JQX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | O27 | sing | 1.43Å | 1.43Å | |
C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
O27 | C2 | sing | 1.36Å | 1.37Å | |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | BR28 | sing | 1.89Å | 1.89Å | |
C13 | C14 | sing | 1.54Å | 1.53Å | |
C13 | N12 | sing | 1.47Å | 1.47Å | |
C14 | N9 | sing | 1.47Å | 1.47Å | |
C4 | C7 | sing | 1.48Å | 1.50Å | |
N12 | C7 | sing | 1.35Å | 1.34Å | |
N12 | C11 | sing | 1.47Å | 1.46Å | |
N9 | C15 | sing | 1.47Å | 1.47Å | |
N9 | C10 | sing | 1.47Å | 1.49Å | |
C7 | O8 | doub | 1.22Å | 1.22Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.53Å | 1.52Å | |
C10 | C18 | sing | 1.53Å | 1.53Å | |
C16 | C19 | sing | 1.51Å | 1.51Å | |
C16 | C17 | sing | 1.52Å | 1.53Å | |
C19 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | CL26 | sing | 1.74Å | 1.73Å | |
C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C24 | H15 | sing | 1.08Å | 1.08Å | |
C25 | H16 | sing | 1.08Å | 1.08Å | |
C1 | H17 | sing | 1.08Å | 1.08Å | |
C5 | H18 | sing | 1.08Å | 1.08Å | |
C6 | H19 | sing | 1.08Å | 1.08Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C14 | H22 | sing | 1.09Å | 1.10Å | |
C29 | H23 | sing | 1.09Å | 1.10Å | |
C29 | H24 | sing | 1.09Å | 1.10Å | |
C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | O27 | C2 | 117.9° | 117.0° |
O27 | C29 | H23 | 109.5° | 109.5° |
O27 | C29 | H24 | 109.5° | 109.5° |
O27 | C29 | H25 | 109.5° | 109.5° |
C6 | C1 | C2 | 120.2° | 120.3° |
C1 | C6 | C5 | 120.9° | 120.3° |
C6 | C1 | H17 | 119.9° | 119.9° |
C1 | C6 | H19 | 119.5° | 119.9° |
C1 | C2 | O27 | 124.9° | 120.0° |
C1 | C2 | C3 | 119.0° | 120.0° |
C2 | C1 | H17 | 119.9° | 119.8° |
O27 | C2 | C3 | 116.2° | 120.0° |
C6 | C5 | C4 | 119.6° | 120.0° |
C6 | C5 | H18 | 120.2° | 120.0° |
C5 | C6 | H19 | 119.6° | 119.8° |
C2 | C3 | C4 | 121.7° | 119.8° |
C2 | C3 | BR28 | 118.1° | 120.1° |
C5 | C4 | C3 | 118.7° | 119.7° |
C5 | C4 | C7 | 119.2° | 120.1° |
C4 | C5 | H18 | 120.2° | 120.0° |
C4 | C3 | BR28 | 120.2° | 120.1° |
C3 | C4 | C7 | 121.6° | 120.1° |
C14 | C13 | N12 | 109.4° | 108.0° |
C13 | C14 | N9 | 111.2° | 109.8° |
C14 | C13 | H4 | 109.5° | 109.7° |
C14 | C13 | H5 | 109.5° | 109.8° |
C13 | C14 | H21 | 109.0° | 109.4° |
C13 | C14 | H22 | 109.1° | 109.4° |
C13 | N12 | C7 | 124.7° | 121.2° |
C13 | N12 | C11 | 114.3° | 117.7° |
N12 | C13 | H4 | 109.5° | 109.9° |
N12 | C13 | H5 | 109.5° | 109.7° |
C14 | N9 | C15 | 109.4° | 109.0° |
C14 | N9 | C10 | 112.9° | 111.6° |
N9 | C14 | H21 | 109.0° | 109.4° |
N9 | C14 | H22 | 109.0° | 109.5° |
C4 | C7 | N12 | 118.1° | 120.0° |
