PJF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C23 | sing | 1.54Å | 1.53Å | |
C22 | N4 | sing | 1.47Å | 1.48Å | |
CL1 | C18 | sing | 1.74Å | 1.74Å | |
C23 | N5 | sing | 1.47Å | 1.47Å | |
N4 | C21 | doub | 1.30Å | 1.30Å | |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | N5 | sing | 1.37Å | 1.35Å | |
C21 | N3 | sing | 1.39Å | 1.39Å | |
N5 | C10 | sing | 1.37Å | 1.36Å | |
C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.51Å | |
C14 | N3 | sing | 1.46Å | 1.49Å | |
N3 | C13 | sing | 1.34Å | 1.36Å | |
C9 | C10 | sing | 1.51Å | 1.50Å | |
C9 | C8 | sing | 1.53Å | 1.51Å | |
C10 | C11 | doub | 1.34Å | 1.36Å | |
C13 | C11 | sing | 1.42Å | 1.39Å | |
C13 | O1 | doub | 1.22Å | 1.24Å | |
C11 | C12 | sing | 1.51Å | 1.51Å | |
N1 | C1 | trip | 1.14Å | 1.14Å | |
C8 | N2 | sing | 1.47Å | 1.47Å | |
C1 | C2 | sing | 1.43Å | 1.43Å | |
N2 | C12 | sing | 1.47Å | 1.47Å | |
N2 | C7 | sing | 1.47Å | 1.47Å | |
C24 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
C24 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.51Å | 1.51Å | |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C23 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C3 | H12 | sing | 1.08Å | 1.08Å | |
C4 | H13 | sing | 1.08Å | 1.08Å | |
C5 | H14 | sing | 1.08Å | 1.08Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C7 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C9 | H19 | sing | 1.09Å | 1.10Å | |
C9 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | C22 | N4 | 107.0° | 104.1° |
C22 | C23 | N5 | 100.4° | 103.3° |
C23 | C22 | H9 | 110.1° | 110.5° |
C22 | C23 | H10 | 111.7° | 110.7° |
C23 | C22 | H22 | 110.1° | 110.5° |
C22 | C23 | H23 | 111.7° | 110.7° |
C22 | N4 | C21 | 106.3° | 110.5° |
N4 | C22 | H9 | 110.1° | 110.6° |
N4 | C22 | H22 | 110.1° | 110.5° |
CL1 | C18 | C19 | 119.4° | 120.0° |
CL1 | C18 | C17 | 119.4° | 120.0° |
C23 | N5 | C21 | 110.0° | 108.8° |
C23 | N5 | C10 | 129.4° | 129.8° |
N5 | C23 | H10 | 111.7° | 110.6° |
N5 | C23 | H23 | 111.7° | 110.6° |
N4 | C21 | N5 | 115.7° | 113.3° |
N4 | C21 | N3 | 124.1° | 127.9° |
C19 | C18 | C17 | 121.2° | 120.0° |
C18 | C19 | C20 | 118.9° | 120.0° |
C18 | C19 | H7 | 120.6° | 120.0° |
C18 | C17 | C16 | 119.1° | 120.0° |
C18 | C17 | H6 | 120.4° | 120.1° |
C19 | C20 | C15 | 121.3° | 120.0° |
C20 | C19 | H7 | 120.6° | 120.0° |
C19 | C20 | H8 | 119.4° | 120.0° |
C17 | C16 | C15 | 120.8° | 120.0° |
C17 | C16 | H5 | 119.6° | 120.1° |
C16 | C17 | H6 | 120.4° | 119.9° |
C20 | C15 | C16 | 118.7° | 120.0° |
C20 | C15 | C14 | 120.5° | 120.0° |
C15 | C20 | H8 | 119.3° | 120.0° |
