8O7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O5 | S4 | doub | 1.42Å | 1.42Å | |
S4 | O6 | doub | 1.42Å | 1.43Å | |
S4 | N3 | sing | 1.66Å | 1.63Å | |
S4 | C7 | sing | 1.76Å | 1.61Å | |
C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
O27 | C25 | doub | 1.22Å | 1.25Å | |
N3 | C2 | sing | 1.46Å | 1.48Å | |
C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
N26 | C25 | sing | 1.35Å | 1.35Å | |
N26 | C21 | sing | 1.36Å | 1.36Å | |
C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C24 | sing | 1.41Å | 1.47Å | |
C10 | C13 | sing | 1.48Å | 1.50Å | |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
S20 | C21 | sing | 1.76Å | 1.72Å | |
S20 | C19 | sing | 1.81Å | 1.80Å | |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C21 | N22 | doub | 1.32Å | 1.37Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | N1 | sing | 1.47Å | 1.50Å | |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C19 | sing | 1.51Å | 1.53Å | |
C24 | C28 | sing | 1.51Å | 1.50Å | |
C24 | C23 | doub | 1.36Å | 1.44Å | |
C28 | C29 | sing | 1.54Å | 1.54Å | |
N22 | C23 | sing | 1.33Å | 1.35Å | |
C23 | C30 | sing | 1.51Å | 1.50Å | |
C29 | C30 | sing | 1.54Å | 1.54Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
N1 | H3 | sing | 1.01Å | 1.00Å | |
N1 | H4 | sing | 1.01Å | 1.00Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
N3 | H8 | sing | 0.97Å | 1.00Å | |
C8 | H9 | sing | 1.08Å | 1.08Å | |
C9 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C28 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
N26 | H5 | sing | 0.97Å | 1.00Å | |
C28 | H22 | sing | 1.09Å | 1.10Å | |
C29 | H23 | sing | 1.09Å | 1.10Å | |
C30 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O5 | S4 | O6 | 105.6° | 123.1° |
O5 | S4 | N3 | 107.9° | 106.4° |
O5 | S4 | C7 | 107.2° | 106.4° |
O6 | S4 | N3 | 111.6° | 106.4° |
O6 | S4 | C7 | 112.2° | 106.4° |
N3 | S4 | C7 | 112.0° | 107.2° |
S4 | N3 | C2 | 111.7° | 120.0° |
S4 | N3 | H8 | 108.9° | 120.0° |
S4 | C7 | C8 | 119.4° | 119.9° |
S4 | C7 | C12 | 123.1° | 119.9° |
C7 | C8 | C9 | 120.9° | 120.1° |
C8 | C7 | C12 | 117.5° | 120.2° |
C7 | C8 | H9 | 119.6° | 119.9° |
C8 | C9 | C10 | 121.9° | 119.9° |
C9 | C8 | H9 | 119.5° | 120.0° |
C8 | C9 | H10 | 119.1° | 120.0° |
O27 | C25 | N26 | 122.0° | 120.6° |
O27 | C25 | C24 | 121.2° | 120.5° |
N3 | C2 | C1 | 110.9° | 109.4° |
N3 | C2 | H6 | 109.1° | 109.5° |
N3 | C2 | H7 | 109.1° | 109.5° |
C2 | N3 | H8 | 108.9° | 120.0° |
C7 | C12 | C11 | 121.5° | 120.1° |
C7 | C12 | H12 | 119.3° | 120.0° |
C9 | C10 | C13 | 118.7° | 120.1° |
C9 | C10 | C11 | 117.8° | 119.7° |