C4 | C7 | O8 | 119.5° | 120.0° |
C7 | N12 | C11 | 120.9° | 121.1° |
N12 | C7 | O8 | 122.2° | 120.0° |
N12 | C11 | C10 | 109.3° | 109.3° |
N12 | C11 | H2 | 109.5° | 109.5° |
N12 | C11 | H3 | 109.5° | 109.5° |
C15 | N9 | C10 | 111.6° | 111.6° |
N9 | C15 | C16 | 110.8° | 110.3° |
N9 | C15 | H6 | 109.1° | 109.2° |
N9 | C15 | H7 | 109.2° | 109.4° |
N9 | C10 | C11 | 109.6° | 110.2° |
N9 | C10 | C18 | 111.1° | 110.1° |
N9 | C10 | H1 | 109.2° | 109.6° |
C15 | C16 | C19 | 110.8° | 109.6° |
C15 | C16 | C17 | 110.0° | 108.9° |
C16 | C15 | H6 | 109.1° | 109.3° |
C16 | C15 | H7 | 109.1° | 109.3° |
C15 | C16 | H8 | 107.5° | 109.5° |
C22 | C21 | C19 | 121.1° | 120.0° |
C21 | C22 | C23 | 119.1° | 120.0° |
C22 | C21 | H13 | 119.4° | 120.0° |
C21 | C22 | H14 | 120.5° | 120.0° |
C21 | C19 | C16 | 120.1° | 120.0° |
C21 | C19 | C25 | 118.4° | 120.0° |
C19 | C21 | H13 | 119.5° | 120.0° |
C22 | C23 | CL26 | 119.2° | 120.0° |
C22 | C23 | C24 | 121.4° | 119.9° |
C23 | C22 | H14 | 120.5° | 120.0° |
C11 | C10 | C18 | 109.4° | 107.8° |
C11 | C10 | H1 | 108.8° | 109.5° |
C10 | C11 | H2 | 109.5° | 109.5° |
C10 | C11 | H3 | 109.5° | 109.6° |
C10 | C18 | C17 | 110.0° | 110.0° |
C18 | C10 | H1 | 108.7° | 109.5° |
C10 | C18 | H11 | 109.3° | 109.4° |
C10 | C18 | H12 | 109.3° | 109.3° |
C19 | C16 | C17 | 113.3° | 109.6° |
C16 | C19 | C25 | 121.4° | 120.0° |
C19 | C16 | H8 | 107.7° | 109.6° |
C16 | C17 | C18 | 110.6° | 109.0° |
C17 | C16 | H8 | 107.4° | 109.6° |
C16 | C17 | H9 | 109.2° | 109.6° |
C16 | C17 | H10 | 109.2° | 109.6° |
C19 | C25 | C24 | 121.0° | 120.0° |
C19 | C25 | H16 | 119.5° | 120.0° |
CL26 | C23 | C24 | 119.4° | 120.0° |
C23 | C24 | C25 | 118.9° | 120.0° |
C23 | C24 | H15 | 120.5° | 120.0° |
C25 | C24 | H15 | 120.5° | 120.0° |
C24 | C25 | H16 | 119.5° | 120.0° |
C18 | C17 | H9 | 109.2° | 109.7° |
C18 | C17 | H10 | 109.2° | 109.3° |
C17 | C18 | H11 | 109.4° | 109.4° |
C17 | C18 | H12 | 109.3° | 109.4° |
H2 | C11 | H3 | 109.4° | 109.4° |
H4 | C13 | H5 | 109.5° | 109.8° |
H6 | C15 | H7 | 109.5° | 109.4° |
H9 | C17 | H10 | 109.5° | 109.7° |
H11 | C18 | H12 | 109.5° | 109.3° |
H21 | C14 | H22 | 109.4° | 109.3° |
H23 | C29 | H24 | 109.5° | 109.5° |
H23 | C29 | H25 | 109.5° | 109.5° |
H24 | C29 | H25 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C29 | O27 | C2 | C1 | 9.5° | 0.0° |
C29 | O27 | C2 | C3 | 171.3° | 180.0° |
O27 | C29 | H23 | H24 | 120.0° | 120.0° |
O27 | C29 | H23 | H25 | 120.0° | 120.1° |
O27 | C29 | H24 | H25 | 120.0° | 120.0° |
C6 | C1 | C2 | H17 | 180.0° | 179.8° |
C6 | C1 | C2 | O27 | 179.2° | 180.0° |