N5 | C21 | N3 | 120.2° | 118.8° |
C21 | N5 | C10 | 120.5° | 121.4° |
C21 | N3 | C14 | 120.1° | 119.9° |
C21 | N3 | C13 | 119.3° | 120.2° |
N5 | C10 | C9 | 116.9° | 118.1° |
N5 | C10 | C11 | 120.7° | 120.0° |
C16 | C15 | C14 | 120.8° | 120.0° |
C15 | C16 | H5 | 119.6° | 120.0° |
C15 | C14 | N3 | 112.4° | 109.5° |
C15 | C14 | H3 | 108.7° | 109.5° |
C15 | C14 | H4 | 108.7° | 109.5° |
C14 | N3 | C13 | 120.6° | 119.9° |
N3 | C14 | H3 | 108.8° | 109.5° |
N3 | C14 | H4 | 108.7° | 109.5° |
N3 | C13 | C11 | 119.6° | 120.4° |
N3 | C13 | O1 | 120.1° | 119.8° |
C10 | C9 | C8 | 110.7° | 110.1° |
C9 | C10 | C11 | 122.4° | 121.9° |
C10 | C9 | H19 | 109.2° | 109.4° |
C10 | C9 | H20 | 109.1° | 109.4° |
C9 | C8 | N2 | 111.0° | 108.4° |
C9 | C8 | H17 | 109.1° | 109.7° |
C9 | C8 | H18 | 109.1° | 109.7° |
C8 | C9 | H19 | 109.2° | 109.4° |
C8 | C9 | H20 | 109.1° | 109.4° |
C10 | C11 | C13 | 119.5° | 119.2° |
C10 | C11 | C12 | 122.2° | 122.4° |
C11 | C13 | O1 | 120.4° | 119.8° |
C13 | C11 | C12 | 118.2° | 118.4° |
C11 | C12 | N2 | 110.3° | 110.6° |
C11 | C12 | H1 | 109.3° | 109.3° |
C11 | C12 | H2 | 109.3° | 109.2° |
N1 | C1 | C2 | 176.4° | 180.0° |
C8 | N2 | C12 | 111.7° | 110.0° |
C8 | N2 | C7 | 110.3° | 111.0° |
N2 | C8 | H17 | 109.1° | 109.7° |
N2 | C8 | H18 | 109.1° | 109.7° |
C1 | C2 | C24 | 119.9° | 120.1° |
C1 | C2 | C3 | 119.8° | 120.2° |
C12 | N2 | C7 | 112.6° | 111.0° |
N2 | C12 | H1 | 109.3° | 109.3° |
N2 | C12 | H2 | 109.3° | 109.2° |
N2 | C7 | C6 | 112.8° | 109.4° |
N2 | C7 | H15 | 108.6° | 109.4° |
N2 | C7 | H16 | 108.7° | 109.4° |
C2 | C24 | C6 | 120.0° | 119.8° |
C24 | C2 | C3 | 120.3° | 119.7° |
C2 | C24 | H11 | 120.0° | 120.1° |
C24 | C6 | C7 | 120.8° | 119.9° |
C24 | C6 | C5 | 119.0° | 120.1° |
C6 | C24 | H11 | 120.0° | 120.1° |
C2 | C3 | C4 | 119.6° | 119.9° |
C2 | C3 | H12 | 120.2° | 120.0° |
C7 | C6 | C5 | 120.2° | 119.9° |
C6 | C7 | H15 | 108.6° | 109.5° |
C6 | C7 | H16 | 108.7° | 109.5° |
C6 | C5 | C4 | 120.8° | 120.3° |
C6 | C5 | H14 | 119.6° | 119.9° |
C3 | C4 | C5 | 120.3° | 120.1° |
C4 | C3 | H12 | 120.2° | 120.1° |
C3 | C4 | H13 | 119.9° | 119.9° |
C5 | C4 | H13 | 119.8° | 119.9° |
C4 | C5 | H14 | 119.6° | 119.8° |
H1 | C12 | H2 | 109.4° | 109.3° |
H3 | C14 | H4 | 109.5° | 109.4° |
H9 | C22 | H22 | 109.5° | 110.5° |
H10 | C23 | H23 | 109.5° | 110.7° |
H15 | C7 | H16 | 109.5° | 109.5° |
H17 | C8 | H18 | 109.5° | 109.7° |
H19 | C9 | H20 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C22 | N4 | H9 | 119.6° | 118.7° |
C23 | C22 | N4 | H22 | 119.6° | 118.6° |
