FWP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O02 | sing | 1.43Å | 1.42Å | |
O02 | C03 | sing | 1.36Å | 1.41Å | |
C30 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C29 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.51Å | 1.54Å | |
C05 | O31 | sing | 1.36Å | 1.43Å | |
C07 | C08 | sing | 1.51Å | 1.52Å | |
O31 | C32 | sing | 1.43Å | 1.45Å | |
N23 | C24 | doub | 1.31Å | 1.36Å | Aromatic |
N23 | C22 | sing | 1.33Å | 1.37Å | Aromatic |
C24 | C25 | sing | 1.40Å | 1.45Å | Aromatic |
O09 | C08 | doub | 1.21Å | 1.20Å | |
C08 | N10 | sing | 1.35Å | 1.39Å | |
C22 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
C25 | C20 | doub | 1.42Å | 1.38Å | Aromatic |
C26 | C27 | doub | 1.36Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.41Å | 1.44Å | Aromatic |
C20 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
N10 | C15 | sing | 1.47Å | 1.41Å | |
N10 | C11 | sing | 1.47Å | 1.40Å | |
C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C14 | sing | 1.53Å | 1.51Å | |
C14 | N13 | sing | 1.47Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C12 | N13 | sing | 1.47Å | 1.44Å | |
C19 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
C19 | S16 | sing | 1.76Å | 1.79Å | |
N13 | S16 | sing | 1.66Å | 1.69Å | |
S16 | O18 | doub | 1.42Å | 1.45Å | |
S16 | O17 | doub | 1.42Å | 1.44Å | |
C15 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C28 | H7 | sing | 1.08Å | 1.08Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.08Å | 1.08Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.08Å | 1.08Å | |
C30 | H22 | sing | 1.08Å | 1.08Å | |
C32 | H23 | sing | 1.09Å | 1.10Å | |
C32 | H24 | sing | 1.09Å | 1.10Å | |
C32 | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O02 | C03 | 114.3° | 117.1° |
O02 | C01 | H8 | 109.5° | 109.5° |
O02 | C01 | H9 | 109.5° | 109.4° |
O02 | C01 | H10 | 109.4° | 109.5° |
O02 | C03 | C30 | 119.9° | 120.0° |
O02 | C03 | C04 | 119.9° | 120.0° |
C03 | C30 | C29 | 119.9° | 120.1° |
C30 | C03 | C04 | 120.3° | 120.0° |
C03 | C30 | H22 | 120.0° | 120.0° |
C30 | C29 | C06 | 119.4° | 120.1° |
C30 | C29 | H21 | 120.3° | 120.0° |
C29 | C30 | H22 | 120.0° | 120.0° |
C03 | C04 | C05 | 119.7° | 119.9° |
C03 | C04 | H11 | 120.1° | 120.1° |
C29 | C06 | C05 | 121.0° | 120.1° |
C29 | C06 | C07 | 119.7° | 120.0° |
C06 | C29 | H21 | 120.3° | 120.0° |
C04 | C05 | C06 | 119.7° | 120.0° |
C04 | C05 | O31 | 121.0° | 120.0° |
C05 | C04 | H11 | 120.2° | 120.1° |
C05 | C06 | C07 | 119.3° | 120.0° |
C06 | C05 | O31 | 119.4° | 120.0° |
C06 | C07 | C08 | 113.0° | 109.5° |
C06 | C07 | H12 | 108.6° | 109.5° |
C06 | C07 | H13 | 108.6° | 109.5° |
C05 | O31 | C32 | 115.1° | 117.0° |
C07 | C08 | O09 | 121.8° | 120.0° |
