7YY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | N17 | sing | 1.47Å | 1.51Å | |
N17 | N19 | sing | 1.40Å | 1.31Å | Aromatic |
N17 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
N19 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
C20 | C15 | sing | 1.47Å | 1.37Å | Aromatic |
C20 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
C15 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
C21 | C22 | doub | 1.36Å | 1.33Å | Aromatic |
C14 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
C22 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
C22 | CL2 | sing | 1.74Å | 1.80Å | |
C13 | N12 | sing | 1.40Å | 1.37Å | |
N12 | C11 | sing | 1.37Å | 1.34Å | |
N10 | C11 | doub | 1.32Å | 1.27Å | |
N10 | C08 | sing | 1.34Å | 1.38Å | |
C11 | N24 | sing | 1.37Å | 1.40Å | |
O09 | C08 | doub | 1.22Å | 1.16Å | |
C08 | N07 | sing | 1.35Å | 1.39Å | |
N24 | C25 | sing | 1.47Å | 1.36Å | |
N24 | C35 | sing | 1.35Å | 1.51Å | |
C25 | C26 | sing | 1.51Å | 1.50Å | |
C26 | C34 | doub | 1.38Å | 1.34Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.35Å | Aromatic |
C34 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
F28 | C27 | sing | 1.35Å | 1.25Å | |
C27 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
C32 | F33 | sing | 1.35Å | 1.19Å | |
C32 | C30 | doub | 1.39Å | 1.43Å | Aromatic |
N07 | C35 | sing | 1.35Å | 1.43Å | |
N07 | C06 | sing | 1.47Å | 1.47Å | |
C35 | O36 | doub | 1.22Å | 1.17Å | |
C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | F31 | sing | 1.35Å | 1.18Å | |
N37 | C05 | doub | 1.31Å | 1.34Å | Aromatic |
N37 | N02 | sing | 1.40Å | 1.27Å | Aromatic |
C06 | C05 | sing | 1.51Å | 1.35Å | |
C01 | N02 | sing | 1.46Å | 1.52Å | |
C05 | N04 | sing | 1.33Å | 1.31Å | Aromatic |
N02 | C03 | sing | 1.35Å | 1.36Å | Aromatic |
N04 | C03 | doub | 1.31Å | 1.31Å | Aromatic |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.08Å | 1.08Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
N12 | H8 | sing | 0.97Å | 1.00Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.08Å | 1.08Å | |
C34 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | N17 | N19 | 125.3° | 125.0° |
C18 | N17 | C16 | 124.2° | 125.0° |
N17 | C18 | H10 | 109.5° | 109.5° |
N17 | C18 | H11 | 109.5° | 109.5° |
N17 | C18 | H12 | 109.4° | 109.4° |
N19 | N17 | C16 | 110.4° | 110.0° |
N17 | N19 | C20 | 106.5° | 108.9° |
N17 | C16 | C15 | 108.2° | 107.9° |
N17 | C16 | H9 | 125.9° | 126.1° |
N19 | C20 | C15 | 111.1° | 106.8° |
N19 | C20 | C21 | 131.4° | 134.5° |
C16 | C15 | C20 | 103.7° | 106.4° |
