TWQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C15 | sing | 1.47Å | 1.52Å | |
C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
C13 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
C08 | N07 | sing | 1.40Å | 1.44Å | |
C09 | N10 | sing | 1.48Å | 1.45Å | |
C06 | N07 | sing | 1.47Å | 1.53Å | |
C06 | C05 | sing | 1.53Å | 1.52Å | |
N07 | C18 | sing | 1.47Å | 1.53Å | |
N10 | O12 | doub | 1.22Å | 1.18Å | |
N10 | O11 | doub | 1.22Å | 1.40Å | |
C05 | C04 | sing | 1.53Å | 1.45Å | |
C01 | O02 | sing | 1.43Å | 1.41Å | |
C18 | C03 | sing | 1.53Å | 1.53Å | |
O02 | C03 | sing | 1.43Å | 1.41Å | |
C04 | C03 | sing | 1.53Å | 1.45Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C16 | H13 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C16 | O1 | doub | 1.21Å | 1.43Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 123.4° | 120.1° |
C16 | C15 | C17 | 115.0° | 120.2° |
C15 | C16 | H13 | 121.1° | 120.1° |
C15 | C16 | O1 | 117.8° | 119.9° |
C15 | C14 | C13 | 118.1° | 120.0° |
C14 | C15 | C17 | 121.6° | 119.7° |
C15 | C14 | H12 | 120.9° | 120.0° |
C14 | C13 | C09 | 120.6° | 120.2° |
C14 | C13 | H11 | 119.7° | 119.9° |
C13 | C14 | H12 | 121.0° | 120.0° |
C15 | C17 | C08 | 119.7° | 119.7° |
C15 | C17 | H16 | 120.1° | 120.1° |
C13 | C09 | C08 | 119.8° | 120.3° |
C13 | C09 | N10 | 118.1° | 119.8° |
C09 | C13 | H11 | 119.7° | 119.9° |
C17 | C08 | C09 | 120.2° | 120.1° |
C17 | C08 | N07 | 116.4° | 120.0° |
C08 | C17 | H16 | 120.1° | 120.2° |
C09 | C08 | N07 | 123.4° | 120.0° |
C08 | C09 | N10 | 122.1° | 119.9° |
C08 | N07 | C06 | 118.0° | 111.0° |
C08 | N07 | C18 | 121.0° | 111.1° |
C09 | N10 | O12 | 119.7° | 120.0° |
C09 | N10 | O11 | 120.6° | 120.0° |
N07 | C06 | C05 | 115.4° | 109.5° |
C06 | N07 | C18 | 114.7° | 111.2° |
N07 | C06 | H9 | 108.0° | 109.4° |
N07 | C06 | H10 | 108.0° | 109.5° |
C06 | C05 | C04 | 110.4° | 109.3° |
C06 | C05 | H7 | 109.2° | 109.5° |
C06 | C05 | H8 | 109.3° | 109.5° |
C05 | C06 | H9 | 108.0° | 109.4° |
C05 | C06 | H10 | 107.9° | 109.4° |
N07 | C18 | C03 | 114.9° | 109.6° |
N07 | C18 | H17 | 108.1° | 109.4° |
N07 | C18 | H18 | 108.1° | 109.4° |
O12 | N10 | O11 | 119.6° | 120.0° |
C05 | C04 | C03 | 110.7° | 109.2° |
C05 | C04 | H5 | 109.2° | 109.5° |
C05 | C04 | H6 | 109.2° | 109.6° |
C04 | C05 | H7 | 109.3° | 109.5° |
C04 | C05 | H8 | 109.2° | 109.5° |
C01 | O02 | C03 | 119.7° | 114.0° |
O02 | C01 | H1 | 109.5° | 109.4° |
O02 | C01 | H2 | 109.5° | 109.5° |
O02 | C01 | H3 | 109.5° | 109.4° |
C18 | C03 | O02 | 113.5° | 109.5° |
C18 | C03 | C04 | 111.2° | 109.3° |
C18 | C03 | H4 | 107.4° | 109.5° |
C03 | C18 | H17 | 108.1° | 109.5° |
