07H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | O5 | sing | 1.36Å | 1.36Å | |
C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
C4 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
O5 | C9 | sing | 1.43Å | 1.43Å | |
C1 | C3 | sing | 1.48Å | 1.48Å | |
C9 | C7 | sing | 1.51Å | 1.51Å | |
C3 | C7 | doub | 1.33Å | 1.34Å | |
C7 | C26 | sing | 1.51Å | 1.51Å | |
C26 | N23 | sing | 1.47Å | 1.47Å | |
N23 | C24 | sing | 1.47Å | 1.48Å | |
N23 | C22 | sing | 1.47Å | 1.47Å | |
C24 | C25 | sing | 1.53Å | 1.54Å | |
C22 | C21 | sing | 1.53Å | 1.53Å | |
C25 | N19 | sing | 1.47Å | 1.48Å | |
C21 | N19 | sing | 1.47Å | 1.48Å | |
N19 | C18 | sing | 1.35Å | 1.36Å | |
C18 | C14 | sing | 1.48Å | 1.48Å | |
C18 | O20 | doub | 1.22Å | 1.21Å | |
C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C17 | sing | 1.48Å | 1.49Å | |
C17 | N27 | sing | 1.36Å | 1.32Å | Aromatic |
C17 | C30 | doub | 1.37Å | 1.41Å | Aromatic |
N27 | N28 | sing | 1.40Å | 1.41Å | Aromatic |
C30 | C29 | sing | 1.40Å | 1.35Å | Aromatic |
N28 | C29 | doub | 1.31Å | 1.35Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C13 | H19 | sing | 1.08Å | 1.08Å | |
C12 | H20 | sing | 1.08Å | 1.08Å | |
C11 | H21 | sing | 1.08Å | 1.08Å | |
C16 | H22 | sing | 1.08Å | 1.08Å | |
N27 | H23 | sing | 0.97Å | 1.00Å | |
C29 | H24 | sing | 1.08Å | 1.08Å | |
C30 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C10 | C8 | 120.8° | 120.5° |
C10 | C6 | C2 | 120.1° | 119.8° |
C6 | C10 | H3 | 119.6° | 119.7° |
C10 | C6 | H4 | 119.9° | 120.1° |
C10 | C8 | C4 | 119.9° | 120.3° |
C10 | C8 | H2 | 120.0° | 119.9° |
C8 | C10 | H3 | 119.6° | 119.7° |
C6 | C2 | O5 | 120.0° | 121.3° |
C6 | C2 | C1 | 118.8° | 119.7° |
C2 | C6 | H4 | 119.9° | 120.1° |
C8 | C4 | C1 | 119.6° | 119.6° |
C8 | C4 | H1 | 120.2° | 120.3° |
C4 | C8 | H2 | 120.0° | 119.8° |
O5 | C2 | C1 | 121.3° | 119.0° |
C2 | O5 | C9 | 112.4° | 117.4° |
C2 | C1 | C4 | 120.7° | 120.0° |
C2 | C1 | C3 | 118.5° | 118.4° |
C4 | C1 | C3 | 120.7° | 121.6° |
C1 | C4 | H1 | 120.2° | 120.2° |
O5 | C9 | C7 | 113.9° | 110.7° |
O5 | C9 | H5 | 108.0° | 109.3° |
O5 | C9 | H6 | 108.0° | 109.2° |
C1 | C3 | C7 | 117.0° | 118.3° |
C1 | C3 | H7 | 121.5° | 120.9° |
C9 | C7 | C3 | 119.1° | 120.1° |
C9 | C7 | C26 | 120.9° | 119.9° |
C7 | C9 | H5 | 108.0° | 109.2° |
C7 | C9 | H6 | 108.0° | 109.2° |
C3 | C7 | C26 | 120.1° | 119.9° |
C7 | C3 | H7 | 121.5° | 120.8° |
C7 | C26 | N23 | 111.8° | 109.5° |
C7 | C26 | H8 | 108.7° | 109.5° |
C7 | C26 | H9 | 108.7° | 109.5° |
C26 | N23 | C24 | 108.3° | 111.0° |