C1 | C6 | C5 | H19 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 1.6° | 0.0° |
C1 | C6 | C5 | C4 | 0.6° | 0.0° |
C1 | C6 | C5 | H18 | 179.4° | 180.0° |
C1 | C2 | O27 | C3 | 179.2° | 180.0° |
C2 | C1 | C6 | C5 | 1.4° | 0.0° |
C1 | C2 | C3 | C4 | 1.2° | 0.1° |
C1 | C2 | C3 | BR28 | 177.6° | 180.0° |
C2 | C1 | C6 | H19 | 178.6° | 180.0° |
O27 | C2 | C3 | C4 | 179.6° | 179.9° |
O27 | C2 | C3 | BR28 | 1.7° | 0.0° |
O27 | C2 | C1 | H17 | 0.9° | 0.3° |
C2 | O27 | C29 | H23 | 180.0° | 60.0° |
C2 | O27 | C29 | H24 | 60.0° | 60.0° |
C2 | O27 | C29 | H25 | 60.0° | 180.0° |
C6 | C5 | C4 | H18 | 180.0° | 180.0° |
C6 | C5 | C4 | C3 | 0.1° | 0.0° |
C6 | C5 | C4 | C7 | 171.8° | 180.0° |
C5 | C6 | C1 | H17 | 178.6° | 179.8° |
C2 | C3 | C4 | C5 | 0.4° | 0.0° |
C2 | C3 | C4 | BR28 | 178.7° | 179.9° |
C2 | C3 | C4 | C7 | 171.3° | 180.0° |
C3 | C2 | C1 | H17 | 178.3° | 179.7° |
C5 | C4 | C3 | C7 | 171.7° | 180.0° |
C5 | C4 | C3 | BR28 | 178.3° | 179.9° |
C5 | C4 | C7 | N12 | 91.6° | 53.3° |
C5 | C4 | C7 | O8 | 84.0° | 126.7° |
C4 | C5 | C6 | H19 | 179.4° | 180.0° |
C3 | C4 | C7 | N12 | 96.8° | 126.7° |
C3 | C4 | C7 | O8 | 87.7° | 53.3° |
C3 | C4 | C5 | H18 | 179.9° | 180.0° |
BR28 | C3 | C4 | C7 | 10.0° | 0.1° |
C14 | C13 | N12 | H4 | 120.0° | 119.7° |
C14 | C13 | N12 | H5 | 120.0° | 119.6° |
C13 | C14 | N9 | H21 | 120.3° | 120.1° |
C13 | C14 | N9 | H22 | 120.3° | 120.2° |
C14 | C13 | N12 | C7 | 119.6° | 127.5° |
C14 | C13 | N12 | C11 | 55.8° | 52.7° |
C13 | C14 | N9 | C15 | 179.7° | 174.4° |
C13 | C14 | N9 | C10 | 54.8° | 62.0° |
C14 | C13 | H4 | H5 | 120.1° | 120.7° |
C13 | C14 | H21 | H22 | 119.2° | 119.8° |
N12 | C13 | C14 | N9 | 52.2° | 55.0° |
C13 | N12 | C7 | C4 | 10.4° | 176.0° |
C13 | N12 | C7 | C11 | 175.2° | 179.8° |
C13 | N12 | C7 | O8 | 174.1° | 4.1° |
C13 | N12 | C11 | C10 | 58.5° | 51.5° |
C13 | N12 | C11 | H2 | 178.5° | 68.5° |
C13 | N12 | C11 | H3 | 61.5° | 171.5° |
N12 | C13 | H4 | H5 | 120.0° | 120.7° |
N12 | C13 | C14 | H21 | 172.5° | 175.0° |
N12 | C13 | C14 | H22 | 68.1° | 65.2° |
C14 | N9 | C15 | C10 | 125.7° | 123.7° |
C14 | N9 | C15 | C16 | 175.6° | 176.0° |
C14 | N9 | C10 | C11 | 56.6° | 60.2° |
C14 | N9 | C10 | C18 | 177.6° | 179.0° |
C14 | N9 | C10 | H1 | 62.4° | 60.4° |
N9 | C14 | C13 | H4 | 172.2° | 64.7° |
N9 | C14 | C13 | H5 | 67.8° | 174.5° |
C14 | N9 | C15 | H6 | 55.4° | 63.9° |
C14 | N9 | C15 | H7 | 64.2° | 55.7° |
N9 | C14 | H21 | H22 | 119.2° | 119.9° |
C4 | C7 | N12 | O8 | 175.5° | 180.0° |
C4 | C7 | N12 | C11 | 174.4° | 4.2° |
C7 | C4 | C5 | H18 | 8.2° | 0.0° |
C7 | N12 | C11 | C10 | 117.1° | 128.7° |
C7 | N12 | C11 | H2 | 2.9° | 111.3° |
