2K9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C9 | doub | 1.22Å | 1.25Å | |
N3 | C10 | sing | 1.33Å | 1.37Å | Aromatic |
N3 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
C9 | C5 | sing | 1.47Å | 1.51Å | |
C9 | N2 | sing | 1.35Å | 1.36Å | |
C10 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
C5 | N1 | sing | 1.37Å | 1.34Å | Aromatic |
N2 | C2 | doub | 1.31Å | 1.35Å | |
N1 | C6 | sing | 1.36Å | 1.33Å | Aromatic |
N1 | C1 | sing | 1.40Å | 1.34Å | |
C2 | C1 | sing | 1.47Å | 1.48Å | |
C2 | C4 | sing | 1.49Å | 1.37Å | |
C1 | C3 | doub | 1.36Å | 1.46Å | |
C4 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
C8 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C7 | sing | 1.47Å | 1.47Å | |
C7 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C12 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
C11 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | C13 | sing | 1.48Å | 1.49Å | |
C13 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C9 | C5 | 119.2° | 119.8° |
O1 | C9 | N2 | 120.3° | 119.8° |
C10 | N3 | C5 | 108.7° | 109.2° |
N3 | C10 | C6 | 109.0° | 108.4° |
N3 | C10 | H1 | 125.5° | 125.8° |
N3 | C5 | C9 | 134.8° | 132.7° |
N3 | C5 | N1 | 104.2° | 108.1° |
C5 | C9 | N2 | 120.5° | 120.4° |
C9 | C5 | N1 | 121.0° | 119.2° |
C9 | N2 | C2 | 116.6° | 121.5° |
C10 | C6 | N1 | 102.8° | 107.0° |
C6 | C10 | H1 | 125.5° | 125.8° |
C10 | C6 | H2 | 128.6° | 126.5° |
C5 | N1 | C6 | 115.2° | 107.3° |
C5 | N1 | C1 | 118.9° | 119.2° |
N2 | C2 | C1 | 123.3° | 120.6° |
N2 | C2 | C4 | 130.6° | 132.7° |
C6 | N1 | C1 | 125.9° | 133.6° |
N1 | C6 | H2 | 128.6° | 126.5° |
N1 | C1 | C2 | 119.8° | 119.1° |
N1 | C1 | C3 | 129.1° | 132.3° |
C1 | C2 | C4 | 106.1° | 106.7° |
C2 | C1 | C3 | 111.0° | 108.6° |
C2 | C4 | C8 | 128.0° | 133.3° |
C2 | C4 | C7 | 109.5° | 106.6° |
C1 | C3 | C7 | 100.3° | 109.8° |
C1 | C3 | H6 | 129.9° | 125.1° |
C8 | C4 | C7 | 122.5° | 120.1° |
C4 | C8 | C12 | 117.7° | 120.1° |
C4 | C8 | H3 | 121.1° | 119.9° |
C4 | C7 | C3 | 113.0° | 108.2° |
C4 | C7 | C11 | 119.9° | 119.2° |
C8 | C12 | C14 | 120.7° | 120.6° |
C12 | C8 | H3 | 121.1° | 119.9° |
C8 | C12 | H4 | 119.6° | 119.7° |
C3 | C7 | C11 | 127.0° | 132.5° |
C7 | C3 | H6 | 129.8° | 125.1° |
C7 | C11 | C14 | 118.3° | 119.6° |
C7 | C11 | C13 | 122.8° | 120.2° |
C12 | C14 | C11 | 120.9° | 120.4° |
C14 | C12 | H4 | 119.6° | 119.7° |
C12 | C14 | H5 | 119.6° | 119.8° |
C14 | C11 | C13 | 118.8° | 120.2° |
C11 | C14 | H5 | 119.6° | 119.8° |
C11 | C13 | C15 | 124.0° | 120.2° |
C11 | C13 | C16 | 116.7° | 120.1° |
