83J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O09 | C14 | doub | 1.22Å | 1.17Å | |
O06 | C13 | doub | 1.21Å | 1.21Å | |
C04 | C01 | sing | 1.54Å | 1.57Å | |
C04 | N05 | sing | 1.47Å | 1.51Å | |
C14 | C12 | sing | 1.49Å | 1.59Å | |
C14 | C16 | sing | 1.46Å | 1.52Å | |
C18 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
C18 | N08 | sing | 1.35Å | 1.37Å | Aromatic |
C01 | N02 | sing | 1.47Å | 1.50Å | |
C13 | N05 | sing | 1.35Å | 1.46Å | |
C13 | C15 | sing | 1.48Å | 1.61Å | |
C12 | N02 | sing | 1.35Å | 1.41Å | |
C12 | O03 | doub | 1.21Å | 1.20Å | |
N05 | C10 | sing | 1.47Å | 1.47Å | |
C16 | C17 | sing | 1.47Å | 1.48Å | Aromatic |
N02 | C07 | sing | 1.47Å | 1.47Å | |
N08 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C07 | C10 | sing | 1.53Å | 1.56Å | |
C21 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
C21 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
C17 | C19 | doub | 1.40Å | 1.47Å | Aromatic |
C17 | C22 | sing | 1.40Å | 1.44Å | Aromatic |
C19 | C29 | sing | 1.40Å | 1.45Å | Aromatic |
C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
O11 | C22 | sing | 1.36Å | 1.37Å | |
O11 | C27 | sing | 1.43Å | 1.43Å | |
C22 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | N30 | sing | 1.40Å | 1.53Å | |
C29 | N28 | doub | 1.32Å | 1.34Å | Aromatic |
N34 | N30 | sing | 1.40Å | 1.41Å | Aromatic |
N34 | C33 | doub | 1.31Å | 1.39Å | Aromatic |
N30 | C31 | sing | 1.35Å | 1.42Å | Aromatic |
C25 | N28 | sing | 1.32Å | 1.38Å | Aromatic |
C35 | C33 | sing | 1.51Å | 1.52Å | |
C33 | N32 | sing | 1.33Å | 1.41Å | Aromatic |
C31 | N32 | doub | 1.31Å | 1.35Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.08Å | 1.08Å | |
C25 | H15 | sing | 1.08Å | 1.08Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C31 | H19 | sing | 1.08Å | 1.08Å | |
C35 | H20 | sing | 1.09Å | 1.10Å | |
C35 | H21 | sing | 1.09Å | 1.10Å | |
C35 | H22 | sing | 1.09Å | 1.10Å | |
N08 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O09 | C14 | C12 | 118.8° | 120.0° |
O09 | C14 | C16 | 121.8° | 120.0° |
O06 | C13 | N05 | 114.4° | 120.0° |
O06 | C13 | C15 | 119.4° | 120.0° |
C01 | C04 | N05 | 113.8° | 108.5° |
C04 | C01 | N02 | 112.4° | 108.7° |
C04 | C01 | H7 | 108.7° | 109.6° |
C04 | C01 | H8 | 108.7° | 109.6° |
C01 | C04 | H9 | 108.4° | 109.6° |
