AWZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C11 | sing | 1.53Å | 1.54Å | |
C11 | C13 | sing | 1.51Å | 1.52Å | |
C11 | N10 | sing | 1.47Å | 1.49Å | |
C14 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
C13 | S17 | sing | 1.76Å | 1.66Å | Aromatic |
N10 | C9 | sing | 1.38Å | 1.35Å | |
C15 | C16 | doub | 1.35Å | 1.34Å | Aromatic |
S17 | C16 | sing | 1.76Å | 1.68Å | Aromatic |
C16 | C18 | sing | 1.47Å | 1.39Å | |
C9 | N8 | doub | 1.33Å | 1.36Å | Aromatic |
C9 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
N8 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
C18 | C22 | doub | 1.36Å | 1.33Å | Aromatic |
C18 | N19 | sing | 1.38Å | 1.33Å | Aromatic |
C22 | N21 | sing | 1.34Å | 1.33Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.42Å | 1.40Å | Aromatic |
C2 | C1 | doub | 1.37Å | 1.41Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C6 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
C31 | O30 | sing | 1.43Å | 1.44Å | |
N19 | C25 | sing | 1.47Å | 1.48Å | |
N19 | C20 | sing | 1.36Å | 1.34Å | Aromatic |
N21 | C20 | doub | 1.31Å | 1.33Å | Aromatic |
C1 | O30 | sing | 1.36Å | 1.38Å | |
C1 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | N5 | sing | 1.34Å | 1.35Å | Aromatic |
C4 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.54Å | 1.53Å | |
C20 | C23 | sing | 1.52Å | 1.54Å | |
C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | O28 | sing | 1.36Å | 1.37Å | |
C24 | C23 | sing | 1.55Å | 1.52Å | |
O28 | C29 | sing | 1.43Å | 1.44Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C23 | H9 | sing | 1.09Å | 1.10Å | |
C23 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.09Å | 1.10Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C15 | H16 | sing | 1.08Å | 1.08Å | |
N10 | H17 | sing | 0.97Å | 1.00Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C2 | H19 | sing | 1.08Å | 1.08Å | |
C31 | H20 | sing | 1.09Å | 1.10Å | |
C31 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å | |
C29 | H23 | sing | 1.09Å | 1.10Å | |
C29 | H24 | sing | 1.09Å | 1.10Å | |
C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C13 | 111.8° | 109.5° |
C12 | C11 | N10 | 110.8° | 109.4° |
C12 | C11 | H2 | 108.8° | 109.5° |
C11 | C12 | H6 | 109.5° | 109.5° |
C11 | C12 | H7 | 109.5° | 109.5° |
C11 | C12 | H8 | 109.5° | 109.4° |
C13 | C11 | N10 | 106.9° | 109.5° |
C11 | C13 | C14 | 127.2° | 125.1° |
C11 | C13 | S17 | 123.2° | 125.1° |
C13 | C11 | H2 | 109.0° | 109.5° |
C11 | N10 | C9 | 124.7° | 120.0° |
N10 | C11 | H2 | 109.5° | 109.4° |
C11 | N10 | H17 | 105.5° | 120.0° |
C13 | C14 | C15 | 113.5° | 115.1° |
C14 | C13 | S17 | 109.5° | 109.8° |
C13 | C14 | H1 | 123.2° | 122.5° |
C14 | C15 | C16 | 114.5° | 114.6° |
