28V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | S1 | doub | 1.42Å | 1.43Å | |
S1 | C33 | sing | 1.81Å | 1.75Å | |
S1 | O3 | doub | 1.42Å | 1.43Å | |
S1 | N4 | sing | 1.66Å | 1.63Å | |
N4 | C5 | sing | 1.39Å | 1.43Å | |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C11 | sing | 1.47Å | 1.47Å | |
C11 | C12 | doub | 1.34Å | 1.34Å | |
C12 | C13 | sing | 1.47Å | 1.47Å | |
C32 | O31 | sing | 1.43Å | 1.43Å | |
C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
O31 | C14 | sing | 1.36Å | 1.38Å | |
C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
O21 | C20 | doub | 1.22Å | 1.24Å | |
C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
C17 | C19 | sing | 1.48Å | 1.49Å | |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C27 | sing | 1.51Å | 1.55Å | |
C20 | C19 | sing | 1.42Å | 1.46Å | |
C20 | N22 | sing | 1.35Å | 1.36Å | |
C30 | C27 | sing | 1.53Å | 1.53Å | |
C29 | C27 | sing | 1.53Å | 1.55Å | |
C19 | C26 | doub | 1.39Å | 1.38Å | |
C27 | C28 | sing | 1.53Å | 1.54Å | |
N22 | N24 | sing | 1.28Å | 1.36Å | |
C26 | C25 | sing | 1.40Å | 1.40Å | |
N24 | C25 | doub | 1.30Å | 1.35Å | |
N4 | H1 | sing | 0.97Å | 1.00Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
N22 | H10 | sing | 0.97Å | 1.00Å | |
C25 | H11 | sing | 1.08Å | 1.08Å | |
C26 | H12 | sing | 1.08Å | 1.08Å | |
C28 | H13 | sing | 1.09Å | 1.10Å | |
C28 | H14 | sing | 1.09Å | 1.10Å | |
C28 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.09Å | 1.10Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C32 | H22 | sing | 1.09Å | 1.10Å | |
C32 | H23 | sing | 1.09Å | 1.10Å | |
C32 | H24 | sing | 1.09Å | 1.10Å | |
C33 | H25 | sing | 1.09Å | 1.10Å | |
C33 | H26 | sing | 1.09Å | 1.10Å | |
C33 | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | S1 | C33 | 108.1° | 110.5° |
O2 | S1 | O3 | 118.7° | 121.0° |
O2 | S1 | N4 | 106.5° | 104.3° |
C33 | S1 | O3 | 109.0° | 110.6° |
C33 | S1 | N4 | 106.7° | 104.4° |
S1 | C33 | H25 | 109.5° | 109.5° |
S1 | C33 | H26 | 109.5° | 109.5° |
S1 | C33 | H27 | 109.4° | 109.4° |
O3 | S1 | N4 | 107.1° | 104.3° |
S1 | N4 | C5 | 126.9° | 120.0° |
S1 | N4 | H1 | 104.9° | 120.0° |
N4 | C5 | C6 | 121.3° | 119.9° |
N4 | C5 | C10 | 119.5° | 119.9° |
C5 | N4 | H1 | 104.9° | 120.0° |
C6 | C5 | C10 | 119.2° | 120.2° |
C5 | C6 | C7 | 120.2° | 120.1° |
C5 | C6 | H2 | 119.9° | 120.0° |
C5 | C10 | C9 | 120.2° | 120.1° |
C5 | C10 | H5 | 119.9° | 120.0° |
C6 | C7 | C8 | 121.2° | 119.9° |
C7 | C6 | H2 | 119.9° | 119.9° |
C6 | C7 | H3 | 119.4° | 120.1° |
C10 | C9 | C8 | 121.3° | 119.9° |
C10 | C9 | H4 | 119.3° | 120.0° |
C9 | C10 | H5 | 119.9° | 119.9° |
