88J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
CL13 | C12 | sing | 1.74Å | 1.72Å | |
C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.48Å | 1.44Å | |
C12 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
C12 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
C14 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
O22 | C21 | sing | 1.43Å | 1.41Å | |
C1 | N2 | sing | 1.47Å | 1.44Å | |
C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
C11 | C6 | sing | 1.42Å | 1.37Å | Aromatic |
C28 | N27 | sing | 1.46Å | 1.45Å | |
C4 | N2 | sing | 1.38Å | 1.41Å | |
C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C3 | sing | 1.47Å | 1.45Å | |
N27 | C26 | sing | 1.35Å | 1.36Å | Aromatic |
N27 | C23 | sing | 1.37Å | 1.36Å | Aromatic |
C21 | C23 | sing | 1.51Å | 1.47Å | |
C21 | C9 | sing | 1.51Å | 1.49Å | |
C21 | C29 | sing | 1.51Å | 1.50Å | |
C26 | N25 | doub | 1.31Å | 1.31Å | Aromatic |
C23 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
N25 | C24 | sing | 1.34Å | 1.37Å | Aromatic |
C6 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
C30 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
C29 | C34 | sing | 1.39Å | 1.37Å | Aromatic |
C8 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
C31 | N32 | doub | 1.32Å | 1.33Å | Aromatic |
C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
N32 | C33 | sing | 1.32Å | 1.33Å | Aromatic |
C18 | H46 | sing | 1.08Å | 1.08Å | |
C17 | H45 | sing | 1.08Å | 1.08Å | |
C19 | H47 | sing | 1.08Å | 1.08Å | |
C16 | H44 | sing | 1.08Å | 1.08Å | |
C20 | H48 | sing | 1.08Å | 1.08Å | |
C8 | H42 | sing | 1.08Å | 1.08Å | |
C7 | H41 | sing | 1.08Å | 1.08Å | |
C30 | H55 | sing | 1.08Å | 1.08Å | |
C34 | H58 | sing | 1.08Å | 1.08Å | |
C10 | H43 | sing | 1.08Å | 1.08Å | |
C31 | H56 | sing | 1.08Å | 1.08Å | |
C33 | H57 | sing | 1.08Å | 1.08Å | |
C24 | H50 | sing | 1.08Å | 1.08Å | |
C26 | H51 | sing | 1.08Å | 1.08Å | |
C28 | H54 | sing | 1.09Å | 1.10Å | |
C28 | H53 | sing | 1.09Å | 1.10Å | |
C28 | H52 | sing | 1.09Å | 1.10Å | |
C1 | H36 | sing | 1.09Å | 1.10Å | |
C1 | H37 | sing | 1.09Å | 1.10Å | |
C1 | H35 | sing | 1.09Å | 1.10Å | |
C3 | H38 | sing | 1.09Å | 1.10Å | |
C3 | H39 | sing | 1.09Å | 1.10Å | |
C3 | H40 | sing | 1.09Å | 1.10Å | |
O22 | H49 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | C16 | 120.5° | 120.2° |
C17 | C18 | C19 | 119.9° | 120.2° |
C17 | C18 | H46 | 120.0° | 119.9° |
C18 | C17 | H45 | 119.7° | 119.9° |
C17 | C16 | C15 | 119.5° | 119.8° |
C16 | C17 | H45 | 119.8° | 120.0° |
C17 | C16 | H44 | 120.2° | 120.1° |
C18 | C19 | C20 | 119.5° | 120.2° |
C19 | C18 | H46 | 120.1° | 119.9° |
C18 | C19 | H47 | 120.2° | 119.9° |
C16 | C15 | C20 | 119.9° | 119.8° |
