BKS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N | C3 | sing | 1.40Å | 1.44Å | |
N | C6 | sing | 1.37Å | 1.38Å | Aromatic |
N | C9 | sing | 1.37Å | 1.38Å | Aromatic |
O | C11 | doub | 1.22Å | 1.23Å | |
CL | C15 | sing | 1.74Å | 1.75Å | |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | C9 | sing | 1.34Å | 1.36Å | |
N1 | C10 | doub | 1.30Å | 1.31Å | |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
N2 | C10 | sing | 1.36Å | 1.36Å | |
N2 | C11 | sing | 1.35Å | 1.39Å | |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
C7 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
C7 | C12 | sing | 1.48Å | 1.48Å | |
C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
C8 | C11 | sing | 1.41Å | 1.44Å | |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C | H | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C | C5 | 119.9° | 120.2° |
C | C1 | C2 | 120.4° | 120.0° |
C1 | C | H | 120.0° | 119.9° |
C | C1 | H1 | 119.8° | 120.0° |
C | C5 | C4 | 120.4° | 120.0° |
C5 | C | H | 120.0° | 119.9° |
C | C5 | H5 | 119.8° | 120.0° |
C3 | N | C6 | 124.6° | 124.8° |
C3 | N | C9 | 126.9° | 124.9° |
N | C3 | C2 | 119.7° | 120.1° |
N | C3 | C4 | 120.3° | 120.1° |
C6 | N | C9 | 108.6° | 110.3° |
N | C6 | C7 | 110.6° | 109.4° |
N | C6 | H6 | 124.7° | 125.3° |
N | C9 | N1 | 125.4° | 133.4° |
N | C9 | C8 | 107.6° | 107.5° |
O | C11 | N2 | 120.7° | 121.0° |
O | C11 | C8 | 126.2° | 120.9° |
CL | C15 | C14 | 119.1° | 119.9° |
CL | C15 | C16 | 119.1° | 119.9° |
C1 | C2 | C3 | 119.6° | 120.0° |
C2 | C1 | H1 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.2° | 120.0° |
C9 | N1 | C10 | 113.3° | 121.3° |
N1 | C9 | C8 | 127.0° | 119.0° |
N1 | C10 | N2 | 125.2° | 122.4° |
N1 | C10 | H10 | 117.4° | 118.8° |
C2 | C3 | C4 | 120.0° | 119.8° |
C3 | C2 | H2 | 120.2° | 120.0° |
C10 | N2 | C11 | 124.4° | 120.2° |
C10 | N2 | HN2 | 117.8° | 119.9° |
N2 | C10 | H10 | 117.4° | 118.8° |
N2 | C11 | C8 | 113.1° | 118.1° |
C11 | N2 | HN2 | 117.8° | 119.9° |
C3 | C4 | C5 | 119.7° | 120.0° |
C3 | C4 | H4 | 120.2° | 120.0° |
C5 | C4 | H4 | 120.2° | 120.0° |
C4 | C5 | H5 | 119.8° | 120.0° |
C6 | C7 | C8 | 106.4° | 106.5° |
C6 | C7 | C12 | 123.9° | 126.8° |
C7 | C6 | H6 | 124.7° | 125.3° |
C8 | C7 | C12 | 129.7° | 126.8° |
C7 | C8 | C9 | 106.9° | 106.3° |
C7 | C8 | C11 | 136.2° | 134.7° |
C7 | C12 | C13 | 120.7° | 120.1° |
C7 | C12 | C17 | 120.6° | 120.1° |
