C3J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C16 | N15 | sing | 1.47Å | 1.49Å | |
C18 | C19 | sing | 1.51Å | 1.51Å | |
N15 | C12 | sing | 1.40Å | 1.41Å | |
N15 | C20 | sing | 1.40Å | 1.40Å | |
C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
C9 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
C10 | C5 | sing | 1.47Å | 1.49Å | Aromatic |
N7 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
C5 | C3 | sing | 1.47Å | 1.43Å | |
C3 | N2 | sing | 1.35Å | 1.35Å | |
C3 | O4 | doub | 1.22Å | 1.24Å | |
N2 | C1 | sing | 1.47Å | 1.48Å | |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
C23 | C25 | sing | 1.48Å | 1.50Å | |
C22 | C31 | sing | 1.51Å | 1.50Å | |
C29 | C25 | doub | 1.36Å | 1.38Å | Aromatic |
C29 | N28 | sing | 1.35Å | 1.36Å | Aromatic |
C25 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
F33 | C31 | sing | 1.40Å | 1.37Å | |
C31 | F32 | sing | 1.40Å | 1.39Å | |
N28 | C30 | sing | 1.47Å | 1.46Å | |
N28 | N27 | sing | 1.40Å | 1.36Å | Aromatic |
C26 | N27 | doub | 1.31Å | 1.30Å | Aromatic |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
N2 | H5 | sing | 0.97Å | 1.00Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C26 | H17 | sing | 1.08Å | 1.08Å | |
C29 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å | |
N7 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 112.5° | 108.9° |
C17 | C16 | N15 | 112.1° | 107.8° |
C17 | C16 | H9 | 108.8° | 109.8° |
C17 | C16 | H10 | 108.8° | 109.9° |
C16 | C17 | H11 | 108.7° | 109.6° |
C16 | C17 | H12 | 108.7° | 109.6° |
C17 | C18 | C19 | 112.2° | 110.5° |
C18 | C17 | H11 | 108.7° | 109.6° |
C18 | C17 | H12 | 108.7° | 109.6° |
C17 | C18 | H13 | 108.8° | 109.3° |
C17 | C18 | H14 | 108.8° | 109.2° |
C16 | N15 | C12 | 116.7° | 120.5° |
C16 | N15 | C20 | 121.3° | 119.0° |
N15 | C16 | H9 | 108.8° | 109.8° |
N15 | C16 | H10 | 108.8° | 109.8° |
C18 | C19 | C20 | 123.5° | 121.5° |
C18 | C19 | C24 | 116.8° | 118.8° |
C19 | C18 | H13 | 108.8° | 109.3° |
C19 | C18 | H14 | 108.8° | 109.3° |
C12 | N15 | C20 | 121.3° | 120.5° |
N15 | C12 | C13 | 120.1° | 119.9° |
N15 | C12 | C11 | 116.8° | 119.9° |
N15 | C20 | C19 | 119.6° | 120.8° |
N15 | C20 | C21 | 119.5° | 119.0° |
C13 | C12 | C11 | 123.2° | 120.2° |
C12 | C13 | C14 | 121.6° | 120.5° |
C12 | C13 | H4 | 119.2° | 119.7° |
C12 | C11 | C10 | 116.5° | 119.6° |
C12 | C11 | H3 | 121.7° | 120.2° |
C13 | C14 | C9 | 114.5° | 120.1° |
C13 | C14 | H1 | 122.8° | 119.9° |
C14 | C13 | H4 | 119.2° | 119.8° |
C14 | C9 | C10 | 125.5° | 119.5° |
C14 | C9 | N7 | 128.2° | 133.1° |