C16 | C15 | C14 | 135.7° | 134.7° |
C15 | C16 | H9 | 125.9° | 126.1° |
C15 | C20 | C21 | 117.5° | 118.6° |
C20 | C15 | C14 | 120.6° | 118.9° |
C20 | C21 | C22 | 120.1° | 119.7° |
C20 | C21 | H13 | 120.0° | 120.1° |
C15 | C14 | C13 | 123.8° | 119.5° |
C15 | C14 | H1 | 118.1° | 120.3° |
C21 | C22 | C13 | 123.9° | 121.8° |
C21 | C22 | CL2 | 118.2° | 119.1° |
C22 | C21 | H13 | 120.0° | 120.2° |
C14 | C13 | C22 | 114.1° | 121.5° |
C14 | C13 | N12 | 124.1° | 119.3° |
C13 | C14 | H1 | 118.1° | 120.2° |
C13 | C22 | CL2 | 117.9° | 119.1° |
C22 | C13 | N12 | 121.7° | 119.2° |
C13 | N12 | C11 | 123.4° | 120.0° |
C13 | N12 | H8 | 118.3° | 120.0° |
N12 | C11 | N10 | 117.6° | 119.9° |
N12 | C11 | N24 | 122.8° | 120.0° |
C11 | N12 | H8 | 118.3° | 119.9° |
C11 | N10 | C08 | 127.9° | 120.5° |
N10 | C11 | N24 | 119.5° | 120.0° |
N10 | C08 | O09 | 121.4° | 119.8° |
N10 | C08 | N07 | 118.7° | 120.5° |
C11 | N24 | C25 | 120.8° | 120.2° |
C11 | N24 | C35 | 116.8° | 119.6° |
O09 | C08 | N07 | 119.7° | 119.7° |
C08 | N07 | C35 | 117.4° | 119.9° |
C08 | N07 | C06 | 119.9° | 120.0° |
C25 | N24 | C35 | 122.2° | 120.2° |
N24 | C25 | C26 | 114.0° | 109.5° |
N24 | C25 | H14 | 108.3° | 109.4° |
N24 | C25 | H15 | 108.3° | 109.5° |
N24 | C35 | N07 | 119.2° | 119.5° |
N24 | C35 | O36 | 120.6° | 120.2° |
C25 | C26 | C34 | 122.1° | 120.0° |
C25 | C26 | C27 | 119.0° | 119.9° |
C26 | C25 | H14 | 108.4° | 109.4° |
C26 | C25 | H15 | 108.3° | 109.5° |
C34 | C26 | C27 | 119.0° | 120.1° |
C26 | C34 | C32 | 126.0° | 120.0° |
C26 | C34 | H17 | 117.0° | 120.0° |
C26 | C27 | F28 | 121.5° | 120.0° |
C26 | C27 | C29 | 119.2° | 120.0° |
C34 | C32 | F33 | 122.6° | 120.0° |
C34 | C32 | C30 | 115.5° | 120.0° |
C32 | C34 | H17 | 117.0° | 120.0° |
F28 | C27 | C29 | 119.2° | 120.0° |
C27 | C29 | C30 | 121.9° | 120.0° |
C27 | C29 | H16 | 119.0° | 120.0° |
F33 | C32 | C30 | 121.9° | 120.0° |
C32 | C30 | C29 | 118.3° | 119.9° |
C32 | C30 | F31 | 119.4° | 120.1° |
C35 | N07 | C06 | 122.6° | 120.0° |
N07 | C35 | O36 | 120.3° | 120.3° |
N07 | C06 | C05 | 118.1° | 109.5° |
N07 | C06 | H6 | 107.3° | 109.5° |
N07 | C06 | H7 | 107.3° | 109.5° |
C29 | C30 | F31 | 122.3° | 120.0° |
C30 | C29 | H16 | 119.1° | 120.0° |
C05 | N37 | N02 | 106.2° | 106.8° |
N37 | C05 | C06 | 124.3° | 125.5° |
N37 | C05 | N04 | 112.6° | 108.9° |
N37 | N02 | C01 | 125.8° | 126.9° |
N37 | N02 | C03 | 107.5° | 106.3° |
C06 | C05 | N04 | 123.0° | 125.5° |
C05 | C06 | H6 | 107.3° | 109.5° |
C05 | C06 | H7 | 107.3° | 109.5° |
C01 | N02 | C03 | 126.7° | 126.8° |
N02 | C01 | H2 | 109.5° | 109.4° |
