8Y5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N28 | C1 | trip | 1.14Å | 1.16Å | |
C3 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | N29 | sing | 1.32Å | 1.34Å | Aromatic |
C1 | C15 | sing | 1.43Å | 1.42Å | |
O32 | S36 | doub | 1.42Å | 1.45Å | |
C5 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
N29 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
C24 | C27 | sing | 1.53Å | 1.51Å | |
C15 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
C11 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | S36 | sing | 1.81Å | 1.79Å | |
C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C21 | O34 | sing | 1.36Å | 1.39Å | |
S36 | O33 | doub | 1.42Å | 1.45Å | |
S36 | C20 | sing | 1.76Å | 1.78Å | |
C16 | C17 | sing | 1.48Å | 1.46Å | |
C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C26 | sing | 1.51Å | 1.50Å | |
C19 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
O34 | C26 | sing | 1.43Å | 1.42Å | |
C17 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
C17 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
C20 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C22 | doub | 1.34Å | 1.38Å | Aromatic |
C7 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | S35 | sing | 1.76Å | 1.72Å | Aromatic |
C22 | S35 | sing | 1.76Å | 1.73Å | Aromatic |
C22 | N30 | sing | 1.40Å | 1.38Å | |
C10 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C25 | sing | 1.51Å | 1.50Å | |
N30 | C23 | sing | 1.35Å | 1.37Å | |
C23 | C25 | sing | 1.51Å | 1.50Å | |
C23 | O31 | doub | 1.21Å | 1.22Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C24 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C4 | H16 | sing | 1.08Å | 1.08Å | |
C5 | H17 | sing | 1.08Å | 1.08Å | |
C6 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å | |
C26 | H22 | sing | 1.09Å | 1.10Å | |
N30 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N28 | C1 | C15 | 178.7° | 180.0° |
C13 | C3 | C5 | 117.6° | 119.4° |
C3 | C13 | N29 | 124.4° | 121.1° |
C13 | C3 | H2 | 121.2° | 120.3° |
C3 | C13 | H9 | 117.8° | 119.4° |
C3 | C5 | C16 | 120.2° | 118.4° |
C5 | C3 | H2 | 121.2° | 120.3° |
C3 | C5 | H17 | 119.9° | 120.8° |
C13 | N29 | C21 | 116.4° | 121.8° |
N29 | C13 | H9 | 117.8° | 119.5° |
C1 | C15 | C11 | 120.1° | 120.2° |
C1 | C15 | C4 | 118.9° | 120.1° |
O32 | S36 | C27 | 111.2° | 110.5° |
O32 | S36 | O33 | 122.5° | 121.0° |
O32 | S36 | C20 | 106.6° | 104.3° |
C5 | C16 | C21 | 117.6° | 118.9° |
C5 | C16 | C17 | 117.8° | 120.6° |
C16 | C5 | H17 | 119.9° | 120.8° |
N29 | C21 | C16 | 123.7° | 120.5° |
N29 | C21 | O34 | 119.2° | 119.7° |
C24 | C27 | S36 | 113.7° | 109.5° |