C22 | C23 | N5 | H10 | 118.5° | 118.5° |
C22 | C23 | N5 | H23 | 118.5° | 118.4° |
C23 | C22 | N4 | C21 | 6.9° | 0.0° |
C22 | C23 | N5 | C21 | 4.2° | 0.0° |
C22 | C23 | N5 | C10 | 174.5° | 179.6° |
C23 | C22 | H9 | H22 | 121.1° | 122.7° |
C22 | C23 | H10 | H23 | 124.2° | 123.1° |
N4 | C22 | C23 | N5 | 6.5° | 0.0° |
C22 | N4 | C21 | N5 | 4.5° | 0.0° |
C22 | N4 | C21 | N3 | 174.6° | 180.0° |
N4 | C22 | H9 | H22 | 121.2° | 122.6° |
N4 | C22 | C23 | H10 | 125.0° | 118.4° |
N4 | C22 | C23 | H23 | 112.0° | 118.4° |
CL1 | C18 | C19 | C17 | 179.9° | 179.6° |
CL1 | C18 | C19 | C20 | 179.8° | 179.9° |
CL1 | C18 | C17 | C16 | 179.9° | 179.7° |
CL1 | C18 | C17 | H6 | 0.1° | 0.3° |
CL1 | C18 | C19 | H7 | 0.2° | 0.3° |
C23 | N5 | C21 | N4 | 0.1° | 0.0° |
C23 | N5 | C21 | C10 | 178.8° | 179.6° |
C23 | N5 | C21 | N3 | 179.1° | 179.9° |
C23 | N5 | C10 | C9 | 0.1° | 0.6° |
C23 | N5 | C10 | C11 | 179.6° | 179.6° |
N5 | C23 | C22 | H9 | 126.1° | 118.7° |
N5 | C23 | H10 | H23 | 124.2° | 123.0° |
N5 | C23 | C22 | H22 | 113.1° | 118.6° |
N4 | C21 | N5 | N3 | 179.1° | 180.0° |
N4 | C21 | N5 | C10 | 178.8° | 179.7° |
N4 | C21 | N3 | C14 | 2.2° | 0.3° |
N4 | C21 | N3 | C13 | 177.0° | 179.7° |
C21 | N4 | C22 | H9 | 126.5° | 118.7° |
C21 | N4 | C22 | H22 | 112.7° | 118.6° |
C18 | C19 | C20 | H7 | 180.0° | 179.8° |
C19 | C18 | C17 | C16 | 0.2° | 0.0° |
C18 | C19 | C20 | C15 | 0.3° | 0.5° |
C19 | C18 | C17 | H6 | 179.8° | 180.0° |
C18 | C19 | C20 | H8 | 179.7° | 180.0° |
C17 | C18 | C19 | C20 | 0.3° | 0.2° |
C18 | C17 | C16 | H6 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.0° | 0.1° |
C18 | C17 | C16 | H5 | 179.9° | 180.0° |
C17 | C18 | C19 | H7 | 179.7° | 179.9° |
C19 | C20 | C15 | H8 | 180.0° | 179.5° |
C19 | C20 | C15 | C16 | 0.1° | 0.5° |
C19 | C20 | C15 | C14 | 179.0° | 179.8° |
C17 | C16 | C15 | C20 | 0.0° | 0.3° |
C17 | C16 | C15 | H5 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 179.1° | 180.0° |
C20 | C15 | C16 | C14 | 179.1° | 179.7° |
C20 | C15 | C14 | N3 | 154.0° | 90.3° |
C20 | C15 | C14 | H3 | 33.5° | 29.7° |
C20 | C15 | C14 | H4 | 85.6° | 149.7° |
C20 | C15 | C16 | H5 | 180.0° | 179.8° |
C15 | C20 | C19 | H7 | 179.7° | 179.7° |
N5 | C21 | N3 | C14 | 178.8° | 179.7° |
N5 | C21 | N3 | C13 | 2.0° | 0.3° |
C21 | N5 | C10 | C9 | 178.7° | 179.9° |
C21 | N5 | C10 | C11 | 1.1° | 0.1° |
C21 | N5 | C23 | H10 | 122.7° | 118.5° |
C21 | N5 | C23 | H23 | 114.4° | 118.4° |
N3 | C21 | N5 | C10 | 0.3° | 0.3° |
C21 | N3 | C14 | C15 | 87.4° | 90.0° |
C21 | N3 | C14 | C13 | 179.2° | 180.0° |
C21 | N3 | C13 | C11 | 4.5° | 0.0° |