C7 | C8 | C9 | 117.8° | 119.9° |
C7 | C8 | C11 | 120.3° | 120.1° |
C8 | C7 | H3 | 119.4° | 120.0° |
C9 | C8 | C11 | 121.7° | 120.1° |
C8 | C9 | H4 | 119.3° | 120.1° |
C8 | C11 | C12 | 127.6° | 120.0° |
C8 | C11 | H6 | 116.2° | 120.0° |
C11 | C12 | C13 | 128.2° | 120.0° |
C12 | C11 | H6 | 116.2° | 120.0° |
C11 | C12 | H7 | 115.9° | 120.0° |
C12 | C13 | C18 | 119.4° | 120.1° |
C12 | C13 | C14 | 122.0° | 120.1° |
C13 | C12 | H7 | 115.9° | 119.9° |
C32 | O31 | C14 | 117.6° | 117.0° |
O31 | C32 | H22 | 109.5° | 109.5° |
O31 | C32 | H23 | 109.4° | 109.5° |
O31 | C32 | H24 | 109.5° | 109.5° |
C18 | C13 | C14 | 118.3° | 119.8° |
C13 | C18 | C17 | 121.2° | 119.7° |
C13 | C18 | H9 | 119.4° | 120.1° |
C13 | C14 | O31 | 119.0° | 120.0° |
C13 | C14 | C15 | 121.9° | 119.9° |
O31 | C14 | C15 | 119.0° | 120.0° |
C18 | C17 | C16 | 119.7° | 120.1° |
C18 | C17 | C19 | 120.0° | 120.0° |
C17 | C18 | H9 | 119.4° | 120.2° |
C14 | C15 | C16 | 117.0° | 120.3° |
C14 | C15 | C27 | 124.1° | 119.9° |
O21 | C20 | C19 | 125.2° | 120.5° |
O21 | C20 | N22 | 120.8° | 120.4° |
C16 | C17 | C19 | 120.3° | 120.0° |
C17 | C16 | C15 | 121.9° | 120.2° |
C17 | C16 | H8 | 119.1° | 119.9° |
C17 | C19 | C20 | 117.6° | 121.2° |
C17 | C19 | C26 | 121.7° | 121.3° |
C16 | C15 | C27 | 118.9° | 119.8° |
C15 | C16 | H8 | 119.1° | 119.9° |
C15 | C27 | C30 | 110.5° | 109.4° |
C15 | C27 | C29 | 111.6° | 109.5° |
C15 | C27 | C28 | 111.8° | 109.5° |
C19 | C20 | N22 | 114.0° | 119.1° |
C20 | C19 | C26 | 120.7° | 117.5° |
C20 | N22 | N24 | 127.0° | 121.9° |
C20 | N22 | H10 | 116.5° | 119.1° |
C30 | C27 | C29 | 109.2° | 109.4° |
C30 | C27 | C28 | 106.8° | 109.5° |
C27 | C30 | H19 | 109.5° | 109.5° |
C27 | C30 | H20 | 109.5° | 109.4° |
C27 | C30 | H21 | 109.5° | 109.5° |
C29 | C27 | C28 | 106.7° | 109.5° |
C27 | C29 | H16 | 109.5° | 109.5° |
C27 | C29 | H17 | 109.5° | 109.5° |
C27 | C29 | H18 | 109.5° | 109.4° |
C19 | C26 | C25 | 118.5° | 118.0° |
C19 | C26 | H12 | 120.8° | 121.0° |
C27 | C28 | H13 | 109.5° | 109.5° |
C27 | C28 | H14 | 109.5° | 109.4° |
C27 | C28 | H15 | 109.5° | 109.5° |
N22 | N24 | C25 | 116.9° | 122.9° |
N24 | N22 | H10 | 116.5° | 119.0° |
C26 | C25 | N24 | 122.9° | 120.6° |
C26 | C25 | H11 | 118.6° | 119.6° |
C25 | C26 | H12 | 120.7° | 121.0° |
N24 | C25 | H11 | 118.5° | 119.7° |
H13 | C28 | H14 | 109.5° | 109.5° |
H13 | C28 | H15 | 109.5° | 109.5° |
H14 | C28 | H15 | 109.4° | 109.4° |
H16 | C29 | H17 | 109.5° | 109.4° |
H16 | C29 | H18 | 109.5° | 109.5° |
H17 | C29 | H18 | 109.4° | 109.5° |
H19 | C30 | H20 | 109.4° | 109.4° |
H19 | C30 | H21 | 109.4° | 109.5° |
H20 | C30 | H21 | 109.5° | 109.4° |
