H28
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C11 | doub | 1.21Å | 1.22Å | |
CL1 | C2 | sing | 1.74Å | 1.75Å | |
F34 | C33 | sing | 1.35Å | 1.35Å | |
C11 | N13 | sing | 1.34Å | 1.34Å | |
C11 | C9 | sing | 1.51Å | 1.53Å | |
C2 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
N13 | C14 | doub | 1.29Å | 1.47Å | |
C33 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | C9 | sing | 1.55Å | 1.54Å | |
C7 | C22 | sing | 1.54Å | 1.55Å | |
C9 | C15 | sing | 1.55Å | 1.56Å | |
C14 | C15 | sing | 1.51Å | 1.56Å | |
C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
C30 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | N17 | sing | 1.48Å | 1.48Å | |
C22 | C32 | sing | 1.50Å | 1.51Å | |
C22 | N17 | sing | 1.47Å | 1.48Å | |
C22 | C23 | sing | 1.50Å | 1.53Å | |
C32 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
N17 | C18 | sing | 1.47Å | 1.49Å | |
C28 | CL9 | sing | 1.74Å | 1.72Å | |
C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C19 | sing | 1.53Å | 1.52Å | |
C21 | C20 | sing | 1.53Å | 1.54Å | |
C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | N25 | sing | 1.40Å | 1.40Å | |
C23 | O24 | doub | 1.21Å | 1.21Å | |
C23 | N25 | sing | 1.35Å | 1.35Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C19 | C20 | sing | 1.53Å | 1.52Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
N25 | H16 | sing | 0.97Å | 1.00Å | |
C27 | H17 | sing | 1.08Å | 1.08Å | |
C30 | H18 | sing | 1.08Å | 1.08Å | |
C31 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C11 | N13 | 122.9° | 125.5° |
O12 | C11 | C9 | 126.0° | 125.6° |
CL1 | C2 | C33 | 118.2° | 120.0° |
CL1 | C2 | C3 | 122.8° | 120.0° |
F34 | C33 | C2 | 117.0° | 120.0° |
F34 | C33 | C6 | 121.4° | 120.1° |
N13 | C11 | C9 | 111.1° | 108.9° |
C11 | N13 | C14 | 111.4° | 115.5° |
C11 | C9 | C7 | 113.1° | 109.1° |
C11 | C9 | C15 | 106.5° | 102.6° |
C11 | C9 | H10 | 111.0° | 113.4° |
C33 | C2 | C3 | 119.0° | 120.0° |
C2 | C33 | C6 | 121.7° | 119.9° |
C2 | C3 | C4 | 120.6° | 120.0° |
C2 | C3 | H9 | 119.7° | 120.0° |
N13 | C14 | C15 | 108.7° | 110.1° |
N13 | C14 | H11 | 125.6° | 125.0° |
C33 | C6 | C7 | 117.0° | 120.0° |
C33 | C6 | C5 | 118.3° | 119.9° |
C3 | C4 | C5 | 120.7° | 120.1° |
C3 | C4 | H1 | 119.6° | 120.0° |
C4 | C3 | H9 | 119.7° | 120.0° |
C7 | C6 | C5 | 124.8° | 120.1° |
C6 | C7 | C9 | 115.9° | 110.7° |
C6 | C7 | C22 | 112.9° | 110.7° |
C6 | C7 | H3 | 108.1° | 110.7° |
C6 | C5 | C4 | 119.8° | 120.1° |
C6 | C5 | H2 | 120.1° | 119.9° |
C5 | C4 | H1 | 119.6° | 120.0° |
C4 | C5 | H2 | 120.1° | 120.0° |
C9 | C7 | C22 | 103.6° | 102.9° |
C7 | C9 | C15 | 104.5° | 105.0° |
C9 | C7 | H3 | 108.0° | 110.8° |