C26 | N23 | C22 | 105.7° | 111.0° |
N23 | C26 | H8 | 108.7° | 109.5° |
N23 | C26 | H9 | 108.7° | 109.4° |
C24 | N23 | C22 | 108.2° | 111.2° |
N23 | C24 | C25 | 110.4° | 109.3° |
N23 | C24 | H17 | 109.2° | 109.5° |
N23 | C24 | H18 | 109.2° | 109.4° |
N23 | C22 | C21 | 109.8° | 109.4° |
N23 | C22 | H11 | 109.3° | 109.5° |
N23 | C22 | H12 | 109.4° | 109.5° |
C24 | C25 | N19 | 108.8° | 108.5° |
C24 | C25 | H15 | 109.7° | 109.6° |
C24 | C25 | H16 | 109.7° | 109.8° |
C25 | C24 | H17 | 109.2° | 109.6° |
C25 | C24 | H18 | 109.2° | 109.5° |
C22 | C21 | N19 | 108.6° | 108.6° |
C21 | C22 | H11 | 109.4° | 109.5° |
C21 | C22 | H12 | 109.3° | 109.5° |
C22 | C21 | H13 | 109.8° | 109.6° |
C22 | C21 | H14 | 109.8° | 109.7° |
C25 | N19 | C21 | 116.8° | 118.2° |
C25 | N19 | C18 | 122.0° | 120.8° |
N19 | C25 | H15 | 109.7° | 109.6° |
N19 | C25 | H16 | 109.7° | 109.6° |
C21 | N19 | C18 | 121.2° | 120.9° |
N19 | C21 | H13 | 109.8° | 109.6° |
N19 | C21 | H14 | 109.8° | 109.6° |
N19 | C18 | C14 | 121.8° | 120.0° |
N19 | C18 | O20 | 120.4° | 120.0° |
C14 | C18 | O20 | 117.7° | 120.0° |
C18 | C14 | C13 | 122.4° | 120.1° |
C18 | C14 | C16 | 117.9° | 120.1° |
C14 | C13 | C12 | 119.8° | 120.1° |
C13 | C14 | C16 | 119.7° | 119.9° |
C14 | C13 | H19 | 120.1° | 119.9° |
C13 | C12 | C11 | 120.6° | 120.3° |
C12 | C13 | H19 | 120.1° | 120.0° |
C13 | C12 | H20 | 119.7° | 119.8° |
C14 | C16 | C15 | 120.3° | 119.7° |
C14 | C16 | H22 | 119.8° | 120.2° |
C12 | C11 | C15 | 119.9° | 120.2° |
C11 | C12 | H20 | 119.7° | 119.9° |
C12 | C11 | H21 | 120.1° | 119.9° |
C16 | C15 | C11 | 119.8° | 119.9° |
C16 | C15 | C17 | 117.9° | 120.1° |
C15 | C16 | H22 | 119.8° | 120.1° |
C11 | C15 | C17 | 122.4° | 120.1° |
C15 | C11 | H21 | 120.1° | 119.9° |
C15 | C17 | N27 | 127.1° | 126.3° |
C15 | C17 | C30 | 125.2° | 126.3° |
N27 | C17 | C30 | 107.7° | 107.4° |
C17 | N27 | N28 | 108.0° | 107.7° |
C17 | N27 | H23 | 126.0° | 126.2° |
C17 | C30 | C29 | 108.2° | 107.8° |
C17 | C30 | H25 | 125.9° | 126.1° |
N27 | N28 | C29 | 108.4° | 108.6° |
N28 | N27 | H23 | 126.0° | 126.2° |
C30 | C29 | N28 | 107.6° | 108.6° |
C30 | C29 | H24 | 126.2° | 125.7° |
C29 | C30 | H25 | 125.9° | 126.1° |
N28 | C29 | H24 | 126.2° | 125.7° |
H5 | C9 | H6 | 110.9° | 109.2° |
H8 | C26 | H9 | 110.2° | 109.5° |
H11 | C22 | H12 | 109.6° | 109.5° |
H13 | C21 | H14 | 109.1° | 109.8° |
H15 | C25 | H16 | 109.3° | 109.7° |
H17 | C24 | H18 | 109.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C10 | C8 | H3 | 180.0° | 180.0° |
C10 | C6 | C2 | H4 | 180.0° | 180.0° |
C6 | C10 | C8 | C4 | 0.2° | 0.5° |