H22 | C32 | H23 | 109.5° | 109.5° |
H22 | C32 | H24 | 109.5° | 109.4° |
H23 | C32 | H24 | 109.5° | 109.4° |
H25 | C33 | H26 | 109.5° | 109.5° |
H25 | C33 | H27 | 109.5° | 109.5° |
H26 | C33 | H27 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | S1 | C33 | O3 | 130.4° | 136.8° |
O2 | S1 | C33 | N4 | 114.2° | 111.6° |
O2 | S1 | O3 | N4 | 120.5° | 116.7° |
O2 | S1 | N4 | C5 | 162.5° | 179.9° |
O2 | S1 | N4 | H1 | 40.2° | 0.0° |
O2 | S1 | C33 | H25 | 180.0° | 157.3° |
O2 | S1 | C33 | H26 | 60.0° | 37.2° |
O2 | S1 | C33 | H27 | 60.0° | 82.7° |
C33 | S1 | O3 | N4 | 115.1° | 111.7° |
C33 | S1 | N4 | C5 | 82.2° | 63.8° |
C33 | S1 | N4 | H1 | 155.5° | 116.1° |
S1 | C33 | H25 | H26 | 120.0° | 120.0° |
S1 | C33 | H25 | H27 | 120.0° | 119.9° |
S1 | C33 | H26 | H27 | 120.0° | 120.0° |
O3 | S1 | N4 | C5 | 34.5° | 52.3° |
O3 | S1 | N4 | H1 | 87.8° | 127.8° |
O3 | S1 | C33 | H25 | 49.6° | 65.9° |
O3 | S1 | C33 | H26 | 169.7° | 174.0° |
O3 | S1 | C33 | H27 | 70.4° | 54.0° |
S1 | N4 | C5 | H1 | 122.3° | 179.9° |
S1 | N4 | C5 | C6 | 24.2° | 73.2° |
S1 | N4 | C5 | C10 | 155.9° | 107.1° |
N4 | S1 | C33 | H25 | 65.8° | 45.7° |
N4 | S1 | C33 | H26 | 54.3° | 74.4° |
N4 | S1 | C33 | H27 | 174.2° | 165.6° |
N4 | C5 | C6 | C10 | 180.0° | 179.7° |
N4 | C5 | C6 | C7 | 179.4° | 180.0° |
N4 | C5 | C10 | C9 | 178.8° | 179.8° |
N4 | C5 | C6 | H2 | 0.6° | 0.1° |
N4 | C5 | C10 | H5 | 1.1° | 0.1° |
C5 | C6 | C7 | H2 | 180.0° | 180.0° |
C6 | C5 | C10 | C9 | 1.2° | 0.6° |
C5 | C6 | C7 | C8 | 0.3° | 0.0° |
C6 | C5 | N4 | H1 | 146.5° | 106.9° |
C5 | C6 | C7 | H3 | 179.7° | 180.0° |
C6 | C5 | C10 | H5 | 178.8° | 179.8° |
C10 | C5 | C6 | C7 | 0.7° | 0.3° |
C5 | C10 | C9 | H5 | 180.0° | 179.7° |
C5 | C10 | C9 | C8 | 0.8° | 0.5° |
C10 | C5 | N4 | H1 | 33.6° | 72.8° |
C10 | C5 | C6 | H2 | 179.3° | 179.7° |
C5 | C10 | C9 | H4 | 179.2° | 179.7° |
C6 | C7 | C8 | H3 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.7° | 0.0° |
C6 | C7 | C8 | C11 | 175.0° | 180.0° |
C10 | C9 | C8 | C7 | 0.2° | 0.3° |
C10 | C9 | C8 | H4 | 180.0° | 179.7° |
C10 | C9 | C8 | C11 | 174.4° | 179.7° |
C7 | C8 | C9 | C11 | 174.3° | 180.0° |
C7 | C8 | C11 | C12 | 175.2° | 180.0° |
C8 | C7 | C6 | H2 | 179.7° | 180.0° |
C7 | C8 | C9 | H4 | 179.8° | 180.0° |
C7 | C8 | C11 | H6 | 4.8° | 0.1° |
C9 | C8 | C11 | C12 | 10.6° | 0.0° |
C9 | C8 | C7 | H3 | 179.3° | 180.0° |
C8 | C9 | C10 | H5 | 179.2° | 179.8° |
C9 | C8 | C11 | H6 | 169.3° | 180.0° |
C8 | C11 | C12 | H6 | 180.0° | 179.9° |
C8 | C11 | C12 | C13 | 177.3° | 180.0° |
C11 | C8 | C7 | H3 | 5.0° | 0.0° |
C11 | C8 | C9 | H4 | 5.6° | 0.0° |