C7 | N12 | C11 | H3 | 122.9° | 8.7° |
C7 | N12 | C13 | H4 | 0.4° | 112.9° |
C7 | N12 | C13 | H5 | 120.4° | 7.9° |
N12 | C11 | C10 | N9 | 56.4° | 52.1° |
C11 | N12 | C7 | O8 | 1.0° | 175.8° |
N12 | C11 | C10 | H2 | 120.0° | 119.9° |
N12 | C11 | C10 | H3 | 120.0° | 120.0° |
N12 | C11 | C10 | C18 | 178.4° | 172.4° |
N12 | C11 | C10 | H1 | 62.9° | 68.5° |
N12 | C11 | H2 | H3 | 120.1° | 120.1° |
C11 | N12 | C13 | H4 | 175.8° | 67.0° |
C11 | N12 | C13 | H5 | 64.1° | 172.3° |
N9 | C15 | C16 | H6 | 120.2° | 120.0° |
N9 | C15 | C16 | H7 | 120.2° | 120.3° |
C15 | N9 | C10 | C11 | 179.6° | 177.6° |
C15 | N9 | C10 | C18 | 58.6° | 58.8° |
N9 | C15 | C16 | C19 | 177.1° | 179.5° |
N9 | C15 | C16 | C17 | 56.9° | 59.7° |
C15 | N9 | C10 | H1 | 61.3° | 61.8° |
N9 | C15 | H6 | H7 | 119.4° | 119.6° |
N9 | C15 | C16 | H8 | 59.7° | 60.2° |
C15 | N9 | C14 | H21 | 60.0° | 54.3° |
C15 | N9 | C14 | H22 | 59.4° | 65.5° |
C10 | N9 | C15 | C16 | 58.7° | 60.4° |
N9 | C10 | C11 | C18 | 122.0° | 120.2° |
N9 | C10 | C11 | H1 | 119.3° | 120.7° |
N9 | C10 | C18 | H1 | 120.2° | 120.6° |
N9 | C10 | C18 | C17 | 56.4° | 57.4° |
N9 | C10 | C11 | H2 | 176.4° | 67.8° |
N9 | C10 | C11 | H3 | 63.6° | 172.2° |
C10 | N9 | C15 | H6 | 178.9° | 59.8° |
C10 | N9 | C15 | H7 | 61.5° | 179.4° |
N9 | C10 | C18 | H11 | 176.5° | 177.6° |
N9 | C10 | C18 | H12 | 63.7° | 62.8° |
C10 | N9 | C14 | H21 | 175.1° | 178.0° |
C10 | N9 | C14 | H22 | 65.5° | 58.2° |
C15 | C16 | C19 | C21 | 103.9° | 60.3° |
C15 | C16 | C19 | C17 | 124.1° | 119.4° |
C15 | C16 | C19 | H8 | 117.2° | 120.3° |
C15 | C16 | C17 | H8 | 116.7° | 119.8° |
C15 | C16 | C19 | C25 | 76.0° | 120.0° |
C15 | C16 | C17 | C18 | 55.5° | 58.5° |
C16 | C15 | H6 | H7 | 119.4° | 119.7° |
C15 | C16 | C17 | H9 | 175.6° | 178.6° |
C15 | C16 | C17 | H10 | 64.7° | 61.0° |
C22 | C21 | C19 | H13 | 180.0° | 179.9° |
C21 | C22 | C23 | H14 | 180.0° | 180.0° |
C22 | C21 | C19 | C16 | 179.3° | 180.0° |
C22 | C21 | C19 | C25 | 0.6° | 0.3° |
C21 | C22 | C23 | CL26 | 179.6° | 180.0° |
C21 | C22 | C23 | C24 | 0.7° | 0.0° |
C19 | C21 | C22 | C23 | 0.5° | 0.1° |
C21 | C19 | C16 | C25 | 179.9° | 179.7° |
C21 | C19 | C16 | C17 | 132.0° | 59.0° |
C21 | C19 | C25 | C24 | 1.1° | 0.6° |
C21 | C19 | C16 | H8 | 13.4° | 179.4° |
C19 | C21 | C22 | H14 | 179.5° | 180.0° |
C21 | C19 | C25 | H16 | 178.9° | 179.7° |
C22 | C23 | CL26 | C24 | 179.7° | 180.0° |
C22 | C23 | C24 | C25 | 1.1° | 0.3° |
C23 | C22 | C21 | H13 | 179.6° | 180.0° |
C22 | C23 | C24 | H15 | 178.8° | 180.0° |
C11 | C10 | C18 | H1 | 118.7° | 119.1° |
C11 | C10 | C18 | C17 | 177.5° | 177.7° |