C9 | C14 | H1 | 122.8° | 120.0° |
C11 | C10 | C9 | 118.6° | 120.2° |
C11 | C10 | C5 | 136.6° | 133.9° |
C10 | C11 | H3 | 121.7° | 120.3° |
C10 | C9 | N7 | 106.2° | 107.4° |
C9 | C10 | C5 | 104.8° | 105.9° |
C9 | N7 | C6 | 113.9° | 110.4° |
C9 | N7 | H23 | 123.0° | 124.7° |
C10 | C5 | C6 | 108.0° | 106.5° |
C10 | C5 | C3 | 129.5° | 126.7° |
N7 | C6 | C5 | 107.1° | 109.8° |
N7 | C6 | H2 | 126.4° | 125.1° |
C6 | N7 | H23 | 123.1° | 124.9° |
C6 | C5 | C3 | 122.4° | 126.8° |
C5 | C6 | H2 | 126.4° | 125.1° |
C5 | C3 | N2 | 118.0° | 120.0° |
C5 | C3 | O4 | 118.2° | 120.0° |
N2 | C3 | O4 | 123.4° | 120.0° |
C3 | N2 | C1 | 121.8° | 120.0° |
C3 | N2 | H5 | 119.1° | 120.0° |
C1 | N2 | H5 | 119.1° | 120.0° |
N2 | C1 | H6 | 109.5° | 109.5° |
N2 | C1 | H7 | 109.5° | 109.4° |
N2 | C1 | H8 | 109.5° | 109.4° |
C20 | C19 | C24 | 119.7° | 119.7° |
C19 | C20 | C21 | 120.8° | 120.2° |
C19 | C24 | C23 | 120.8° | 120.2° |
C19 | C24 | H16 | 119.6° | 119.9° |
C20 | C21 | C22 | 119.4° | 120.2° |
C20 | C21 | H15 | 120.3° | 119.9° |
C24 | C23 | C22 | 118.9° | 119.9° |
C24 | C23 | C25 | 117.6° | 120.0° |
C23 | C24 | H16 | 119.6° | 119.9° |
C21 | C22 | C23 | 120.3° | 119.7° |
C21 | C22 | C31 | 118.2° | 120.1° |
C22 | C21 | H15 | 120.3° | 119.9° |
C22 | C23 | C25 | 123.4° | 120.0° |
C23 | C22 | C31 | 121.4° | 120.2° |
C23 | C25 | C29 | 128.1° | 126.2° |
C23 | C25 | C26 | 125.9° | 126.2° |
C22 | C31 | F33 | 108.4° | 109.5° |
C22 | C31 | F32 | 111.1° | 109.5° |
C22 | C31 | H22 | 109.9° | 109.4° |
C25 | C29 | N28 | 106.7° | 107.6° |
C29 | C25 | C26 | 105.9° | 107.6° |
C25 | C29 | H18 | 126.7° | 126.2° |
C29 | N28 | C30 | 130.1° | 125.9° |
C29 | N28 | N27 | 109.7° | 108.2° |
N28 | C29 | H18 | 126.7° | 126.2° |
C25 | C26 | N27 | 109.8° | 108.1° |
C25 | C26 | H17 | 125.1° | 126.0° |
F33 | C31 | F32 | 104.3° | 109.5° |
F33 | C31 | H22 | 111.7° | 109.4° |
F32 | C31 | H22 | 111.4° | 109.5° |
C30 | N28 | N27 | 120.2° | 125.9° |
N28 | C30 | H19 | 109.5° | 109.5° |
N28 | C30 | H20 | 109.5° | 109.5° |
N28 | C30 | H21 | 109.4° | 109.4° |
N28 | N27 | C26 | 108.0° | 108.5° |
N27 | C26 | H17 | 125.1° | 125.9° |
H6 | C1 | H7 | 109.4° | 109.5° |
H6 | C1 | H8 | 109.5° | 109.5° |
H7 | C1 | H8 | 109.4° | 109.5° |
H9 | C16 | H10 | 109.5° | 109.8° |
H11 | C17 | H12 | 109.5° | 109.6° |
H13 | C18 | H14 | 109.5° | 109.2° |
H19 | C30 | H20 | 109.4° | 109.5° |
H19 | C30 | H21 | 109.5° | 109.4° |
H20 | C30 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H11 | 120.4° | 119.8° |
C16 | C17 | C18 | H12 | 120.4° | 119.9° |
C17 | C16 | N15 | H9 | 120.4° | 119.5° |
