4L9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F34 | C32 | sing | 1.35Å | 1.34Å | |
C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C33 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | F35 | sing | 1.35Å | 1.32Å | |
C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C27 | sing | 1.51Å | 1.49Å | |
C27 | C25 | sing | 1.51Å | 1.49Å | |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
N24 | C25 | sing | 1.35Å | 1.33Å | |
N24 | C2 | sing | 1.47Å | 1.45Å | |
C25 | O26 | doub | 1.21Å | 1.22Å | |
O5 | C4 | doub | 1.21Å | 1.24Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | C4 | sing | 1.51Å | 1.51Å | |
C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | N6 | sing | 1.35Å | 1.34Å | |
C18 | C12 | sing | 1.51Å | 1.55Å | |
N6 | C7 | sing | 1.46Å | 1.46Å | |
O16 | C15 | doub | 1.21Å | 1.24Å | |
C17 | N14 | sing | 1.47Å | 1.49Å | |
C15 | N14 | sing | 1.26Å | 1.30Å | |
C15 | C7 | sing | 1.49Å | 1.50Å | |
N14 | C12 | sing | 1.45Å | 1.46Å | |
C7 | C9 | sing | 1.54Å | 1.57Å | |
C12 | C11 | sing | 1.48Å | 1.54Å | |
C11 | C10 | doub | 1.22Å | 1.22Å | |
C9 | C10 | sing | 1.50Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
N6 | H5 | sing | 0.97Å | 1.00Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C20 | H13 | sing | 1.08Å | 1.08Å | |
C21 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C31 | H18 | sing | 1.08Å | 1.08Å | |
C33 | H19 | sing | 1.08Å | 1.08Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
N24 | H24 | sing | 0.97Å | 1.00Å | |
C29 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F34 | C32 | C31 | 121.1° | 120.0° |
F34 | C32 | C33 | 115.8° | 120.0° |
C31 | C32 | C33 | 123.1° | 120.0° |
C32 | C31 | C30 | 115.5° | 119.9° |
C32 | C31 | H18 | 122.3° | 120.1° |
C32 | C33 | C28 | 120.1° | 120.0° |
C32 | C33 | H19 | 119.9° | 120.0° |
C31 | C30 | F35 | 119.3° | 120.0° |
C31 | C30 | C29 | 122.9° | 120.0° |
C30 | C31 | H18 | 122.3° | 120.0° |
C33 | C28 | C29 | 119.6° | 120.0° |
C33 | C28 | C27 | 115.6° | 120.0° |
C28 | C33 | H19 | 119.9° | 119.9° |
F35 | C30 | C29 | 117.7° | 120.0° |
C30 | C29 | C28 | 118.7° | 120.0° |
C30 | C29 | H25 | 120.7° | 120.0° |
C29 | C28 | C27 | 124.8° | 120.0° |
C28 | C29 | H25 | 120.7° | 120.0° |
C28 | C27 | C25 | 111.9° | 109.5° |
C28 | C27 | H16 | 108.9° | 109.5° |
C28 | C27 | H17 | 108.8° | 109.5° |
C27 | C25 | N24 | 116.0° | 120.0° |
C27 | C25 | O26 | 122.6° | 120.0° |
C25 | C27 | H16 | 108.8° | 109.4° |
C25 | C27 | H17 | 108.9° | 109.5° |
C20 | C21 | C22 | 119.7° | 120.1° |
C21 | C20 | C19 | 119.7° | 120.0° |
C21 | C20 | H13 | 120.2° | 120.0° |
