A1API
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N17 | C15 | sing | 1.35Å | 1.32Å | |
C15 | C14 | sing | 1.51Å | 1.51Å | |
C15 | O16 | doub | 1.21Å | 1.23Å | |
C14 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C5 | N4 | sing | 1.47Å | 1.46Å | |
CL9 | C8 | sing | 1.74Å | 1.73Å | |
C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
F11 | C10 | sing | 1.35Å | 1.35Å | |
C10 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
N4 | C2 | sing | 1.35Å | 1.34Å | |
C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
C18 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C1 | sing | 1.47Å | 1.48Å | |
C2 | O3 | doub | 1.22Å | 1.23Å | |
N19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
C1 | C30 | sing | 1.47Å | 1.44Å | Aromatic |
C20 | C30 | doub | 1.39Å | 1.37Å | Aromatic |
C20 | C21 | sing | 1.41Å | 1.41Å | |
C30 | C31 | sing | 1.48Å | 1.45Å | |
F33 | C32 | sing | 1.35Å | 1.36Å | |
C21 | C22 | doub | 1.36Å | 1.31Å | |
C22 | C23 | sing | 1.41Å | 1.48Å | |
C31 | C32 | doub | 1.40Å | 1.38Å | Aromatic |
C31 | C38 | sing | 1.40Å | 1.39Å | Aromatic |
C32 | C34 | sing | 1.38Å | 1.37Å | Aromatic |
N24 | C23 | sing | 1.35Å | 1.34Å | |
N24 | C25 | sing | 1.46Å | 1.46Å | |
C23 | O29 | doub | 1.22Å | 1.25Å | |
C38 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.53Å | 1.51Å | |
C35 | C37 | sing | 1.39Å | 1.38Å | Aromatic |
C35 | CL36 | sing | 1.74Å | 1.74Å | |
C26 | O27 | sing | 1.43Å | 1.43Å | |
O27 | C28 | sing | 1.43Å | 1.44Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C22 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.09Å | 1.10Å | |
C26 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.09Å | 1.10Å | |
N4 | H11 | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
N17 | H15 | sing | 0.97Å | 1.00Å | |
N17 | H16 | sing | 0.97Å | 1.00Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
N19 | H18 | sing | 0.97Å | 1.00Å | |
N24 | H19 | sing | 0.97Å | 1.00Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C34 | H22 | sing | 1.08Å | 1.08Å | |
C37 | H23 | sing | 1.08Å | 1.08Å | |
C38 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N17 | C15 | C14 | 116.2° | 120.0° |
N17 | C15 | O16 | 123.3° | 120.0° |
C15 | N17 | H15 | 120.0° | 120.0° |
C15 | N17 | H16 | 120.0° | 120.0° |
C14 | C15 | O16 | 120.5° | 120.0° |
C15 | C14 | C5 | 111.3° | 109.5° |
C15 | C14 | H13 | 109.0° | 109.5° |
C15 | C14 | H14 | 109.0° | 109.4° |
C14 | C5 | C6 | 107.8° | 109.5° |
C14 | C5 | N4 | 109.1° | 109.5° |
C14 | C5 | H1 | 109.0° | 109.5° |
C5 | C14 | H13 | 109.0° | 109.5° |
C5 | C14 | H14 | 109.0° | 109.5° |
C6 | C5 | N4 | 112.0° | 109.5° |
C5 | C6 | C7 | 120.1° | 120.0° |
C5 | C6 | C13 | 120.5° | 119.9° |
C6 | C5 | H1 | 109.1° | 109.5° |