C10 | C6 | C2 | O5 | 179.9° | 178.7° |
C10 | C6 | C2 | C1 | 1.0° | 0.8° |
C6 | C10 | C8 | H2 | 179.8° | 179.4° |
C8 | C10 | C6 | C2 | 0.2° | 0.3° |
C10 | C8 | C4 | H2 | 180.0° | 180.0° |
C10 | C8 | C4 | C1 | 0.3° | 0.4° |
C10 | C8 | C4 | H1 | 179.7° | 179.5° |
C8 | C10 | C6 | H4 | 179.8° | 179.7° |
C6 | C2 | O5 | C1 | 178.8° | 179.5° |
C6 | C2 | C1 | C4 | 1.4° | 1.8° |
C6 | C2 | O5 | C9 | 146.6° | 147.0° |
C6 | C2 | C1 | C3 | 179.2° | 179.4° |
C2 | C6 | C10 | H3 | 179.8° | 179.7° |
C8 | C4 | C1 | C2 | 1.1° | 1.6° |
C8 | C4 | C1 | H1 | 180.0° | 179.9° |
C8 | C4 | C1 | C3 | 178.8° | 179.6° |
C4 | C8 | C10 | H3 | 179.8° | 179.5° |
O5 | C2 | C1 | C4 | 179.7° | 177.7° |
O5 | C2 | C1 | C3 | 1.9° | 1.1° |
C2 | O5 | C9 | C7 | 48.8° | 47.0° |
O5 | C2 | C6 | H4 | 0.1° | 1.4° |
C2 | O5 | C9 | H5 | 168.8° | 167.3° |
C2 | O5 | C9 | H6 | 71.2° | 73.3° |
C2 | C1 | C4 | C3 | 177.7° | 178.8° |
C1 | C2 | O5 | C9 | 34.6° | 33.4° |
C2 | C1 | C3 | C7 | 16.1° | 14.6° |
C2 | C1 | C4 | H1 | 178.9° | 178.3° |
C1 | C2 | C6 | H4 | 179.0° | 179.1° |
C2 | C1 | C3 | H7 | 163.9° | 165.4° |
C4 | C1 | C3 | C7 | 161.7° | 166.6° |
C1 | C4 | C8 | H2 | 179.8° | 179.6° |
C4 | C1 | C3 | H7 | 18.3° | 13.4° |
O5 | C9 | C7 | H5 | 120.0° | 120.4° |
O5 | C9 | C7 | H6 | 120.0° | 120.3° |
O5 | C9 | C7 | C3 | 32.4° | 30.9° |
O5 | C9 | C7 | C26 | 148.2° | 149.2° |
O5 | C9 | H5 | H6 | 118.2° | 119.4° |
C1 | C3 | C7 | C9 | 0.2° | 1.5° |
C1 | C3 | C7 | H7 | 180.0° | 180.0° |
C1 | C3 | C7 | C26 | 179.2° | 178.5° |
C3 | C1 | C4 | H1 | 1.2° | 0.5° |
C9 | C7 | C3 | C26 | 179.4° | 179.9° |
C9 | C7 | C26 | N23 | 68.7° | 83.9° |
C7 | C9 | H5 | H6 | 118.2° | 119.4° |
C9 | C7 | C3 | H7 | 179.8° | 178.4° |
C9 | C7 | C26 | H8 | 51.3° | 156.0° |
C9 | C7 | C26 | H9 | 171.3° | 36.1° |
C3 | C7 | C26 | N23 | 111.9° | 96.0° |
C3 | C7 | C9 | H5 | 152.4° | 151.2° |
C3 | C7 | C9 | H6 | 87.6° | 89.4° |
C3 | C7 | C26 | H8 | 128.1° | 24.0° |
C3 | C7 | C26 | H9 | 8.2° | 144.0° |
C7 | C26 | N23 | H8 | 120.0° | 120.0° |
C7 | C26 | N23 | H9 | 120.0° | 120.0° |
C7 | C26 | N23 | C24 | 64.4° | 164.1° |
C7 | C26 | N23 | C22 | 179.8° | 71.6° |
C26 | C7 | C9 | H5 | 28.2° | 28.8° |
C26 | C7 | C9 | H6 | 91.8° | 90.5° |
C26 | C7 | C3 | H7 | 0.8° | 1.5° |
C7 | C26 | H8 | H9 | 119.0° | 120.0° |
C26 | N23 | C24 | C22 | 114.1° | 124.1° |
C26 | N23 | C24 | C25 | 178.1° | 172.8° |
C26 | N23 | C22 | C21 | 179.2° | 172.8° |
N23 | C26 | H8 | H9 | 119.0° | 120.0° |
C26 | N23 | C22 | H11 | 59.2° | 52.8° |
C26 | N23 | C22 | H12 | 60.8° | 67.3° |
C26 | N23 | C24 | H17 | 58.1° | 67.2° |