C27 | C24 | H11 | 109.5° | 109.5° |
C27 | C24 | H12 | 109.5° | 109.5° |
C27 | C24 | H13 | 109.5° | 109.5° |
C24 | C27 | H14 | 108.4° | 109.5° |
C24 | C27 | H15 | 108.4° | 109.5° |
C11 | C15 | C4 | 120.9° | 119.7° |
C15 | C11 | C19 | 119.5° | 119.9° |
C15 | C11 | H7 | 120.3° | 120.1° |
C15 | C4 | C2 | 120.0° | 119.8° |
C15 | C4 | H16 | 120.0° | 120.1° |
C11 | C19 | C26 | 121.3° | 119.9° |
C11 | C19 | C6 | 119.0° | 120.1° |
C19 | C11 | H7 | 120.3° | 120.0° |
C27 | S36 | O33 | 104.3° | 110.6° |
C27 | S36 | C20 | 104.1° | 104.5° |
S36 | C27 | H14 | 108.4° | 109.5° |
S36 | C27 | H15 | 108.4° | 109.5° |
C16 | C21 | O34 | 117.1° | 119.8° |
C21 | C16 | C17 | 124.6° | 120.6° |
C21 | O34 | C26 | 112.8° | 117.0° |
O33 | S36 | C20 | 106.6° | 104.3° |
S36 | C20 | C9 | 119.6° | 120.0° |
S36 | C20 | C10 | 119.0° | 120.1° |
C16 | C17 | C12 | 125.9° | 122.7° |
C16 | C17 | C14 | 124.4° | 122.7° |
C4 | C2 | C6 | 118.7° | 120.1° |
C4 | C2 | H1 | 120.6° | 119.9° |
C2 | C4 | H16 | 120.0° | 120.1° |
C20 | C9 | C7 | 119.2° | 120.0° |
C9 | C20 | C10 | 121.4° | 120.0° |
C20 | C9 | H5 | 120.4° | 120.0° |
C9 | C7 | C18 | 120.2° | 120.0° |
C9 | C7 | H3 | 119.9° | 120.0° |
C7 | C9 | H5 | 120.4° | 120.1° |
C26 | C19 | C6 | 119.7° | 119.9° |
C19 | C26 | O34 | 109.3° | 109.5° |
C19 | C26 | H21 | 109.5° | 109.4° |
C19 | C26 | H22 | 109.5° | 109.5° |
C19 | C6 | C2 | 121.8° | 120.3° |
C19 | C6 | H18 | 119.1° | 119.9° |
O34 | C26 | H21 | 109.5° | 109.5° |
O34 | C26 | H22 | 109.5° | 109.5° |
C12 | C17 | C14 | 109.7° | 114.6° |
C17 | C12 | C22 | 113.6° | 114.7° |
C17 | C12 | H8 | 123.2° | 122.7° |
C17 | C14 | S35 | 114.3° | 109.7° |
C17 | C14 | H10 | 122.9° | 125.2° |
C20 | C10 | C8 | 118.7° | 120.0° |
C20 | C10 | H6 | 120.6° | 120.0° |
C6 | C2 | H1 | 120.6° | 119.9° |
C2 | C6 | H18 | 119.1° | 119.8° |
C12 | C22 | S35 | 112.3° | 109.8° |
C12 | C22 | N30 | 126.0° | 125.1° |
C22 | C12 | H8 | 123.2° | 122.6° |
C7 | C18 | C8 | 119.9° | 120.0° |
C7 | C18 | C25 | 120.4° | 120.0° |
C18 | C7 | H3 | 119.9° | 120.0° |
C14 | S35 | C22 | 90.1° | 91.2° |
S35 | C14 | H10 | 122.9° | 125.1° |
S35 | C22 | N30 | 121.7° | 125.1° |
C22 | N30 | C23 | 124.1° | 120.0° |
C22 | N30 | H23 | 117.9° | 120.0° |
C10 | C8 | C18 | 120.6° | 120.0° |
C10 | C8 | H4 | 119.7° | 120.0° |
C8 | C10 | H6 | 120.7° | 120.0° |
C8 | C18 | C25 | 119.6° | 120.0° |
C18 | C8 | H4 | 119.7° | 120.0° |
C18 | C25 | C23 | 109.7° | 109.5° |
C18 | C25 | H19 | 109.4° | 109.5° |
C18 | C25 | H20 | 109.4° | 109.5° |
N30 | C23 | C25 | 110.3° | 120.0° |
N30 | C23 | O31 | 127.0° | 120.0° |
C23 | N30 | H23 | 117.9° | 119.9° |
C25 | C23 | O31 | 122.8° | 120.0° |