N02 | C01 | H3 | 109.5° | 109.5° |
N02 | C01 | H4 | 109.5° | 109.5° |
C05 | N04 | C03 | 102.9° | 109.9° |
N02 | C03 | N04 | 110.7° | 108.0° |
N02 | C03 | H5 | 124.6° | 126.0° |
N04 | C03 | H5 | 124.7° | 126.0° |
H2 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H4 | 109.4° | 109.5° |
H6 | C06 | H7 | 109.5° | 109.5° |
H10 | C18 | H11 | 109.5° | 109.5° |
H10 | C18 | H12 | 109.5° | 109.5° |
H11 | C18 | H12 | 109.5° | 109.5° |
H14 | C25 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | N17 | N19 | C16 | 176.7° | 179.9° |
C18 | N17 | N19 | C20 | 179.7° | 180.0° |
C18 | N17 | C16 | C15 | 178.7° | 180.0° |
C18 | N17 | C16 | H9 | 1.3° | 0.0° |
N17 | C18 | H10 | H11 | 120.0° | 120.0° |
N17 | C18 | H10 | H12 | 120.0° | 119.9° |
N17 | C18 | H11 | H12 | 120.0° | 119.9° |
N19 | N17 | C16 | C15 | 1.9° | 0.0° |
N17 | N19 | C20 | C15 | 3.0° | 0.0° |
N17 | N19 | C20 | C21 | 178.8° | 180.0° |
N19 | N17 | C16 | H9 | 178.1° | 179.9° |
N19 | N17 | C18 | H10 | 0.0° | 89.9° |
N19 | N17 | C18 | H11 | 120.0° | 150.0° |
N19 | N17 | C18 | H12 | 120.0° | 30.0° |
C16 | N17 | N19 | C20 | 3.0° | 0.0° |
N17 | C16 | C15 | H9 | 180.0° | 179.9° |
N17 | C16 | C15 | C20 | 0.1° | 0.0° |
N17 | C16 | C15 | C14 | 179.6° | 180.0° |
C16 | N17 | C18 | H10 | 176.3° | 90.0° |
C16 | N17 | C18 | H11 | 63.7° | 30.1° |
C16 | N17 | C18 | H12 | 56.3° | 150.0° |
N19 | C20 | C15 | C16 | 1.8° | 0.0° |
N19 | C20 | C15 | C21 | 176.4° | 180.0° |
N19 | C20 | C15 | C14 | 177.8° | 180.0° |
N19 | C20 | C21 | C22 | 177.0° | 179.7° |
N19 | C20 | C21 | H13 | 2.9° | 0.1° |
C16 | C15 | C20 | C14 | 179.6° | 180.0° |
C16 | C15 | C20 | C21 | 178.2° | 180.0° |
C16 | C15 | C14 | C13 | 180.0° | 180.0° |
C16 | C15 | C14 | H1 | 0.0° | 0.0° |
C15 | C20 | C21 | C22 | 1.5° | 0.3° |
C20 | C15 | C14 | C13 | 0.5° | 0.0° |
C20 | C15 | C14 | H1 | 179.5° | 180.0° |
C20 | C15 | C16 | H9 | 180.0° | 179.9° |
C15 | C20 | C21 | H13 | 178.5° | 180.0° |
C21 | C20 | C15 | C14 | 1.4° | 0.0° |
C20 | C21 | C22 | H13 | 180.0° | 179.8° |
C20 | C21 | C22 | C13 | 0.3° | 0.6° |
C20 | C21 | C22 | CL2 | 179.2° | 180.0° |
C15 | C14 | C13 | H1 | 180.0° | 180.0° |
C15 | C14 | C13 | C22 | 2.2° | 0.3° |
C15 | C14 | C13 | N12 | 179.2° | 180.0° |
C14 | C15 | C16 | H9 | 0.4° | 0.0° |
C21 | C22 | C13 | C14 | 2.1° | 0.6° |
C21 | C22 | C13 | CL2 | 178.9° | 179.4° |
C21 | C22 | C13 | N12 | 179.2° | 179.7° |
C14 | C13 | C22 | N12 | 177.1° | 179.7° |
C14 | C13 | C22 | CL2 | 179.0° | 180.0° |
C14 | C13 | N12 | C11 | 107.5° | 35.3° |
C14 | C13 | N12 | H8 | 72.5° | 144.7° |