C26 | N23 | C24 | H18 | 61.9° | 52.8° |
N23 | C24 | C25 | H17 | 120.0° | 120.0° |
N23 | C24 | C25 | H18 | 120.0° | 119.9° |
C24 | N23 | C22 | C21 | 65.0° | 63.1° |
N23 | C24 | C25 | N19 | 54.9° | 53.8° |
C24 | N23 | C26 | H8 | 175.6° | 75.8° |
C24 | N23 | C26 | H9 | 55.6° | 44.1° |
C24 | N23 | C22 | H11 | 175.1° | 176.9° |
C24 | N23 | C22 | H12 | 55.1° | 56.9° |
N23 | C24 | C25 | H15 | 174.8° | 65.9° |
N23 | C24 | C25 | H16 | 65.1° | 173.6° |
N23 | C24 | H17 | H18 | 119.7° | 120.0° |
C22 | N23 | C24 | C25 | 64.0° | 63.1° |
N23 | C22 | C21 | H11 | 120.0° | 120.0° |
N23 | C22 | C21 | H12 | 120.0° | 120.0° |
N23 | C22 | C21 | N19 | 56.9° | 53.8° |
C22 | N23 | C26 | H8 | 59.8° | 48.4° |
C22 | N23 | C26 | H9 | 60.2° | 168.4° |
N23 | C22 | H11 | H12 | 119.9° | 120.1° |
N23 | C22 | C21 | H13 | 63.1° | 65.8° |
N23 | C22 | C21 | H14 | 176.9° | 173.5° |
C22 | N23 | C24 | H17 | 56.0° | 56.9° |
C22 | N23 | C24 | H18 | 176.0° | 176.9° |
C24 | C25 | N19 | H15 | 120.0° | 119.7° |
C24 | C25 | N19 | H16 | 120.0° | 119.9° |
C24 | C25 | N19 | C21 | 50.1° | 51.2° |
C24 | C25 | N19 | C18 | 129.2° | 128.8° |
C24 | C25 | H15 | H16 | 120.3° | 120.6° |
C25 | C24 | H17 | H18 | 119.6° | 120.1° |
C22 | C21 | N19 | C25 | 51.2° | 51.1° |
C22 | C21 | N19 | H13 | 120.0° | 119.7° |
C22 | C21 | N19 | H14 | 120.0° | 119.8° |
C22 | C21 | N19 | C18 | 128.1° | 128.8° |
C21 | C22 | H11 | H12 | 119.8° | 120.0° |
C22 | C21 | H13 | H14 | 120.3° | 120.6° |
C25 | N19 | C21 | C18 | 179.3° | 179.9° |
C25 | N19 | C18 | C14 | 1.9° | 5.4° |
C25 | N19 | C18 | O20 | 179.0° | 174.7° |
C25 | N19 | C21 | H13 | 68.8° | 68.5° |
C25 | N19 | C21 | H14 | 171.2° | 170.9° |
N19 | C25 | H15 | H16 | 120.3° | 120.4° |
N19 | C25 | C24 | H17 | 65.2° | 66.1° |
N19 | C25 | C24 | H18 | 174.9° | 173.8° |
C21 | N19 | C18 | C14 | 178.8° | 174.7° |
C21 | N19 | C18 | O20 | 1.8° | 5.3° |
N19 | C21 | C22 | H11 | 176.9° | 173.8° |
N19 | C21 | C22 | H12 | 63.1° | 66.2° |
N19 | C21 | H13 | H14 | 120.3° | 120.4° |
C21 | N19 | C25 | H15 | 170.1° | 68.5° |
C21 | N19 | C25 | H16 | 69.9° | 171.0° |
N19 | C18 | C14 | O20 | 177.1° | 180.0° |
N19 | C18 | C14 | C13 | 79.5° | 32.9° |
N19 | C18 | C14 | C16 | 99.9° | 147.3° |
C18 | N19 | C21 | H13 | 111.9° | 111.5° |
C18 | N19 | C21 | H14 | 8.1° | 9.0° |
C18 | N19 | C25 | H15 | 9.2° | 111.5° |
C18 | N19 | C25 | H16 | 110.8° | 8.9° |
C18 | C14 | C13 | C16 | 179.4° | 179.8° |
C18 | C14 | C13 | C12 | 179.5° | 179.9° |
C18 | C14 | C16 | C15 | 179.6° | 179.7° |
C18 | C14 | C13 | H19 | 0.5° | 0.0° |