C23 | C25 | H19 | 109.4° | 109.5° |
C23 | C25 | H20 | 109.4° | 109.5° |
H11 | C24 | H12 | 109.5° | 109.5° |
H11 | C24 | H13 | 109.5° | 109.4° |
H12 | C24 | H13 | 109.5° | 109.4° |
H14 | C27 | H15 | 109.4° | 109.5° |
H19 | C25 | H20 | 109.5° | 109.5° |
H21 | C26 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N28 | C1 | C15 | C11 | 117.1° | 1.3° |
N28 | C1 | C15 | C4 | 62.1° | 178.7° |
C13 | C3 | C5 | H2 | 180.0° | 179.7° |
C3 | C13 | N29 | H9 | 180.0° | 180.0° |
C13 | C3 | C5 | C16 | 0.4° | 0.0° |
C3 | C13 | N29 | C21 | 0.0° | 0.0° |
C13 | C3 | C5 | H17 | 179.6° | 180.0° |
C5 | C3 | C13 | N29 | 0.0° | 0.0° |
C3 | C5 | C16 | H17 | 180.0° | 180.0° |
C3 | C5 | C16 | C21 | 0.8° | 0.0° |
C3 | C5 | C16 | C17 | 178.8° | 180.0° |
C5 | C3 | C13 | H9 | 180.0° | 179.9° |
C13 | N29 | C21 | C16 | 0.4° | 0.0° |
C13 | N29 | C21 | O34 | 179.5° | 180.0° |
N29 | C13 | C3 | H2 | 180.0° | 179.8° |
C1 | C15 | C11 | C4 | 179.2° | 180.0° |
C1 | C15 | C11 | C19 | 179.3° | 179.8° |
C1 | C15 | C4 | C2 | 179.6° | 180.0° |
C1 | C15 | C11 | H7 | 0.7° | 0.2° |
C1 | C15 | C4 | H16 | 0.4° | 0.0° |
O32 | S36 | C27 | C24 | 62.5° | 68.3° |
O32 | S36 | C27 | O33 | 133.9° | 136.7° |
O32 | S36 | C27 | C20 | 114.4° | 111.6° |
O32 | S36 | O33 | C20 | 123.0° | 116.7° |
O32 | S36 | C20 | C9 | 13.7° | 153.9° |
O32 | S36 | C20 | C10 | 167.1° | 26.0° |
O32 | S36 | C27 | H14 | 58.1° | 51.6° |
O32 | S36 | C27 | H15 | 176.8° | 171.6° |
C5 | C16 | C21 | N29 | 0.8° | 0.0° |
C5 | C16 | C21 | C17 | 179.6° | 180.0° |
C5 | C16 | C21 | O34 | 179.9° | 180.0° |
C5 | C16 | C17 | C12 | 26.5° | 50.0° |
C5 | C16 | C17 | C14 | 153.5° | 129.9° |
C16 | C5 | C3 | H2 | 179.6° | 179.8° |
N29 | C21 | C16 | O34 | 179.2° | 180.0° |
N29 | C21 | C16 | C17 | 178.8° | 180.0° |
N29 | C21 | O34 | C26 | 17.6° | 0.0° |
C21 | N29 | C13 | H9 | 180.0° | 180.0° |
C24 | C27 | S36 | H14 | 120.6° | 120.0° |
C24 | C27 | S36 | H15 | 120.7° | 120.0° |
C24 | C27 | S36 | O33 | 163.6° | 68.4° |
C24 | C27 | S36 | C20 | 51.9° | 179.9° |
C27 | C24 | H11 | H12 | 120.0° | 120.0° |
C27 | C24 | H11 | H13 | 120.0° | 120.0° |
C27 | C24 | H12 | H13 | 120.0° | 120.0° |
C24 | C27 | H14 | H15 | 118.1° | 120.0° |
C15 | C11 | C19 | H7 | 180.0° | 180.0° |
C11 | C15 | C4 | C2 | 0.4° | 0.0° |
C15 | C11 | C19 | C26 | 179.9° | 180.0° |
C15 | C11 | C19 | C6 | 0.3° | 0.5° |
C11 | C15 | C4 | H16 | 179.6° | 180.0° |
C4 | C15 | C11 | C19 | 0.1° | 0.2° |
C15 | C4 | C2 | H16 | 180.0° | 180.0° |
C15 | C4 | C2 | C6 | 0.3° | 0.1° |
C15 | C4 | C2 | H1 | 179.7° | 179.6° |
C4 | C15 | C11 | H7 | 179.9° | 179.8° |
C11 | C19 | C26 | C6 | 179.6° | 179.5° |