C5 | N4 | C2 | 120.6° | 120.0° |
N4 | C5 | H1 | 109.8° | 109.4° |
C5 | N4 | H11 | 119.7° | 120.0° |
CL9 | C8 | C7 | 119.6° | 120.1° |
CL9 | C8 | C10 | 120.6° | 120.0° |
C8 | C7 | C6 | 120.1° | 120.1° |
C7 | C8 | C10 | 119.8° | 119.9° |
C8 | C7 | H2 | 119.9° | 119.9° |
C7 | C6 | C13 | 119.1° | 120.0° |
C6 | C7 | H2 | 120.0° | 120.0° |
C8 | C10 | F11 | 119.5° | 120.0° |
C8 | C10 | C12 | 121.2° | 119.9° |
C6 | C13 | C12 | 121.1° | 120.0° |
C6 | C13 | H3 | 119.5° | 120.0° |
F11 | C10 | C12 | 119.2° | 120.1° |
C10 | C12 | C13 | 118.7° | 120.0° |
C10 | C12 | H12 | 120.6° | 120.0° |
N4 | C2 | C1 | 116.5° | 120.0° |
N4 | C2 | O3 | 122.2° | 120.0° |
C2 | N4 | H11 | 119.7° | 120.0° |
C12 | C13 | H3 | 119.4° | 120.0° |
C13 | C12 | H12 | 120.7° | 120.0° |
N19 | C18 | C1 | 108.7° | 109.3° |
C18 | N19 | C20 | 109.8° | 110.5° |
N19 | C18 | H17 | 125.7° | 125.4° |
C18 | N19 | H18 | 125.1° | 124.8° |
C18 | C1 | C2 | 127.6° | 126.8° |
C18 | C1 | C30 | 106.5° | 106.4° |
C1 | C18 | H17 | 125.6° | 125.4° |
C1 | C2 | O3 | 121.3° | 120.0° |
C2 | C1 | C30 | 125.8° | 126.8° |
N19 | C20 | C30 | 108.1° | 108.1° |
N19 | C20 | C21 | 126.4° | 126.0° |
C20 | N19 | H18 | 125.1° | 124.7° |
C1 | C30 | C20 | 106.9° | 105.7° |
C1 | C30 | C31 | 129.2° | 127.2° |
C30 | C20 | C21 | 125.5° | 126.0° |
C20 | C30 | C31 | 123.9° | 127.1° |
C20 | C21 | C22 | 129.2° | 120.0° |
C20 | C21 | H4 | 115.4° | 120.0° |
C30 | C31 | C32 | 121.9° | 120.2° |
C30 | C31 | C38 | 120.5° | 120.1° |
F33 | C32 | C31 | 117.9° | 120.1° |
F33 | C32 | C34 | 118.9° | 120.1° |
C21 | C22 | C23 | 123.3° | 120.0° |
C22 | C21 | H4 | 115.4° | 119.9° |
C21 | C22 | H5 | 118.4° | 119.9° |
C22 | C23 | N24 | 114.5° | 120.0° |
C22 | C23 | O29 | 122.8° | 120.0° |
C23 | C22 | H5 | 118.3° | 120.0° |
C32 | C31 | C38 | 117.7° | 119.7° |
C31 | C32 | C34 | 123.2° | 119.8° |
C31 | C38 | C37 | 120.8° | 119.9° |
C31 | C38 | H24 | 119.6° | 120.1° |
C32 | C34 | C35 | 117.3° | 120.1° |
C32 | C34 | H22 | 121.3° | 119.9° |
C23 | N24 | C25 | 123.0° | 120.0° |
N24 | C23 | O29 | 122.7° | 120.0° |
C23 | N24 | H19 | 118.5° | 120.0° |
N24 | C25 | C26 | 111.9° | 109.5° |
C25 | N24 | H19 | 118.5° | 120.0° |
N24 | C25 | H20 | 108.9° | 109.5° |
N24 | C25 | H21 | 108.9° | 109.5° |
C38 | C37 | C35 | 119.2° | 120.2° |
C38 | C37 | H23 | 120.4° | 119.9° |
C37 | C38 | H24 | 119.6° | 120.1° |
C34 | C35 | C37 | 121.9° | 120.3° |
C34 | C35 | CL36 | 119.2° | 119.9° |
C35 | C34 | H22 | 121.3° | 119.9° |
C25 | C26 | O27 | 108.6° | 109.4° |
C25 | C26 | H6 | 109.7° | 109.5° |
C25 | C26 | H7 | 109.7° | 109.5° |
C26 | C25 | H20 | 108.9° | 109.4° |
C26 | C25 | H21 | 108.9° | 109.5° |
C37 | C35 | CL36 | 118.9° | 119.8° |
C35 | C37 | H23 | 120.4° | 119.9° |
C26 | O27 | C28 | 114.1° | 114.0° |