C10 | C9 | H10 | 119.1° | 120.1° |
C25 | N26 | C21 | 123.6° | 119.6° |
N26 | C25 | C24 | 116.9° | 118.9° |
C25 | N26 | H5 | 118.2° | 120.2° |
N26 | C21 | S20 | 118.4° | 119.4° |
N26 | C21 | N22 | 121.3° | 121.1° |
C21 | N26 | H5 | 118.2° | 120.2° |
C12 | C11 | C10 | 120.4° | 119.9° |
C12 | C11 | H11 | 119.8° | 120.0° |
C11 | C12 | H12 | 119.2° | 119.9° |
C25 | C24 | C28 | 129.9° | 130.8° |
C25 | C24 | C23 | 117.6° | 119.0° |
C13 | C10 | C11 | 123.4° | 120.2° |
C10 | C13 | C14 | 119.6° | 120.1° |
C10 | C13 | C18 | 122.4° | 120.1° |
C10 | C11 | H11 | 119.8° | 120.1° |
C21 | S20 | C19 | 113.1° | 100.0° |
S20 | C21 | N22 | 120.2° | 119.4° |
S20 | C19 | C16 | 116.1° | 109.5° |
S20 | C19 | H17 | 107.8° | 109.5° |
S20 | C19 | H18 | 107.8° | 109.5° |
C13 | C14 | C15 | 120.6° | 119.9° |
C14 | C13 | C18 | 118.0° | 119.8° |
C13 | C14 | H13 | 119.7° | 120.1° |
C14 | C15 | C16 | 121.9° | 120.1° |
C15 | C14 | H13 | 119.7° | 120.0° |
C14 | C15 | H14 | 119.1° | 120.0° |
C13 | C18 | C17 | 121.0° | 119.9° |
C13 | C18 | H16 | 119.5° | 120.1° |
C2 | C1 | N1 | 112.4° | 109.5° |
C2 | C1 | H1 | 108.8° | 109.5° |
C2 | C1 | H2 | 108.7° | 109.5° |
C1 | C2 | H6 | 109.1° | 109.5° |
C1 | C2 | H7 | 109.1° | 109.4° |
C21 | N22 | C23 | 120.1° | 121.6° |
C15 | C16 | C17 | 117.6° | 120.2° |
C15 | C16 | C19 | 121.5° | 119.9° |
C16 | C15 | H14 | 119.0° | 119.9° |
C18 | C17 | C16 | 121.0° | 120.1° |
C18 | C17 | H15 | 119.5° | 119.9° |
C17 | C18 | H16 | 119.5° | 120.0° |
N1 | C1 | H1 | 108.7° | 109.5° |
N1 | C1 | H2 | 108.8° | 109.4° |
C1 | N1 | H3 | 109.5° | 111.0° |
C1 | N1 | H4 | 109.4° | 111.0° |
C17 | C16 | C19 | 121.0° | 119.9° |
C16 | C17 | H15 | 119.5° | 119.9° |
C16 | C19 | H17 | 107.8° | 109.5° |
C16 | C19 | H18 | 107.8° | 109.4° |
C28 | C24 | C23 | 112.5° | 110.2° |
C24 | C28 | C29 | 102.1° | 105.1° |
C24 | C28 | H19 | 111.3° | 110.3° |
C24 | C28 | H22 | 111.3° | 110.3° |
C24 | C23 | N22 | 120.5° | 119.8° |
C24 | C23 | C30 | 110.3° | 109.9° |
C28 | C29 | C30 | 111.2° | 102.1° |
C29 | C28 | H19 | 111.3° | 110.3° |
C28 | C29 | H20 | 109.0° | 110.9° |
C29 | C28 | H22 | 111.3° | 110.3° |
C28 | C29 | H23 | 109.0° | 110.9° |
N22 | C23 | C30 | 129.2° | 130.3° |
C23 | C30 | C29 | 103.1° | 105.2° |
C23 | C30 | H21 | 111.1° | 110.3° |
C23 | C30 | H24 | 111.0° | 110.3° |
C30 | C29 | H20 | 109.1° | 110.9° |
C29 | C30 | H21 | 111.1° | 110.3° |
C30 | C29 | H23 | 109.0° | 110.9° |
C29 | C30 | H24 | 111.1° | 110.3° |
H1 | C1 | H2 | 109.5° | 109.5° |
H3 | N1 | H4 | 109.5° | 111.0° |
H6 | C2 | H7 | 109.5° | 109.5° |
H17 | C19 | H18 | 109.5° | 109.5° |
H19 | C28 | H22 | 109.5° | 110.3° |