C7 | C9 | H10 | 110.8° | 112.9° |
C7 | C22 | C32 | 114.8° | 111.6° |
C7 | C22 | N17 | 101.5° | 104.8° |
C7 | C22 | C23 | 113.1° | 111.5° |
C22 | C7 | H3 | 107.9° | 110.9° |
C9 | C15 | C14 | 102.3° | 103.0° |
C9 | C15 | N17 | 105.7° | 106.9° |
C9 | C15 | H4 | 111.9° | 112.4° |
C15 | C9 | H10 | 110.6° | 113.0° |
C14 | C15 | N17 | 111.6° | 108.9° |
C14 | C15 | H4 | 111.8° | 112.8° |
C15 | C14 | H11 | 125.6° | 125.0° |
C30 | C31 | C32 | 118.7° | 120.0° |
C31 | C30 | C28 | 121.3° | 119.9° |
C31 | C30 | H18 | 119.3° | 120.1° |
C30 | C31 | H19 | 120.6° | 119.9° |
C31 | C32 | C22 | 133.2° | 133.6° |
C31 | C32 | C26 | 120.3° | 120.7° |
C32 | C31 | H19 | 120.7° | 120.0° |
C30 | C28 | CL9 | 118.1° | 119.9° |
C30 | C28 | C27 | 120.4° | 120.3° |
C28 | C30 | H18 | 119.4° | 120.1° |
C15 | N17 | C22 | 105.4° | 106.0° |
C15 | N17 | C18 | 113.0° | 111.0° |
N17 | C15 | H4 | 113.0° | 112.3° |
C32 | C22 | N17 | 111.7° | 112.0° |
C32 | C22 | C23 | 103.8° | 105.2° |
C22 | C32 | C26 | 106.5° | 105.8° |
N17 | C22 | C23 | 112.2° | 112.0° |
C22 | N17 | C18 | 114.8° | 111.0° |
C22 | C23 | O24 | 126.2° | 126.7° |
C22 | C23 | N25 | 107.5° | 106.7° |
C32 | C26 | C27 | 119.9° | 118.9° |
C32 | C26 | N25 | 110.4° | 110.2° |
N17 | C18 | C19 | 110.8° | 109.5° |
N17 | C18 | H13 | 109.1° | 109.5° |
N17 | C18 | H14 | 109.1° | 109.5° |
CL9 | C28 | C27 | 121.5° | 119.8° |
C28 | C27 | C26 | 119.4° | 120.2° |
C28 | C27 | H17 | 120.3° | 119.9° |
C19 | C21 | C20 | 59.5° | 60.0° |
C21 | C19 | C18 | 115.7° | 117.5° |
C21 | C19 | C20 | 60.9° | 60.0° |
C19 | C21 | H7 | 120.1° | 117.5° |
C19 | C21 | H8 | 120.1° | 117.5° |
C21 | C19 | H15 | 117.8° | 117.5° |
C21 | C20 | C19 | 59.6° | 60.0° |
C21 | C20 | H5 | 120.0° | 117.5° |
C21 | C20 | H6 | 120.1° | 117.5° |
C20 | C21 | H7 | 120.1° | 117.5° |
C20 | C21 | H8 | 120.1° | 117.6° |
C27 | C26 | N25 | 129.7° | 130.9° |
C26 | C27 | H17 | 120.3° | 119.8° |
C26 | N25 | C23 | 111.8° | 112.1° |
C26 | N25 | H16 | 124.1° | 123.9° |
O24 | C23 | N25 | 126.2° | 126.7° |
C23 | N25 | H16 | 124.1° | 124.0° |
C18 | C19 | C20 | 114.6° | 117.5° |
C19 | C18 | H13 | 109.1° | 109.5° |
C19 | C18 | H14 | 109.1° | 109.5° |
C18 | C19 | H15 | 117.7° | 115.6° |
C19 | C20 | H5 | 120.1° | 117.5° |
C19 | C20 | H6 | 120.0° | 117.5° |
C20 | C19 | H15 | 117.8° | 117.5° |
H5 | C20 | H6 | 109.5° | 115.6° |
H7 | C21 | H8 | 109.5° | 115.5° |
H13 | C18 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C11 | N13 | C9 | 178.1° | 179.9° |
O12 | C11 | N13 | C14 | 180.0° | 179.3° |
O12 | C11 | C9 | C7 | 65.2° | 67.9° |
O12 | C11 | C9 | C15 | 179.3° | 178.9° |
O12 | C11 | C9 | H10 | 60.2° | 58.9° |
CL1 | C2 | C33 | F34 | 1.4° | 0.8° |