C15 | C13 | C16 | 119.3° | 119.7° |
C13 | C15 | C17 | 118.9° | 119.9° |
C13 | C15 | H13 | 120.5° | 120.0° |
C13 | C16 | C18 | 121.8° | 119.9° |
C13 | C16 | H7 | 119.1° | 120.1° |
C15 | C17 | C19 | 121.4° | 120.1° |
C15 | C17 | H11 | 119.3° | 120.0° |
C17 | C15 | H13 | 120.5° | 120.1° |
C16 | C18 | C19 | 118.9° | 120.1° |
C18 | C16 | H7 | 119.1° | 120.1° |
C16 | C18 | H9 | 120.6° | 119.9° |
C17 | C19 | C18 | 119.7° | 120.3° |
C17 | C19 | H10 | 120.1° | 119.9° |
C19 | C17 | H11 | 119.3° | 119.9° |
C19 | C18 | H9 | 120.6° | 119.9° |
C18 | C19 | H10 | 120.1° | 119.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C9 | C5 | N3 | 0.1° | 0.0° |
O1 | C9 | C5 | N2 | 179.9° | 179.6° |
O1 | C9 | C5 | N1 | 179.8° | 180.0° |
O1 | C9 | N2 | C2 | 179.6° | 179.6° |
C10 | N3 | C5 | C9 | 179.9° | 180.0° |
N3 | C10 | C6 | H1 | 180.0° | 180.0° |
C10 | N3 | C5 | N1 | 0.1° | 0.0° |
N3 | C10 | C6 | N1 | 0.3° | 0.0° |
N3 | C10 | C6 | H2 | 179.7° | 180.0° |
N3 | C5 | C9 | N1 | 179.7° | 180.0° |
N3 | C5 | C9 | N2 | 179.8° | 179.7° |
C5 | N3 | C10 | C6 | 0.3° | 0.0° |
N3 | C5 | N1 | C6 | 0.1° | 0.0° |
N3 | C5 | N1 | C1 | 179.4° | 180.0° |
C5 | N3 | C10 | H1 | 179.7° | 180.0° |
C5 | C9 | N2 | C2 | 0.3° | 0.7° |
C9 | C5 | N1 | C6 | 179.7° | 180.0° |
C9 | C5 | N1 | C1 | 0.4° | 0.0° |
N2 | C9 | C5 | N1 | 0.1° | 0.3° |
C9 | N2 | C2 | C1 | 0.1° | 0.7° |
C9 | N2 | C2 | C4 | 180.0° | 180.0° |
C10 | C6 | N1 | C5 | 0.2° | 0.0° |
C10 | C6 | N1 | H2 | 180.0° | 180.0° |
C10 | C6 | N1 | C1 | 179.5° | 179.9° |
C5 | N1 | C6 | C1 | 179.2° | 179.9° |
C5 | N1 | C1 | C2 | 0.8° | 0.0° |
C5 | N1 | C1 | C3 | 179.9° | 180.0° |
C5 | N1 | C6 | H2 | 179.7° | 180.0° |
N2 | C2 | C1 | N1 | 0.6° | 0.3° |
N2 | C2 | C1 | C4 | 179.9° | 179.4° |
N2 | C2 | C1 | C3 | 180.0° | 179.6° |
N2 | C2 | C4 | C8 | 0.1° | 0.1° |
N2 | C2 | C4 | C7 | 179.8° | 180.0° |
C6 | N1 | C1 | C2 | 180.0° | 180.0° |
C6 | N1 | C1 | C3 | 0.9° | 0.1° |
N1 | C6 | C10 | H1 | 179.7° | 180.0° |
N1 | C1 | C2 | C3 | 179.3° | 179.9° |
N1 | C1 | C2 | C4 | 179.4° | 179.8° |
N1 | C1 | C3 | C7 | 179.1° | 179.7° |
C1 | N1 | C6 | H2 | 0.5° | 0.0° |
N1 | C1 | C3 | H6 | 0.8° | 0.1° |
C1 | C2 | C4 | C8 | 180.0° | 179.4° |
C1 | C2 | C4 | C7 | 0.3° | 0.7° |
C2 | C1 | C3 | C7 | 0.1° | 0.4° |
C2 | C1 | C3 | H6 | 179.9° | 180.0° |
C4 | C2 | C1 | C3 | 0.1° | 0.2° |
C2 | C4 | C8 | C7 | 179.7° | 179.9° |
C2 | C4 | C8 | C12 | 179.7° | 180.0° |
C2 | C4 | C7 | C3 | 0.4° | 0.9° |
C2 | C4 | C7 | C11 | 179.8° | 180.0° |
C2 | C4 | C8 | H3 | 0.2° | 0.1° |
C1 | C3 | C7 | C4 | 0.3° | 0.8° |