H20 | C29 | H23 | 109.5° | 110.9° |
H21 | C30 | H24 | 109.4° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | S4 | O6 | N3 | 117.0° | 122.9° |
O5 | S4 | O6 | C7 | 116.4° | 122.9° |
O5 | S4 | N3 | C7 | 117.7° | 113.5° |
O5 | S4 | C7 | C8 | 57.1° | 156.7° |
O5 | S4 | N3 | C2 | 152.9° | 178.5° |
O5 | S4 | C7 | C12 | 123.1° | 23.5° |
O5 | S4 | N3 | H8 | 86.7° | 1.4° |
O6 | S4 | N3 | C7 | 126.7° | 113.6° |
O6 | S4 | C7 | C8 | 172.6° | 23.8° |
O6 | S4 | N3 | C2 | 37.4° | 48.6° |
O6 | S4 | C7 | C12 | 7.7° | 156.4° |
O6 | S4 | N3 | H8 | 157.7° | 131.5° |
N3 | S4 | C7 | C8 | 61.1° | 89.7° |
S4 | N3 | C2 | H8 | 120.3° | 179.9° |
N3 | S4 | C7 | C12 | 118.7° | 90.0° |
S4 | N3 | C2 | C1 | 170.8° | 165.0° |
S4 | N3 | C2 | H6 | 69.0° | 45.0° |
S4 | N3 | C2 | H7 | 50.6° | 75.0° |
S4 | C7 | C8 | C12 | 179.7° | 179.7° |
S4 | C7 | C8 | C9 | 179.7° | 180.0° |
C7 | S4 | N3 | C2 | 89.3° | 65.0° |
S4 | C7 | C12 | C11 | 179.7° | 179.8° |
C7 | S4 | N3 | H8 | 31.0° | 114.9° |
S4 | C7 | C8 | H9 | 0.3° | 0.1° |
S4 | C7 | C12 | H12 | 0.3° | 0.0° |
C7 | C8 | C9 | H9 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.5° | 0.0° |
C8 | C7 | C12 | C11 | 0.0° | 0.5° |
C7 | C8 | C9 | H10 | 179.5° | 180.0° |
C8 | C7 | C12 | H12 | 180.0° | 179.7° |
C9 | C8 | C7 | C12 | 0.0° | 0.3° |
C8 | C9 | C10 | H10 | 180.0° | 180.0° |
C8 | C9 | C10 | C13 | 179.1° | 180.0° |
C8 | C9 | C10 | C11 | 1.0° | 0.1° |
O27 | C25 | N26 | C24 | 179.9° | 179.8° |
O27 | C25 | N26 | C21 | 179.7° | 179.8° |
O27 | C25 | C24 | C28 | 0.3° | 0.0° |
O27 | C25 | C24 | C23 | 180.0° | 180.0° |
O27 | C25 | N26 | H5 | 0.3° | 0.2° |
N3 | C2 | C1 | H6 | 120.2° | 120.0° |
N3 | C2 | C1 | H7 | 120.2° | 120.0° |
N3 | C2 | C1 | N1 | 177.6° | 180.0° |
N3 | C2 | C1 | H1 | 61.9° | 60.0° |
N3 | C2 | C1 | H2 | 57.2° | 60.0° |
N3 | C2 | H6 | H7 | 119.4° | 120.1° |
C7 | C12 | C11 | H12 | 180.0° | 179.8° |
C7 | C12 | C11 | C10 | 0.6° | 0.5° |
C12 | C7 | C8 | H9 | 180.0° | 179.8° |
C7 | C12 | C11 | H11 | 179.5° | 179.8° |
C9 | C10 | C11 | C12 | 1.0° | 0.3° |
C9 | C10 | C13 | C11 | 177.9° | 179.9° |
C9 | C10 | C13 | C14 | 24.8° | 0.3° |
C9 | C10 | C13 | C18 | 154.0° | 180.0° |
C10 | C9 | C8 | H9 | 179.5° | 180.0° |
C9 | C10 | C11 | H11 | 179.0° | 180.0° |
C25 | N26 | C21 | H5 | 180.0° | 179.5° |
C25 | N26 | C21 | S20 | 179.0° | 179.8° |
C25 | N26 | C21 | N22 | 0.6° | 0.5° |
N26 | C25 | C24 | C28 | 179.8° | 179.7° |
N26 | C25 | C24 | C23 | 0.0° | 0.2° |
C21 | N26 | C25 | C24 | 0.2° | 0.5° |
N26 | C21 | S20 | N22 | 179.6° | 179.7° |
N26 | C21 | S20 | C19 | 125.8° | 179.8° |
N26 | C21 | N22 | C23 | 0.7° | 0.2° |
C12 | C11 | C10 | C13 | 179.0° | 179.8° |