C20 | C21 | H14 | 120.1° | 120.0° |
C21 | C22 | C23 | 120.1° | 120.0° |
C22 | C21 | H14 | 120.2° | 120.0° |
C21 | C22 | H15 | 120.0° | 120.1° |
C20 | C19 | C18 | 122.1° | 120.0° |
C20 | C19 | H12 | 118.9° | 120.0° |
C19 | C20 | H13 | 120.2° | 120.0° |
C22 | C23 | C18 | 121.1° | 120.0° |
C23 | C22 | H15 | 119.9° | 120.0° |
C22 | C23 | H23 | 119.4° | 120.0° |
C25 | N24 | C2 | 120.9° | 120.0° |
N24 | C25 | O26 | 121.3° | 120.0° |
C25 | N24 | H24 | 119.5° | 120.0° |
N24 | C2 | C1 | 107.2° | 109.5° |
N24 | C2 | C4 | 111.0° | 109.4° |
N24 | C2 | H4 | 110.5° | 109.5° |
C2 | N24 | H24 | 119.6° | 120.0° |
O5 | C4 | C2 | 120.9° | 120.0° |
O5 | C4 | N6 | 123.3° | 120.0° |
C1 | C2 | C4 | 109.0° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.4° |
C2 | C1 | H2 | 109.4° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C1 | C2 | H4 | 109.5° | 109.5° |
C19 | C18 | C23 | 117.3° | 119.9° |
C19 | C18 | C12 | 117.1° | 120.0° |
C18 | C19 | H12 | 119.0° | 120.0° |
C2 | C4 | N6 | 115.7° | 120.0° |
C4 | C2 | H4 | 109.6° | 109.5° |
C23 | C18 | C12 | 125.6° | 120.0° |
C18 | C23 | H23 | 119.4° | 120.0° |
C4 | N6 | C7 | 119.4° | 120.0° |
C4 | N6 | H5 | 120.3° | 120.0° |
C18 | C12 | N14 | 106.8° | 108.4° |
C18 | C12 | C11 | 117.5° | 108.5° |
C18 | C12 | H11 | 105.2° | 108.4° |
N6 | C7 | C15 | 115.3° | 109.5° |
N6 | C7 | C9 | 113.4° | 109.5° |
C7 | N6 | H5 | 120.3° | 119.9° |
N6 | C7 | H6 | 106.1° | 109.5° |
O16 | C15 | N14 | 113.2° | 110.0° |
O16 | C15 | C7 | 117.8° | 110.0° |
C17 | N14 | C15 | 121.4° | 115.3° |
C17 | N14 | C12 | 118.1° | 115.3° |
N14 | C17 | H20 | 109.5° | 109.5° |
N14 | C17 | H21 | 109.5° | 109.5° |
N14 | C17 | H22 | 109.5° | 109.5° |
N14 | C15 | C7 | 129.0° | 140.0° |
C15 | N14 | C12 | 120.4° | 129.4° |
C15 | C7 | C9 | 110.3° | 109.3° |
C15 | C7 | H6 | 105.7° | 109.5° |
N14 | C12 | C11 | 114.8° | 114.5° |
N14 | C12 | H11 | 106.1° | 108.5° |
C7 | C9 | C10 | 110.8° | 109.2° |
C9 | C7 | H6 | 105.0° | 109.5° |
C7 | C9 | H7 | 109.2° | 109.5° |
C7 | C9 | H8 | 109.1° | 109.5° |
C12 | C11 | C10 | 131.3° | 133.9° |
C12 | C11 | H10 | 114.3° | 113.1° |
C11 | C12 | H11 | 105.4° | 108.5° |
C11 | C10 | C9 | 133.0° | 137.5° |
C11 | C10 | H9 | 113.5° | 111.3° |
C10 | C11 | H10 | 114.3° | 113.0° |
C10 | C9 | H7 | 109.1° | 109.5° |
C10 | C9 | H8 | 109.2° | 109.5° |
C9 | C10 | H9 | 113.5° | 111.2° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.4° |
H7 | C9 | H8 | 109.5° | 109.6° |
H16 | C27 | H17 | 109.5° | 109.5° |
H20 | C17 | H21 | 109.5° | 109.4° |
H20 | C17 | H22 | 109.4° | 109.6° |
H21 | C17 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F34 | C32 | C31 | C33 | 178.5° | 179.9° |