C15 | C14 | H1 | 123.2° | 122.4° |
C14 | C15 | H16 | 122.8° | 122.7° |
C13 | S17 | C16 | 94.1° | 91.0° |
N10 | C9 | N8 | 119.9° | 120.9° |
N10 | C9 | C3 | 121.7° | 120.9° |
C9 | N10 | H17 | 105.6° | 120.0° |
C15 | C16 | S17 | 108.3° | 109.4° |
C15 | C16 | C18 | 130.2° | 125.3° |
C16 | C15 | H16 | 122.7° | 122.7° |
S17 | C16 | C18 | 121.5° | 125.3° |
C16 | C18 | C22 | 127.6° | 126.8° |
C16 | C18 | N19 | 123.7° | 126.8° |
N8 | C9 | C3 | 118.4° | 118.3° |
C9 | N8 | C6 | 121.7° | 121.5° |
C9 | C3 | C2 | 123.1° | 121.9° |
C9 | C3 | C4 | 118.3° | 118.1° |
N8 | C6 | C7 | 120.3° | 118.5° |
N8 | C6 | N5 | 120.5° | 122.9° |
C22 | C18 | N19 | 108.6° | 106.4° |
C18 | C22 | N21 | 107.6° | 108.0° |
C18 | C22 | H15 | 126.2° | 126.0° |
C18 | N19 | C25 | 141.5° | 141.8° |
C18 | N19 | C20 | 107.6° | 107.0° |
C22 | N21 | C20 | 108.4° | 109.7° |
N21 | C22 | H15 | 126.2° | 126.0° |
C2 | C3 | C4 | 118.6° | 119.9° |
C3 | C2 | C1 | 121.4° | 119.7° |
C3 | C2 | H19 | 119.3° | 120.1° |
C3 | C4 | N5 | 120.2° | 118.7° |
C3 | C4 | C26 | 120.4° | 119.4° |
C2 | C1 | O30 | 122.7° | 119.6° |
C2 | C1 | C27 | 119.1° | 120.7° |
C1 | C2 | H19 | 119.3° | 120.2° |
C7 | C6 | N5 | 119.2° | 118.5° |
C6 | C7 | H3 | 109.5° | 109.4° |
C6 | C7 | H4 | 109.5° | 109.5° |
C6 | C7 | H5 | 109.5° | 109.5° |
C6 | N5 | C4 | 120.8° | 120.5° |
C31 | O30 | C1 | 118.4° | 117.0° |
O30 | C31 | H20 | 109.5° | 109.5° |
O30 | C31 | H21 | 109.4° | 109.5° |
O30 | C31 | H22 | 109.5° | 109.5° |
C25 | N19 | C20 | 110.9° | 111.2° |
N19 | C25 | C24 | 105.9° | 105.5° |
N19 | C25 | H13 | 110.4° | 110.2° |
N19 | C25 | H14 | 110.4° | 110.3° |
N19 | C20 | N21 | 107.8° | 108.7° |
N19 | C20 | C23 | 109.5° | 109.6° |
N21 | C20 | C23 | 142.7° | 141.6° |
O30 | C1 | C27 | 118.2° | 119.7° |
C1 | C27 | C26 | 119.6° | 120.8° |
C1 | C27 | O28 | 120.2° | 119.6° |
N5 | C4 | C26 | 119.4° | 121.9° |
C4 | C26 | C27 | 121.0° | 119.5° |
C4 | C26 | H18 | 119.5° | 120.2° |
C25 | C24 | C23 | 102.6° | 101.9° |
C25 | C24 | H11 | 111.2° | 111.0° |
C25 | C24 | H12 | 111.2° | 110.9° |
C24 | C25 | H13 | 110.3° | 110.2° |
C24 | C25 | H14 | 110.4° | 110.3° |
C20 | C23 | C24 | 104.2° | 104.4° |
C20 | C23 | H9 | 110.8° | 110.4° |
C20 | C23 | H10 | 110.8° | 110.5° |
C26 | C27 | O28 | 120.2° | 119.6° |
C27 | C26 | H18 | 119.5° | 120.3° |
C27 | O28 | C29 | 113.3° | 117.0° |
C24 | C23 | H9 | 110.8° | 110.4° |
C24 | C23 | H10 | 110.8° | 110.5° |
C23 | C24 | H11 | 111.2° | 111.0° |
C23 | C24 | H12 | 111.2° | 110.9° |
O28 | C29 | H23 | 109.5° | 109.5° |
O28 | C29 | H24 | 109.5° | 109.5° |
O28 | C29 | H25 | 109.5° | 109.5° |
H3 | C7 | H4 | 109.5° | 109.4° |
H3 | C7 | H5 | 109.5° | 109.5° |
H4 | C7 | H5 | 109.5° | 109.5° |
H6 | C12 | H7 | 109.5° | 109.5° |