O27 | C26 | H6 | 109.7° | 109.5° |
O27 | C26 | H7 | 109.7° | 109.5° |
O27 | C28 | H8 | 109.5° | 109.4° |
O27 | C28 | H9 | 109.5° | 109.5° |
O27 | C28 | H10 | 109.4° | 109.5° |
H6 | C26 | H7 | 109.4° | 109.5° |
H8 | C28 | H9 | 109.4° | 109.5° |
H8 | C28 | H10 | 109.5° | 109.5° |
H9 | C28 | H10 | 109.5° | 109.5° |
H13 | C14 | H14 | 109.5° | 109.5° |
H15 | N17 | H16 | 120.0° | 120.0° |
H20 | C25 | H21 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N17 | C15 | C14 | O16 | 178.5° | 180.0° |
N17 | C15 | C14 | C5 | 112.5° | 175.5° |
N17 | C15 | C14 | H13 | 127.3° | 64.5° |
N17 | C15 | C14 | H14 | 7.8° | 55.5° |
C15 | N17 | H15 | H16 | 180.0° | 180.0° |
C15 | C14 | C5 | H13 | 120.2° | 120.0° |
C15 | C14 | C5 | H14 | 120.3° | 119.9° |
C15 | C14 | C5 | C6 | 178.7° | 174.3° |
C15 | C14 | C5 | N4 | 59.4° | 65.7° |
C15 | C14 | C5 | H1 | 60.4° | 54.3° |
C15 | C14 | H13 | H14 | 119.1° | 119.9° |
C14 | C15 | N17 | H15 | 178.5° | 0.1° |
C14 | C15 | N17 | H16 | 1.5° | 180.0° |
O16 | C15 | C14 | C5 | 66.1° | 4.5° |
O16 | C15 | C14 | H13 | 54.2° | 115.5° |
O16 | C15 | C14 | H14 | 173.7° | 124.5° |
O16 | C15 | N17 | H15 | 0.0° | 180.0° |
O16 | C15 | N17 | H16 | 180.0° | 0.0° |
C14 | C5 | C6 | N4 | 120.0° | 120.0° |
C14 | C5 | C6 | H1 | 118.2° | 120.0° |
C14 | C5 | N4 | H1 | 119.4° | 120.0° |
C14 | C5 | C6 | C7 | 91.1° | 80.2° |
C14 | C5 | C6 | C13 | 82.9° | 100.0° |
C14 | C5 | N4 | C2 | 144.7° | 152.2° |
C14 | C5 | N4 | H11 | 35.3° | 27.9° |
C5 | C14 | H13 | H14 | 119.2° | 120.0° |
C6 | C5 | N4 | H1 | 121.4° | 120.0° |
C5 | C6 | C7 | C8 | 173.6° | 180.0° |
C5 | C6 | C7 | C13 | 174.1° | 179.7° |
C6 | C5 | N4 | C2 | 96.0° | 87.8° |
C5 | C6 | C13 | C12 | 173.5° | 179.7° |
C5 | C6 | C7 | H2 | 6.5° | 0.0° |
C5 | C6 | C13 | H3 | 6.5° | 0.0° |
C6 | C5 | N4 | H11 | 84.0° | 92.1° |
C6 | C5 | C14 | H13 | 58.5° | 65.7° |
C6 | C5 | C14 | H14 | 61.0° | 54.4° |
N4 | C5 | C6 | C7 | 28.9° | 39.8° |
N4 | C5 | C6 | C13 | 157.1° | 140.0° |
C5 | N4 | C2 | H11 | 180.0° | 179.9° |
C5 | N4 | C2 | C1 | 175.4° | 175.3° |
C5 | N4 | C2 | O3 | 1.9° | 4.7° |
N4 | C5 | C14 | H13 | 179.7° | 54.3° |
N4 | C5 | C14 | H14 | 60.9° | 174.4° |
CL9 | C8 | C7 | C10 | 178.0° | 179.9° |
CL9 | C8 | C7 | C6 | 178.1° | 179.9° |
CL9 | C8 | C10 | F11 | 6.0° | 0.1° |
CL9 | C8 | C10 | C12 | 177.5° | 180.0° |
CL9 | C8 | C7 | H2 | 1.9° | 0.0° |
C8 | C7 | C6 | H2 | 180.0° | 180.0° |
C8 | C7 | C6 | C13 | 0.6° | 0.3° |
C7 | C8 | C10 | F11 | 176.0° | 179.9° |
C7 | C8 | C10 | C12 | 0.4° | 0.0° |
C6 | C7 | C8 | C10 | 0.0° | 0.0° |
C7 | C6 | C13 | C12 | 0.6° | 0.6° |
C7 | C6 | C5 | H1 | 150.6° | 159.7° |
C7 | C6 | C13 | H3 | 179.4° | 179.7° |
C8 | C10 | F11 | C12 | 176.5° | 179.9° |
C8 | C10 | C12 | C13 | 0.4° | 0.2° |