F34 | C32 | C31 | C30 | 179.2° | 180.0° |
F34 | C32 | C33 | C28 | 178.9° | 180.0° |
F34 | C32 | C31 | H18 | 0.8° | 0.0° |
F34 | C32 | C33 | H19 | 1.1° | 0.0° |
C32 | C31 | C30 | H18 | 180.0° | 179.9° |
C31 | C32 | C33 | C28 | 2.5° | 0.0° |
C32 | C31 | C30 | F35 | 179.9° | 180.0° |
C32 | C31 | C30 | C29 | 1.9° | 0.2° |
C31 | C32 | C33 | H19 | 177.4° | 179.9° |
C33 | C32 | C31 | C30 | 2.3° | 0.1° |
C32 | C33 | C28 | H19 | 180.0° | 180.0° |
C32 | C33 | C28 | C29 | 2.2° | 0.3° |
C32 | C33 | C28 | C27 | 179.0° | 180.0° |
C33 | C32 | C31 | H18 | 177.7° | 180.0° |
C31 | C30 | F35 | C29 | 178.1° | 179.8° |
C31 | C30 | C29 | C28 | 1.7° | 0.5° |
C31 | C30 | C29 | H25 | 178.3° | 179.8° |
C33 | C28 | C29 | C30 | 1.8° | 0.5° |
C33 | C28 | C29 | C27 | 176.5° | 179.7° |
C33 | C28 | C27 | C25 | 179.5° | 90.0° |
C33 | C28 | C27 | H16 | 59.2° | 30.0° |
C33 | C28 | C27 | H17 | 60.1° | 150.0° |
C33 | C28 | C29 | H25 | 178.2° | 179.8° |
F35 | C30 | C29 | C28 | 179.8° | 179.7° |
F35 | C30 | C31 | H18 | 0.1° | 0.0° |
F35 | C30 | C29 | H25 | 0.2° | 0.0° |
C30 | C29 | C28 | H25 | 180.0° | 179.7° |
C30 | C29 | C28 | C27 | 178.3° | 179.7° |
C29 | C30 | C31 | H18 | 178.1° | 179.8° |
C29 | C28 | C27 | C25 | 2.9° | 89.8° |
C29 | C28 | C27 | H16 | 117.5° | 150.3° |
C29 | C28 | C27 | H17 | 123.3° | 30.3° |
C29 | C28 | C33 | H19 | 177.8° | 179.7° |
C28 | C27 | C25 | H16 | 120.4° | 120.0° |
C28 | C27 | C25 | H17 | 120.4° | 120.1° |
C28 | C27 | C25 | N24 | 105.4° | 180.0° |
C28 | C27 | C25 | O26 | 78.4° | 0.0° |
C28 | C27 | H16 | H17 | 118.9° | 120.0° |
C27 | C28 | C33 | H19 | 1.0° | 0.0° |
C27 | C28 | C29 | H25 | 1.7° | 0.0° |
C27 | C25 | N24 | O26 | 176.2° | 180.0° |
C27 | C25 | N24 | C2 | 179.1° | 180.0° |
C25 | C27 | H16 | H17 | 118.9° | 120.0° |
C27 | C25 | N24 | H24 | 1.0° | 0.0° |
C20 | C21 | C22 | H14 | 180.0° | 180.0° |
C21 | C20 | C19 | H13 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 1.1° | 0.0° |
C21 | C20 | C19 | C18 | 1.8° | 0.0° |
C21 | C20 | C19 | H12 | 178.2° | 179.7° |
C20 | C21 | C22 | H15 | 178.9° | 180.0° |
C22 | C21 | C20 | C19 | 1.1° | 0.0° |
C21 | C22 | C23 | H15 | 180.0° | 180.0° |
C21 | C22 | C23 | C18 | 1.6° | 0.0° |
C22 | C21 | C20 | H13 | 178.9° | 180.0° |
C21 | C22 | C23 | H23 | 178.4° | 180.0° |
C20 | C19 | C18 | H12 | 180.0° | 179.7° |
C20 | C19 | C18 | C23 | 2.2° | 0.0° |
C20 | C19 | C18 | C12 | 179.8° | 179.7° |
C19 | C20 | C21 | H14 | 178.9° | 179.9° |
C22 | C23 | C18 | C19 | 2.2° | 0.0° |
C22 | C23 | C18 | H23 | 180.0° | 179.9° |
C22 | C23 | C18 | C12 | 179.9° | 179.7° |