C17 | C16 | N15 | H10 | 120.4° | 119.6° |
C16 | C17 | C18 | C19 | 41.6° | 51.3° |
C17 | C16 | N15 | C12 | 157.0° | 135.3° |
C17 | C16 | N15 | C20 | 32.4° | 44.7° |
C17 | C16 | H9 | H10 | 118.8° | 120.9° |
C16 | C17 | H11 | H12 | 118.6° | 120.3° |
C16 | C17 | C18 | H13 | 162.0° | 171.6° |
C16 | C17 | C18 | H14 | 78.8° | 68.9° |
C18 | C17 | C16 | N15 | 49.7° | 63.2° |
C17 | C18 | C19 | H13 | 120.4° | 120.3° |
C17 | C18 | C19 | H14 | 120.4° | 120.2° |
C17 | C18 | C19 | C20 | 15.8° | 20.6° |
C17 | C18 | C19 | C24 | 163.0° | 159.4° |
C18 | C17 | C16 | H9 | 70.6° | 56.3° |
C18 | C17 | C16 | H10 | 170.1° | 177.1° |
C18 | C17 | H11 | H12 | 118.6° | 120.3° |
C17 | C18 | H13 | H14 | 118.7° | 119.4° |
C16 | N15 | C12 | C20 | 170.6° | 180.0° |
C16 | N15 | C12 | C13 | 114.5° | 112.4° |
C16 | N15 | C12 | C11 | 65.5° | 67.1° |
C16 | N15 | C20 | C19 | 5.7° | 13.5° |
C16 | N15 | C20 | C21 | 171.1° | 166.7° |
N15 | C16 | H9 | H10 | 118.8° | 120.8° |
N15 | C16 | C17 | H11 | 70.7° | 56.6° |
N15 | C16 | C17 | H12 | 170.2° | 176.9° |
C18 | C19 | C20 | N15 | 3.0° | 0.4° |
C18 | C19 | C20 | C24 | 178.8° | 180.0° |
C18 | C19 | C20 | C21 | 179.7° | 179.8° |
C18 | C19 | C24 | C23 | 180.0° | 179.9° |
C19 | C18 | C17 | H11 | 78.8° | 68.5° |
C19 | C18 | C17 | H12 | 162.1° | 171.2° |
C19 | C18 | H13 | H14 | 118.7° | 119.5° |
C18 | C19 | C24 | H16 | 0.0° | 0.2° |
N15 | C12 | C13 | C11 | 180.0° | 179.5° |
N15 | C12 | C13 | C14 | 177.0° | 180.0° |
N15 | C12 | C11 | C10 | 179.4° | 179.7° |
C12 | N15 | C20 | C19 | 175.9° | 166.5° |
C12 | N15 | C20 | C21 | 0.8° | 13.3° |
N15 | C12 | C11 | H3 | 0.6° | 0.2° |
N15 | C12 | C13 | H4 | 3.0° | 0.5° |
C12 | N15 | C16 | H9 | 82.6° | 105.2° |
C12 | N15 | C16 | H10 | 36.6° | 15.7° |
C20 | N15 | C12 | C13 | 74.9° | 67.6° |
C20 | N15 | C12 | C11 | 105.1° | 112.9° |
N15 | C20 | C19 | C21 | 176.7° | 179.8° |
N15 | C20 | C19 | C24 | 178.2° | 179.6° |
N15 | C20 | C21 | C22 | 177.3° | 179.7° |
C20 | N15 | C16 | H9 | 88.0° | 74.8° |
C20 | N15 | C16 | H10 | 152.8° | 164.3° |
N15 | C20 | C21 | H15 | 2.7° | 0.3° |
C12 | C13 | C14 | H4 | 180.0° | 179.5° |
C12 | C13 | C14 | C9 | 2.9° | 0.1° |
C13 | C12 | C11 | C10 | 0.6° | 0.8° |
C12 | C13 | C14 | H1 | 177.1° | 179.7° |
C13 | C12 | C11 | H3 | 179.4° | 179.7° |
C11 | C12 | C13 | C14 | 3.0° | 0.5° |
C12 | C11 | C10 | H3 | 180.0° | 179.5° |
C12 | C11 | C10 | C9 | 1.4° | 0.5° |
C12 | C11 | C10 | C5 | 179.8° | 179.5° |
C11 | C12 | C13 | H4 | 177.0° | 180.0° |
C13 | C14 | C9 | H1 | 180.0° | 179.6° |
C13 | C14 | C9 | C10 | 0.9° | 0.3° |