CL1 | C2 | C33 | C3 | 178.8° | 179.2° |
CL1 | C2 | C33 | C6 | 179.7° | 180.0° |
CL1 | C2 | C3 | C4 | 179.0° | 179.8° |
CL1 | C2 | C3 | H9 | 1.0° | 0.8° |
F34 | C33 | C2 | C6 | 179.0° | 179.2° |
F34 | C33 | C2 | C3 | 179.9° | 180.0° |
F34 | C33 | C6 | C7 | 0.0° | 0.3° |
F34 | C33 | C6 | C5 | 179.6° | 179.7° |
N13 | C11 | C9 | C7 | 116.8° | 112.1° |
N13 | C11 | C9 | C15 | 2.6° | 1.0° |
C11 | N13 | C14 | C15 | 0.4° | 0.1° |
N13 | C11 | C9 | H10 | 117.9° | 121.2° |
C11 | N13 | C14 | H11 | 179.6° | 179.8° |
C9 | C11 | N13 | C14 | 1.9° | 0.6° |
C11 | C9 | C7 | C6 | 99.4° | 110.9° |
C11 | C9 | C7 | C15 | 115.4° | 109.4° |
C11 | C9 | C7 | H10 | 125.5° | 127.0° |
C11 | C9 | C7 | C22 | 136.3° | 130.8° |
C11 | C9 | C15 | H10 | 120.8° | 122.5° |
C11 | C9 | C15 | C14 | 2.1° | 1.0° |
C11 | C9 | C15 | N17 | 114.7° | 113.6° |
C11 | C9 | C7 | H3 | 22.0° | 12.3° |
C11 | C9 | C15 | H4 | 121.9° | 122.7° |
C33 | C2 | C3 | C4 | 0.2° | 0.5° |
C2 | C33 | C6 | C7 | 179.0° | 179.5° |
C2 | C33 | C6 | C5 | 0.6° | 0.5° |
C33 | C2 | C3 | H9 | 179.8° | 180.0° |
C3 | C2 | C33 | C6 | 0.9° | 0.8° |
C2 | C3 | C4 | H9 | 180.0° | 179.4° |
C2 | C3 | C4 | C5 | 0.6° | 0.0° |
C2 | C3 | C4 | H1 | 179.4° | 179.7° |
N13 | C14 | C15 | C9 | 1.2° | 0.8° |
N13 | C14 | C15 | H11 | 180.0° | 180.0° |
N13 | C14 | C15 | N17 | 111.3° | 112.4° |
N13 | C14 | C15 | H4 | 121.0° | 122.2° |
C33 | C6 | C7 | C5 | 179.6° | 180.0° |
C33 | C6 | C5 | C4 | 0.2° | 0.0° |
C33 | C6 | C7 | C9 | 148.0° | 143.5° |
C33 | C6 | C7 | C22 | 92.7° | 103.1° |
C33 | C6 | C5 | H2 | 179.8° | 180.0° |
C33 | C6 | C7 | H3 | 26.6° | 20.2° |
C3 | C4 | C5 | C6 | 0.8° | 0.3° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C3 | C4 | C5 | H2 | 179.2° | 179.8° |
C7 | C6 | C5 | C4 | 179.8° | 180.0° |
C6 | C7 | C9 | C22 | 124.3° | 118.3° |
C6 | C7 | C9 | H3 | 121.4° | 123.1° |
C6 | C7 | C22 | H3 | 119.4° | 123.2° |
C6 | C7 | C9 | C15 | 145.2° | 139.7° |
C6 | C7 | C22 | C32 | 73.6° | 84.0° |
C6 | C7 | C22 | N17 | 165.8° | 154.6° |
C6 | C7 | C22 | C23 | 45.3° | 33.3° |
C7 | C6 | C5 | H2 | 0.2° | 0.0° |
C6 | C7 | C9 | H10 | 26.0° | 16.2° |
C6 | C5 | C4 | H2 | 180.0° | 179.9° |
C5 | C6 | C7 | C9 | 31.6° | 36.6° |
C5 | C6 | C7 | C22 | 87.7° | 76.9° |
C6 | C5 | C4 | H1 | 179.1° | 180.0° |
C5 | C6 | C7 | H3 | 153.0° | 159.8° |
C5 | C4 | C3 | H9 | 179.4° | 179.5° |
C9 | C7 | C22 | H3 | 114.4° | 118.4° |
C7 | C9 | C15 | H10 | 119.3° | 123.5° |
C7 | C9 | C15 | C14 | 122.1° | 115.1° |
C7 | C9 | C15 | N17 | 5.2° | 0.4° |
C9 | C7 | C22 | C32 | 160.3° | 157.6° |
C9 | C7 | C22 | N17 | 39.6° | 36.3° |
C9 | C7 | C22 | C23 | 80.8° | 85.0° |
C7 | C9 | C15 | H4 | 118.2° | 123.2° |
