8A5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C05 | C04 | doub | 1.38Å | 1.32Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
C01 | O02 | sing | 1.43Å | 1.46Å | |
C13 | C12 | sing | 1.53Å | 1.56Å | |
C13 | N08 | sing | 1.47Å | 1.40Å | |
C07 | N08 | sing | 1.47Å | 1.33Å | |
C07 | C06 | sing | 1.51Å | 1.58Å | |
C12 | O11 | sing | 1.43Å | 1.40Å | |
N08 | C09 | sing | 1.47Å | 1.41Å | |
C06 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
C03 | O02 | sing | 1.36Å | 1.39Å | |
C03 | C15 | doub | 1.39Å | 1.34Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.38Å | |
O11 | C10 | sing | 1.43Å | 1.39Å | |
C09 | C10 | sing | 1.53Å | 1.55Å | |
O16 | C17 | sing | 1.43Å | 1.45Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.08Å | 1.08Å | |
C05 | H12 | sing | 1.08Å | 1.08Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H16 | sing | 1.09Å | 1.10Å | |
C09 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C05 | C06 | 120.9° | 120.2° |
C05 | C04 | C03 | 120.1° | 120.0° |
C05 | C04 | H11 | 119.9° | 120.0° |
C04 | C05 | H12 | 119.6° | 119.9° |
C05 | C06 | C07 | 119.7° | 119.9° |
C05 | C06 | C14 | 119.2° | 120.1° |
C06 | C05 | H12 | 119.6° | 119.9° |
C04 | C03 | O02 | 123.8° | 120.0° |
C04 | C03 | C15 | 119.6° | 119.9° |
C03 | C04 | H11 | 120.0° | 120.0° |
C01 | O02 | C03 | 119.9° | 117.0° |
O02 | C01 | H8 | 109.5° | 109.5° |
O02 | C01 | H9 | 109.4° | 109.4° |
O02 | C01 | H10 | 109.5° | 109.5° |
C12 | C13 | N08 | 113.6° | 109.3° |
C13 | C12 | O11 | 113.6° | 109.3° |
C12 | C13 | H3 | 108.4° | 109.5° |
C12 | C13 | H4 | 108.4° | 109.5° |
C13 | C12 | H18 | 108.4° | 109.6° |
C13 | C12 | H19 | 108.4° | 109.6° |
C13 | N08 | C07 | 110.5° | 111.0° |
C13 | N08 | C09 | 116.2° | 110.7° |
N08 | C13 | H3 | 108.5° | 109.6° |
N08 | C13 | H4 | 108.4° | 109.5° |
N08 | C07 | C06 | 113.6° | 109.5° |
C07 | N08 | C09 | 111.7° | 111.1° |
N08 | C07 | H13 | 108.5° | 109.5° |
N08 | C07 | H14 | 108.4° | 109.4° |
C07 | C06 | C14 | 121.1° | 120.0° |
C06 | C07 | H13 | 108.4° | 109.5° |
C06 | C07 | H14 | 108.4° | 109.5° |
C12 | O11 | C10 | 116.4° | 113.7° |
O11 | C12 | H18 | 108.4° | 109.4° |
O11 | C12 | H19 | 108.4° | 109.5° |
N08 | C09 | C10 | 114.9° | 109.3° |
N08 | C09 | H16 | 108.1° | 109.5° |
N08 | C09 | H17 | 108.1° | 109.5° |
C06 | C14 | C15 | 120.1° | 120.0° |
C06 | C14 | H20 | 120.0° | 120.0° |
O02 | C03 | C15 | 116.6° | 120.1° |
C03 | C15 | C14 | 120.1° | 119.8° |
C03 | C15 | O16 | 115.5° | 120.1° |
C14 | C15 | O16 | 124.3° | 120.1° |
C15 | C14 | H20 | 120.0° | 120.0° |
C15 | O16 | C17 | 120.2° | 116.9° |
O11 | C10 | C09 | 112.7° | 109.3° |
O11 | C10 | H1 | 108.6° | 109.5° |
O11 | C10 | H2 | 108.6° | 109.4° |
C09 | C10 | H1 | 108.6° | 109.5° |