C16 | C15 | C14 | 121.5° | 120.1° |
C15 | C16 | H44 | 120.3° | 120.1° |
C19 | C20 | C15 | 120.6° | 119.9° |
C20 | C19 | H47 | 120.2° | 120.0° |
C19 | C20 | H48 | 119.7° | 120.1° |
CL13 | C12 | C14 | 118.6° | 120.9° |
CL13 | C12 | C11 | 119.4° | 120.9° |
C20 | C15 | C14 | 118.6° | 120.1° |
C15 | C20 | H48 | 119.7° | 120.1° |
C15 | C14 | C12 | 118.2° | 120.3° |
C15 | C14 | C4 | 123.3° | 120.3° |
C14 | C12 | C11 | 122.0° | 118.1° |
C12 | C14 | C4 | 118.4° | 119.4° |
C12 | C11 | C10 | 122.1° | 121.2° |
C12 | C11 | C6 | 116.6° | 119.2° |
C14 | C4 | N2 | 119.8° | 119.3° |
C14 | C4 | N5 | 120.2° | 121.4° |
O22 | C21 | C23 | 106.1° | 109.5° |
O22 | C21 | C9 | 108.1° | 109.5° |
O22 | C21 | C29 | 105.2° | 109.4° |
C21 | O22 | H49 | 109.5° | 114.0° |
C1 | N2 | C4 | 116.1° | 111.0° |
C1 | N2 | C3 | 116.8° | 111.0° |
N2 | C1 | H36 | 109.5° | 109.5° |
N2 | C1 | H37 | 109.5° | 109.5° |
N2 | C1 | H35 | 109.5° | 109.4° |
C11 | C10 | C9 | 120.5° | 119.7° |
C10 | C11 | C6 | 121.3° | 119.6° |
C11 | C10 | H43 | 119.7° | 120.1° |
C10 | C9 | C21 | 121.2° | 119.6° |
C10 | C9 | C8 | 118.6° | 120.8° |
C9 | C10 | H43 | 119.7° | 120.2° |
C11 | C6 | N5 | 122.1° | 120.2° |
C11 | C6 | C7 | 117.6° | 119.0° |
C28 | N27 | C26 | 125.2° | 126.4° |
C28 | N27 | C23 | 126.8° | 126.4° |
N27 | C28 | H54 | 109.5° | 109.5° |
N27 | C28 | H53 | 109.5° | 109.5° |
N27 | C28 | H52 | 109.5° | 109.5° |
N2 | C4 | N5 | 120.0° | 119.3° |
C4 | N2 | C3 | 110.5° | 111.0° |
C4 | N5 | C6 | 120.8° | 121.6° |
N2 | C3 | H38 | 109.5° | 109.4° |
N2 | C3 | H39 | 109.4° | 109.5° |
N2 | C3 | H40 | 109.5° | 109.5° |
C26 | N27 | C23 | 107.9° | 107.2° |
N27 | C26 | N25 | 111.9° | 108.7° |
N27 | C26 | H51 | 124.0° | 125.7° |
N27 | C23 | C21 | 122.7° | 126.6° |
N27 | C23 | C24 | 104.2° | 106.8° |
C23 | C21 | C9 | 115.9° | 109.5° |
C23 | C21 | C29 | 112.7° | 109.4° |
C21 | C23 | C24 | 133.2° | 126.5° |
C9 | C21 | C29 | 108.2° | 109.5° |
C21 | C9 | C8 | 120.2° | 119.6° |
C21 | C29 | C30 | 120.4° | 120.8° |
C21 | C29 | C34 | 120.9° | 120.8° |
C26 | N25 | C24 | 104.3° | 109.3° |
N25 | C26 | H51 | 124.1° | 125.7° |
C23 | C24 | N25 | 111.8° | 108.0° |
C23 | C24 | H50 | 124.1° | 126.0° |
C9 | C8 | C7 | 120.4° | 121.0° |
C9 | C8 | H42 | 119.8° | 119.5° |
N25 | C24 | H50 | 124.1° | 126.0° |
N5 | C6 | C7 | 120.3° | 120.8° |
C6 | C7 | C8 | 121.6° | 119.9° |
C6 | C7 | H41 | 119.2° | 120.1° |
C29 | C30 | C31 | 118.8° | 119.1° |
C30 | C29 | C34 | 118.7° | 118.5° |
C29 | C30 | H55 | 120.6° | 120.5° |
C30 | C31 | N32 | 123.7° | 120.7° |
C31 | C30 | H55 | 120.6° | 120.4° |
C30 | C31 | H56 | 118.2° | 119.6° |
C29 | C34 | C33 | 118.4° | 119.1° |
C29 | C34 | H58 | 120.8° | 120.5° |
C7 | C8 | H42 | 119.8° | 119.5° |