C07 | C08 | N10 | 118.1° | 120.0° |
C08 | C07 | H12 | 108.6° | 109.4° |
C08 | C07 | H13 | 108.6° | 109.4° |
O31 | C32 | H23 | 109.5° | 109.4° |
O31 | C32 | H24 | 109.4° | 109.5° |
O31 | C32 | H25 | 109.5° | 109.5° |
C24 | N23 | C22 | 120.4° | 122.8° |
N23 | C24 | C25 | 119.7° | 119.9° |
N23 | C24 | H5 | 120.2° | 120.1° |
N23 | C22 | C21 | 121.4° | 121.9° |
N23 | C22 | H4 | 119.3° | 119.1° |
C24 | C25 | C26 | 119.1° | 122.1° |
C24 | C25 | C20 | 121.0° | 118.6° |
C25 | C24 | H5 | 120.1° | 120.1° |
O09 | C08 | N10 | 120.1° | 120.0° |
C08 | N10 | C15 | 122.5° | 120.6° |
C08 | N10 | C11 | 122.5° | 120.6° |
C22 | C21 | C20 | 119.9° | 118.7° |
C22 | C21 | H3 | 120.0° | 120.7° |
C21 | C22 | H4 | 119.3° | 119.0° |
C26 | C25 | C20 | 119.9° | 119.3° |
C25 | C26 | C27 | 120.1° | 119.5° |
C25 | C26 | H6 | 119.9° | 120.2° |
C25 | C20 | C21 | 117.6° | 118.2° |
C25 | C20 | C19 | 120.0° | 119.5° |
C26 | C27 | C28 | 120.4° | 121.1° |
C27 | C26 | H6 | 120.0° | 120.2° |
C26 | C27 | H20 | 119.8° | 119.4° |
C21 | C20 | C19 | 122.4° | 122.3° |
C20 | C21 | H3 | 120.0° | 120.6° |
C20 | C19 | C28 | 119.9° | 119.5° |
C20 | C19 | S16 | 122.3° | 120.2° |
C15 | N10 | C11 | 114.9° | 118.8° |
N10 | C15 | C14 | 108.8° | 108.7° |
N10 | C15 | H1 | 109.7° | 109.6° |
N10 | C15 | H2 | 109.7° | 109.7° |
N10 | C11 | C12 | 106.5° | 108.6° |
N10 | C11 | H14 | 110.2° | 109.6° |
N10 | C11 | H15 | 110.2° | 109.6° |
C27 | C28 | C19 | 119.7° | 121.0° |
C27 | C28 | H7 | 120.2° | 119.5° |
C28 | C27 | H20 | 119.8° | 119.5° |
C15 | C14 | N13 | 111.4° | 108.6° |
C14 | C15 | H1 | 109.6° | 109.6° |
C14 | C15 | H2 | 109.6° | 109.6° |
C15 | C14 | H18 | 109.0° | 109.6° |
C15 | C14 | H19 | 109.0° | 109.6° |
C14 | N13 | C12 | 117.6° | 118.8° |
C14 | N13 | S16 | 120.1° | 120.6° |
N13 | C14 | H18 | 109.0° | 109.6° |
N13 | C14 | H19 | 109.0° | 109.6° |
C11 | C12 | N13 | 110.1° | 108.6° |
C12 | C11 | H14 | 110.2° | 109.6° |
C12 | C11 | H15 | 110.2° | 109.6° |
C11 | C12 | H16 | 109.3° | 109.6° |
C11 | C12 | H17 | 109.3° | 109.6° |
C12 | N13 | S16 | 118.8° | 120.6° |
N13 | C12 | H16 | 109.3° | 109.7° |
N13 | C12 | H17 | 109.3° | 109.6° |
C28 | C19 | S16 | 117.8° | 120.2° |
C19 | C28 | H7 | 120.1° | 119.5° |
C19 | S16 | N13 | 110.3° | 107.2° |
C19 | S16 | O18 | 115.3° | 106.4° |
C19 | S16 | O17 | 109.2° | 106.4° |
N13 | S16 | O18 | 108.7° | 106.4° |
N13 | S16 | O17 | 108.5° | 106.4° |
O18 | S16 | O17 | 104.6° | 123.1° |
H1 | C15 | H2 | 109.5° | 109.6° |
H8 | C01 | H9 | 109.5° | 109.5° |
H8 | C01 | H10 | 109.4° | 109.5° |
H9 | C01 | H10 | 109.5° | 109.4° |
H12 | C07 | H13 | 109.5° | 109.5° |
H14 | C11 | H15 | 109.5° | 109.8° |
H16 | C12 | H17 | 109.5° | 109.8° |
H18 | C14 | H19 | 109.5° | 109.8° |