C23 | C22 | C21 | H14 | 178.9° | 180.0° |
C25 | N24 | C2 | H24 | 180.0° | 179.9° |
C25 | N24 | C2 | C1 | 177.5° | 85.0° |
C25 | N24 | C2 | C4 | 58.6° | 155.0° |
C25 | N24 | C2 | H4 | 63.2° | 35.0° |
N24 | C25 | C27 | H16 | 134.2° | 60.0° |
N24 | C25 | C27 | H17 | 14.9° | 60.0° |
C2 | N24 | C25 | O26 | 2.9° | 0.0° |
N24 | C2 | C4 | O5 | 33.7° | 0.0° |
N24 | C2 | C1 | C4 | 120.2° | 119.9° |
N24 | C2 | C1 | H4 | 120.0° | 120.0° |
N24 | C2 | C4 | H4 | 122.4° | 120.0° |
N24 | C2 | C4 | N6 | 148.2° | 180.0° |
N24 | C2 | C1 | H1 | 180.0° | 180.0° |
N24 | C2 | C1 | H2 | 60.0° | 60.0° |
N24 | C2 | C1 | H3 | 60.0° | 60.0° |
O26 | C25 | C27 | H16 | 42.0° | 120.0° |
O26 | C25 | C27 | H17 | 161.2° | 120.0° |
O26 | C25 | N24 | H24 | 177.2° | 180.0° |
O5 | C4 | C2 | C1 | 84.1° | 119.9° |
O5 | C4 | C2 | N6 | 178.1° | 180.0° |
O5 | C4 | N6 | C7 | 1.2° | 0.1° |
O5 | C4 | C2 | H4 | 156.1° | 120.0° |
O5 | C4 | N6 | H5 | 178.8° | 180.0° |
C1 | C2 | C4 | H4 | 119.8° | 120.1° |
C1 | C2 | C4 | N6 | 94.0° | 60.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.1° |
C1 | C2 | N24 | H24 | 2.5° | 94.9° |
C19 | C18 | C23 | C12 | 177.7° | 179.7° |
C19 | C18 | C12 | N14 | 58.8° | 135.2° |
C19 | C18 | C12 | C11 | 170.6° | 100.0° |
C19 | C18 | C12 | H11 | 53.7° | 17.6° |
C18 | C19 | C20 | H13 | 178.2° | 180.0° |
C19 | C18 | C23 | H23 | 177.9° | 180.0° |
C2 | C4 | N6 | C7 | 179.3° | 180.0° |
C4 | C2 | C1 | H1 | 59.8° | 60.0° |
C4 | C2 | C1 | H2 | 179.8° | 180.0° |
C4 | C2 | C1 | H3 | 60.2° | 59.9° |
C2 | C4 | N6 | H5 | 0.7° | 0.0° |
C4 | C2 | N24 | H24 | 121.4° | 25.0° |
C23 | C18 | C12 | N14 | 118.9° | 44.5° |
C23 | C18 | C12 | C11 | 11.7° | 80.3° |
C23 | C18 | C12 | H11 | 128.5° | 162.1° |
C23 | C18 | C19 | H12 | 177.7° | 179.7° |
C18 | C23 | C22 | H15 | 178.4° | 180.0° |
C4 | N6 | C7 | H5 | 180.0° | 179.9° |
C4 | N6 | C7 | C15 | 90.4° | 85.1° |
C4 | N6 | C7 | C9 | 141.0° | 155.0° |
N6 | C4 | C2 | H4 | 25.8° | 60.0° |
C4 | N6 | C7 | H6 | 26.2° | 34.9° |
C18 | C12 | N14 | C17 | 98.9° | 61.5° |
C18 | C12 | N14 | C15 | 79.3° | 118.5° |
C18 | C12 | N14 | C11 | 132.1° | 121.2° |
C18 | C12 | N14 | H11 | 111.9° | 117.5° |
C18 | C12 | C11 | H11 | 116.8° | 117.6° |
C18 | C12 | C11 | C10 | 93.7° | 124.6° |
C18 | C12 | C11 | H10 | 86.3° | 55.3° |
C12 | C18 | C19 | H12 | 0.2° | 0.0° |
C12 | C18 | C23 | H23 | 0.1° | 0.3° |
N6 | C7 | C15 | O16 | 18.4° | 7.9° |
N6 | C7 | C15 | N14 | 162.9° | 172.1° |
N6 | C7 | C15 | C9 | 130.1° | 120.0° |
N6 | C7 | C15 | H6 | 116.9° | 120.0° |
N6 | C7 | C9 | H6 | 115.4° | 120.1° |
N6 | C7 | C9 | C10 | 166.4° | 176.2° |
N6 | C7 | C9 | H7 | 46.2° | 63.9° |