C13 | C14 | C9 | N7 | 178.9° | 179.7° |
C14 | C9 | C10 | C11 | 1.4° | 0.0° |
C14 | C9 | C10 | N7 | 179.8° | 180.0° |
C14 | C9 | C10 | C5 | 179.8° | 180.0° |
C14 | C9 | N7 | C6 | 179.7° | 180.0° |
C9 | C14 | C13 | H4 | 177.0° | 179.5° |
C14 | C9 | N7 | H23 | 0.3° | 0.1° |
C11 | C10 | C9 | C5 | 178.8° | 179.9° |
C11 | C10 | C9 | N7 | 178.8° | 180.0° |
C11 | C10 | C5 | C6 | 178.6° | 180.0° |
C11 | C10 | C5 | C3 | 4.9° | 0.0° |
C10 | C9 | N7 | C6 | 0.1° | 0.0° |
C9 | C10 | C5 | C6 | 0.1° | 0.0° |
C9 | C10 | C5 | C3 | 176.7° | 179.9° |
C10 | C9 | C14 | H1 | 179.1° | 179.9° |
C9 | C10 | C11 | H3 | 178.6° | 180.0° |
C10 | C9 | N7 | H23 | 179.9° | 179.9° |
N7 | C9 | C10 | C5 | 0.0° | 0.0° |
C9 | N7 | C6 | H23 | 180.0° | 179.9° |
C9 | N7 | C6 | C5 | 0.2° | 0.0° |
N7 | C9 | C14 | H1 | 1.0° | 0.1° |
C9 | N7 | C6 | H2 | 179.9° | 180.0° |
C10 | C5 | C6 | N7 | 0.1° | 0.0° |
C10 | C5 | C6 | C3 | 176.9° | 180.0° |
C10 | C5 | C3 | N2 | 2.5° | 179.9° |
C10 | C5 | C3 | O4 | 175.1° | 0.0° |
C10 | C5 | C6 | H2 | 179.9° | 180.0° |
C5 | C10 | C11 | H3 | 0.2° | 0.0° |
N7 | C6 | C5 | H2 | 180.0° | 180.0° |
N7 | C6 | C5 | C3 | 177.0° | 179.9° |
C6 | C5 | C3 | N2 | 173.6° | 0.1° |
C6 | C5 | C3 | O4 | 1.0° | 180.0° |
C5 | C6 | N7 | H23 | 179.8° | 179.9° |
C5 | C3 | N2 | O4 | 172.2° | 179.9° |
C5 | C3 | N2 | C1 | 175.2° | 180.0° |
C3 | C5 | C6 | H2 | 3.0° | 0.1° |
C5 | C3 | N2 | H5 | 4.8° | 0.1° |
C3 | N2 | C1 | H5 | 180.0° | 179.9° |
C3 | N2 | C1 | H6 | 180.0° | 179.9° |
C3 | N2 | C1 | H7 | 60.0° | 60.0° |
C3 | N2 | C1 | H8 | 60.0° | 59.9° |
O4 | C3 | N2 | C1 | 3.0° | 0.1° |
O4 | C3 | N2 | H5 | 177.0° | 180.0° |
N2 | C1 | H6 | H7 | 120.0° | 120.0° |
N2 | C1 | H6 | H8 | 120.0° | 120.0° |
N2 | C1 | H7 | H8 | 120.0° | 119.9° |
C20 | C19 | C24 | C23 | 1.1° | 0.1° |
C19 | C20 | C21 | C22 | 0.6° | 0.2° |
C20 | C19 | C18 | H13 | 136.2° | 140.9° |
C20 | C19 | C18 | H14 | 104.6° | 99.6° |
C19 | C20 | C21 | H15 | 179.4° | 179.8° |
C20 | C19 | C24 | H16 | 178.9° | 179.8° |
C24 | C19 | C20 | C21 | 1.5° | 0.3° |
C19 | C24 | C23 | H16 | 180.0° | 179.9° |
C19 | C24 | C23 | C22 | 0.2° | 0.1° |
C19 | C24 | C23 | C25 | 179.0° | 180.0° |
C24 | C19 | C18 | H13 | 42.6° | 39.1° |
C24 | C19 | C18 | H14 | 76.6° | 80.4° |
C20 | C21 | C22 | H15 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.7° | 0.0° |
C20 | C21 | C22 | C31 | 178.5° | 180.0° |
C24 | C23 | C22 | C21 | 1.1° | 0.2° |
C24 | C23 | C22 | C25 | 179.2° | 179.9° |
C24 | C23 | C22 | C31 | 178.9° | 179.9° |
C24 | C23 | C25 | C29 | 40.7° | 50.3° |
C24 | C23 | C25 | C26 | 143.8° | 130.0° |