C11 | C19 | C26 | O34 | 51.3° | 90.0° |
C11 | C19 | C6 | C2 | 0.4° | 0.6° |
C11 | C19 | C6 | H18 | 179.6° | 179.5° |
C11 | C19 | C26 | H21 | 171.3° | 150.0° |
C11 | C19 | C26 | H22 | 68.6° | 30.1° |
C27 | S36 | O33 | C20 | 109.8° | 111.8° |
C27 | S36 | C20 | C9 | 103.9° | 90.0° |
C27 | S36 | C20 | C10 | 75.3° | 90.0° |
S36 | C27 | C24 | H11 | 180.0° | 60.0° |
S36 | C27 | C24 | H12 | 60.0° | 60.0° |
S36 | C27 | C24 | H13 | 60.0° | 180.0° |
S36 | C27 | H14 | H15 | 118.0° | 120.0° |
C16 | C21 | O34 | C26 | 163.2° | 180.0° |
C21 | C16 | C17 | C12 | 153.9° | 130.0° |
C21 | C16 | C17 | C14 | 26.0° | 50.1° |
C21 | C16 | C5 | H17 | 179.3° | 180.0° |
O34 | C21 | C16 | C17 | 0.4° | 0.0° |
C21 | O34 | C26 | C19 | 113.8° | 180.0° |
C21 | O34 | C26 | H21 | 126.2° | 60.0° |
C21 | O34 | C26 | H22 | 6.2° | 60.0° |
O33 | S36 | C20 | C9 | 146.1° | 26.1° |
O33 | S36 | C20 | C10 | 34.6° | 153.9° |
O33 | S36 | C27 | H14 | 75.8° | 171.6° |
O33 | S36 | C27 | H15 | 42.9° | 51.6° |
S36 | C20 | C9 | C10 | 179.2° | 180.0° |
S36 | C20 | C9 | C7 | 179.2° | 180.0° |
S36 | C20 | C10 | C8 | 179.6° | 179.7° |
S36 | C20 | C9 | H5 | 0.9° | 0.1° |
S36 | C20 | C10 | H6 | 0.3° | 0.3° |
C20 | S36 | C27 | H14 | 172.6° | 60.0° |
C20 | S36 | C27 | H15 | 68.7° | 60.0° |
C16 | C17 | C12 | C14 | 180.0° | 179.9° |
C16 | C17 | C12 | C22 | 179.9° | 180.0° |
C16 | C17 | C14 | S35 | 179.4° | 179.8° |
C16 | C17 | C12 | H8 | 0.1° | 0.2° |
C16 | C17 | C14 | H10 | 0.6° | 0.1° |
C17 | C16 | C5 | H17 | 1.1° | 0.0° |
C4 | C2 | C6 | C19 | 0.1° | 0.3° |
C4 | C2 | C6 | H1 | 180.0° | 179.6° |
C4 | C2 | C6 | H18 | 179.9° | 179.7° |
C20 | C9 | C7 | H5 | 180.0° | 179.9° |
C20 | C9 | C7 | C18 | 1.1° | 0.0° |
C9 | C20 | C10 | C8 | 0.4° | 0.3° |
C20 | C9 | C7 | H3 | 178.9° | 179.7° |
C9 | C20 | C10 | H6 | 179.6° | 179.8° |
C7 | C9 | C20 | C10 | 1.6° | 0.0° |
C9 | C7 | C18 | H3 | 180.0° | 179.7° |
C9 | C7 | C18 | C8 | 0.6° | 0.3° |
C9 | C7 | C18 | C25 | 177.8° | 179.7° |
C19 | C26 | O34 | H21 | 120.0° | 120.0° |
C19 | C26 | O34 | H22 | 120.0° | 120.1° |
C26 | C19 | C6 | C2 | 180.0° | 180.0° |
C26 | C19 | C11 | H7 | 0.1° | 0.1° |
C26 | C19 | C6 | H18 | 0.0° | 0.0° |
C19 | C26 | H21 | H22 | 120.1° | 119.9° |
C6 | C19 | C26 | O34 | 128.3° | 89.5° |
C19 | C6 | C2 | H18 | 180.0° | 179.9° |
C19 | C6 | C2 | H1 | 179.9° | 179.9° |
C6 | C19 | C11 | H7 | 179.7° | 179.5° |
C6 | C19 | C26 | H21 | 8.3° | 30.6° |
C6 | C19 | C26 | H22 | 111.8° | 150.5° |
O34 | C26 | H21 | H22 | 120.1° | 120.0° |
C17 | C12 | C22 | H8 | 180.0° | 179.8° |
C12 | C17 | C14 | S35 | 0.7° | 0.3° |
C17 | C12 | C22 | S35 | 0.4° | 0.2° |
C17 | C12 | C22 | N30 | 178.2° | 179.7° |