C09 | C10 | H2 | 108.7° | 109.5° |
C10 | C09 | H16 | 108.1° | 109.5° |
C10 | C09 | H17 | 108.1° | 109.5° |
O16 | C17 | H5 | 109.5° | 109.5° |
O16 | C17 | H6 | 109.5° | 109.5° |
O16 | C17 | H7 | 109.5° | 109.5° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.5° |
H5 | C17 | H6 | 109.4° | 109.4° |
H5 | C17 | H7 | 109.5° | 109.5° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C01 | H9 | 109.5° | 109.5° |
H8 | C01 | H10 | 109.5° | 109.5° |
H9 | C01 | H10 | 109.5° | 109.5° |
H13 | C07 | H14 | 109.5° | 109.5° |
H16 | C09 | H17 | 109.5° | 109.6° |
H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C05 | C06 | H12 | 180.0° | 180.0° |
C05 | C04 | C03 | H11 | 180.0° | 180.0° |
C04 | C05 | C06 | C07 | 177.3° | 180.0° |
C04 | C05 | C06 | C14 | 0.8° | 0.3° |
C05 | C04 | C03 | O02 | 178.0° | 180.0° |
C05 | C04 | C03 | C15 | 3.4° | 0.0° |
C06 | C05 | C04 | C03 | 2.6° | 0.0° |
C05 | C06 | C07 | N08 | 74.6° | 90.0° |
C05 | C06 | C07 | C14 | 178.1° | 179.7° |
C05 | C06 | C14 | C15 | 0.2° | 0.6° |
C06 | C05 | C04 | H11 | 177.4° | 180.0° |
C05 | C06 | C07 | H13 | 164.8° | 150.0° |
C05 | C06 | C07 | H14 | 46.0° | 30.0° |
C05 | C06 | C14 | H20 | 179.8° | 180.0° |
C04 | C03 | O02 | C01 | 4.3° | 0.0° |
C04 | C03 | O02 | C15 | 178.6° | 180.0° |
C04 | C03 | C15 | C14 | 2.3° | 0.3° |
C04 | C03 | C15 | O16 | 179.1° | 180.0° |
C03 | C04 | C05 | H12 | 177.4° | 180.0° |
C01 | O02 | C03 | C15 | 174.4° | 180.0° |
O02 | C01 | H8 | H9 | 120.0° | 119.9° |
O02 | C01 | H8 | H10 | 120.0° | 120.0° |
O02 | C01 | H9 | H10 | 120.0° | 120.0° |
C12 | C13 | N08 | H3 | 120.6° | 120.0° |
C12 | C13 | N08 | H4 | 120.6° | 119.9° |
C12 | C13 | N08 | C07 | 171.3° | 177.6° |
C13 | C12 | O11 | H18 | 120.6° | 120.0° |
C13 | C12 | O11 | H19 | 120.6° | 120.0° |
C12 | C13 | N08 | C09 | 42.8° | 58.6° |
C13 | C12 | O11 | C10 | 46.9° | 58.6° |
C12 | C13 | H3 | H4 | 118.1° | 120.0° |
C13 | C12 | H18 | H19 | 118.1° | 120.2° |
C13 | N08 | C07 | C09 | 131.0° | 123.7° |
C13 | N08 | C07 | C06 | 170.9° | 169.9° |
N08 | C13 | C12 | O11 | 43.5° | 56.8° |
C13 | N08 | C09 | C10 | 43.4° | 58.5° |
N08 | C13 | H3 | H4 | 118.1° | 120.1° |
C13 | N08 | C07 | H13 | 68.5° | 50.0° |
C13 | N08 | C07 | H14 | 50.3° | 70.0° |
C13 | N08 | C09 | H16 | 77.4° | 178.5° |
C13 | N08 | C09 | H17 | 164.2° | 61.4° |
N08 | C13 | C12 | H18 | 77.1° | 63.1° |
N08 | C13 | C12 | H19 | 164.2° | 176.7° |
N08 | C07 | C06 | H13 | 120.6° | 120.0° |
N08 | C07 | C06 | H14 | 120.6° | 120.0° |
N08 | C07 | C06 | C14 | 107.2° | 89.7° |
C07 | N08 | C09 | C10 | 171.4° | 177.6° |
C07 | N08 | C13 | H3 | 50.7° | 57.6° |
C07 | N08 | C13 | H4 | 68.1° | 62.5° |
N08 | C07 | H13 | H14 | 118.2° | 119.9° |
C07 | N08 | C09 | H16 | 50.6° | 57.7° |
