | C11 | 109.3° | 109.8° |
N2 | C18 | H18 | 125.4° | 125.1° |
C18 | N2 | HN2 | 125.2° | 124.9° |
C11 | C18 | H18 | 125.3° | 125.0° |
C18 | C11 | C10 | 128.7° | 126.8° |
C11 | C10 | C7 | 126.0° | 126.5° |
C11 | C10 | C9 | 128.0° | 126.4° |
C7 | C10 | C9 | 106.0° | 107.1° |
C10 | C7 | C8 | 106.1° | 107.2° |
C10 | C7 | C6 | 126.2° | 126.4° |
C10 | C9 | N1 | 109.9° | 108.4° |
C10 | C9 | C26 | 126.6° | 125.8° |
N1 | C9 | C26 | 123.4° | 125.8° |
C9 | N1 | C8 | 108.4° | 109.1° |
C9 | N1 | HN1 | 125.8° | 125.5° |
C9 | C26 | O28 | 117.2° | 120.0° |
C9 | C26 | O27 | 118.5° | 120.0° |
O28 | C26 | O27 | 124.3° | 120.0° |
C26 | O27 | HO27 | 109.5° | 114.0° |
N1 | C8 | C29 | 124.1° | 125.8° |
N1 | C8 | C7 | 109.6° | 108.3° |
C8 | N1 | HN1 | 125.8° | 125.4° |
C29 | C8 | C7 | 126.3° | 125.9° |
C8 | C29 | O30 | 117.3° | 120.0° |
C8 | C29 | O32 | 118.6° | 120.0° |
C8 | C7 | C6 | 127.7° | 126.4° |
O30 | C29 | O32 | 124.1° | 120.0° |
C29 | O32 | HO32 | 109.5° | 114.1° |
C7 | C6 | C5 | 123.6° | 126.7° |
C7 | C6 | C19 | 128.4° | 126.6° |
C5 | C6 | C19 | 108.0° | 106.6° |
C6 | C5 | C20 | 105.7° | 106.1° |
C6 | C5 | C4 | 133.9° | 133.9° |
C6 | C19 | N3 | 109.1° | 109.7° |
C6 | C19 | H19 | 125.5° | 125.2° |
N3 | C19 | H19 | 125.5° | 125.1° |
C19 | N3 | C20 | 109.6° | 110.2° |
C19 | N3 | HN3 | 125.2° | 124.9° |
N3 | C20 | C1 | 132.5° | 133.2° |
N3 | C20 | C5 | 107.7° | 107.4° |
C20 | N3 | HN3 | 125.2° | 124.9° |
C1 | C20 | C5 | 119.9° | 119.4° |
C20 | C1 | C2 | 120.0° | 119.9° |
C20 | C1 | CL2 | 119.9° | 120.0° |
C20 | C5 | C4 | 120.4° | 120.0° |
C5 | C4 | C3 | 119.6° | 119.7° |
C5 | C4 | H4 | 120.2° | 120.2° |
C3 | C4 | H4 | 120.2° | 120.2° |
C4 | C3 | C2 | 120.1° | 120.4° |
C4 | C3 | H3 | 119.9° | 119.8° |
C2 | C3 | H3 | 120.0° | 119.8° |
C3 | C2 | C1 | 120.0° | 120.6° |
C3 | C2 | H2 | 120.0° | 119.7° |
C1 | C2 | H2 | 120.0° | 119.7° |
C2 | C1 | CL2 | 120.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C16 | C17 | C15 | 179.4° | 179.8° |
CL1 | C16 | C15 | C14 | 179.3° | 180.0° |
CL1 | C16 | C15 | H15 | 0.7° | 0.1° |
CL1 | C16 | C17 | C12 | 179.2° | 179.7° |
CL1 | C16 | C17 | N2 | 1.8° | 0.4° |
C17 | C16 | C15 | C14 | 0.1° | 0.2° |
C17 | C16 | C15 | H15 | 179.9° | 179.7° |
C16 | C17 | C12 | C13 | 0.2° | 0.5° |
C16 | C17 | C12 | C11 | 179.2° | 179.7° |
C16 | C17 | C12 | N2 | 179.2° | 179.5° |
C16 | C17 | N2 | C18 | 179.0° | 179.4° |
C16 | C17 | N2 | HN2 | 1.0° | 0.7° |
C16 | C15 | C14 | H15 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 0.0° | 0.1° |
C16 | C15 | C14 | H14 | 180.0° | 180.0° |