C01 | C04 | H10 | 108.4° | 109.6° |
C04 | N05 | C13 | 126.5° | 120.6° |
C04 | N05 | C10 | 108.7° | 118.8° |
N05 | C04 | H9 | 108.4° | 109.8° |
N05 | C04 | H10 | 108.4° | 109.6° |
C12 | C14 | C16 | 119.3° | 120.0° |
C14 | C12 | N02 | 121.0° | 120.0° |
C14 | C12 | O03 | 117.5° | 120.0° |
C14 | C16 | C18 | 127.4° | 126.9° |
C14 | C16 | C17 | 124.7° | 127.0° |
C16 | C18 | N08 | 109.8° | 109.5° |
C18 | C16 | C17 | 107.9° | 106.1° |
C16 | C18 | H13 | 125.1° | 125.2° |
C18 | N08 | C19 | 111.3° | 110.7° |
N08 | C18 | H13 | 125.1° | 125.2° |
C18 | N08 | H23 | 124.4° | 124.6° |
C01 | N02 | C12 | 123.8° | 120.6° |
C01 | N02 | C07 | 110.3° | 118.8° |
N02 | C01 | H7 | 108.7° | 109.6° |
N02 | C01 | H8 | 108.7° | 109.7° |
N05 | C13 | C15 | 126.2° | 120.0° |
C13 | N05 | C10 | 124.8° | 120.6° |
C13 | C15 | C21 | 121.6° | 120.2° |
C13 | C15 | C20 | 124.9° | 120.1° |
N02 | C12 | O03 | 121.5° | 120.0° |
C12 | N02 | C07 | 125.9° | 120.6° |
N05 | C10 | C07 | 116.9° | 108.8° |
N05 | C10 | H1 | 107.6° | 109.6° |
N05 | C10 | H2 | 107.6° | 109.6° |
C16 | C17 | C19 | 105.0° | 106.0° |
C16 | C17 | C22 | 137.1° | 135.1° |
N02 | C07 | C10 | 115.2° | 108.6° |
N02 | C07 | H11 | 108.0° | 109.6° |
N02 | C07 | H12 | 108.0° | 109.7° |
N08 | C19 | C17 | 106.1° | 107.7° |
N08 | C19 | C29 | 133.0° | 133.9° |
C19 | N08 | H23 | 124.4° | 124.6° |
C07 | C10 | H1 | 107.6° | 109.6° |
C07 | C10 | H2 | 107.6° | 109.6° |
C10 | C07 | H11 | 108.0° | 109.7° |
C10 | C07 | H12 | 108.0° | 109.7° |
C15 | C21 | C24 | 123.0° | 119.9° |
C21 | C15 | C20 | 113.5° | 119.7° |
C15 | C21 | H4 | 118.5° | 120.1° |
C21 | C24 | C26 | 121.6° | 120.2° |
C24 | C21 | H4 | 118.5° | 120.1° |
C21 | C24 | H5 | 119.2° | 120.0° |
C15 | C20 | C23 | 124.1° | 119.8° |
C15 | C20 | H3 | 117.9° | 120.1° |
C19 | C17 | C22 | 117.9° | 118.9° |
C17 | C19 | C29 | 120.9° | 118.5° |
C17 | C22 | O11 | 120.3° | 120.7° |
C17 | C22 | C25 | 116.4° | 118.6° |
C19 | C29 | N30 | 123.2° | 119.7° |
C19 | C29 | N28 | 117.9° | 120.5° |
C24 | C26 | C23 | 117.5° | 120.3° |
C26 | C24 | H5 | 119.2° | 119.9° |
C24 | C26 | H6 | 121.3° | 119.8° |
C20 | C23 | C26 | 120.3° | 120.2° |
C23 | C20 | H3 | 118.0° | 120.1° |
C20 | C23 | H14 | 119.8° | 119.9° |
C22 | O11 | C27 | 119.8° | 117.0° |
O11 | C22 | C25 | 123.3° | 120.7° |
O11 | C27 | H16 | 109.5° | 109.5° |