C12 | C11 | C10 | H11 | 180.0° | 179.7° |
C25 | C24 | C28 | C23 | 179.7° | 180.0° |
C25 | C24 | C28 | C29 | 174.9° | 163.0° |
C25 | C24 | C23 | N22 | 0.1° | 0.1° |
C25 | C24 | C23 | C30 | 180.0° | 180.0° |
C25 | C24 | C28 | H19 | 56.1° | 78.1° |
C24 | C25 | N26 | H5 | 179.8° | 180.0° |
C25 | C24 | C28 | H22 | 66.3° | 44.1° |
C10 | C13 | C14 | C18 | 178.9° | 179.7° |
C10 | C13 | C14 | C15 | 179.3° | 180.0° |
C10 | C13 | C18 | C17 | 178.9° | 179.8° |
C13 | C10 | C9 | H10 | 1.0° | 0.0° |
C13 | C10 | C11 | H11 | 1.0° | 0.1° |
C10 | C13 | C14 | H13 | 0.7° | 0.1° |
C10 | C13 | C18 | H16 | 1.1° | 0.0° |
C11 | C10 | C13 | C14 | 157.3° | 179.7° |
C11 | C10 | C13 | C18 | 23.9° | 0.1° |
C11 | C10 | C9 | H10 | 179.0° | 180.0° |
C10 | C11 | C12 | H12 | 179.5° | 179.7° |
C21 | S20 | C19 | C16 | 174.3° | 180.0° |
S20 | C21 | N22 | C23 | 178.9° | 180.0° |
C21 | S20 | C19 | H17 | 53.4° | 60.0° |
C21 | S20 | C19 | H18 | 64.7° | 60.0° |
S20 | C21 | N26 | H5 | 1.0° | 0.2° |
C19 | S20 | C21 | N22 | 53.8° | 0.0° |
S20 | C19 | C16 | C15 | 53.3° | 90.0° |
S20 | C19 | C16 | C17 | 127.2° | 90.0° |
S20 | C19 | C16 | H17 | 121.0° | 120.1° |
S20 | C19 | C16 | H18 | 120.9° | 120.0° |
S20 | C19 | H17 | H18 | 117.0° | 120.0° |
C13 | C14 | C15 | H13 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.8° | 0.0° |
C14 | C13 | C18 | C17 | 0.1° | 0.6° |
C13 | C14 | C15 | H14 | 179.1° | 180.0° |
C14 | C13 | C18 | H16 | 179.9° | 179.7° |
C15 | C14 | C13 | C18 | 0.4° | 0.3° |
C14 | C15 | C16 | H14 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.9° | 0.0° |
C14 | C15 | C16 | C19 | 179.5° | 180.0° |
C13 | C18 | C17 | H16 | 180.0° | 179.7° |
C13 | C18 | C17 | C16 | 0.2° | 0.6° |
C18 | C13 | C14 | H13 | 179.6° | 179.7° |
C13 | C18 | C17 | H15 | 179.8° | 179.6° |
C2 | C1 | N1 | H1 | 120.4° | 120.0° |
C2 | C1 | N1 | H2 | 120.4° | 120.0° |
C2 | C1 | H1 | H2 | 118.6° | 120.0° |
C2 | C1 | N1 | H3 | 180.0° | 180.0° |
C2 | C1 | N1 | H4 | 60.0° | 56.1° |
C1 | C2 | H6 | H7 | 119.3° | 120.0° |
C1 | C2 | N3 | H8 | 50.5° | 15.1° |
C21 | N22 | C23 | C24 | 0.4° | 0.0° |
C21 | N22 | C23 | C30 | 179.6° | 180.0° |
N22 | C21 | N26 | H5 | 179.4° | 179.9° |
C15 | C16 | C17 | C18 | 0.6° | 0.3° |
C15 | C16 | C17 | C19 | 179.5° | 180.0° |
C16 | C15 | C14 | H13 | 179.1° | 180.0° |
C15 | C16 | C17 | H15 | 179.4° | 179.9° |
C15 | C16 | C19 | H17 | 174.2° | 149.9° |
C15 | C16 | C19 | H18 | 67.7° | 30.0° |
C18 | C17 | C16 | H15 | 180.0° | 179.8° |
C18 | C17 | C16 | C19 | 179.9° | 179.7° |
N1 | C1 | H1 | H2 | 118.7° | 120.0° |
C1 | N1 | H3 | H4 | 120.0° | 123.9° |