H23 | C32 | H24 | 109.5° | 109.5° |
H23 | C32 | H25 | 109.5° | 109.4° |
H24 | C32 | H25 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O02 | C03 | C30 | 0.8° | 0.3° |
C01 | O02 | C03 | C04 | 179.9° | 180.0° |
O02 | C01 | H8 | H9 | 120.0° | 120.0° |
O02 | C01 | H8 | H10 | 120.0° | 120.0° |
O02 | C01 | H9 | H10 | 120.0° | 119.9° |
O02 | C03 | C30 | C04 | 179.2° | 179.6° |
O02 | C03 | C30 | C29 | 179.7° | 179.8° |
O02 | C03 | C04 | C05 | 179.8° | 180.0° |
C03 | O02 | C01 | H8 | 180.0° | 180.0° |
C03 | O02 | C01 | H9 | 60.0° | 59.9° |
C03 | O02 | C01 | H10 | 60.0° | 60.0° |
O02 | C03 | C04 | H11 | 0.2° | 0.1° |
O02 | C03 | C30 | H22 | 0.2° | 0.1° |
C03 | C30 | C29 | H22 | 180.0° | 179.7° |
C03 | C30 | C29 | C06 | 0.1° | 0.6° |
C30 | C03 | C04 | C05 | 0.6° | 0.4° |
C30 | C03 | C04 | H11 | 179.4° | 179.7° |
C03 | C30 | C29 | H21 | 179.9° | 179.7° |
C29 | C30 | C03 | C04 | 0.5° | 0.6° |
C30 | C29 | C06 | H21 | 180.0° | 179.8° |
C30 | C29 | C06 | C05 | 0.1° | 0.3° |
C30 | C29 | C06 | C07 | 179.9° | 179.7° |
C03 | C04 | C05 | H11 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.4° | 0.1° |
C03 | C04 | C05 | O31 | 179.9° | 180.0° |
C04 | C03 | C30 | H22 | 179.5° | 179.7° |
C29 | C06 | C05 | C04 | 0.0° | 0.0° |
C29 | C06 | C05 | C07 | 179.8° | 180.0° |
C29 | C06 | C05 | O31 | 179.7° | 180.0° |
C29 | C06 | C07 | C08 | 120.7° | 95.0° |
C29 | C06 | C07 | H12 | 118.8° | 25.0° |
C29 | C06 | C07 | H13 | 0.1° | 145.0° |
C06 | C29 | C30 | H22 | 179.8° | 179.7° |
C04 | C05 | C06 | O31 | 179.7° | 180.0° |
C04 | C05 | C06 | C07 | 179.8° | 180.0° |
C04 | C05 | O31 | C32 | 13.7° | 0.0° |
C05 | C06 | C07 | C08 | 59.5° | 85.0° |
C06 | C05 | O31 | C32 | 166.6° | 180.0° |
C06 | C05 | C04 | H11 | 179.6° | 180.0° |
C05 | C06 | C07 | H12 | 61.0° | 155.0° |
C05 | C06 | C07 | H13 | 179.9° | 35.0° |
C05 | C06 | C29 | H21 | 179.9° | 180.0° |
C07 | C06 | C05 | O31 | 0.1° | 0.0° |
C06 | C07 | C08 | H12 | 120.5° | 120.0° |
C06 | C07 | C08 | H13 | 120.5° | 120.0° |
C06 | C07 | C08 | O09 | 8.0° | 0.0° |
C06 | C07 | C08 | N10 | 171.7° | 180.0° |
C06 | C07 | H12 | H13 | 118.4° | 120.1° |
C07 | C06 | C29 | H21 | 0.1° | 0.0° |
O31 | C05 | C04 | H11 | 0.1° | 0.0° |
C05 | O31 | C32 | H23 | 180.0° | 60.0° |
C05 | O31 | C32 | H24 | 60.0° | 60.0° |
C05 | O31 | C32 | H25 | 60.0° | 179.9° |
C07 | C08 | O09 | N10 | 179.7° | 179.9° |
C07 | C08 | N10 | C15 | 1.4° | 180.0° |
C07 | C08 | N10 | C11 | 178.9° | 0.1° |
C08 | C07 | H12 | H13 | 118.4° | 119.9° |
O31 | C32 | H23 | H24 | 120.0° | 120.0° |
O31 | C32 | H23 | H25 | 120.0° | 120.0° |
O31 | C32 | H24 | H25 | 120.0° | 120.1° |
N23 | C24 | C25 | H5 | 180.0° | 179.8° |
C24 | N23 | C22 | C21 | 0.3° | 0.1° |