C21 | C22 | C23 | C31 | 177.8° | 179.9° |
C21 | C22 | C23 | C25 | 178.1° | 179.9° |
C21 | C22 | C31 | F33 | 23.0° | 150.0° |
C21 | C22 | C31 | F32 | 91.0° | 29.9° |
C21 | C22 | C31 | H22 | 145.3° | 90.1° |
C22 | C23 | C25 | C29 | 138.5° | 129.8° |
C22 | C23 | C25 | C26 | 36.9° | 49.9° |
C23 | C22 | C31 | F33 | 154.8° | 30.0° |
C23 | C22 | C31 | F32 | 91.1° | 150.0° |
C23 | C22 | C21 | H15 | 179.3° | 179.9° |
C22 | C23 | C24 | H16 | 179.8° | 180.0° |
C23 | C22 | C31 | H22 | 32.5° | 90.0° |
C25 | C23 | C22 | C31 | 0.3° | 0.0° |
C23 | C25 | C29 | C26 | 176.2° | 179.8° |
C23 | C25 | C29 | N28 | 177.8° | 180.0° |
C23 | C25 | C26 | N27 | 177.4° | 180.0° |
C25 | C23 | C24 | H16 | 1.0° | 0.1° |
C23 | C25 | C26 | H17 | 2.6° | 0.0° |
C23 | C25 | C29 | H18 | 2.2° | 0.0° |
C22 | C31 | F33 | F32 | 118.4° | 120.1° |
C22 | C31 | F33 | H22 | 121.2° | 119.9° |
C22 | C31 | F32 | H22 | 122.8° | 120.0° |
C31 | C22 | C21 | H15 | 1.5° | 0.0° |
C25 | C29 | N28 | H18 | 180.0° | 179.9° |
C25 | C29 | N28 | C30 | 178.1° | 180.0° |
C25 | C29 | N28 | N27 | 1.6° | 0.1° |
C29 | C25 | C26 | N27 | 1.1° | 0.2° |
C29 | C25 | C26 | H17 | 178.9° | 179.8° |
N28 | C29 | C25 | C26 | 1.6° | 0.2° |
C29 | N28 | C30 | N27 | 179.7° | 179.8° |
C29 | N28 | N27 | C26 | 0.9° | 0.0° |
C29 | N28 | C30 | H19 | 179.7° | 90.0° |
C29 | N28 | C30 | H20 | 60.3° | 149.9° |
C29 | N28 | C30 | H21 | 59.7° | 29.9° |
C25 | C26 | N27 | N28 | 0.1° | 0.1° |
C25 | C26 | N27 | H17 | 180.0° | 180.0° |
C26 | C25 | C29 | H18 | 178.4° | 179.7° |
F33 | C31 | F32 | H22 | 120.6° | 120.0° |
C30 | N28 | N27 | C26 | 178.8° | 179.9° |
C30 | N28 | C29 | H18 | 1.9° | 0.1° |
N28 | C30 | H19 | H20 | 120.0° | 120.0° |
N28 | C30 | H19 | H21 | 120.0° | 119.9° |
N28 | C30 | H20 | H21 | 120.0° | 119.9° |
N28 | N27 | C26 | H17 | 179.9° | 179.9° |
N27 | N28 | C29 | H18 | 178.4° | 179.8° |
N27 | N28 | C30 | H19 | 0.0° | 90.2° |
N27 | N28 | C30 | H20 | 120.0° | 29.9° |
N27 | N28 | C30 | H21 | 120.0° | 149.9° |
H1 | C14 | C13 | H4 | 2.9° | 0.2° |
H2 | C6 | N7 | H23 | 0.2° | 0.0° |
H5 | N2 | C1 | H6 | 0.1° | 0.0° |
H5 | N2 | C1 | H7 | 120.0° | 120.1° |
H5 | N2 | C1 | H8 | 120.0° | 120.0° |
H6 | C1 | H7 | H8 | 120.0° | 120.1° |
H9 | C16 | C17 | H11 | 168.9° | 176.1° |
H9 | C16 | C17 | H12 | 49.8° | 63.5° |
H10 | C16 | C17 | H11 | 49.7° | 63.0° |
H10 | C16 | C17 | H12 | 69.4° | 57.3° |
H11 | C17 | C18 | H13 | 41.6° | 51.8° |
H11 | C17 | C18 | H14 | 160.8° | 171.3° |
H12 | C17 | C18 | H13 | 77.5° | 68.5° |
H12 | C17 | C18 | H14 | 41.6° | 51.0° |
H19 | C30 | H20 | H21 | 120.0° | 120.0° |