C1 | C3 | C7 | H6 | 180.0° | 179.6° |
C1 | C3 | C7 | C11 | 179.6° | 179.8° |
C4 | C8 | C12 | H3 | 180.0° | 180.0° |
C8 | C4 | C7 | C3 | 179.9° | 179.2° |
C8 | C4 | C7 | C11 | 0.5° | 0.1° |
C4 | C8 | C12 | C14 | 0.1° | 0.0° |
C4 | C8 | C12 | H4 | 179.9° | 179.9° |
C7 | C4 | C8 | C12 | 0.1° | 0.0° |
C4 | C7 | C3 | C11 | 179.3° | 179.0° |
C4 | C7 | C11 | C14 | 1.0° | 0.0° |
C4 | C7 | C11 | C13 | 178.0° | 179.9° |
C7 | C4 | C8 | H3 | 179.9° | 180.0° |
C4 | C7 | C3 | H6 | 179.7° | 179.6° |
C8 | C12 | C14 | H4 | 180.0° | 179.9° |
C8 | C12 | C14 | C11 | 0.6° | 0.1° |
C8 | C12 | C14 | H5 | 179.4° | 180.0° |
C3 | C7 | C11 | C14 | 179.8° | 178.9° |
C3 | C7 | C11 | C13 | 2.8° | 1.0° |
C7 | C11 | C14 | C12 | 1.0° | 0.0° |
C7 | C11 | C14 | C13 | 177.1° | 179.9° |
C7 | C11 | C13 | C15 | 53.9° | 130.0° |
C7 | C11 | C13 | C16 | 124.1° | 49.8° |
C7 | C11 | C14 | H5 | 179.0° | 180.0° |
C11 | C7 | C3 | H6 | 0.4° | 0.6° |
C12 | C14 | C11 | H5 | 180.0° | 179.9° |
C12 | C14 | C11 | C13 | 178.1° | 179.9° |
C14 | C12 | C8 | H3 | 179.9° | 179.9° |
C14 | C11 | C13 | C15 | 129.1° | 49.9° |
C14 | C11 | C13 | C16 | 52.9° | 130.3° |
C11 | C14 | C12 | H4 | 179.4° | 180.0° |
C11 | C13 | C15 | C16 | 178.0° | 179.8° |
C11 | C13 | C15 | C17 | 178.8° | 179.7° |
C11 | C13 | C16 | C18 | 179.2° | 180.0° |
C13 | C11 | C14 | H5 | 1.9° | 0.1° |
C11 | C13 | C16 | H7 | 0.8° | 0.1° |
C11 | C13 | C15 | H13 | 1.2° | 0.1° |
C13 | C15 | C17 | H13 | 180.0° | 179.8° |
C15 | C13 | C16 | C18 | 1.1° | 0.2° |
C13 | C15 | C17 | C19 | 0.2° | 0.5° |
C15 | C13 | C16 | H7 | 178.9° | 179.8° |
C13 | C15 | C17 | H11 | 179.8° | 179.7° |
C16 | C13 | C15 | C17 | 0.8° | 0.5° |
C13 | C16 | C18 | H7 | 180.0° | 180.0° |
C13 | C16 | C18 | C19 | 0.7° | 0.0° |
C13 | C16 | C18 | H9 | 179.3° | 179.9° |
C16 | C13 | C15 | H13 | 179.2° | 179.8° |
C15 | C17 | C19 | H11 | 180.0° | 179.8° |
C15 | C17 | C19 | C18 | 0.2° | 0.3° |
C15 | C17 | C19 | H10 | 179.8° | 179.7° |
C16 | C18 | C19 | C17 | 0.0° | 0.0° |
C16 | C18 | C19 | H9 | 180.0° | 180.0° |
C16 | C18 | C19 | H10 | 180.0° | 180.0° |
C17 | C19 | C18 | H10 | 180.0° | 180.0° |
C17 | C19 | C18 | H9 | 180.0° | 180.0° |
C19 | C17 | C15 | H13 | 179.8° | 179.7° |
C19 | C18 | C16 | H7 | 179.3° | 180.0° |
C18 | C19 | C17 | H11 | 179.8° | 179.9° |
H1 | C10 | C6 | H2 | 0.3° | 0.0° |
H3 | C8 | C12 | H4 | 0.1° | 0.0° |
H4 | C12 | C14 | H5 | 0.6° | 0.1° |
H7 | C16 | C18 | H9 | 0.7° | 0.0° |
H9 | C18 | C19 | H10 | 0.0° | 0.0° |
H10 | C19 | C17 | H11 | 0.2° | 0.1° |
H11 | C17 | C15 | H13 | 0.2° | 0.1° |