C22 | C7 | C9 | C15 | 21.0° | 21.4° |
C7 | C22 | C32 | C31 | 58.4° | 58.9° |
C7 | C22 | N17 | C15 | 44.0° | 37.6° |
C7 | C22 | C32 | N17 | 114.8° | 117.1° |
C7 | C22 | C32 | C23 | 124.0° | 121.1° |
C7 | C22 | N17 | C23 | 121.1° | 121.0° |
C7 | C22 | C32 | C26 | 122.9° | 121.0° |
C7 | C22 | N17 | C18 | 169.0° | 158.2° |
C7 | C22 | C23 | O24 | 55.9° | 58.9° |
C7 | C22 | C23 | N25 | 123.8° | 121.1° |
C22 | C7 | C9 | H10 | 98.2° | 102.2° |
C9 | C15 | C14 | N17 | 112.5° | 113.2° |
C9 | C15 | C14 | H4 | 119.8° | 121.4° |
C9 | C15 | N17 | H4 | 122.7° | 123.7° |
C9 | C15 | N17 | C22 | 31.0° | 23.5° |
C9 | C15 | N17 | C18 | 157.1° | 144.1° |
C15 | C9 | C7 | H3 | 93.4° | 97.1° |
C9 | C15 | C14 | H11 | 178.8° | 179.2° |
C14 | C15 | N17 | H4 | 127.0° | 125.7° |
C14 | C15 | N17 | C22 | 141.3° | 134.1° |
C14 | C15 | N17 | C18 | 92.5° | 105.3° |
C14 | C15 | C9 | H10 | 118.6° | 121.4° |
C30 | C31 | C32 | H19 | 180.0° | 180.0° |
C31 | C30 | C28 | H18 | 180.0° | 180.0° |
C30 | C31 | C32 | C22 | 179.9° | 180.0° |
C30 | C31 | C32 | C26 | 1.3° | 0.0° |
C31 | C30 | C28 | CL9 | 179.1° | 179.9° |
C31 | C30 | C28 | C27 | 0.3° | 0.0° |
C32 | C31 | C30 | C28 | 1.0° | 0.0° |
C31 | C32 | C22 | C26 | 178.8° | 179.9° |
C31 | C32 | C22 | N17 | 56.4° | 58.1° |
C31 | C32 | C22 | C23 | 177.6° | 180.0° |
C31 | C32 | C26 | C27 | 0.4° | 0.0° |
C31 | C32 | C26 | N25 | 178.2° | 180.0° |
C32 | C31 | C30 | H18 | 179.0° | 180.0° |
C30 | C28 | CL9 | C27 | 178.7° | 180.0° |
C30 | C28 | C27 | C26 | 1.2° | 0.0° |
C30 | C28 | C27 | H17 | 178.7° | 179.9° |
C28 | C30 | C31 | H19 | 179.0° | 180.0° |
C15 | N17 | C22 | C32 | 166.7° | 158.7° |
C15 | N17 | C22 | C18 | 125.0° | 120.6° |
C15 | N17 | C22 | C23 | 77.1° | 83.5° |
C15 | N17 | C18 | C19 | 83.0° | 69.9° |
N17 | C15 | C9 | H10 | 124.6° | 123.9° |
N17 | C15 | C14 | H11 | 68.7° | 67.6° |
C15 | N17 | C18 | H13 | 37.2° | 50.1° |
C15 | N17 | C18 | H14 | 156.9° | 170.1° |
C32 | C22 | N17 | C23 | 116.1° | 117.9° |
C32 | C22 | N17 | C18 | 68.2° | 80.7° |
C22 | C32 | C26 | C27 | 179.3° | 180.0° |
C22 | C32 | C26 | N25 | 0.7° | 0.1° |
C32 | C22 | C23 | O24 | 179.0° | 180.0° |
C32 | C22 | C23 | N25 | 1.2° | 0.0° |
C32 | C22 | C7 | H3 | 45.8° | 39.2° |
C22 | C32 | C31 | H19 | 0.1° | 0.1° |
N17 | C22 | C32 | C26 | 122.3° | 121.9° |
N17 | C22 | C23 | O24 | 58.2° | 58.1° |
N17 | C22 | C23 | N25 | 122.0° | 121.9° |
C22 | N17 | C18 | C19 | 156.1° | 172.5° |
N17 | C22 | C7 | H3 | 74.8° | 82.1° |
C22 | N17 | C15 | H4 | 91.7° | 100.2° |
C22 | N17 | C18 | H13 | 83.7° | 67.5° |
C22 | N17 | C18 | H14 | 35.9° | 52.5° |
C23 | C22 | C32 | C26 | 1.2° | 0.1° |
C23 | C22 | N17 | C18 | 47.9° | 37.2° |