N23 | C24 | C25 | C26 | 179.8° | 180.0° |
N23 | C24 | C25 | C20 | 0.2° | 0.6° |
C24 | N23 | C22 | H4 | 179.7° | 179.9° |
C22 | N23 | C24 | C25 | 0.2° | 0.4° |
N23 | C22 | C21 | H4 | 180.0° | 180.0° |
N23 | C22 | C21 | C20 | 1.0° | 0.0° |
N23 | C22 | C21 | H3 | 179.0° | 179.9° |
C22 | N23 | C24 | H5 | 179.9° | 179.8° |
C24 | C25 | C26 | C20 | 179.6° | 179.4° |
C24 | C25 | C26 | C27 | 179.8° | 180.0° |
C24 | C25 | C20 | C21 | 0.9° | 0.5° |
C24 | C25 | C20 | C19 | 179.7° | 179.8° |
C24 | C25 | C26 | H6 | 0.2° | 0.8° |
O09 | C08 | N10 | C15 | 178.9° | 0.1° |
O09 | C08 | N10 | C11 | 1.3° | 180.0° |
O09 | C08 | C07 | H12 | 128.6° | 120.0° |
O09 | C08 | C07 | H13 | 112.5° | 120.1° |
C08 | N10 | C15 | C11 | 177.8° | 179.9° |
C08 | N10 | C15 | C14 | 115.2° | 124.7° |
C08 | N10 | C11 | C12 | 111.3° | 124.7° |
C08 | N10 | C15 | H1 | 124.9° | 5.0° |
C08 | N10 | C15 | H2 | 4.7° | 115.4° |
N10 | C08 | C07 | H12 | 51.2° | 59.9° |
N10 | C08 | C07 | H13 | 67.8° | 60.0° |
C08 | N10 | C11 | H14 | 8.3° | 115.6° |
C08 | N10 | C11 | H15 | 129.2° | 5.0° |
C22 | C21 | C20 | C25 | 1.3° | 0.3° |
C22 | C21 | C20 | H3 | 180.0° | 180.0° |
C22 | C21 | C20 | C19 | 179.3° | 180.0° |
C25 | C26 | C27 | H6 | 180.0° | 179.2° |
C26 | C25 | C20 | C21 | 179.5° | 180.0° |
C26 | C25 | C20 | C19 | 0.1° | 0.3° |
C25 | C26 | C27 | C28 | 0.1° | 0.8° |
C26 | C25 | C24 | H5 | 0.2° | 0.1° |
C25 | C26 | C27 | H20 | 179.9° | 179.2° |
C20 | C25 | C26 | C27 | 0.1° | 0.5° |
C25 | C20 | C21 | C19 | 179.4° | 179.7° |
C25 | C20 | C19 | C28 | 0.0° | 0.3° |
C25 | C20 | C19 | S16 | 179.8° | 179.8° |
C25 | C20 | C21 | H3 | 178.7° | 179.7° |
C20 | C25 | C24 | H5 | 179.8° | 179.6° |
C20 | C25 | C26 | H6 | 179.9° | 179.8° |
C26 | C27 | C28 | H20 | 180.0° | 180.0° |
C26 | C27 | C28 | C19 | 0.0° | 0.8° |
C26 | C27 | C28 | H7 | 180.0° | 179.8° |
C21 | C20 | C19 | C28 | 179.4° | 180.0° |
C21 | C20 | C19 | S16 | 0.4° | 0.1° |
C20 | C21 | C22 | H4 | 179.0° | 180.0° |
C20 | C19 | C28 | C27 | 0.0° | 0.6° |
C20 | C19 | C28 | S16 | 179.8° | 179.9° |
C20 | C19 | S16 | N13 | 82.0° | 66.8° |
C20 | C19 | S16 | O18 | 41.6° | 46.7° |
C20 | C19 | S16 | O17 | 158.9° | 179.6° |
C19 | C20 | C21 | H3 | 0.7° | 0.0° |
C20 | C19 | C28 | H7 | 180.0° | 180.0° |
N10 | C15 | C14 | H1 | 119.9° | 119.8° |
N10 | C15 | C14 | H2 | 119.9° | 119.9° |
N10 | C15 | C14 | N13 | 46.5° | 49.4° |
C15 | N10 | C11 | C12 | 66.5° | 55.2° |
N10 | C15 | H1 | H2 | 120.3° | 120.5° |
C15 | N10 | C11 | H14 | 174.0° | 64.5° |
C15 | N10 | C11 | H15 | 53.0° | 174.9° |
N10 | C15 | C14 | H18 | 166.8° | 70.3° |
N10 | C15 | C14 | H19 | 73.8° | 169.1° |
C11 | N10 | C15 | C14 | 62.6° | 55.2° |
N10 | C11 | C12 | H14 | 119.5° | 119.7° |