C9 | C8 | C11 | 116.9° | 119.0° |
C13 | C12 | C17 | 118.7° | 119.7° |
C12 | C13 | C14 | 120.9° | 119.9° |
C12 | C13 | H13 | 119.5° | 120.0° |
C12 | C17 | C16 | 120.9° | 119.9° |
C12 | C17 | H17 | 119.6° | 120.0° |
C13 | C14 | C15 | 118.9° | 120.1° |
C14 | C13 | H13 | 119.6° | 120.1° |
C13 | C14 | H14 | 120.5° | 119.9° |
C14 | C15 | C16 | 121.8° | 120.2° |
C15 | C14 | H14 | 120.6° | 120.0° |
C15 | C16 | C17 | 118.9° | 120.1° |
C15 | C16 | H16 | 120.5° | 119.9° |
C17 | C16 | H16 | 120.6° | 119.9° |
C16 | C17 | H17 | 119.6° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C | C5 | H | 180.0° | 179.7° |
C | C1 | C2 | H1 | 180.0° | 179.9° |
C | C1 | C2 | C3 | 0.1° | 0.0° |
C1 | C | C5 | C4 | 0.0° | 0.0° |
C | C1 | C2 | H2 | 179.9° | 179.9° |
C1 | C | C5 | H5 | 180.0° | 180.0° |
C5 | C | C1 | C2 | 0.1° | 0.0° |
C | C5 | C4 | C3 | 0.2° | 0.0° |
C | C5 | C4 | H5 | 180.0° | 180.0° |
C5 | C | C1 | H1 | 179.9° | 179.9° |
C | C5 | C4 | H4 | 179.8° | 180.0° |
C3 | N | C6 | C9 | 179.4° | 179.7° |
N | C3 | C2 | C1 | 177.3° | 180.0° |
C3 | N | C9 | N1 | 2.1° | 0.1° |
N | C3 | C2 | C4 | 177.6° | 180.0° |
N | C3 | C4 | C5 | 177.2° | 180.0° |
C3 | N | C6 | C7 | 179.8° | 179.9° |
C3 | N | C9 | C8 | 179.1° | 179.9° |
N | C3 | C2 | H2 | 2.7° | 0.0° |
N | C3 | C4 | H4 | 2.8° | 0.1° |
C3 | N | C6 | H6 | 0.2° | 0.1° |
C6 | N | C9 | N1 | 178.6° | 179.8° |
C6 | N | C3 | C2 | 115.7° | 50.0° |
C6 | N | C3 | C4 | 66.7° | 130.0° |
N | C6 | C7 | H6 | 180.0° | 180.0° |
N | C6 | C7 | C8 | 0.9° | 0.0° |
N | C6 | C7 | C12 | 179.4° | 180.0° |
C6 | N | C9 | C8 | 0.3° | 0.4° |
N | C9 | N1 | C8 | 178.6° | 179.8° |
N | C9 | N1 | C10 | 179.3° | 180.0° |
C9 | N | C3 | C2 | 63.6° | 129.7° |
C9 | N | C3 | C4 | 114.0° | 50.4° |
C9 | N | C6 | C7 | 0.4° | 0.3° |
N | C9 | C8 | C7 | 0.8° | 0.4° |
N | C9 | C8 | C11 | 178.8° | 179.8° |
C9 | N | C6 | H6 | 179.6° | 179.8° |
O | C11 | N2 | C10 | 177.8° | 179.1° |
O | C11 | N2 | C8 | 178.2° | 180.0° |
O | C11 | C8 | C7 | 3.4° | 0.1° |
O | C11 | C8 | C9 | 176.1° | 179.7° |
O | C11 | N2 | HN2 | 2.1° | 0.3° |
CL | C15 | C14 | C13 | 179.4° | 180.0° |
CL | C15 | C14 | C16 | 179.8° | 180.0° |
CL | C15 | C16 | C17 | 179.8° | 179.8° |
CL | C15 | C14 | H14 | 0.6° | 0.0° |
CL | C15 | C16 | H16 | 0.2° | 0.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.3° | 0.0° |
C2 | C1 | C | H | 179.9° | 179.8° |
C9 | N1 | C10 | N2 | 1.3° | 0.8° |