N6 | C7 | C9 | H8 | 73.4° | 56.3° |
O16 | C15 | N14 | C17 | 0.7° | 17.1° |
O16 | C15 | N14 | C7 | 178.7° | 180.0° |
O16 | C15 | N14 | C12 | 178.7° | 162.9° |
O16 | C15 | C7 | C9 | 111.7° | 127.9° |
O16 | C15 | C7 | H6 | 135.2° | 112.1° |
C17 | N14 | C15 | C12 | 178.1° | 180.0° |
C17 | N14 | C15 | C7 | 179.4° | 162.9° |
C17 | N14 | C12 | C11 | 129.0° | 177.3° |
C17 | N14 | C12 | H11 | 13.0° | 56.0° |
N14 | C17 | H20 | H21 | 120.0° | 119.9° |
N14 | C17 | H20 | H22 | 120.0° | 120.0° |
N14 | C17 | H21 | H22 | 120.0° | 120.0° |
N14 | C15 | C7 | C9 | 67.0° | 52.0° |
C15 | N14 | C12 | C11 | 52.8° | 2.7° |
N14 | C15 | C7 | H6 | 46.1° | 67.9° |
C15 | N14 | C12 | H11 | 168.8° | 124.0° |
C15 | N14 | C17 | H20 | 180.0° | 55.0° |
C15 | N14 | C17 | H21 | 60.0° | 174.9° |
C15 | N14 | C17 | H22 | 60.0° | 65.1° |
C7 | C15 | N14 | C12 | 2.5° | 17.1° |
C15 | C7 | C9 | H6 | 113.5° | 119.9° |
C15 | C7 | C9 | C10 | 62.5° | 56.2° |
C15 | C7 | N6 | H5 | 89.6° | 94.9° |
C15 | C7 | C9 | H7 | 177.3° | 176.2° |
C15 | C7 | C9 | H8 | 57.7° | 63.7° |
N14 | C12 | C11 | H11 | 116.4° | 121.3° |
N14 | C12 | C11 | C10 | 33.1° | 3.4° |
N14 | C12 | C11 | H10 | 146.8° | 176.5° |
C12 | N14 | C17 | H20 | 1.9° | 125.0° |
C12 | N14 | C17 | H21 | 121.9° | 5.1° |
C12 | N14 | C17 | H22 | 118.1° | 114.9° |
C7 | C9 | C10 | C11 | 17.2° | 47.5° |
C7 | C9 | C10 | H7 | 120.2° | 119.9° |
C7 | C9 | C10 | H8 | 120.2° | 119.9° |
C9 | C7 | N6 | H5 | 39.0° | 24.9° |
C7 | C9 | H7 | H8 | 119.4° | 120.1° |
C7 | C9 | C10 | H9 | 162.8° | 132.6° |
C12 | C11 | C10 | H10 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 1.6° | 12.9° |
C12 | C11 | C10 | H9 | 178.4° | 167.1° |
C11 | C10 | C9 | H9 | 180.0° | 180.0° |
C11 | C10 | C9 | H7 | 137.4° | 167.4° |
C11 | C10 | C9 | H8 | 103.0° | 72.4° |
C10 | C11 | C12 | H11 | 149.5° | 117.9° |
C10 | C9 | C7 | H6 | 51.0° | 63.7° |
C10 | C9 | H7 | H8 | 119.4° | 120.2° |
C9 | C10 | C11 | H10 | 178.4° | 167.2° |
H1 | C1 | H2 | H3 | 120.0° | 119.9° |
H1 | C1 | C2 | H4 | 60.0° | 60.0° |
H2 | C1 | C2 | H4 | 60.0° | 60.0° |
H3 | C1 | C2 | H4 | 180.0° | 180.0° |
H4 | C2 | N24 | H24 | 116.8° | 145.0° |
H5 | N6 | C7 | H6 | 153.8° | 145.1° |
H6 | C7 | C9 | H7 | 69.2° | 56.2° |
H6 | C7 | C9 | H8 | 171.2° | 176.4° |
H7 | C9 | C10 | H9 | 42.6° | 12.7° |
H8 | C9 | C10 | H9 | 77.0° | 107.5° |
H9 | C10 | C11 | H10 | 1.6° | 12.7° |
H10 | C11 | C12 | H11 | 30.4° | 62.2° |
H12 | C19 | C20 | H13 | 1.8° | 0.3° |
H13 | C20 | C21 | H14 | 1.1° | 0.0° |
H14 | C21 | C22 | H15 | 1.1° | 0.0° |
H15 | C22 | C23 | H23 | 1.6° | 0.0° |
H20 | C17 | H21 | H22 | 120.0° | 120.1° |