C10 | C8 | C7 | H2 | 179.9° | 179.9° |
C8 | C10 | C12 | H12 | 179.6° | 179.9° |
C6 | C13 | C12 | C10 | 0.2° | 0.5° |
C6 | C13 | C12 | H3 | 180.0° | 179.7° |
C13 | C6 | C5 | H1 | 35.3° | 20.0° |
C13 | C6 | C7 | H2 | 179.4° | 179.8° |
C6 | C13 | C12 | H12 | 179.8° | 179.8° |
F11 | C10 | C12 | C13 | 176.1° | 179.7° |
F11 | C10 | C12 | H12 | 3.9° | 0.0° |
C10 | C12 | C13 | H12 | 180.0° | 179.7° |
C10 | C12 | C13 | H3 | 179.8° | 179.7° |
N4 | C2 | C1 | C18 | 3.0° | 0.4° |
N4 | C2 | C1 | O3 | 177.3° | 180.0° |
N4 | C2 | C1 | C30 | 178.9° | 180.0° |
C2 | N4 | C5 | H1 | 25.4° | 32.2° |
N19 | C18 | C1 | H17 | 180.0° | 179.8° |
N19 | C18 | C1 | C2 | 178.6° | 179.9° |
C18 | N19 | C20 | H18 | 180.0° | 180.0° |
N19 | C18 | C1 | C30 | 0.3° | 0.4° |
C18 | N19 | C20 | C30 | 1.5° | 0.0° |
C18 | N19 | C20 | C21 | 179.3° | 179.7° |
C18 | C1 | C2 | C30 | 178.1° | 179.6° |
C18 | C1 | C2 | O3 | 174.3° | 179.6° |
C1 | C18 | N19 | C20 | 0.8° | 0.2° |
C18 | C1 | C30 | C20 | 1.2° | 0.4° |
C18 | C1 | C30 | C31 | 177.0° | 179.6° |
C1 | C18 | N19 | H18 | 179.2° | 179.7° |
C2 | C1 | C30 | C20 | 179.6° | 179.9° |
C2 | C1 | C30 | C31 | 1.4° | 0.1° |
C1 | C2 | N4 | H11 | 4.6° | 4.7° |
C2 | C1 | C18 | H17 | 1.3° | 0.1° |
O3 | C2 | C1 | C30 | 3.8° | 0.0° |
O3 | C2 | N4 | H11 | 178.1° | 175.4° |
N19 | C20 | C30 | C1 | 1.6° | 0.3° |
N19 | C20 | C30 | C21 | 179.2° | 179.7° |
N19 | C20 | C30 | C31 | 176.6° | 179.7° |
N19 | C20 | C21 | C22 | 12.9° | 0.4° |
N19 | C20 | C21 | H4 | 167.1° | 179.7° |
C20 | N19 | C18 | H17 | 179.2° | 180.0° |
C1 | C30 | C20 | C31 | 178.3° | 180.0° |
C1 | C30 | C20 | C21 | 179.1° | 180.0° |
C1 | C30 | C31 | C32 | 72.7° | 90.0° |
C1 | C30 | C31 | C38 | 107.6° | 90.2° |
C30 | C1 | C18 | H17 | 179.7° | 179.8° |
C30 | C20 | C21 | C22 | 166.2° | 180.0° |
C20 | C30 | C31 | C32 | 109.4° | 90.0° |
C20 | C30 | C31 | C38 | 70.3° | 89.7° |
C30 | C20 | C21 | H4 | 13.8° | 0.1° |
C30 | C20 | N19 | H18 | 178.5° | 180.0° |
C21 | C20 | C30 | C31 | 2.6° | 0.1° |
C20 | C21 | C22 | H4 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 177.3° | 180.0° |
C20 | C21 | C22 | H5 | 2.7° | 0.1° |
C21 | C20 | N19 | H18 | 0.7° | 0.3° |
C30 | C31 | C32 | F33 | 0.4° | 0.1° |
C30 | C31 | C32 | C38 | 179.7° | 179.8° |
C30 | C31 | C32 | C34 | 179.7° | 180.0° |
C30 | C31 | C38 | C37 | 179.7° | 179.7° |
C30 | C31 | C38 | H24 | 0.3° | 0.1° |
F33 | C32 | C31 | C34 | 179.3° | 179.9° |
F33 | C32 | C31 | C38 | 179.3° | 179.7° |
F33 | C32 | C34 | C35 | 179.3° | 180.0° |
F33 | C32 | C34 | H22 | 0.7° | 0.1° |
C21 | C22 | C23 | H5 | 180.0° | 179.9° |
C21 | C22 | C23 | N24 | 176.8° | 180.0° |
C21 | C22 | C23 | O29 | 2.5° | 0.0° |
C22 | C23 | N24 | O29 | 179.3° | 180.0° |
C22 | C23 | N24 | C25 | 178.6° | 180.0° |