C18 | C14 | C16 | H22 | 0.4° | 0.1° |
O20 | C18 | C14 | C13 | 103.3° | 147.0° |
O20 | C18 | C14 | C16 | 77.3° | 32.8° |
C14 | C13 | C12 | H19 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.5° | 0.0° |
C13 | C14 | C16 | C15 | 1.0° | 0.5° |
C14 | C13 | C12 | H20 | 179.5° | 179.9° |
C13 | C14 | C16 | H22 | 179.0° | 179.7° |
C12 | C13 | C14 | C16 | 0.1° | 0.3° |
C13 | C12 | C11 | H20 | 180.0° | 180.0° |
C13 | C12 | C11 | C15 | 0.2° | 0.1° |
C13 | C12 | C11 | H21 | 179.8° | 180.0° |
C14 | C16 | C15 | H22 | 180.0° | 179.7° |
C14 | C16 | C15 | C11 | 1.3° | 0.6° |
C14 | C16 | C15 | C17 | 178.9° | 179.8° |
C16 | C14 | C13 | H19 | 179.8° | 179.8° |
C12 | C11 | C15 | C16 | 0.7° | 0.4° |
C12 | C11 | C15 | H21 | 180.0° | 179.9° |
C12 | C11 | C15 | C17 | 179.5° | 180.0° |
C11 | C12 | C13 | H19 | 179.6° | 180.0° |
C16 | C15 | C11 | C17 | 179.8° | 179.6° |
C16 | C15 | C17 | N27 | 152.8° | 0.4° |
C16 | C15 | C17 | C30 | 26.6° | 180.0° |
C16 | C15 | C11 | H21 | 179.3° | 179.8° |
C11 | C15 | C17 | N27 | 27.0° | 180.0° |
C11 | C15 | C17 | C30 | 153.6° | 0.4° |
C15 | C11 | C12 | H20 | 179.8° | 179.9° |
C11 | C15 | C16 | H22 | 178.7° | 179.7° |
C15 | C17 | N27 | C30 | 179.5° | 179.7° |
C15 | C17 | N27 | N28 | 178.5° | 179.9° |
C15 | C17 | C30 | C29 | 178.8° | 180.0° |
C17 | C15 | C11 | H21 | 0.5° | 0.1° |
C17 | C15 | C16 | H22 | 1.1° | 0.1° |
C15 | C17 | N27 | H23 | 1.5° | 0.1° |
C15 | C17 | C30 | H25 | 1.2° | 0.0° |
C17 | N27 | N28 | H23 | 180.0° | 180.0° |
N27 | C17 | C30 | C29 | 0.7° | 0.4° |
C17 | N27 | N28 | C29 | 0.9° | 0.0° |
N27 | C17 | C30 | H25 | 179.3° | 179.7° |
C30 | C17 | N27 | N28 | 1.0° | 0.2° |
C17 | C30 | C29 | H25 | 180.0° | 180.0° |
C17 | C30 | C29 | N28 | 0.1° | 0.4° |
C30 | C17 | N27 | H23 | 179.0° | 179.7° |
C17 | C30 | C29 | H24 | 179.9° | 179.8° |
N27 | N28 | C29 | C30 | 0.5° | 0.2° |
N27 | N28 | C29 | H24 | 179.5° | 180.0° |
C30 | C29 | N28 | H24 | 180.0° | 179.8° |
C29 | N28 | N27 | H23 | 179.1° | 180.0° |
N28 | C29 | C30 | H25 | 179.9° | 179.7° |
H1 | C4 | C8 | H2 | 0.2° | 0.5° |
H2 | C8 | C10 | H3 | 0.2° | 0.5° |
H3 | C10 | C6 | H4 | 0.2° | 0.2° |
H11 | C22 | C21 | H13 | 56.9° | 54.2° |
H11 | C22 | C21 | H14 | 63.1° | 66.5° |
H12 | C22 | C21 | H13 | 176.9° | 174.2° |
H12 | C22 | C21 | H14 | 56.9° | 53.5° |
H15 | C25 | C24 | H17 | 54.8° | 174.1° |
H15 | C25 | C24 | H18 | 65.1° | 54.0° |
H16 | C25 | C24 | H17 | 174.8° | 53.6° |
H16 | C25 | C24 | H18 | 54.9° | 66.5° |
H19 | C13 | C12 | H20 | 0.4° | 0.0° |
H20 | C12 | C11 | H21 | 0.2° | 0.0° |
H24 | C29 | C30 | H25 | 0.2° | 0.1° |