C15 | C16 | C17 | C12 | 0.2° | 0.5° |
C15 | C16 | C17 | N2 | 178.7° | 179.8° |
C15 | C14 | C13 | H14 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 0.0° | 0.0° |
C15 | C14 | C13 | H13 | 180.0° | 179.9° |
H15 | C15 | C14 | C13 | 180.0° | 180.0° |
H15 | C15 | C14 | H14 | 0.0° | 0.1° |
C14 | C13 | C12 | H13 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 178.7° | 180.0° |
C14 | C13 | C12 | C17 | 0.1° | 0.3° |
H14 | C14 | C13 | C12 | 180.0° | 179.9° |
H14 | C14 | C13 | H13 | 0.0° | 0.0° |
C13 | C12 | C11 | C17 | 178.8° | 179.8° |
C13 | C12 | C17 | N2 | 179.0° | 180.0° |
C13 | C12 | C11 | C18 | 178.7° | 179.9° |
C13 | C12 | C11 | C10 | 1.7° | 0.2° |
H13 | C13 | C12 | C11 | 1.3° | 0.0° |
H13 | C13 | C12 | C17 | 179.9° | 179.8° |
C11 | C12 | C17 | N2 | 0.0° | 0.2° |
C12 | C11 | C18 | N2 | 0.1° | 0.3° |
C12 | C11 | C18 | C10 | 179.5° | 179.7° |
C12 | C11 | C18 | H18 | 179.9° | 179.9° |
C12 | C11 | C10 | C7 | 131.2° | 90.1° |
C12 | C11 | C10 | C9 | 48.3° | 89.7° |
C12 | C17 | N2 | C18 | 0.0° | 0.0° |
C17 | C12 | C11 | C18 | 0.0° | 0.3° |
C17 | C12 | C11 | C10 | 179.5° | 180.0° |
C12 | C17 | N2 | HN2 | 179.9° | 180.0° |
C17 | N2 | C18 | HN2 | 180.0° | 180.0° |
C17 | N2 | C18 | C11 | 0.1° | 0.2° |
C17 | N2 | C18 | H18 | 179.9° | 180.0° |
N2 | C18 | C11 | H18 | 180.0° | 179.7° |
N2 | C18 | C11 | C10 | 179.5° | 180.0° |
C18 | C11 | C10 | C7 | 49.4° | 90.3° |
C18 | C11 | C10 | C9 | 131.1° | 90.0° |
C11 | C18 | N2 | HN2 | 179.9° | 179.7° |
H18 | C18 | C11 | C10 | 0.6° | 0.2° |
H18 | C18 | N2 | HN2 | 0.1° | 0.0° |
C11 | C10 | C7 | C9 | 179.6° | 179.8° |
C11 | C10 | C9 | N1 | 178.6° | 179.9° |
C11 | C10 | C9 | C26 | 6.1° | 0.1° |
C11 | C10 | C7 | C8 | 178.7° | 179.8° |
C11 | C10 | C7 | C6 | 0.6° | 0.3° |
C7 | C10 | C9 | N1 | 1.0° | 0.3° |
C7 | C10 | C9 | C26 | 174.3° | 179.7° |
C10 | C7 | C8 | N1 | 0.5° | 0.4° |
C10 | C7 | C8 | C29 | 178.5° | 179.9° |
C10 | C7 | C8 | C6 | 178.0° | 179.5° |
C10 | C7 | C6 | C5 | 122.4° | 89.1° |
C10 | C7 | C6 | C19 | 56.1° | 90.5° |
C10 | C9 | N1 | C26 | 175.4° | 180.0° |
C10 | C9 | C26 | O28 | 177.6° | 0.1° |
C10 | C9 | C26 | O27 | 3.4° | 180.0° |
C10 | C9 | N1 | C8 | 0.7° | 0.0° |
C9 | C10 | C7 | C8 | 0.9° | 0.4° |
C9 | C10 | C7 | C6 | 178.9° | 179.9° |
C10 | C9 | N1 | HN1 | 179.3° | 180.0° |
N1 | C9 | C26 | O28 | 7.7° | 179.9° |
N1 | C9 | C26 | O27 | 171.2° | 0.0° |
C9 | N1 | C8 | HN1 | 180.0° | 180.0° |
C9 | N1 | C8 | C29 | 179.1° | 180.0° |
C9 | N1 | C8 | C7 | 0.1° | 0.3° |
C9 | C26 | O28 | O27 | 178.9° | 179.9° |
C9 | C26 | O27 | HO27 | 178.9° | 179.9° |