N1 | C9 | C8 | C7 | 178.0° | 179.8° |
N1 | C9 | C8 | C11 | 2.4° | 0.1° |
C9 | N1 | C10 | H10 | 178.7° | 180.0° |
N1 | C10 | N2 | H10 | 180.0° | 179.2° |
N1 | C10 | N2 | C11 | 1.5° | 1.2° |
C10 | N1 | C9 | C8 | 0.7° | 0.2° |
N1 | C10 | N2 | HN2 | 178.5° | 180.0° |
C2 | C3 | C4 | C5 | 0.4° | 0.0° |
C3 | C2 | C1 | H1 | 179.9° | 179.9° |
C2 | C3 | C4 | H4 | 179.7° | 179.9° |
C10 | N2 | C11 | HN2 | 180.0° | 178.8° |
C10 | N2 | C11 | C8 | 0.3° | 0.9° |
N2 | C11 | C8 | C7 | 178.5° | 180.0° |
N2 | C11 | C8 | C9 | 2.0° | 0.3° |
C11 | N2 | C10 | H10 | 178.5° | 179.7° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C4 | C3 | C2 | H2 | 179.7° | 180.0° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C5 | C | H | 180.0° | 179.7° |
C6 | C7 | C8 | C12 | 179.7° | 180.0° |
C6 | C7 | C8 | C9 | 1.0° | 0.2° |
C6 | C7 | C8 | C11 | 178.5° | 180.0° |
C6 | C7 | C12 | C13 | 143.1° | 50.0° |
C6 | C7 | C12 | C17 | 37.4° | 129.7° |
C7 | C8 | C9 | C11 | 179.6° | 179.8° |
C8 | C7 | C12 | C13 | 37.3° | 130.1° |
C8 | C7 | C12 | C17 | 142.2° | 50.2° |
C8 | C7 | C6 | H6 | 179.1° | 180.0° |
C12 | C7 | C8 | C9 | 179.3° | 179.8° |
C12 | C7 | C8 | C11 | 1.2° | 0.0° |
C7 | C12 | C13 | C17 | 179.5° | 179.7° |
C7 | C12 | C13 | C14 | 179.3° | 180.0° |
C7 | C12 | C17 | C16 | 178.9° | 179.7° |
C12 | C7 | C6 | H6 | 0.6° | 0.0° |
C7 | C12 | C13 | H13 | 0.7° | 0.1° |
C7 | C12 | C17 | H17 | 1.1° | 0.0° |
C8 | C11 | N2 | HN2 | 179.7° | 179.7° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.5° | 0.0° |
C13 | C12 | C17 | C16 | 0.6° | 0.6° |
C12 | C13 | C14 | H14 | 179.5° | 180.0° |
C13 | C12 | C17 | H17 | 179.4° | 179.7° |
C17 | C12 | C13 | C14 | 0.2° | 0.3° |
C12 | C17 | C16 | C15 | 0.3° | 0.5° |
C12 | C17 | C16 | H17 | 180.0° | 179.7° |
C17 | C12 | C13 | H13 | 179.8° | 179.8° |
C12 | C17 | C16 | H16 | 179.7° | 179.7° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.9° | 0.0° |
C14 | C15 | C16 | C17 | 0.5° | 0.2° |
C15 | C14 | C13 | H13 | 179.5° | 179.9° |
C14 | C15 | C16 | H16 | 179.5° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.8° |
C16 | C15 | C14 | H14 | 179.1° | 180.0° |
C15 | C16 | C17 | H17 | 179.7° | 179.7° |
H | C | C1 | H1 | 0.1° | 0.3° |
H | C | C5 | H5 | 0.0° | 0.3° |
H1 | C1 | C2 | H2 | 0.1° | 0.0° |
HN2 | N2 | C10 | H10 | 1.5° | 0.8° |
H4 | C4 | C5 | H5 | 0.2° | 0.1° |
H13 | C13 | C14 | H14 | 0.5° | 0.1° |
H16 | C16 | C17 | H17 | 0.3° | 0.1° |