C8 | C7 | H41 | 119.2° | 120.1° |
C31 | N32 | C33 | 116.3° | 121.7° |
N32 | C31 | H56 | 118.1° | 119.6° |
C34 | C33 | N32 | 124.2° | 120.8° |
C33 | C34 | H58 | 120.8° | 120.4° |
C34 | C33 | H57 | 117.9° | 119.6° |
N32 | C33 | H57 | 117.9° | 119.6° |
H54 | C28 | H53 | 109.4° | 109.5° |
H54 | C28 | H52 | 109.4° | 109.4° |
H53 | C28 | H52 | 109.5° | 109.5° |
H36 | C1 | H37 | 109.5° | 109.5° |
H36 | C1 | H35 | 109.4° | 109.5° |
H37 | C1 | H35 | 109.5° | 109.5° |
H38 | C3 | H39 | 109.5° | 109.5° |
H38 | C3 | H40 | 109.5° | 109.5° |
H39 | C3 | H40 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | C16 | H45 | 180.0° | 180.0° |
C17 | C18 | C19 | H46 | 180.0° | 179.7° |
C18 | C17 | C16 | C15 | 0.4° | 0.0° |
C17 | C18 | C19 | C20 | 0.3° | 0.3° |
C17 | C18 | C19 | H47 | 179.6° | 179.8° |
C18 | C17 | C16 | H44 | 179.6° | 180.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C17 | C16 | C15 | H44 | 180.0° | 179.9° |
C17 | C16 | C15 | C20 | 0.6° | 0.2° |
C17 | C16 | C15 | C14 | 178.3° | 180.0° |
C16 | C17 | C18 | H46 | 179.7° | 179.7° |
C18 | C19 | C20 | H47 | 180.0° | 180.0° |
C18 | C19 | C20 | C15 | 0.5° | 0.6° |
C19 | C18 | C17 | H45 | 179.7° | 180.0° |
C18 | C19 | C20 | H48 | 179.5° | 180.0° |
C16 | C15 | C20 | C19 | 0.6° | 0.5° |
C16 | C15 | C20 | C14 | 177.8° | 179.7° |
C16 | C15 | C14 | C12 | 61.5° | 65.0° |
C16 | C15 | C14 | C4 | 121.8° | 115.0° |
C15 | C16 | C17 | H45 | 179.6° | 180.0° |
C16 | C15 | C20 | H48 | 179.4° | 180.0° |
C19 | C20 | C15 | H48 | 180.0° | 179.5° |
C19 | C20 | C15 | C14 | 178.5° | 179.7° |
C20 | C19 | C18 | H46 | 179.6° | 180.0° |
CL13 | C12 | C14 | C15 | 4.2° | 0.0° |
CL13 | C12 | C14 | C11 | 180.0° | 180.0° |
CL13 | C12 | C14 | C4 | 179.0° | 180.0° |
CL13 | C12 | C11 | C10 | 0.6° | 0.0° |
CL13 | C12 | C11 | C6 | 179.7° | 179.2° |
C20 | C15 | C14 | C12 | 116.3° | 114.7° |
C20 | C15 | C14 | C4 | 60.4° | 65.2° |
C15 | C20 | C19 | H47 | 179.5° | 179.5° |
C20 | C15 | C16 | H44 | 179.4° | 179.7° |
C15 | C14 | C12 | C4 | 176.8° | 179.9° |
C15 | C14 | C12 | C11 | 175.8° | 180.0° |
C15 | C14 | C4 | N2 | 1.9° | 0.1° |
C15 | C14 | C4 | N5 | 176.3° | 179.3° |
C14 | C15 | C16 | H44 | 1.6° | 0.0° |
C14 | C15 | C20 | H48 | 1.5° | 0.3° |
C14 | C12 | C11 | C10 | 179.4° | 180.0° |
C14 | C12 | C11 | C6 | 0.3° | 0.8° |
C12 | C14 | C4 | N2 | 178.5° | 180.0° |
C12 | C14 | C4 | N5 | 0.4° | 0.8° |
C11 | C12 | C14 | C4 | 1.0° | 0.0° |
C12 | C11 | C10 | C6 | 179.7° | 179.2° |
C12 | C11 | C10 | C9 | 180.0° | 180.0° |
C12 | C11 | C6 | N5 | 1.0° | 0.8° |
C12 | C11 | C6 | C7 | 179.8° | 179.8° |
C12 | C11 | C10 | H43 | 0.0° | 0.8° |
C14 | C4 | N2 | C1 | 59.4° | 124.2° |
C14 | C4 | N2 | N5 | 178.2° | 179.2° |
C14 | C4 | N2 | C3 | 164.6° | 111.8° |