H6 | C12 | H8 | 109.4° | 109.5° |
H7 | C12 | H8 | 109.5° | 109.4° |
H9 | C23 | H10 | 109.5° | 110.4° |
H11 | C24 | H12 | 109.5° | 110.8° |
H13 | C25 | H14 | 109.5° | 110.2° |
H20 | C31 | H21 | 109.5° | 109.4° |
H20 | C31 | H22 | 109.5° | 109.5° |
H21 | C31 | H22 | 109.5° | 109.4° |
H23 | C29 | H24 | 109.4° | 109.4° |
H23 | C29 | H25 | 109.5° | 109.5° |
H24 | C29 | H25 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C13 | N10 | 121.4° | 120.0° |
C12 | C11 | C13 | H2 | 120.3° | 120.1° |
C12 | C11 | N10 | H2 | 120.0° | 120.0° |
C12 | C11 | C13 | C14 | 37.8° | 100.1° |
C12 | C11 | C13 | S17 | 144.3° | 79.9° |
C12 | C11 | N10 | C9 | 149.3° | 85.0° |
C11 | C12 | H6 | H7 | 120.0° | 120.0° |
C11 | C12 | H6 | H8 | 120.0° | 120.0° |
C11 | C12 | H7 | H8 | 120.0° | 119.9° |
C12 | C11 | N10 | H17 | 27.2° | 94.9° |
C13 | C11 | N10 | H2 | 118.0° | 120.0° |
C11 | C13 | C14 | S17 | 178.1° | 180.0° |
C11 | C13 | C14 | C15 | 178.7° | 180.0° |
C13 | C11 | N10 | C9 | 88.7° | 155.0° |
C11 | C13 | S17 | C16 | 179.0° | 180.0° |
C11 | C13 | C14 | H1 | 1.3° | 0.3° |
C13 | C11 | C12 | H6 | 180.0° | 59.9° |
C13 | C11 | C12 | H7 | 60.0° | 180.0° |
C13 | C11 | C12 | H8 | 60.0° | 60.1° |
C13 | C11 | N10 | H17 | 149.2° | 25.0° |
N10 | C11 | C13 | C14 | 83.6° | 140.0° |
N10 | C11 | C13 | S17 | 94.3° | 40.0° |
C11 | N10 | C9 | H17 | 122.0° | 179.9° |
C11 | N10 | C9 | N8 | 18.5° | 0.0° |
C11 | N10 | C9 | C3 | 163.4° | 179.2° |
N10 | C11 | C12 | H6 | 60.9° | 60.0° |
N10 | C11 | C12 | H7 | 179.1° | 60.0° |
N10 | C11 | C12 | H8 | 59.1° | 179.9° |
C13 | C14 | C15 | H1 | 180.0° | 179.7° |
C13 | C14 | C15 | C16 | 0.0° | 0.0° |
C14 | C13 | S17 | C16 | 0.8° | 0.0° |
C14 | C13 | C11 | H2 | 158.1° | 20.0° |
C13 | C14 | C15 | H16 | 180.0° | 180.0° |
C15 | C14 | C13 | S17 | 0.6° | 0.0° |
C14 | C15 | C16 | H16 | 180.0° | 180.0° |
C14 | C15 | C16 | S17 | 0.6° | 0.1° |
C14 | C15 | C16 | C18 | 178.2° | 180.0° |
C13 | S17 | C16 | C15 | 0.8° | 0.0° |
C13 | S17 | C16 | C18 | 178.6° | 180.0° |
S17 | C13 | C14 | H1 | 179.4° | 179.7° |
S17 | C13 | C11 | H2 | 24.0° | 160.0° |
N10 | C9 | N8 | C3 | 178.2° | 179.3° |
N10 | C9 | N8 | C6 | 178.9° | 180.0° |
N10 | C9 | C3 | C2 | 1.2° | 0.3° |
N10 | C9 | C3 | C4 | 178.8° | 179.7° |
C9 | N10 | C11 | H2 | 29.2° | 35.0° |
C15 | C16 | S17 | C18 | 177.8° | 180.0° |
C15 | C16 | C18 | C22 | 135.7° | 5.0° |
C15 | C16 | C18 | N19 | 47.4° | 175.0° |
C16 | C15 | C14 | H1 | 180.0° | 179.7° |
S17 | C16 | C18 | C22 | 47.0° | 175.1° |
S17 | C16 | C18 | N19 | 129.9° | 4.9° |
S17 | C16 | C15 | H16 | 179.5° | 180.0° |
C16 | C18 | C22 | N19 | 177.2° | 180.0° |
C16 | C18 | C22 | N21 | 178.3° | 179.9° |
C16 | C18 | N19 | C25 | 2.4° | 0.1° |