C21 | N3 | C13 | O1 | 174.2° | 180.0° |
C21 | N3 | C14 | H3 | 33.0° | 30.1° |
C21 | N3 | C14 | H4 | 152.1° | 150.0° |
N5 | C10 | C9 | C11 | 179.7° | 179.8° |
N5 | C10 | C9 | C8 | 165.6° | 163.4° |
N5 | C10 | C11 | C13 | 3.5° | 0.2° |
N5 | C10 | C11 | C12 | 179.0° | 179.7° |
C10 | N5 | C23 | H10 | 56.0° | 61.9° |
N5 | C10 | C9 | H19 | 74.1° | 76.4° |
N5 | C10 | C9 | H20 | 45.5° | 43.2° |
C10 | N5 | C23 | H23 | 67.0° | 61.2° |
C16 | C15 | C14 | N3 | 26.9° | 90.0° |
C16 | C15 | C14 | H3 | 147.4° | 150.0° |
C16 | C15 | C14 | H4 | 93.6° | 30.0° |
C15 | C16 | C17 | H6 | 180.0° | 179.9° |
C16 | C15 | C20 | H8 | 179.9° | 179.9° |
C15 | C14 | N3 | H3 | 120.5° | 120.0° |
C15 | C14 | N3 | H4 | 120.4° | 120.0° |
C15 | C14 | N3 | C13 | 91.8° | 90.0° |
C15 | C14 | H3 | H4 | 118.6° | 120.0° |
C14 | C15 | C16 | H5 | 0.9° | 0.1° |
C14 | C15 | C20 | H8 | 1.0° | 0.2° |
C14 | N3 | C13 | C11 | 176.3° | 180.0° |
C14 | N3 | C13 | O1 | 5.0° | 0.0° |
N3 | C14 | H3 | H4 | 118.7° | 120.0° |
N3 | C13 | C11 | C10 | 5.2° | 0.3° |
N3 | C13 | C11 | O1 | 178.7° | 180.0° |
N3 | C13 | C11 | C12 | 177.2° | 179.7° |
C13 | N3 | C14 | H3 | 147.8° | 150.0° |
C13 | N3 | C14 | H4 | 28.6° | 30.0° |
C10 | C9 | C8 | H19 | 120.2° | 120.2° |
C10 | C9 | C8 | H20 | 120.2° | 120.2° |
C9 | C10 | C11 | C13 | 176.2° | 179.6° |
C9 | C10 | C11 | C12 | 1.3° | 0.5° |
C10 | C9 | C8 | N2 | 45.6° | 50.0° |
C10 | C9 | C8 | H17 | 165.8° | 169.7° |
C10 | C9 | C8 | H18 | 74.7° | 69.8° |
C10 | C9 | H19 | H20 | 119.4° | 119.7° |
C8 | C9 | C10 | C11 | 14.6° | 16.8° |
C9 | C8 | N2 | H17 | 120.2° | 119.7° |
C9 | C8 | N2 | H18 | 120.2° | 119.8° |
C9 | C8 | N2 | C12 | 66.4° | 70.3° |
C9 | C8 | N2 | C7 | 167.6° | 166.5° |
C9 | C8 | H17 | H18 | 119.3° | 120.5° |
C8 | C9 | H19 | H20 | 119.4° | 119.7° |
C10 | C11 | C13 | C12 | 177.6° | 180.0° |
C10 | C11 | C13 | O1 | 173.4° | 179.8° |
C10 | C11 | C12 | N2 | 18.4° | 17.5° |
C10 | C11 | C12 | H1 | 101.7° | 102.8° |
C10 | C11 | C12 | H2 | 138.6° | 137.7° |
C11 | C10 | C9 | H19 | 105.6° | 103.4° |
C11 | C10 | C9 | H20 | 134.8° | 137.1° |
C13 | C11 | C12 | N2 | 159.1° | 162.5° |
C13 | C11 | C12 | H1 | 80.8° | 77.1° |
C13 | C11 | C12 | H2 | 38.9° | 42.3° |
O1 | C13 | C11 | C12 | 4.2° | 0.3° |
C11 | C12 | N2 | C8 | 50.1° | 52.0° |
C11 | C12 | N2 | H1 | 120.1° | 120.4° |
C11 | C12 | N2 | H2 | 120.1° | 120.2° |
C11 | C12 | N2 | C7 | 174.9° | 175.3° |
C11 | C12 | H1 | H2 | 119.6° | 119.4° |
N1 | C1 | C2 | C24 | 93.5° | 2.9° |
N1 | C1 | C2 | C3 | 87.4° | 176.8° |
C8 | N2 | C12 | C7 | 124.7° | 123.3° |
C8 | N2 | C7 | C6 | 150.6° | 170.0° |