C26 | C9 | N1 | C8 | 174.8° | 180.0° |
C26 | C9 | N1 | HN1 | 5.2° | 0.0° |
O28 | C26 | O27 | HO27 | 0.0° | 0.0° |
N1 | C8 | C29 | C7 | 178.9° | 179.6° |
N1 | C8 | C29 | O30 | 0.7° | 180.0° |
N1 | C8 | C29 | O32 | 179.1° | 0.0° |
N1 | C8 | C7 | C6 | 178.5° | 179.9° |
C8 | C29 | O30 | O32 | 179.8° | 180.0° |
C8 | C29 | O32 | HO32 | 179.9° | 180.0° |
C29 | C8 | C7 | C6 | 0.5° | 0.4° |
C29 | C8 | N1 | HN1 | 0.9° | 0.0° |
C7 | C8 | C29 | O30 | 179.6° | 0.3° |
C7 | C8 | C29 | O32 | 0.3° | 179.6° |
C8 | C7 | C6 | C5 | 60.0° | 90.3° |
C8 | C7 | C6 | C19 | 121.5° | 90.1° |
C7 | C8 | N1 | HN1 | 179.9° | 179.7° |
O30 | C29 | O32 | HO32 | 0.0° | 0.1° |
C7 | C6 | C5 | C19 | 178.8° | 179.7° |
C7 | C6 | C19 | N3 | 178.4° | 180.0° |
C7 | C6 | C19 | H19 | 1.6° | 0.1° |
C7 | C6 | C5 | C20 | 178.4° | 179.8° |
C7 | C6 | C5 | C4 | 0.4° | 0.0° |
C5 | C6 | C19 | N3 | 0.3° | 0.3° |
C5 | C6 | C19 | H19 | 179.7° | 179.8° |
C6 | C5 | C20 | N3 | 0.3° | 0.5° |
C6 | C5 | C20 | C1 | 179.0° | 179.9° |
C6 | C5 | C20 | C4 | 179.0° | 179.8° |
C6 | C5 | C4 | C3 | 178.7° | 180.0° |
C6 | C5 | C4 | H4 | 1.3° | 0.0° |
C6 | C19 | N3 | H19 | 180.0° | 179.9° |
C6 | C19 | N3 | C20 | 0.1° | 0.0° |
C19 | C6 | C5 | C20 | 0.4° | 0.5° |
C19 | C6 | C5 | C4 | 179.2° | 179.7° |
C6 | C19 | N3 | HN3 | 179.9° | 179.9° |
C19 | N3 | C20 | HN3 | 180.0° | 179.9° |
C19 | N3 | C20 | C1 | 179.1° | 179.9° |
C19 | N3 | C20 | C5 | 0.1° | 0.3° |
H19 | C19 | N3 | C20 | 179.9° | 179.9° |
H19 | C19 | N3 | HN3 | 0.1° | 0.0° |
N3 | C20 | C1 | C5 | 179.1° | 179.5° |
N3 | C20 | C5 | C4 | 179.3° | 179.7° |
N3 | C20 | C1 | C2 | 179.2° | 179.2° |
N3 | C20 | C1 | CL2 | 0.1° | 0.2° |
C1 | C20 | C5 | C4 | 0.0° | 0.0° |
C20 | C1 | C2 | C3 | 0.1° | 0.6° |
C20 | C1 | C2 | CL2 | 179.1° | 179.4° |
C20 | C1 | C2 | H2 | 179.9° | 179.8° |
C1 | C20 | N3 | HN3 | 0.9° | 0.2° |
C20 | C5 | C4 | C3 | 0.1° | 0.2° |
C20 | C5 | C4 | H4 | 179.9° | 179.8° |
C5 | C20 | C1 | C2 | 0.1° | 0.4° |
C5 | C20 | C1 | CL2 | 179.0° | 179.8° |
C5 | C20 | N3 | HN3 | 179.9° | 179.8° |
C5 | C4 | C3 | H4 | 180.0° | 180.0° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | H3 | 179.9° | 180.0° |
C4 | C3 | C2 | H3 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 0.0° | 0.4° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
H4 | C4 | C3 | C2 | 179.9° | 180.0° |
H4 | C4 | C3 | H3 | 0.1° | 0.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.6° |
C3 | C2 | C1 | CL2 | 179.0° | 180.0° |
H3 | C3 | C2 | C1 | 179.9° | 179.6° |
H3 | C3 | C2 | H2 | 0.0° | 0.0° |
H2 | C2 | C1 | CL2 | 1.0° | 0.4° |