O11 | C27 | H17 | 109.5° | 109.5° |
O11 | C27 | H18 | 109.4° | 109.5° |
C22 | C25 | N28 | 125.2° | 121.0° |
C22 | C25 | H15 | 117.4° | 119.5° |
C23 | C26 | H6 | 121.2° | 119.9° |
C26 | C23 | H14 | 119.8° | 120.0° |
N30 | C29 | N28 | 118.9° | 119.8° |
C29 | N30 | N34 | 129.4° | 126.9° |
C29 | N30 | C31 | 125.2° | 126.8° |
C29 | N28 | C25 | 121.6° | 122.5° |
N30 | N34 | C33 | 107.3° | 106.8° |
N34 | N30 | C31 | 105.4° | 106.3° |
N34 | C33 | C35 | 127.8° | 125.5° |
N34 | C33 | N32 | 109.9° | 109.0° |
N30 | C31 | N32 | 111.5° | 108.0° |
N30 | C31 | H19 | 124.2° | 126.0° |
N28 | C25 | H15 | 117.4° | 119.5° |
C35 | C33 | N32 | 122.3° | 125.5° |
C33 | C35 | H20 | 109.5° | 109.5° |
C33 | C35 | H21 | 109.5° | 109.4° |
C33 | C35 | H22 | 109.5° | 109.5° |
C33 | N32 | C31 | 105.9° | 109.9° |
N32 | C31 | H19 | 124.3° | 126.0° |
H1 | C10 | H2 | 109.5° | 109.6° |
H7 | C01 | H8 | 109.5° | 109.6° |
H9 | C04 | H10 | 109.5° | 109.7° |
H11 | C07 | H12 | 109.5° | 109.6° |
H16 | C27 | H17 | 109.5° | 109.5° |
H16 | C27 | H18 | 109.5° | 109.4° |
H17 | C27 | H18 | 109.5° | 109.4° |
H20 | C35 | H21 | 109.4° | 109.5° |
H20 | C35 | H22 | 109.4° | 109.5° |
H21 | C35 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O09 | C14 | C12 | C16 | 178.8° | 179.9° |
O09 | C14 | C16 | C18 | 47.5° | 180.0° |
O09 | C14 | C12 | N02 | 59.9° | 8.8° |
O09 | C14 | C12 | O03 | 120.0° | 171.2° |
O09 | C14 | C16 | C17 | 132.5° | 0.1° |
O06 | C13 | N05 | C04 | 0.3° | 6.4° |
O06 | C13 | N05 | C15 | 180.0° | 180.0° |
O06 | C13 | N05 | C10 | 179.8° | 173.6° |
O06 | C13 | C15 | C21 | 12.3° | 143.6° |
O06 | C13 | C15 | C20 | 166.6° | 36.1° |
C01 | C04 | N05 | H9 | 120.6° | 119.8° |
C01 | C04 | N05 | H10 | 120.6° | 119.7° |
C04 | C01 | N02 | H7 | 120.4° | 119.8° |
C04 | C01 | N02 | H8 | 120.4° | 119.8° |
C01 | C04 | N05 | C13 | 157.7° | 124.9° |
C04 | C01 | N02 | C12 | 140.6° | 124.8° |
C01 | C04 | N05 | C10 | 22.3° | 55.1° |
C04 | C01 | N02 | C07 | 39.3° | 55.2° |
C04 | C01 | H7 | H8 | 118.6° | 120.4° |
C01 | C04 | H9 | H10 | 118.0° | 120.4° |
N05 | C04 | C01 | N02 | 63.1° | 49.3° |
C04 | N05 | C13 | C10 | 180.0° | 180.0° |
C04 | N05 | C13 | C15 | 179.7° | 173.6° |
C04 | N05 | C10 | C07 | 32.9° | 55.3° |
C04 | N05 | C10 | H1 | 88.2° | 64.5° |
C04 | N05 | C10 | H2 | 154.0° | 175.2° |