C12 | C17 | C14 | H10 | 179.3° | 179.9° |
C14 | C17 | C12 | C22 | 0.2° | 0.1° |
C17 | C14 | S35 | H10 | 180.0° | 179.6° |
C17 | C14 | S35 | C22 | 0.8° | 0.4° |
C14 | C17 | C12 | H8 | 179.9° | 179.7° |
C20 | C10 | C8 | H6 | 180.0° | 180.0° |
C20 | C10 | C8 | C18 | 1.4° | 0.6° |
C20 | C10 | C8 | H4 | 178.6° | 180.0° |
C10 | C20 | C9 | H5 | 178.4° | 179.9° |
C6 | C2 | C4 | H16 | 179.7° | 180.0° |
C12 | C22 | S35 | C14 | 0.6° | 0.3° |
C12 | C22 | S35 | N30 | 178.7° | 179.9° |
C12 | C22 | N30 | C23 | 158.8° | 180.0° |
C12 | C22 | N30 | H23 | 21.3° | 0.0° |
C7 | C18 | C8 | C10 | 1.9° | 0.6° |
C7 | C18 | C8 | C25 | 177.2° | 180.0° |
C7 | C18 | C25 | C23 | 74.1° | 90.0° |
C7 | C18 | C8 | H4 | 178.1° | 180.0° |
C18 | C7 | C9 | H5 | 178.9° | 179.9° |
C7 | C18 | C25 | H19 | 45.9° | 150.0° |
C7 | C18 | C25 | H20 | 165.9° | 30.0° |
C14 | S35 | C22 | N30 | 178.0° | 179.6° |
S35 | C22 | N30 | C23 | 22.8° | 0.0° |
S35 | C22 | C12 | H8 | 179.6° | 180.0° |
C22 | S35 | C14 | H10 | 179.2° | 180.0° |
S35 | C22 | N30 | H23 | 157.2° | 179.9° |
C22 | N30 | C23 | H23 | 180.0° | 179.9° |
C22 | N30 | C23 | C25 | 165.4° | 180.0° |
C22 | N30 | C23 | O31 | 13.9° | 0.0° |
N30 | C22 | C12 | H8 | 1.8° | 0.1° |
C10 | C8 | C18 | H4 | 180.0° | 179.4° |
C10 | C8 | C18 | C25 | 179.1° | 179.4° |
C8 | C18 | C25 | C23 | 103.1° | 90.0° |
C8 | C18 | C7 | H3 | 179.4° | 180.0° |
C18 | C8 | C10 | H6 | 178.7° | 179.5° |
C8 | C18 | C25 | H19 | 136.9° | 30.0° |
C8 | C18 | C25 | H20 | 16.9° | 150.0° |
C18 | C25 | C23 | N30 | 102.4° | 180.0° |
C18 | C25 | C23 | H19 | 120.0° | 120.0° |
C18 | C25 | C23 | H20 | 120.0° | 120.0° |
C18 | C25 | C23 | O31 | 77.0° | 0.0° |
C25 | C18 | C7 | H3 | 2.2° | 0.0° |
C25 | C18 | C8 | H4 | 0.9° | 0.0° |
C18 | C25 | H19 | H20 | 119.9° | 120.0° |
N30 | C23 | C25 | O31 | 179.4° | 180.0° |
N30 | C23 | C25 | H19 | 17.6° | 60.0° |
N30 | C23 | C25 | H20 | 137.6° | 60.0° |
C23 | C25 | H19 | H20 | 120.0° | 120.0° |
C25 | C23 | N30 | H23 | 14.6° | 0.1° |
O31 | C23 | C25 | H19 | 163.0° | 120.0° |
O31 | C23 | C25 | H20 | 43.0° | 120.0° |
O31 | C23 | N30 | H23 | 166.0° | 180.0° |
H1 | C2 | C4 | H16 | 0.3° | 0.4° |
H1 | C2 | C6 | H18 | 0.1° | 0.1° |
H2 | C3 | C13 | H9 | 0.0° | 0.2° |
H2 | C3 | C5 | H17 | 0.3° | 0.3° |
H3 | C7 | C9 | H5 | 1.1° | 0.2° |
H4 | C8 | C10 | H6 | 1.3° | 0.1° |
H11 | C24 | H12 | H13 | 120.0° | 119.9° |
H11 | C24 | C27 | H14 | 59.3° | 60.0° |
H11 | C24 | C27 | H15 | 59.4° | 180.0° |
H12 | C24 | C27 | H14 | 60.7° | 180.0° |
H12 | C24 | C27 | H15 | 179.4° | 60.0° |
H13 | C24 | C27 | H14 | 179.4° | 60.0° |
H13 | C24 | C27 | H15 | 60.7° | 60.0° |