C16 | C18 | N19 | C20 | 178.4° | 179.9° |
C16 | C18 | C22 | H15 | 1.7° | 0.1° |
C18 | C16 | C15 | H16 | 1.9° | 0.0° |
N8 | C9 | C3 | C2 | 179.4° | 179.6° |
N8 | C9 | C3 | C4 | 0.7° | 0.4° |
C9 | N8 | C6 | C7 | 179.4° | 179.5° |
C9 | N8 | C6 | N5 | 0.5° | 0.5° |
N8 | C9 | N10 | H17 | 103.5° | 179.9° |
C3 | C9 | N8 | C6 | 0.8° | 0.7° |
C9 | C3 | C2 | C4 | 180.0° | 180.0° |
C9 | C3 | C2 | C1 | 179.4° | 180.0° |
C9 | C3 | C4 | N5 | 0.3° | 0.1° |
C9 | C3 | C4 | C26 | 179.5° | 179.7° |
C3 | C9 | N10 | H17 | 74.6° | 0.8° |
C9 | C3 | C2 | H19 | 0.6° | 0.0° |
N8 | C6 | C7 | N5 | 179.9° | 179.9° |
N8 | C6 | N5 | C4 | 0.1° | 0.0° |
N8 | C6 | C7 | H3 | 0.0° | 89.9° |
N8 | C6 | C7 | H4 | 120.0° | 30.0° |
N8 | C6 | C7 | H5 | 120.0° | 150.1° |
C18 | C22 | N21 | H15 | 180.0° | 180.0° |
C22 | C18 | N19 | C25 | 179.8° | 179.9° |
C22 | C18 | N19 | C20 | 1.0° | 0.1° |
C18 | C22 | N21 | C20 | 0.7° | 0.0° |
N19 | C18 | C22 | N21 | 1.0° | 0.1° |
C18 | N19 | C25 | C20 | 179.2° | 180.0° |
C18 | N19 | C20 | N21 | 0.6° | 0.1° |
C18 | N19 | C25 | C24 | 162.8° | 162.9° |
C18 | N19 | C20 | C23 | 179.4° | 179.8° |
C18 | N19 | C25 | H13 | 77.8° | 43.9° |
C18 | N19 | C25 | H14 | 43.4° | 78.0° |
N19 | C18 | C22 | H15 | 179.0° | 179.9° |
C22 | N21 | C20 | N19 | 0.1° | 0.1° |
C22 | N21 | C20 | C23 | 180.0° | 179.8° |
C3 | C2 | C1 | H19 | 180.0° | 180.0° |
C3 | C2 | C1 | O30 | 179.9° | 180.0° |
C3 | C2 | C1 | C27 | 0.7° | 0.3° |
C2 | C3 | C4 | N5 | 179.8° | 179.9° |
C2 | C3 | C4 | C26 | 0.5° | 0.3° |
C4 | C3 | C2 | C1 | 0.5° | 0.0° |
C3 | C4 | N5 | C6 | 0.0° | 0.3° |
C3 | C4 | N5 | C26 | 179.8° | 179.7° |
C3 | C4 | C26 | C27 | 0.5° | 0.2° |
C3 | C4 | C26 | H18 | 179.5° | 179.7° |
C4 | C3 | C2 | H19 | 179.5° | 180.0° |
C2 | C1 | O30 | C31 | 22.3° | 0.0° |
C2 | C1 | O30 | C27 | 179.2° | 179.8° |
C2 | C1 | C27 | C26 | 0.7° | 0.3° |
C2 | C1 | C27 | O28 | 179.8° | 180.0° |
C7 | C6 | N5 | C4 | 179.9° | 179.9° |
C6 | C7 | H3 | H4 | 120.0° | 119.9° |
C6 | C7 | H3 | H5 | 120.0° | 120.0° |
C6 | C7 | H4 | H5 | 120.0° | 120.1° |
C6 | N5 | C4 | C26 | 179.8° | 179.9° |
N5 | C6 | C7 | H3 | 179.9° | 90.0° |
N5 | C6 | C7 | H4 | 60.1° | 150.1° |
N5 | C6 | C7 | H5 | 59.9° | 30.0° |
C31 | O30 | C1 | C27 | 158.5° | 179.8° |
O30 | C31 | H20 | H21 | 120.0° | 120.0° |
O30 | C31 | H20 | H22 | 120.0° | 120.1° |
O30 | C31 | H21 | H22 | 120.0° | 120.0° |
C25 | N19 | C20 | N21 | 179.9° | 179.9° |
N19 | C25 | C24 | H13 | 119.4° | 119.0° |
N19 | C25 | C24 | H14 | 119.5° | 119.1° |
C25 | N19 | C20 | C23 | 0.1° | 0.2° |
N19 | C25 | C24 | C23 | 25.2° | 25.8° |
N19 | C25 | C24 | H11 | 144.1° | 92.3° |
N19 | C25 | C24 | H12 | 93.7° | 144.0° |
N19 | C25 | H13 | H14 | 121.7° | 122.0° |
N19 | C20 | N21 | C23 | 180.0° | 179.9° |