N05 | C04 | C01 | H7 | 176.5° | 169.1° |
N05 | C04 | C01 | H8 | 57.4° | 70.5° |
N05 | C04 | H9 | H10 | 118.0° | 120.5° |
C12 | C14 | C16 | C18 | 131.3° | 0.1° |
C14 | C12 | N02 | C01 | 0.0° | 7.6° |
C14 | C12 | N02 | O03 | 179.8° | 180.0° |
C12 | C14 | C16 | C17 | 48.8° | 180.0° |
C14 | C12 | N02 | C07 | 180.0° | 172.4° |
C14 | C16 | C18 | C17 | 179.9° | 180.0° |
C14 | C16 | C18 | N08 | 179.8° | 180.0° |
C16 | C14 | C12 | N02 | 121.4° | 171.2° |
C16 | C14 | C12 | O03 | 58.8° | 8.8° |
C14 | C16 | C17 | C19 | 179.8° | 180.0° |
C14 | C16 | C17 | C22 | 0.1° | 0.3° |
C14 | C16 | C18 | H13 | 0.2° | 0.0° |
C16 | C18 | N08 | H13 | 180.0° | 180.0° |
C16 | C18 | N08 | C19 | 0.0° | 0.0° |
C18 | C16 | C17 | C19 | 0.1° | 0.0° |
C18 | C16 | C17 | C22 | 179.9° | 179.7° |
C16 | C18 | N08 | H23 | 180.0° | 180.0° |
N08 | C18 | C16 | C17 | 0.1° | 0.0° |
C18 | N08 | C19 | H23 | 180.0° | 179.9° |
C18 | N08 | C19 | C17 | 0.0° | 0.0° |
C18 | N08 | C19 | C29 | 179.7° | 179.7° |
C01 | N02 | C12 | C07 | 179.9° | 180.0° |
C01 | N02 | C12 | O03 | 179.8° | 172.4° |
C01 | N02 | C07 | C10 | 14.6° | 55.2° |
N02 | C01 | H7 | H8 | 118.7° | 120.4° |
N02 | C01 | C04 | H9 | 176.3° | 169.2° |
N02 | C01 | C04 | H10 | 57.6° | 70.3° |
C01 | N02 | C07 | H11 | 106.2° | 64.6° |
C01 | N02 | C07 | H12 | 135.5° | 175.1° |
C13 | N05 | C10 | C07 | 147.1° | 124.7° |
N05 | C13 | C15 | C21 | 167.6° | 36.4° |
N05 | C13 | C15 | C20 | 13.4° | 143.9° |
C13 | N05 | C10 | H1 | 91.9° | 115.5° |
C13 | N05 | C10 | H2 | 26.0° | 4.8° |
C13 | N05 | C04 | H9 | 37.1° | 5.2° |
C13 | N05 | C04 | H10 | 81.6° | 115.4° |
C15 | C13 | N05 | C10 | 0.2° | 6.4° |
C13 | C15 | C21 | C20 | 179.0° | 179.7° |
C13 | C15 | C21 | C24 | 179.7° | 180.0° |
C13 | C15 | C20 | C23 | 179.8° | 180.0° |
C13 | C15 | C20 | H3 | 0.2° | 0.0° |
C13 | C15 | C21 | H4 | 0.3° | 0.0° |
C12 | N02 | C07 | C10 | 165.4° | 124.8° |
C12 | N02 | C01 | H7 | 20.2° | 5.0° |
C12 | N02 | C01 | H8 | 99.0° | 115.3° |
C12 | N02 | C07 | H11 | 73.8° | 115.4° |
C12 | N02 | C07 | H12 | 44.6° | 4.9° |
O03 | C12 | N02 | C07 | 0.2° | 7.6° |
N05 | C10 | C07 | N02 | 56.8° | 49.5° |
N05 | C10 | C07 | H1 | 121.1° | 119.8° |
N05 | C10 | C07 | H2 | 121.1° | 119.9° |
N05 | C10 | H1 | H2 | 116.6° | 120.4° |
C10 | N05 | C04 | H9 | 142.9° | 174.8° |