C8 | N2 | C12 | H1 | 70.0° | 68.3° |
C8 | N2 | C12 | H2 | 170.2° | 172.2° |
C8 | N2 | C7 | H15 | 30.1° | 70.0° |
C8 | N2 | C7 | H16 | 88.9° | 50.0° |
N2 | C8 | H17 | H18 | 119.3° | 120.6° |
N2 | C8 | C9 | H19 | 74.6° | 70.2° |
N2 | C8 | C9 | H20 | 165.7° | 170.2° |
C1 | C2 | C24 | C3 | 179.1° | 179.7° |
C1 | C2 | C24 | C6 | 179.1° | 180.0° |
C1 | C2 | C3 | C4 | 179.0° | 180.0° |
C1 | C2 | C24 | H11 | 1.0° | 0.1° |
C1 | C2 | C3 | H12 | 1.0° | 0.0° |
C12 | N2 | C7 | C6 | 83.9° | 67.3° |
N2 | C12 | H1 | H2 | 119.6° | 119.4° |
C12 | N2 | C7 | H15 | 155.7° | 52.7° |
C12 | N2 | C7 | H16 | 36.6° | 172.7° |
C12 | N2 | C8 | H17 | 173.4° | 170.0° |
C12 | N2 | C8 | H18 | 53.8° | 49.5° |
N2 | C7 | C6 | C24 | 62.1° | 90.0° |
N2 | C7 | C6 | H15 | 120.5° | 120.0° |
N2 | C7 | C6 | H16 | 120.5° | 120.0° |
N2 | C7 | C6 | C5 | 117.5° | 90.0° |
C7 | N2 | C12 | H1 | 54.7° | 55.0° |
C7 | N2 | C12 | H2 | 65.0° | 64.5° |
N2 | C7 | H15 | H16 | 118.5° | 120.0° |
C7 | N2 | C8 | H17 | 47.4° | 46.8° |
C7 | N2 | C8 | H18 | 72.2° | 73.8° |
C2 | C24 | C6 | H11 | 180.0° | 180.0° |
C2 | C24 | C6 | C7 | 179.6° | 180.0° |
C2 | C24 | C6 | C5 | 0.0° | 0.0° |
C24 | C2 | C3 | C4 | 0.1° | 0.3° |
C24 | C2 | C3 | H12 | 179.9° | 179.7° |
C6 | C24 | C2 | C3 | 0.0° | 0.3° |
C24 | C6 | C7 | C5 | 179.6° | 180.0° |
C24 | C6 | C5 | C4 | 0.1° | 0.3° |
C24 | C6 | C5 | H14 | 179.9° | 180.0° |
C24 | C6 | C7 | H15 | 58.4° | 150.0° |
C24 | C6 | C7 | H16 | 177.4° | 29.9° |
C2 | C3 | C4 | H12 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C3 | C2 | C24 | H11 | 179.9° | 179.7° |
C2 | C3 | C4 | H13 | 179.8° | 180.0° |
C7 | C6 | C5 | C4 | 179.7° | 179.7° |
C7 | C6 | C24 | H11 | 0.3° | 0.0° |
C7 | C6 | C5 | H14 | 0.3° | 0.0° |
C6 | C7 | H15 | H16 | 118.5° | 120.1° |
C6 | C5 | C4 | C3 | 0.2° | 0.3° |
C6 | C5 | C4 | H14 | 180.0° | 179.7° |
C5 | C6 | C24 | H11 | 179.9° | 180.0° |
C6 | C5 | C4 | H13 | 179.8° | 179.7° |
C5 | C6 | C7 | H15 | 122.0° | 29.9° |
C5 | C6 | C7 | H16 | 3.0° | 150.0° |
C3 | C4 | C5 | H13 | 180.0° | 179.9° |
C3 | C4 | C5 | H14 | 179.8° | 180.0° |
C5 | C4 | C3 | H12 | 179.8° | 180.0° |
H5 | C16 | C17 | H6 | 0.1° | 0.0° |
H7 | C19 | C20 | H8 | 0.3° | 0.2° |
H9 | C22 | C23 | H10 | 115.4° | 122.9° |
H9 | C22 | C23 | H23 | 7.6° | 0.3° |
H10 | C23 | C22 | H22 | 5.4° | 0.2° |
H12 | C3 | C4 | H13 | 0.2° | 0.1° |
H13 | C4 | C5 | H14 | 0.2° | 0.0° |
H17 | C8 | C9 | H19 | 45.6° | 49.5° |
H17 | C8 | C9 | H20 | 74.0° | 70.1° |
H18 | C8 | C9 | H19 | 165.1° | 170.0° |
H18 | C8 | C9 | H20 | 45.5° | 50.4° |
H22 | C22 | C23 | H23 | 128.4° | 123.0° |