C8 | C11 | C12 | H7 | 2.7° | 0.0° |
C11 | C12 | C13 | H7 | 180.0° | 180.0° |
C11 | C12 | C13 | C18 | 12.7° | 3.9° |
C11 | C12 | C13 | C14 | 173.8° | 176.5° |
C12 | C13 | C18 | C14 | 173.7° | 179.6° |
C12 | C13 | C14 | O31 | 8.5° | 0.1° |
C12 | C13 | C18 | C17 | 172.0° | 179.8° |
C12 | C13 | C14 | C15 | 173.5° | 180.0° |
C13 | C12 | C11 | H6 | 2.7° | 0.1° |
C12 | C13 | C18 | H9 | 7.9° | 0.1° |
C32 | O31 | C14 | C13 | 70.4° | 76.6° |
C32 | O31 | C14 | C15 | 107.8° | 103.4° |
O31 | C32 | H22 | H23 | 120.0° | 120.1° |
O31 | C32 | H22 | H24 | 120.0° | 119.9° |
O31 | C32 | H23 | H24 | 120.0° | 120.0° |
C18 | C13 | C14 | O31 | 178.0° | 179.7° |
C13 | C18 | C17 | H9 | 180.0° | 179.7° |
C18 | C13 | C14 | C15 | 0.1° | 0.3° |
C13 | C18 | C17 | C16 | 1.7° | 0.6° |
C13 | C18 | C17 | C19 | 177.3° | 179.7° |
C18 | C13 | C12 | H7 | 167.3° | 176.1° |
C13 | C14 | O31 | C15 | 178.1° | 179.9° |
C14 | C13 | C18 | C17 | 1.7° | 0.6° |
C13 | C14 | C15 | C16 | 1.4° | 0.0° |
C13 | C14 | C15 | C27 | 176.7° | 179.9° |
C14 | C13 | C12 | H7 | 6.2° | 3.5° |
C14 | C13 | C18 | H9 | 178.3° | 179.7° |
O31 | C14 | C15 | C16 | 179.5° | 180.0° |
O31 | C14 | C15 | C27 | 1.4° | 0.0° |
C14 | O31 | C32 | H22 | 180.0° | 68.3° |
C14 | O31 | C32 | H23 | 60.0° | 51.8° |
C14 | O31 | C32 | H24 | 60.0° | 171.8° |
C18 | C17 | C16 | C19 | 179.0° | 179.7° |
C18 | C17 | C16 | C15 | 0.0° | 0.3° |
C18 | C17 | C19 | C20 | 46.1° | 115.6° |
C18 | C17 | C19 | C26 | 135.9° | 64.8° |
C18 | C17 | C16 | H8 | 179.9° | 179.7° |
C14 | C15 | C16 | C17 | 1.5° | 0.1° |
C14 | C15 | C16 | C27 | 178.3° | 180.0° |
C14 | C15 | C27 | C30 | 57.0° | 62.9° |
C14 | C15 | C27 | C29 | 64.7° | 57.0° |
C14 | C15 | C27 | C28 | 175.9° | 177.1° |
C14 | C15 | C16 | H8 | 178.5° | 180.0° |
O21 | C20 | C19 | C17 | 6.3° | 0.0° |
O21 | C20 | C19 | N22 | 177.9° | 180.0° |
O21 | C20 | C19 | C26 | 175.8° | 179.7° |
O21 | C20 | N22 | N24 | 177.5° | 180.0° |
O21 | C20 | N22 | H10 | 2.4° | 0.0° |
C17 | C16 | C15 | H8 | 180.0° | 180.0° |
C17 | C16 | C15 | C27 | 176.8° | 179.9° |
C16 | C17 | C19 | C20 | 134.9° | 64.7° |
C16 | C17 | C19 | C26 | 43.0° | 114.9° |
C16 | C17 | C18 | H9 | 178.3° | 179.7° |
C19 | C17 | C16 | C15 | 178.9° | 179.9° |
C17 | C19 | C20 | C26 | 177.9° | 179.7° |
C17 | C19 | C20 | N22 | 175.8° | 180.0° |
C17 | C19 | C26 | C25 | 176.1° | 179.7° |
C19 | C17 | C16 | H8 | 1.1° | 0.0° |
C19 | C17 | C18 | H9 | 2.7° | 0.0° |
C17 | C19 | C26 | H12 | 4.0° | 0.1° |
C16 | C15 | C27 | C30 | 124.8° | 117.1° |
C16 | C15 | C27 | C29 | 113.4° | 123.0° |
C16 | C15 | C27 | C28 | 6.0° | 2.9° |
C15 | C27 | C30 | C29 | 123.2° | 120.0° |