C22 | C13 | N12 | C11 | 69.3° | 144.4° |
C22 | C13 | C14 | H1 | 177.8° | 179.7° |
C22 | C13 | N12 | H8 | 110.7° | 35.6° |
C13 | C22 | C21 | H13 | 179.7° | 179.7° |
CL2 | C22 | C13 | N12 | 1.9° | 0.3° |
CL2 | C22 | C21 | H13 | 0.8° | 0.3° |
C13 | N12 | C11 | H8 | 180.0° | 180.0° |
C13 | N12 | C11 | N10 | 0.2° | 8.1° |
C13 | N12 | C11 | N24 | 177.4° | 172.1° |
N12 | C13 | C14 | H1 | 0.8° | 0.0° |
N12 | C11 | N10 | N24 | 177.3° | 179.8° |
N12 | C11 | N10 | C08 | 178.6° | 179.8° |
N12 | C11 | N24 | C25 | 3.5° | 0.2° |
N12 | C11 | N24 | C35 | 178.4° | 179.7° |
C11 | N10 | C08 | O09 | 179.4° | 180.0° |
C11 | N10 | C08 | N07 | 4.7° | 0.0° |
N10 | C11 | N24 | C25 | 179.3° | 180.0° |
N10 | C11 | N24 | C35 | 4.5° | 0.1° |
N10 | C11 | N12 | H8 | 179.8° | 171.8° |
C08 | N10 | C11 | N24 | 1.3° | 0.0° |
N10 | C08 | O09 | N07 | 174.6° | 180.0° |
N10 | C08 | N07 | C35 | 6.8° | 0.0° |
N10 | C08 | N07 | C06 | 176.2° | 180.0° |
C11 | N24 | C25 | C35 | 174.6° | 179.9° |
C11 | N24 | C25 | C26 | 92.4° | 81.3° |
C11 | N24 | C35 | N07 | 2.0° | 0.1° |
C11 | N24 | C35 | O36 | 179.1° | 180.0° |
N24 | C11 | N12 | H8 | 2.6° | 7.9° |
C11 | N24 | C25 | H14 | 146.9° | 38.6° |
C11 | N24 | C25 | H15 | 28.2° | 158.6° |
O09 | C08 | N07 | C35 | 178.5° | 180.0° |
O09 | C08 | N07 | C06 | 1.4° | 0.0° |
C08 | N07 | C35 | N24 | 3.6° | 0.1° |
C08 | N07 | C35 | C06 | 176.9° | 179.9° |
C08 | N07 | C35 | O36 | 175.3° | 180.0° |
C08 | N07 | C06 | C05 | 104.7° | 90.0° |
C08 | N07 | C06 | H6 | 134.1° | 150.0° |
C08 | N07 | C06 | H7 | 16.5° | 30.0° |
N24 | C25 | C26 | H14 | 120.7° | 119.9° |
N24 | C25 | C26 | H15 | 120.7° | 120.1° |
N24 | C25 | C26 | C34 | 10.0° | 104.2° |
N24 | C25 | C26 | C27 | 171.4° | 75.4° |
C25 | N24 | C35 | N07 | 176.8° | 180.0° |
C25 | N24 | C35 | O36 | 4.3° | 0.1° |
N24 | C25 | H14 | H15 | 117.9° | 120.0° |
C35 | N24 | C25 | C26 | 82.1° | 98.8° |
N24 | C35 | N07 | O36 | 179.0° | 179.9° |
N24 | C35 | N07 | C06 | 179.5° | 180.0° |
C35 | N24 | C25 | H14 | 38.5° | 141.3° |
C35 | N24 | C25 | H15 | 157.2° | 21.3° |
C25 | C26 | C34 | C27 | 178.6° | 179.6° |
C25 | C26 | C34 | C32 | 177.3° | 179.8° |
C25 | C26 | C27 | F28 | 1.2° | 0.1° |
C25 | C26 | C27 | C29 | 178.9° | 180.0° |
C26 | C25 | H14 | H15 | 118.0° | 120.0° |
C25 | C26 | C34 | H17 | 2.7° | 0.0° |
C26 | C34 | C32 | H17 | 180.0° | 179.8° |
C34 | C26 | C27 | F28 | 179.9° | 179.8° |
C34 | C26 | C27 | C29 | 2.5° | 0.3° |
C26 | C34 | C32 | F33 | 178.8° | 179.7° |
C26 | C34 | C32 | C30 | 4.5° | 0.5° |
C34 | C26 | C25 | H14 | 130.7° | 15.7° |