C14 | C4 | N5 | C6 | 0.9° | 0.8° |
O22 | C21 | C9 | C10 | 3.7° | 9.3° |
O22 | C21 | C23 | N27 | 53.2° | 56.8° |
O22 | C21 | C23 | C9 | 120.0° | 120.0° |
O22 | C21 | C23 | C29 | 114.6° | 119.9° |
O22 | C21 | C9 | C29 | 113.5° | 120.0° |
O22 | C21 | C23 | C24 | 126.6° | 123.1° |
O22 | C21 | C9 | C8 | 174.6° | 170.7° |
O22 | C21 | C29 | C30 | 37.2° | 30.1° |
O22 | C21 | C29 | C34 | 143.2° | 150.0° |
C1 | N2 | C4 | C3 | 135.9° | 124.0° |
C1 | N2 | C4 | N5 | 122.4° | 56.6° |
N2 | C1 | H36 | H37 | 120.0° | 120.0° |
N2 | C1 | H36 | H35 | 120.0° | 120.0° |
N2 | C1 | H37 | H35 | 120.0° | 120.0° |
C1 | N2 | C3 | H38 | 180.0° | 179.0° |
C1 | N2 | C3 | H39 | 60.0° | 61.0° |
C1 | N2 | C3 | H40 | 60.0° | 59.0° |
C11 | C10 | C9 | H43 | 180.0° | 179.2° |
C11 | C10 | C9 | C21 | 178.8° | 179.5° |
C11 | C10 | C9 | C8 | 0.4° | 0.6° |
C10 | C11 | C6 | N5 | 179.3° | 180.0° |
C10 | C11 | C6 | C7 | 0.1° | 0.6° |
C9 | C10 | C11 | C6 | 0.3° | 0.8° |
C10 | C9 | C21 | C23 | 115.1° | 110.7° |
C10 | C9 | C21 | C8 | 178.4° | 179.9° |
C10 | C9 | C21 | C29 | 117.2° | 129.3° |
C10 | C9 | C8 | C7 | 0.4° | 0.1° |
C10 | C9 | C8 | H42 | 179.6° | 179.7° |
C11 | C6 | N5 | C4 | 1.6° | 0.0° |
C11 | C6 | N5 | C7 | 179.2° | 179.4° |
C11 | C6 | C7 | C8 | 0.1° | 0.1° |
C11 | C6 | C7 | H41 | 179.9° | 180.0° |
C6 | C11 | C10 | H43 | 179.7° | 180.0° |
C28 | N27 | C26 | C23 | 178.9° | 180.0° |
C28 | N27 | C23 | C21 | 0.8° | 0.2° |
C28 | N27 | C26 | N25 | 179.2° | 180.0° |
C28 | N27 | C23 | C24 | 179.1° | 179.9° |
C28 | N27 | C26 | H51 | 0.8° | 0.1° |
N27 | C28 | H54 | H53 | 120.0° | 120.0° |
N27 | C28 | H54 | H52 | 120.0° | 120.0° |
N27 | C28 | H53 | H52 | 120.0° | 120.0° |
N2 | C4 | N5 | C6 | 177.3° | 179.9° |
C4 | N2 | C1 | H36 | 180.0° | 60.0° |
C4 | N2 | C1 | H37 | 60.0° | 180.0° |
C4 | N2 | C1 | H35 | 60.0° | 60.0° |
C4 | N2 | C3 | H38 | 44.4° | 55.0° |
C4 | N2 | C3 | H39 | 75.6° | 175.0° |
C4 | N2 | C3 | H40 | 164.4° | 65.0° |
N5 | C4 | N2 | C3 | 13.5° | 67.4° |
C4 | N5 | C6 | C7 | 179.2° | 179.4° |
C3 | N2 | C1 | H36 | 46.8° | 64.0° |
C3 | N2 | C1 | H37 | 73.2° | 56.0° |
C3 | N2 | C1 | H35 | 166.8° | 176.0° |
N2 | C3 | H38 | H39 | 120.0° | 120.0° |
N2 | C3 | H38 | H40 | 120.0° | 120.0° |
N2 | C3 | H39 | H40 | 120.0° | 120.0° |
C26 | N27 | C23 | C21 | 179.7° | 179.8° |
N27 | C26 | N25 | H51 | 180.0° | 179.9° |
C26 | N27 | C23 | C24 | 0.2° | 0.1° |
N27 | C26 | N25 | C24 | 0.2° | 0.2° |
C26 | N27 | C28 | H54 | 180.0° | 90.0° |
C26 | N27 | C28 | H53 | 60.0° | 150.0° |
C26 | N27 | C28 | H52 | 60.0° | 29.9° |
N27 | C23 | C21 | C24 | 179.9° | 179.9° |
N27 | C23 | C21 | C9 | 173.2° | 176.8° |
N27 | C23 | C21 | C29 | 61.4° | 63.2° |
C23 | N27 | C26 | N25 | 0.3° | 0.0° |
N27 | C23 | C24 | N25 | 0.1° | 0.2° |