C20 | N19 | C25 | C24 | 16.4° | 17.1° |
N19 | C20 | C23 | C24 | 16.2° | 16.7° |
N19 | C20 | C23 | H9 | 135.4° | 102.0° |
N19 | C20 | C23 | H10 | 103.0° | 135.5° |
C20 | N19 | C25 | H13 | 103.0° | 136.1° |
C20 | N19 | C25 | H14 | 135.9° | 102.0° |
N21 | C20 | C23 | C24 | 163.8° | 163.2° |
N21 | C20 | C23 | H9 | 44.6° | 78.1° |
N21 | C20 | C23 | H10 | 77.1° | 44.4° |
C20 | N21 | C22 | H15 | 179.3° | 180.0° |
O30 | C1 | C27 | C26 | 179.9° | 179.9° |
O30 | C1 | C27 | O28 | 1.0° | 0.2° |
O30 | C1 | C2 | H19 | 0.1° | 0.0° |
C1 | O30 | C31 | H20 | 180.0° | 59.9° |
C1 | O30 | C31 | H21 | 60.0° | 60.0° |
C1 | O30 | C31 | H22 | 60.0° | 180.0° |
C1 | C27 | C26 | C4 | 0.7° | 0.0° |
C1 | C27 | C26 | O28 | 179.1° | 179.7° |
C1 | C27 | O28 | C29 | 127.5° | 180.0° |
C1 | C27 | C26 | H18 | 179.4° | 180.0° |
C27 | C1 | C2 | H19 | 179.3° | 179.8° |
N5 | C4 | C26 | C27 | 179.7° | 179.9° |
N5 | C4 | C26 | H18 | 0.3° | 0.1° |
C4 | C26 | C27 | H18 | 180.0° | 180.0° |
C4 | C26 | C27 | O28 | 179.7° | 179.7° |
C25 | C24 | C23 | C20 | 24.6° | 25.4° |
C25 | C24 | C23 | H11 | 118.9° | 118.2° |
C25 | C24 | C23 | H12 | 118.9° | 118.1° |
C25 | C24 | C23 | H9 | 143.8° | 93.3° |
C25 | C24 | C23 | H10 | 94.5° | 144.2° |
C25 | C24 | H11 | H12 | 123.2° | 123.7° |
C24 | C25 | H13 | H14 | 121.7° | 121.9° |
C20 | C23 | C24 | H9 | 119.2° | 118.7° |
C20 | C23 | C24 | H10 | 119.2° | 118.8° |
C20 | C23 | H9 | H10 | 122.4° | 122.5° |
C20 | C23 | C24 | H11 | 143.5° | 92.8° |
C20 | C23 | C24 | H12 | 94.3° | 143.5° |
C26 | C27 | O28 | C29 | 53.4° | 0.2° |
O28 | C27 | C26 | H18 | 0.3° | 0.3° |
C27 | O28 | C29 | H23 | 180.0° | 60.0° |
C27 | O28 | C29 | H24 | 60.0° | 60.0° |
C27 | O28 | C29 | H25 | 60.0° | 180.0° |
C24 | C23 | H9 | H10 | 122.5° | 122.5° |
C23 | C24 | H11 | H12 | 123.2° | 123.7° |
C23 | C24 | C25 | H13 | 94.2° | 144.8° |
C23 | C24 | C25 | H14 | 144.7° | 93.3° |
O28 | C29 | H23 | H24 | 120.0° | 120.0° |
O28 | C29 | H23 | H25 | 120.0° | 120.1° |
O28 | C29 | H24 | H25 | 120.0° | 120.0° |
H1 | C14 | C15 | H16 | 0.0° | 0.3° |
H2 | C11 | C12 | H6 | 59.5° | 180.0° |
H2 | C11 | C12 | H7 | 60.5° | 59.9° |
H2 | C11 | C12 | H8 | 179.5° | 60.0° |
H2 | C11 | N10 | H17 | 92.8° | 145.1° |
H3 | C7 | H4 | H5 | 120.0° | 120.0° |
H6 | C12 | H7 | H8 | 119.9° | 120.0° |
H9 | C23 | C24 | H11 | 97.3° | 148.5° |
H9 | C23 | C24 | H12 | 24.9° | 24.8° |
H10 | C23 | C24 | H11 | 24.4° | 26.0° |
H10 | C23 | C24 | H12 | 146.6° | 97.7° |
H11 | C24 | C25 | H13 | 24.6° | 26.7° |
H11 | C24 | C25 | H14 | 96.5° | 148.6° |
H12 | C24 | C25 | H13 | 146.9° | 97.0° |
H12 | C24 | C25 | H14 | 25.8° | 24.9° |
H20 | C31 | H21 | H22 | 120.0° | 120.0° |
H23 | C29 | H24 | H25 | 120.0° | 120.0° |