C10 | C11 | H2 | H3 | 120.0° | 120.1° |
C11 | C10 | C18 | H11 | 62.4° | 62.1° |
C11 | C10 | C18 | H12 | 57.4° | 57.5° |
C10 | C18 | C17 | C16 | 55.3° | 57.7° |
C10 | C18 | C17 | H11 | 120.1° | 120.2° |
C10 | C18 | C17 | H12 | 120.1° | 120.1° |
C18 | C10 | C11 | H2 | 61.6° | 52.4° |
C18 | C10 | C11 | H3 | 58.4° | 67.6° |
C10 | C18 | C17 | H9 | 175.4° | 177.7° |
C10 | C18 | C17 | H10 | 64.9° | 62.0° |
C10 | C18 | H11 | H12 | 119.7° | 119.7° |
C19 | C16 | C17 | H8 | 118.7° | 120.4° |
C16 | C19 | C25 | C24 | 178.9° | 179.7° |
C19 | C16 | C17 | C18 | 179.9° | 178.4° |
C19 | C16 | C15 | H6 | 56.9° | 59.5° |
C19 | C16 | C15 | H7 | 62.7° | 60.2° |
C19 | C16 | C17 | H9 | 59.8° | 61.6° |
C19 | C16 | C17 | H10 | 59.9° | 58.8° |
C16 | C19 | C21 | H13 | 0.7° | 0.1° |
C16 | C19 | C25 | H16 | 1.1° | 0.0° |
C17 | C16 | C19 | C25 | 48.1° | 120.6° |
C16 | C17 | C18 | H9 | 120.2° | 120.0° |
C16 | C17 | C18 | H10 | 120.2° | 119.8° |
C17 | C16 | C15 | H6 | 177.1° | 60.3° |
C17 | C16 | C15 | H7 | 63.3° | 180.0° |
C16 | C17 | H9 | H10 | 119.5° | 120.4° |
C16 | C17 | C18 | H11 | 175.3° | 177.9° |
C16 | C17 | C18 | H12 | 64.8° | 62.4° |
C19 | C25 | C24 | C23 | 1.3° | 0.6° |
C19 | C25 | C24 | H16 | 180.0° | 179.7° |
C25 | C19 | C16 | H8 | 166.7° | 0.2° |
C25 | C19 | C21 | H13 | 179.4° | 179.7° |
C19 | C25 | C24 | H15 | 178.7° | 179.7° |
CL26 | C23 | C24 | C25 | 179.2° | 179.7° |
CL26 | C23 | C22 | H14 | 0.4° | 0.0° |
CL26 | C23 | C24 | H15 | 0.8° | 0.0° |
C23 | C24 | C25 | H15 | 180.0° | 179.7° |
C24 | C23 | C22 | H14 | 179.3° | 180.0° |
C23 | C24 | C25 | H16 | 178.7° | 179.7° |
C17 | C18 | C10 | H1 | 63.9° | 63.2° |
C18 | C17 | C16 | H8 | 61.2° | 61.3° |
C18 | C17 | H9 | H10 | 119.5° | 120.0° |
C17 | C18 | H11 | H12 | 119.8° | 119.8° |
H1 | C10 | C11 | H2 | 57.1° | 171.5° |
H1 | C10 | C11 | H3 | 177.1° | 51.5° |
H1 | C10 | C18 | H11 | 56.3° | 57.0° |
H1 | C10 | C18 | H12 | 176.1° | 176.6° |
H4 | C13 | C14 | H21 | 67.5° | 55.3° |
H4 | C13 | C14 | H22 | 51.9° | 175.1° |
H5 | C13 | C14 | H21 | 52.5° | 65.5° |
H5 | C13 | C14 | H22 | 172.0° | 54.3° |
H6 | C15 | C16 | H8 | 60.5° | 179.8° |
H7 | C15 | C16 | H8 | 179.9° | 60.1° |
H8 | C16 | C17 | H9 | 59.0° | 58.8° |
H8 | C16 | C17 | H10 | 178.6° | 179.2° |
H9 | C17 | C18 | H11 | 64.5° | 62.1° |
H9 | C17 | C18 | H12 | 55.4° | 57.6° |
H10 | C17 | C18 | H11 | 55.2° | 58.1° |
H10 | C17 | C18 | H12 | 175.0° | 177.8° |
H13 | C21 | C22 | H14 | 0.4° | 0.0° |
H15 | C24 | C25 | H16 | 1.3° | 0.0° |
H17 | C1 | C6 | H19 | 1.4° | 0.2° |
H18 | C5 | C6 | H19 | 0.6° | 0.0° |
H23 | C29 | H24 | H25 | 120.0° | 120.0° |