C10 | N05 | C04 | H10 | 98.3° | 64.6° |
N05 | C10 | C07 | H11 | 64.1° | 70.3° |
N05 | C10 | C07 | H12 | 177.6° | 169.4° |
C16 | C17 | C19 | N08 | 0.1° | 0.0° |
C16 | C17 | C19 | C22 | 180.0° | 179.8° |
C16 | C17 | C19 | C29 | 179.8° | 179.8° |
C16 | C17 | C22 | O11 | 0.1° | 0.3° |
C16 | C17 | C22 | C25 | 180.0° | 179.7° |
C17 | C16 | C18 | H13 | 179.9° | 180.0° |
N02 | C07 | C10 | H11 | 120.8° | 119.8° |
N02 | C07 | C10 | H12 | 120.8° | 119.9° |
N02 | C07 | C10 | H1 | 64.3° | 70.3° |
N02 | C07 | C10 | H2 | 177.8° | 169.4° |
C07 | N02 | C01 | H7 | 159.8° | 175.0° |
C07 | N02 | C01 | H8 | 81.1° | 64.7° |
N02 | C07 | H11 | H12 | 117.4° | 120.4° |
N08 | C19 | C17 | C29 | 179.7° | 179.8° |
N08 | C19 | C17 | C22 | 179.9° | 179.8° |
N08 | C19 | C29 | N30 | 0.5° | 0.3° |
N08 | C19 | C29 | N28 | 179.9° | 179.7° |
C19 | N08 | C18 | H13 | 180.0° | 180.0° |
C07 | C10 | H1 | H2 | 116.6° | 120.3° |
C10 | C07 | H11 | H12 | 117.4° | 120.4° |
C15 | C21 | C24 | H4 | 180.0° | 180.0° |
C15 | C21 | C24 | C26 | 0.3° | 0.0° |
C21 | C15 | C20 | C23 | 0.8° | 0.2° |
C21 | C15 | C20 | H3 | 179.2° | 179.8° |
C15 | C21 | C24 | H5 | 179.7° | 180.0° |
C24 | C21 | C15 | C20 | 0.7° | 0.3° |
C21 | C24 | C26 | H5 | 180.0° | 180.0° |
C21 | C24 | C26 | C23 | 0.1° | 0.3° |
C21 | C24 | C26 | H6 | 179.9° | 180.0° |
C15 | C20 | C23 | H3 | 180.0° | 180.0° |
C15 | C20 | C23 | C26 | 0.5° | 0.0° |
C20 | C15 | C21 | H4 | 179.3° | 179.8° |
C15 | C20 | C23 | H14 | 179.5° | 180.0° |
C19 | C17 | C22 | O11 | 180.0° | 180.0° |
C19 | C17 | C22 | C25 | 0.1° | 0.0° |
C17 | C19 | C29 | N30 | 179.8° | 180.0° |
C17 | C19 | C29 | N28 | 0.3° | 0.0° |
C17 | C19 | N08 | H23 | 180.0° | 179.9° |
C22 | C17 | C19 | C29 | 0.2° | 0.0° |
C17 | C22 | O11 | C25 | 179.9° | 180.0° |
C17 | C22 | O11 | C27 | 157.1° | 180.0° |
C17 | C22 | C25 | N28 | 0.0° | 0.1° |
C17 | C22 | C25 | H15 | 180.0° | 180.0° |
C19 | C29 | N30 | N28 | 179.5° | 179.9° |
C19 | C29 | N30 | N34 | 41.2° | 25.1° |
C19 | C29 | N30 | C31 | 138.4° | 155.0° |
C19 | C29 | N28 | C25 | 0.3° | 0.1° |
C29 | C19 | N08 | H23 | 0.3° | 0.2° |
C24 | C26 | C23 | C20 | 0.0° | 0.3° |
C24 | C26 | C23 | H6 | 180.0° | 179.7° |
C26 | C24 | C21 | H4 | 179.7° | 180.0° |
C24 | C26 | C23 | H14 | 180.0° | 179.8° |
C20 | C23 | C26 | H14 | 180.0° | 179.9° |