C34 | C26 | C25 | H15 | 110.6° | 135.7° |
C27 | C26 | C34 | C32 | 4.1° | 0.5° |
C26 | C27 | F28 | C29 | 177.7° | 179.9° |
C26 | C27 | C29 | C30 | 1.9° | 0.0° |
C27 | C26 | C25 | H14 | 50.7° | 164.7° |
C27 | C26 | C25 | H15 | 68.0° | 44.7° |
C26 | C27 | C29 | H16 | 178.1° | 179.9° |
C27 | C26 | C34 | H17 | 175.9° | 179.6° |
C34 | C32 | F33 | C30 | 176.4° | 179.8° |
C34 | C32 | C30 | C29 | 3.5° | 0.2° |
C34 | C32 | C30 | F31 | 177.5° | 179.7° |
F28 | C27 | C29 | C30 | 179.6° | 180.0° |
F28 | C27 | C29 | H16 | 0.4° | 0.0° |
C27 | C29 | C30 | C32 | 2.5° | 0.0° |
C27 | C29 | C30 | H16 | 180.0° | 180.0° |
C27 | C29 | C30 | F31 | 178.6° | 179.9° |
F33 | C32 | C30 | C29 | 179.8° | 180.0° |
F33 | C32 | C30 | F31 | 0.9° | 0.1° |
F33 | C32 | C34 | H17 | 1.2° | 0.1° |
C32 | C30 | C29 | F31 | 178.9° | 179.9° |
C32 | C30 | C29 | H16 | 177.5° | 180.0° |
C30 | C32 | C34 | H17 | 175.4° | 179.7° |
C35 | N07 | C06 | C05 | 72.2° | 90.0° |
C35 | N07 | C06 | H6 | 49.1° | 30.0° |
C35 | N07 | C06 | H7 | 166.6° | 150.0° |
C06 | N07 | C35 | O36 | 1.6° | 0.1° |
N07 | C06 | C05 | N37 | 17.9° | 89.7° |
N07 | C06 | C05 | H6 | 121.2° | 120.0° |
N07 | C06 | C05 | H7 | 121.2° | 120.0° |
N07 | C06 | C05 | N04 | 157.0° | 90.0° |
N07 | C06 | H6 | H7 | 116.1° | 120.0° |
F31 | C30 | C29 | H16 | 1.4° | 0.1° |
N37 | C05 | C06 | N04 | 174.9° | 179.7° |
C05 | N37 | N02 | C01 | 179.0° | 179.9° |
C05 | N37 | N02 | C03 | 2.9° | 0.3° |
N37 | C05 | N04 | C03 | 0.8° | 0.3° |
N37 | C05 | C06 | H6 | 139.2° | 30.2° |
N37 | C05 | C06 | H7 | 103.3° | 150.2° |
N02 | N37 | C05 | C06 | 177.8° | 179.9° |
N37 | N02 | C01 | C03 | 177.8° | 179.7° |
N02 | N37 | C05 | N04 | 2.4° | 0.4° |
N37 | N02 | C03 | N04 | 2.6° | 0.2° |
N37 | N02 | C01 | H2 | 0.0° | 90.3° |
N37 | N02 | C01 | H3 | 120.0° | 29.6° |
N37 | N02 | C01 | H4 | 120.0° | 149.7° |
N37 | N02 | C03 | H5 | 177.4° | 179.8° |
C06 | C05 | N04 | C03 | 176.2° | 180.0° |
C05 | C06 | H6 | H7 | 116.1° | 120.0° |
C01 | N02 | C03 | N04 | 179.3° | 179.9° |
N02 | C01 | H2 | H3 | 120.0° | 119.9° |
N02 | C01 | H2 | H4 | 120.0° | 120.1° |
N02 | C01 | H3 | H4 | 120.0° | 120.1° |
C01 | N02 | C03 | H5 | 0.7° | 0.1° |
C05 | N04 | C03 | N02 | 1.1° | 0.0° |
C05 | N04 | C03 | H5 | 178.9° | 180.0° |
N04 | C05 | C06 | H6 | 35.8° | 150.0° |
N04 | C05 | C06 | H7 | 81.8° | 30.0° |
N02 | C03 | N04 | H5 | 180.0° | 180.0° |
C03 | N02 | C01 | H2 | 177.7° | 90.0° |
C03 | N02 | C01 | H3 | 57.7° | 150.0° |
C03 | N02 | C01 | H4 | 62.2° | 30.0° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H10 | C18 | H11 | H12 | 120.0° | 120.1° |