C23 | C22 | C21 | H4 | 2.7° | 0.1° |
C22 | C23 | N24 | H19 | 1.5° | 0.1° |
C32 | C31 | C38 | C37 | 0.0° | 0.6° |
C31 | C32 | C34 | C35 | 0.1° | 0.1° |
C31 | C32 | C34 | H22 | 180.0° | 180.0° |
C32 | C31 | C38 | H24 | 180.0° | 179.7° |
C38 | C31 | C32 | C34 | 0.0° | 0.2° |
C31 | C38 | C37 | H24 | 180.0° | 179.7° |
C31 | C38 | C37 | C35 | 0.0° | 0.6° |
C31 | C38 | C37 | H23 | 179.9° | 179.8° |
C32 | C34 | C35 | H22 | 180.0° | 179.9° |
C32 | C34 | C35 | C37 | 0.1° | 0.0° |
C32 | C34 | C35 | CL36 | 180.0° | 180.0° |
C23 | N24 | C25 | H19 | 180.0° | 179.9° |
C23 | N24 | C25 | C26 | 115.2° | 180.0° |
N24 | C23 | C22 | H5 | 3.2° | 0.1° |
C23 | N24 | C25 | H20 | 124.4° | 60.0° |
C23 | N24 | C25 | H21 | 5.2° | 60.0° |
C25 | N24 | C23 | O29 | 0.7° | 0.0° |
N24 | C25 | C26 | H20 | 120.4° | 120.0° |
N24 | C25 | C26 | H21 | 120.4° | 120.0° |
N24 | C25 | C26 | O27 | 34.4° | 65.0° |
N24 | C25 | C26 | H6 | 85.5° | 175.0° |
N24 | C25 | C26 | H7 | 154.3° | 55.0° |
N24 | C25 | H20 | H21 | 118.9° | 120.0° |
O29 | C23 | C22 | H5 | 177.5° | 180.0° |
O29 | C23 | N24 | H19 | 179.3° | 180.0° |
C38 | C37 | C35 | C34 | 0.1° | 0.3° |
C38 | C37 | C35 | H23 | 180.0° | 179.6° |
C38 | C37 | C35 | CL36 | 180.0° | 179.7° |
C34 | C35 | C37 | CL36 | 179.9° | 180.0° |
C34 | C35 | C37 | H23 | 179.9° | 179.9° |
C25 | C26 | O27 | H6 | 119.9° | 120.0° |
C25 | C26 | O27 | H7 | 119.9° | 120.0° |
C25 | C26 | O27 | C28 | 157.8° | 180.0° |
C25 | C26 | H6 | H7 | 120.4° | 120.0° |
C26 | C25 | N24 | H19 | 64.8° | 0.0° |
C26 | C25 | H20 | H21 | 118.9° | 120.0° |
C37 | C35 | C34 | H22 | 179.9° | 179.9° |
C35 | C37 | C38 | H24 | 180.0° | 179.7° |
CL36 | C35 | C34 | H22 | 0.0° | 0.1° |
CL36 | C35 | C37 | H23 | 0.0° | 0.1° |
O27 | C26 | H6 | H7 | 120.4° | 120.0° |
C26 | O27 | C28 | H8 | 180.0° | 180.0° |
C26 | O27 | C28 | H9 | 60.0° | 60.0° |
C26 | O27 | C28 | H10 | 60.0° | 60.0° |
O27 | C26 | C25 | H20 | 154.8° | 175.0° |
O27 | C26 | C25 | H21 | 85.9° | 55.0° |
C28 | O27 | C26 | H6 | 82.3° | 60.0° |
C28 | O27 | C26 | H7 | 38.0° | 60.0° |
O27 | C28 | H8 | H9 | 120.0° | 119.9° |
O27 | C28 | H8 | H10 | 120.0° | 120.0° |
O27 | C28 | H9 | H10 | 120.0° | 120.0° |
H1 | C5 | N4 | H11 | 154.6° | 147.9° |
H1 | C5 | C14 | H13 | 59.8° | 174.3° |
H1 | C5 | C14 | H14 | 179.3° | 65.7° |
H3 | C13 | C12 | H12 | 0.2° | 0.1° |
H4 | C21 | C22 | H5 | 177.3° | 180.0° |
H6 | C26 | C25 | H20 | 34.9° | 55.0° |
H6 | C26 | C25 | H21 | 154.2° | 65.0° |
H7 | C26 | C25 | H20 | 85.3° | 65.1° |
H7 | C26 | C25 | H21 | 34.0° | 175.0° |
H8 | C28 | H9 | H10 | 120.0° | 120.0° |
H17 | C18 | N19 | H18 | 0.8° | 0.1° |
H19 | N24 | C25 | H20 | 55.6° | 120.0° |
H19 | N24 | C25 | H21 | 174.8° | 120.0° |
H23 | C37 | C38 | H24 | 0.1° | 0.1° |