N27 | C23 | C24 | H50 | 179.9° | 179.9° |
C23 | N27 | C26 | H51 | 179.7° | 179.9° |
C23 | N27 | C28 | H54 | 1.3° | 90.0° |
C23 | N27 | C28 | H53 | 118.7° | 30.0° |
C23 | N27 | C28 | H52 | 121.3° | 150.1° |
C23 | C21 | C9 | C29 | 127.6° | 120.0° |
C23 | C21 | C9 | C8 | 66.5° | 69.3° |
C21 | C23 | C24 | N25 | 179.8° | 179.7° |
C23 | C21 | C29 | C30 | 152.4° | 150.0° |
C23 | C21 | C29 | C34 | 28.0° | 30.0° |
C21 | C23 | C24 | H50 | 0.2° | 0.0° |
C23 | C21 | O22 | H49 | 180.0° | 180.0° |
C9 | C21 | C23 | C24 | 6.7° | 3.1° |
C9 | C21 | C29 | C30 | 78.2° | 90.0° |
C9 | C21 | C29 | C34 | 101.4° | 90.0° |
C21 | C9 | C8 | C7 | 178.8° | 180.0° |
C21 | C9 | C8 | H42 | 1.2° | 0.2° |
C21 | C9 | C10 | H43 | 1.2° | 0.3° |
C9 | C21 | O22 | H49 | 55.1° | 60.0° |
C29 | C21 | C23 | C24 | 118.7° | 116.9° |
C29 | C21 | C9 | C8 | 61.1° | 50.7° |
C21 | C29 | C30 | C34 | 179.6° | 179.9° |
C21 | C29 | C30 | C31 | 179.7° | 180.0° |
C21 | C29 | C34 | C33 | 179.7° | 180.0° |
C21 | C29 | C30 | H55 | 0.3° | 0.3° |
C21 | C29 | C34 | H58 | 0.3° | 0.1° |
C29 | C21 | O22 | H49 | 60.4° | 60.1° |
C26 | N25 | C24 | C23 | 0.1° | 0.3° |
C26 | N25 | C24 | H50 | 180.0° | 180.0° |
C23 | C24 | N25 | H50 | 180.0° | 179.7° |
C9 | C8 | C7 | C6 | 0.3° | 0.2° |
C9 | C8 | C7 | H42 | 180.0° | 179.8° |
C9 | C8 | C7 | H41 | 179.7° | 179.8° |
C8 | C9 | C10 | H43 | 179.6° | 179.8° |
C24 | N25 | C26 | H51 | 179.8° | 180.0° |
N5 | C6 | C7 | C8 | 179.3° | 179.5° |
N5 | C6 | C7 | H41 | 0.7° | 0.6° |
C6 | C7 | C8 | H41 | 180.0° | 180.0° |
C6 | C7 | C8 | H42 | 179.8° | 180.0° |
C29 | C30 | C31 | H55 | 180.0° | 179.7° |
C29 | C30 | C31 | N32 | 0.1° | 0.0° |
C30 | C29 | C34 | C33 | 0.1° | 0.1° |
C30 | C29 | C34 | H58 | 179.9° | 180.0° |
C29 | C30 | C31 | H56 | 179.9° | 180.0° |
C31 | C30 | C29 | C34 | 0.1° | 0.0° |
C30 | C31 | N32 | H56 | 180.0° | 180.0° |
C30 | C31 | N32 | C33 | 0.2° | 0.0° |
C29 | C34 | C33 | H58 | 180.0° | 179.9° |
C29 | C34 | C33 | N32 | 0.0° | 0.0° |
C34 | C29 | C30 | H55 | 179.9° | 179.7° |
C29 | C34 | C33 | H57 | 179.9° | 180.0° |
C31 | N32 | C33 | C34 | 0.1° | 0.0° |
N32 | C31 | C30 | H55 | 179.9° | 179.7° |
C31 | N32 | C33 | H57 | 179.9° | 180.0° |
C34 | C33 | N32 | H57 | 180.0° | 180.0° |
N32 | C33 | C34 | H58 | 180.0° | 179.9° |
C33 | N32 | C31 | H56 | 179.8° | 180.0° |
H46 | C18 | C17 | H45 | 0.3° | 0.3° |
H46 | C18 | C19 | H47 | 0.4° | 0.0° |
H45 | C17 | C16 | H44 | 0.4° | 0.0° |
H47 | C19 | C20 | H48 | 0.5° | 0.0° |
H42 | C8 | C7 | H41 | 0.2° | 0.0° |
H55 | C30 | C31 | H56 | 0.1° | 0.3° |
H58 | C34 | C33 | H57 | 0.0° | 0.1° |
H54 | C28 | H53 | H52 | 119.9° | 119.9° |
H36 | C1 | H37 | H35 | 120.0° | 120.0° |
H38 | C3 | H39 | H40 | 120.0° | 120.1° |