N10 | C11 | C12 | H15 | 119.6° | 119.8° |
N10 | C11 | C12 | N13 | 54.9° | 49.4° |
C11 | N10 | C15 | H1 | 57.3° | 174.9° |
C11 | N10 | C15 | H2 | 177.5° | 64.7° |
N10 | C11 | H14 | H15 | 121.4° | 120.4° |
N10 | C11 | C12 | H16 | 65.2° | 169.2° |
N10 | C11 | C12 | H17 | 174.9° | 70.3° |
C27 | C28 | C19 | H7 | 180.0° | 179.5° |
C27 | C28 | C19 | S16 | 179.8° | 179.5° |
C28 | C27 | C26 | H6 | 179.9° | 180.0° |
C15 | C14 | N13 | H18 | 120.3° | 119.7° |
C15 | C14 | N13 | H19 | 120.3° | 119.7° |
C15 | C14 | N13 | C12 | 43.3° | 55.3° |
C15 | C14 | N13 | S16 | 158.0° | 124.8° |
C14 | C15 | H1 | H2 | 120.3° | 120.4° |
C15 | C14 | H18 | H19 | 119.1° | 120.4° |
C14 | N13 | C12 | C11 | 47.5° | 55.2° |
C14 | N13 | C12 | S16 | 159.0° | 180.0° |
C14 | N13 | S16 | C19 | 91.1° | 82.2° |
C14 | N13 | S16 | O18 | 36.2° | 164.2° |
C14 | N13 | S16 | O17 | 149.4° | 31.3° |
N13 | C14 | C15 | H1 | 73.4° | 169.2° |
N13 | C14 | C15 | H2 | 166.4° | 70.5° |
C14 | N13 | C12 | H16 | 72.6° | 175.0° |
C14 | N13 | C12 | H17 | 167.6° | 64.4° |
N13 | C14 | H18 | H19 | 119.1° | 120.4° |
C11 | C12 | N13 | H16 | 120.1° | 119.7° |
C11 | C12 | N13 | H17 | 120.1° | 119.7° |
C11 | C12 | N13 | S16 | 153.5° | 124.8° |
C12 | C11 | H14 | H15 | 121.3° | 120.4° |
C11 | C12 | H16 | H17 | 119.7° | 120.4° |
C12 | N13 | S16 | C19 | 67.4° | 97.7° |
C12 | N13 | S16 | O18 | 165.3° | 15.8° |
C12 | N13 | S16 | O17 | 52.1° | 148.7° |
N13 | C12 | C11 | H14 | 174.4° | 70.3° |
N13 | C12 | C11 | H15 | 64.7° | 169.1° |
N13 | C12 | H16 | H17 | 119.7° | 120.5° |
C12 | N13 | C14 | H18 | 163.5° | 64.5° |
C12 | N13 | C14 | H19 | 77.0° | 175.0° |
C28 | C19 | S16 | N13 | 97.8° | 113.1° |
C28 | C19 | S16 | O18 | 138.7° | 133.4° |
C28 | C19 | S16 | O17 | 21.3° | 0.5° |
C19 | C28 | C27 | H20 | 179.9° | 179.2° |
C19 | S16 | N13 | O18 | 127.3° | 113.5° |
C19 | S16 | N13 | O17 | 119.5° | 113.6° |
C19 | S16 | O18 | O17 | 119.9° | 123.0° |
S16 | C19 | C28 | H7 | 0.2° | 0.1° |
N13 | S16 | O18 | O17 | 115.7° | 122.9° |
S16 | N13 | C12 | H16 | 86.4° | 5.1° |
S16 | N13 | C12 | H17 | 33.4° | 115.5° |
S16 | N13 | C14 | H18 | 37.7° | 115.5° |
S16 | N13 | C14 | H19 | 81.7° | 5.0° |
H1 | C15 | C14 | H18 | 46.9° | 49.4° |
H1 | C15 | C14 | H19 | 166.3° | 71.1° |
H2 | C15 | C14 | H18 | 73.3° | 169.7° |
H2 | C15 | C14 | H19 | 46.1° | 49.2° |
H3 | C21 | C22 | H4 | 1.0° | 0.0° |
H6 | C26 | C27 | H20 | 0.1° | 0.0° |
H7 | C28 | C27 | H20 | 0.1° | 0.3° |
H8 | C01 | H9 | H10 | 120.0° | 120.0° |
H14 | C11 | C12 | H16 | 54.3° | 49.5° |
H14 | C11 | C12 | H17 | 65.5° | 170.0° |
H15 | C11 | C12 | H16 | 175.2° | 71.1° |
H15 | C11 | C12 | H17 | 55.4° | 49.4° |
H21 | C29 | C30 | H22 | 0.1° | 0.0° |
H23 | C32 | H24 | H25 | 120.0° | 120.0° |