C20 | C23 | C26 | H6 | 180.0° | 180.0° |
O11 | C22 | C25 | N28 | 179.9° | 180.0° |
O11 | C22 | C25 | H15 | 0.0° | 0.0° |
C22 | O11 | C27 | H16 | 180.0° | 60.0° |
C22 | O11 | C27 | H17 | 60.0° | 60.1° |
C22 | O11 | C27 | H18 | 60.0° | 180.0° |
C27 | O11 | C22 | C25 | 22.9° | 0.0° |
O11 | C27 | H16 | H17 | 120.0° | 120.0° |
O11 | C27 | H16 | H18 | 120.0° | 120.0° |
O11 | C27 | H17 | H18 | 120.0° | 120.0° |
C22 | C25 | N28 | C29 | 0.1° | 0.1° |
C22 | C25 | N28 | H15 | 180.0° | 179.9° |
C26 | C23 | C20 | H3 | 179.6° | 180.0° |
C23 | C26 | C24 | H5 | 179.9° | 179.8° |
C29 | N30 | N34 | C31 | 179.7° | 179.9° |
C29 | N30 | N34 | C33 | 179.9° | 179.7° |
N30 | C29 | N28 | C25 | 179.8° | 180.0° |
C29 | N30 | C31 | N32 | 179.9° | 179.9° |
C29 | N30 | C31 | H19 | 0.1° | 0.3° |
N28 | C29 | N30 | N34 | 139.3° | 155.0° |
N28 | C29 | N30 | C31 | 41.1° | 24.9° |
C29 | N28 | C25 | H15 | 179.9° | 180.0° |
N30 | N34 | C33 | C35 | 180.0° | 180.0° |
N30 | N34 | C33 | N32 | 0.2° | 0.4° |
N34 | N30 | C31 | N32 | 0.2° | 0.0° |
N34 | N30 | C31 | H19 | 179.8° | 179.8° |
C33 | N34 | N30 | C31 | 0.2° | 0.2° |
N34 | C33 | C35 | N32 | 179.8° | 179.6° |
N34 | C33 | N32 | C31 | 0.0° | 0.4° |
N34 | C33 | C35 | H20 | 0.0° | 90.4° |
N34 | C33 | C35 | H21 | 120.0° | 29.5° |
N34 | C33 | C35 | H22 | 120.0° | 149.5° |
N30 | C31 | N32 | C33 | 0.1° | 0.2° |
N30 | C31 | N32 | H19 | 180.0° | 179.8° |
C35 | C33 | N32 | C31 | 179.9° | 180.0° |
C33 | C35 | H20 | H21 | 120.0° | 120.0° |
C33 | C35 | H20 | H22 | 120.0° | 120.0° |
C33 | C35 | H21 | H22 | 120.0° | 120.0° |
C33 | N32 | C31 | H19 | 179.9° | 180.0° |
N32 | C33 | C35 | H20 | 179.8° | 90.0° |
N32 | C33 | C35 | H21 | 59.8° | 150.0° |
N32 | C33 | C35 | H22 | 60.2° | 30.0° |
H1 | C10 | C07 | H11 | 174.9° | 169.9° |
H1 | C10 | C07 | H12 | 56.5° | 49.5° |
H2 | C10 | C07 | H11 | 57.0° | 49.6° |
H2 | C10 | C07 | H12 | 61.4° | 70.7° |
H3 | C20 | C23 | H14 | 0.5° | 0.1° |
H4 | C21 | C24 | H5 | 0.2° | 0.0° |
H5 | C24 | C26 | H6 | 0.1° | 0.0° |
H6 | C26 | C23 | H14 | 0.0° | 0.1° |
H7 | C01 | C04 | H9 | 55.9° | 71.0° |
H7 | C01 | C04 | H10 | 62.9° | 49.5° |
H8 | C01 | C04 | H9 | 63.3° | 49.3° |
H8 | C01 | C04 | H10 | 178.0° | 169.8° |
H13 | C18 | N08 | H23 | 0.0° | 0.1° |
H16 | C27 | H17 | H18 | 120.0° | 120.0° |
H20 | C35 | H21 | H22 | 120.0° | 120.0° |