C22 | C23 | N25 | C26 | 0.9° | 0.0° |
C22 | C23 | O24 | N25 | 179.7° | 180.0° |
C23 | C22 | C7 | H3 | 164.8° | 156.5° |
C22 | C23 | N25 | H16 | 179.1° | 180.0° |
C32 | C26 | C27 | C28 | 0.9° | 0.0° |
C32 | C26 | C27 | N25 | 178.3° | 179.9° |
C32 | C26 | N25 | C23 | 0.1° | 0.1° |
C32 | C26 | N25 | H16 | 179.8° | 180.0° |
C32 | C26 | C27 | H17 | 179.1° | 179.9° |
C26 | C32 | C31 | H19 | 178.7° | 180.0° |
N17 | C18 | C19 | C21 | 80.9° | 175.0° |
N17 | C18 | C19 | H13 | 120.2° | 120.0° |
N17 | C18 | C19 | H14 | 120.2° | 120.0° |
N17 | C18 | C19 | C20 | 149.0° | 116.4° |
C18 | N17 | C15 | H4 | 34.5° | 20.4° |
N17 | C18 | H13 | H14 | 119.4° | 120.0° |
N17 | C18 | C19 | H15 | 65.9° | 29.3° |
CL9 | C28 | C27 | C26 | 179.9° | 180.0° |
CL9 | C28 | C27 | H17 | 0.0° | 0.1° |
CL9 | C28 | C30 | H18 | 0.9° | 0.0° |
C28 | C27 | C26 | H17 | 180.0° | 180.0° |
C28 | C27 | C26 | N25 | 179.2° | 179.9° |
C27 | C28 | C30 | H18 | 179.7° | 180.0° |
C19 | C21 | C20 | H7 | 109.3° | 107.5° |
C19 | C21 | C20 | H8 | 109.3° | 107.5° |
C21 | C19 | C18 | C20 | 68.1° | 68.6° |
C21 | C19 | C18 | H15 | 146.8° | 145.7° |
C21 | C19 | C20 | H15 | 108.1° | 107.5° |
C19 | C21 | C20 | H5 | 109.4° | 107.5° |
C19 | C21 | C20 | H6 | 109.4° | 107.5° |
C19 | C21 | H7 | H8 | 145.0° | 145.6° |
C21 | C19 | C18 | H13 | 158.9° | 65.0° |
C21 | C19 | C18 | H14 | 39.2° | 55.1° |
C21 | C20 | H5 | H6 | 144.9° | 145.6° |
C20 | C21 | H7 | H8 | 145.0° | 145.8° |
C27 | C26 | N25 | C23 | 178.3° | 180.0° |
C27 | C26 | N25 | H16 | 1.7° | 0.1° |
C26 | N25 | C23 | O24 | 179.4° | 180.0° |
C26 | N25 | C23 | H16 | 180.0° | 180.0° |
N25 | C26 | C27 | H17 | 0.8° | 0.0° |
O24 | C23 | N25 | H16 | 0.6° | 0.0° |
C18 | C19 | C20 | H15 | 145.0° | 145.0° |
C18 | C19 | C20 | H5 | 2.4° | 0.0° |
C18 | C19 | C20 | H6 | 143.7° | 145.1° |
C18 | C19 | C21 | H7 | 4.2° | 145.0° |
C18 | C19 | C21 | H8 | 145.6° | 0.1° |
C19 | C18 | H13 | H14 | 119.4° | 120.0° |
C19 | C20 | H5 | H6 | 145.0° | 145.8° |
C20 | C19 | C18 | H13 | 90.8° | 3.6° |
C20 | C19 | C18 | H14 | 28.8° | 123.7° |
H1 | C4 | C5 | H2 | 0.8° | 0.0° |
H1 | C4 | C3 | H9 | 0.6° | 0.3° |
H3 | C7 | C9 | H10 | 147.4° | 139.3° |
H4 | C15 | C9 | H10 | 1.2° | 0.3° |
H4 | C15 | C14 | H11 | 59.0° | 57.7° |
H5 | C20 | C21 | H7 | 0.0° | 145.1° |
H5 | C20 | C21 | H8 | 141.3° | 0.0° |
H5 | C20 | C19 | H15 | 142.6° | 145.1° |
H6 | C20 | C21 | H7 | 141.3° | 0.1° |
H6 | C20 | C21 | H8 | 0.0° | 145.0° |
H6 | C20 | C19 | H15 | 1.3° | 0.0° |
H7 | C21 | C19 | H15 | 142.6° | 0.0° |
H8 | C21 | C19 | H15 | 1.2° | 145.0° |
H13 | C18 | C19 | H15 | 54.3° | 149.3° |
H14 | C18 | C19 | H15 | 173.9° | 90.6° |
H18 | C30 | C31 | H19 | 1.0° | 0.0° |