C07 | N08 | C09 | H17 | 67.8° | 62.4° |
C06 | C07 | N08 | C09 | 58.1° | 66.4° |
C07 | C06 | C14 | C15 | 178.4° | 179.7° |
C07 | C06 | C05 | H12 | 2.7° | 0.0° |
C06 | C07 | H13 | H14 | 118.1° | 120.1° |
C07 | C06 | C14 | H20 | 1.6° | 0.3° |
C12 | O11 | C10 | C09 | 46.6° | 58.6° |
C12 | O11 | C10 | H1 | 73.8° | 178.6° |
C12 | O11 | C10 | H2 | 167.1° | 61.4° |
O11 | C12 | C13 | H3 | 77.1° | 176.8° |
O11 | C12 | C13 | H4 | 164.1° | 63.1° |
O11 | C12 | H18 | H19 | 118.1° | 120.0° |
N08 | C09 | C10 | O11 | 43.9° | 56.8° |
N08 | C09 | C10 | H16 | 120.8° | 119.9° |
N08 | C09 | C10 | H17 | 120.8° | 119.9° |
N08 | C09 | C10 | H1 | 76.5° | 176.8° |
N08 | C09 | C10 | H2 | 164.4° | 63.1° |
C09 | N08 | C13 | H3 | 77.9° | 178.5° |
C09 | N08 | C13 | H4 | 163.4° | 61.3° |
C09 | N08 | C07 | H13 | 62.5° | 173.6° |
C09 | N08 | C07 | H14 | 178.7° | 53.6° |
N08 | C09 | H16 | H17 | 117.5° | 120.0° |
C06 | C14 | C15 | C03 | 0.6° | 0.6° |
C06 | C14 | C15 | H20 | 180.0° | 179.4° |
C06 | C14 | C15 | O16 | 179.1° | 179.7° |
C14 | C06 | C05 | H12 | 179.1° | 179.7° |
C14 | C06 | C07 | H13 | 13.4° | 30.3° |
C14 | C06 | C07 | H14 | 132.2° | 150.3° |
O02 | C03 | C15 | C14 | 179.0° | 179.7° |
O02 | C03 | C15 | O16 | 0.4° | 0.0° |
C03 | O02 | C01 | H8 | 180.0° | 59.9° |
C03 | O02 | C01 | H9 | 60.0° | 60.0° |
C03 | O02 | C01 | H10 | 60.0° | 180.0° |
O02 | C03 | C04 | H11 | 2.0° | 0.0° |
C03 | C15 | C14 | O16 | 178.5° | 179.7° |
C03 | C15 | O16 | C17 | 161.9° | 180.0° |
C15 | C03 | C04 | H11 | 176.6° | 180.0° |
C03 | C15 | C14 | H20 | 179.4° | 180.0° |
C14 | C15 | O16 | C17 | 19.5° | 0.3° |
C15 | O16 | C17 | H5 | 180.0° | 60.0° |
C15 | O16 | C17 | H6 | 60.0° | 180.0° |
C15 | O16 | C17 | H7 | 60.0° | 60.0° |
O16 | C15 | C14 | H20 | 0.9° | 0.3° |
O11 | C10 | C09 | H1 | 120.5° | 120.0° |
O11 | C10 | C09 | H2 | 120.5° | 119.9° |
O11 | C10 | H1 | H2 | 118.5° | 120.0° |
O11 | C10 | C09 | H16 | 76.9° | 176.7° |
O11 | C10 | C09 | H17 | 164.7° | 63.1° |
C10 | O11 | C12 | H18 | 73.7° | 61.4° |
C10 | O11 | C12 | H19 | 167.5° | 178.6° |
C09 | C10 | H1 | H2 | 118.5° | 120.2° |
C10 | C09 | H16 | H17 | 117.5° | 120.2° |
O16 | C17 | H5 | H6 | 120.0° | 120.0° |
O16 | C17 | H5 | H7 | 120.0° | 120.0° |
O16 | C17 | H6 | H7 | 120.0° | 120.0° |
H1 | C10 | C09 | H16 | 162.7° | 63.3° |
H1 | C10 | C09 | H17 | 44.3° | 56.9° |
H2 | C10 | C09 | H16 | 43.6° | 56.8° |
H2 | C10 | C09 | H17 | 74.8° | 177.0° |
H3 | C13 | C12 | H18 | 162.3° | 56.9° |
H3 | C13 | C12 | H19 | 43.5° | 63.3° |
H4 | C13 | C12 | H18 | 43.5° | 177.0° |
H4 | C13 | C12 | H19 | 75.2° | 56.8° |
H5 | C17 | H6 | H7 | 120.0° | 120.0° |
H8 | C01 | H9 | H10 | 120.0° | 120.1° |
H11 | C04 | C05 | H12 | 2.6° | 0.0° |