N1 | C1 | C2 | H6 | 57.4° | 60.0° |
N1 | C1 | C2 | H7 | 62.1° | 60.0° |
C17 | C16 | C15 | H14 | 179.0° | 180.0° |
C16 | C17 | C18 | H16 | 179.8° | 179.7° |
C17 | C16 | C19 | H17 | 6.3° | 30.0° |
C17 | C16 | C19 | H18 | 111.8° | 150.0° |
C19 | C16 | C15 | H14 | 0.5° | 0.0° |
C19 | C16 | C17 | H15 | 0.1° | 0.1° |
C16 | C19 | H17 | H18 | 117.0° | 119.9° |
C24 | C28 | C29 | H19 | 118.8° | 118.9° |
C24 | C28 | C29 | H22 | 118.8° | 118.9° |
C28 | C24 | C23 | N22 | 179.7° | 180.0° |
C28 | C24 | C23 | C30 | 0.2° | 0.0° |
C24 | C28 | C29 | C30 | 8.7° | 26.0° |
C24 | C28 | H19 | H22 | 123.4° | 122.1° |
C24 | C28 | C29 | H20 | 111.6° | 144.1° |
C24 | C28 | C29 | H23 | 128.9° | 92.2° |
C23 | C24 | C28 | C29 | 5.4° | 17.0° |
C24 | C23 | N22 | C30 | 179.9° | 180.0° |
C24 | C23 | C30 | C29 | 5.0° | 17.0° |
C23 | C24 | C28 | H19 | 124.2° | 101.9° |
C24 | C23 | C30 | H21 | 113.9° | 136.0° |
C23 | C24 | C28 | H22 | 113.4° | 136.0° |
C24 | C23 | C30 | H24 | 124.0° | 101.9° |
C28 | C29 | C30 | C23 | 8.6° | 26.0° |
C28 | C29 | C30 | H20 | 120.3° | 118.2° |
C28 | C29 | C30 | H23 | 120.2° | 118.2° |
C29 | C28 | H19 | H22 | 123.4° | 122.2° |
C28 | C29 | H20 | H23 | 119.2° | 123.7° |
C28 | C29 | C30 | H21 | 110.4° | 144.9° |
C28 | C29 | C30 | H24 | 127.6° | 93.0° |
N22 | C23 | C30 | C29 | 175.0° | 162.9° |
N22 | C23 | C30 | H21 | 66.0° | 44.0° |
N22 | C23 | C30 | H24 | 56.0° | 78.1° |
C23 | C30 | C29 | H21 | 119.0° | 118.9° |
C23 | C30 | C29 | H24 | 119.0° | 119.0° |
C23 | C30 | C29 | H20 | 111.7° | 144.2° |
C23 | C30 | H21 | H24 | 123.0° | 122.1° |
C23 | C30 | C29 | H23 | 128.9° | 92.2° |
C30 | C29 | C28 | H19 | 127.4° | 93.0° |
C30 | C29 | H20 | H23 | 119.2° | 123.6° |
C29 | C30 | H21 | H24 | 123.0° | 122.1° |
C30 | C29 | C28 | H22 | 110.2° | 144.8° |
H1 | C1 | N1 | H3 | 59.5° | 60.0° |
H1 | C1 | N1 | H4 | 179.5° | 63.9° |
H1 | C1 | C2 | H6 | 177.9° | 180.0° |
H1 | C1 | C2 | H7 | 58.3° | 60.0° |
H2 | C1 | N1 | H3 | 59.6° | 60.0° |
H2 | C1 | N1 | H4 | 60.4° | 176.0° |
H2 | C1 | C2 | H6 | 63.0° | 60.0° |
H2 | C1 | C2 | H7 | 177.4° | 179.9° |
H6 | C2 | N3 | H8 | 170.7° | 135.0° |
H7 | C2 | N3 | H8 | 69.7° | 104.9° |
H9 | C8 | C9 | H10 | 0.5° | 0.0° |
H11 | C11 | C12 | H12 | 0.5° | 0.0° |
H13 | C14 | C15 | H14 | 0.9° | 0.0° |
H15 | C17 | C18 | H16 | 0.2° | 0.1° |
H19 | C28 | C29 | H20 | 7.2° | 25.2° |
H19 | C28 | C29 | H23 | 112.3° | 148.9° |
H20 | C29 | C30 | H21 | 129.3° | 96.9° |
H20 | C29 | C28 | H22 | 129.6° | 97.0° |
H20 | C29 | C30 | H24 | 7.3° | 25.2° |
H21 | C30 | C29 | H23 | 9.9° | 26.7° |
H22 | C28 | C29 | H23 | 10.1° | 26.7° |
H23 | C29 | C30 | H24 | 112.2° | 148.9° |