C15 | C27 | C30 | C28 | 121.8° | 120.0° |
C15 | C27 | C29 | C28 | 122.4° | 120.0° |
C27 | C15 | C16 | H8 | 3.2° | 0.0° |
C15 | C27 | C28 | H13 | 180.0° | 60.0° |
C15 | C27 | C28 | H14 | 60.0° | 179.9° |
C15 | C27 | C28 | H15 | 60.0° | 60.0° |
C15 | C27 | C29 | H16 | 180.0° | 60.0° |
C15 | C27 | C29 | H17 | 60.0° | 180.0° |
C15 | C27 | C29 | H18 | 60.0° | 60.0° |
C15 | C27 | C30 | H19 | 180.0° | 46.6° |
C15 | C27 | C30 | H20 | 60.0° | 166.6° |
C15 | C27 | C30 | H21 | 60.0° | 73.5° |
C19 | C20 | N22 | N24 | 0.5° | 0.0° |
C20 | C19 | C26 | C25 | 1.8° | 0.6° |
C19 | C20 | N22 | H10 | 179.5° | 180.0° |
C20 | C19 | C26 | H12 | 178.2° | 179.7° |
N22 | C20 | C19 | C26 | 2.2° | 0.3° |
C20 | N22 | N24 | H10 | 180.0° | 180.0° |
C20 | N22 | N24 | C25 | 1.6° | 0.0° |
C30 | C27 | C29 | C28 | 115.1° | 120.1° |
C30 | C27 | C28 | H13 | 59.0° | 180.0° |
C30 | C27 | C28 | H14 | 61.0° | 60.0° |
C30 | C27 | C28 | H15 | 179.0° | 59.9° |
C30 | C27 | C29 | H16 | 57.5° | 60.0° |
C30 | C27 | C29 | H17 | 177.5° | 60.1° |
C30 | C27 | C29 | H18 | 62.5° | 179.9° |
C27 | C30 | H19 | H20 | 120.0° | 119.9° |
C27 | C30 | H19 | H21 | 120.0° | 120.1° |
C27 | C30 | H20 | H21 | 120.0° | 120.0° |
C29 | C27 | C28 | H13 | 57.7° | 60.0° |
C29 | C27 | C28 | H14 | 177.7° | 60.0° |
C29 | C27 | C28 | H15 | 62.3° | 179.9° |
C27 | C29 | H16 | H17 | 120.0° | 120.0° |
C27 | C29 | H16 | H18 | 120.0° | 120.0° |
C27 | C29 | H17 | H18 | 120.0° | 120.0° |
C29 | C27 | C30 | H19 | 56.8° | 166.6° |
C29 | C27 | C30 | H20 | 63.1° | 73.5° |
C29 | C27 | C30 | H21 | 176.8° | 46.5° |
C19 | C26 | C25 | H12 | 180.0° | 179.7° |
C19 | C26 | C25 | N24 | 0.4° | 0.6° |
C19 | C26 | C25 | H11 | 179.6° | 179.7° |
C27 | C28 | H13 | H14 | 120.0° | 120.0° |
C27 | C28 | H13 | H15 | 120.0° | 120.0° |
C27 | C28 | H14 | H15 | 120.0° | 119.9° |
C28 | C27 | C29 | H16 | 57.6° | 180.0° |
C28 | C27 | C29 | H17 | 62.4° | 60.0° |
C28 | C27 | C29 | H18 | 177.6° | 60.0° |
C28 | C27 | C30 | H19 | 58.2° | 73.3° |
C28 | C27 | C30 | H20 | 178.1° | 46.6° |
C28 | C27 | C30 | H21 | 61.8° | 166.5° |
N22 | N24 | C25 | C26 | 2.0° | 0.3° |
N22 | N24 | C25 | H11 | 178.0° | 180.0° |
C26 | C25 | N24 | H11 | 180.0° | 179.7° |
C25 | N24 | N22 | H10 | 178.4° | 180.0° |
N24 | C25 | C26 | H12 | 179.6° | 179.7° |
H2 | C6 | C7 | H3 | 0.3° | 0.0° |
H4 | C9 | C10 | H5 | 0.8° | 0.1° |
H6 | C11 | C12 | H7 | 177.3° | 179.9° |
H11 | C25 | C26 | H12 | 0.3° | 0.0° |
H13 | C28 | H14 | H15 | 120.0° | 120.1° |
H16 | C29 | H17 | H18 | 120.0° | 120.0° |
H19 | C30 | H20 | H21 | 120.0° | 120.0° |
H22 | C32 | H23 | H24 | 120.0° | 119.9° |
H25 | C33 | H26 | H27 | 120.0° | 120.0° |