C03 | C18 | H18 | 108.1° | 109.5° |
O02 | C03 | C04 | 107.4° | 109.5° |
O02 | C03 | H4 | 108.9° | 109.5° |
C04 | C03 | H4 | 108.4° | 109.5° |
C03 | C04 | H5 | 109.2° | 109.5° |
C03 | C04 | H6 | 109.2° | 109.5° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C04 | H6 | 109.5° | 109.5° |
H7 | C05 | H8 | 109.5° | 109.5° |
H9 | C06 | H10 | 109.5° | 109.5° |
H13 | C16 | O1 | 121.1° | 120.0° |
H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | C17 | 178.4° | 179.7° |
C16 | C15 | C14 | C13 | 180.0° | 180.0° |
C16 | C15 | C17 | C08 | 179.6° | 179.7° |
C16 | C15 | C14 | H12 | 0.0° | 0.3° |
C15 | C16 | H13 | O1 | 180.0° | 179.9° |
C16 | C15 | C17 | H16 | 0.3° | 0.2° |
C15 | C14 | C13 | H12 | 180.0° | 179.7° |
C15 | C14 | C13 | C09 | 0.6° | 0.0° |
C14 | C15 | C17 | C08 | 1.9° | 0.6° |
C15 | C14 | C13 | H11 | 179.4° | 180.0° |
C14 | C15 | C16 | H13 | 166.2° | 0.0° |
C14 | C15 | C17 | H16 | 178.1° | 179.9° |
C14 | C15 | C16 | O1 | 13.8° | 179.9° |
C13 | C14 | C15 | C17 | 1.6° | 0.3° |
C14 | C13 | C09 | H11 | 180.0° | 180.0° |
C14 | C13 | C09 | C08 | 0.1° | 0.0° |
C14 | C13 | C09 | N10 | 179.5° | 180.0° |
C15 | C17 | C08 | H16 | 180.0° | 179.5° |
C15 | C17 | C08 | C09 | 1.1° | 0.6° |
C15 | C17 | C08 | N07 | 178.6° | 179.7° |
C17 | C15 | C14 | H12 | 178.4° | 180.0° |
C17 | C15 | C16 | H13 | 12.3° | 179.7° |
C17 | C15 | C16 | O1 | 167.7° | 0.2° |
C13 | C09 | C08 | C17 | 0.1° | 0.4° |
C13 | C09 | C08 | N10 | 179.6° | 179.9° |
C13 | C09 | C08 | N07 | 179.6° | 180.0° |
C13 | C09 | N10 | O12 | 26.1° | 0.1° |
C13 | C09 | N10 | O11 | 151.3° | 179.9° |
C09 | C13 | C14 | H12 | 179.4° | 179.7° |
C17 | C08 | C09 | N07 | 179.7° | 179.6° |
C17 | C08 | C09 | N10 | 179.7° | 179.7° |
C17 | C08 | N07 | C06 | 95.0° | 64.3° |
C17 | C08 | N07 | C18 | 114.4° | 59.9° |
C09 | C08 | N07 | C06 | 84.6° | 116.1° |
C09 | C08 | N07 | C18 | 66.0° | 119.7° |
C08 | C09 | N10 | O12 | 154.3° | 180.0° |
C08 | C09 | N10 | O11 | 28.4° | 0.0° |
C08 | C09 | C13 | H11 | 179.9° | 179.9° |
C09 | C08 | C17 | H16 | 178.9° | 179.9° |
N07 | C08 | C09 | N10 | 0.0° | 0.1° |
C08 | N07 | C06 | C18 | 152.4° | 124.1° |
C08 | N07 | C06 | C05 | 177.1° | 174.1° |
C08 | N07 | C18 | C03 | 178.7° | 174.2° |
C08 | N07 | C06 | H9 | 56.2° | 65.9° |
C08 | N07 | C06 | H10 | 62.1° | 54.1° |
N07 | C08 | C17 | H16 | 1.4° | 0.3° |
C08 | N07 | C18 | H17 | 60.5° | 54.2° |
C08 | N07 | C18 | H18 | 58.0° | 65.8° |
C09 | N10 | O12 | O11 | 177.4° | 180.0° |
N10 | C09 | C13 | H11 | 0.5° | 0.0° |
N07 | C06 | C05 | H9 | 120.9° | 120.0° |
N07 | C06 | C05 | H10 | 120.9° | 120.0° |
N07 | C06 | C05 | C04 | 47.3° | 59.2° |
C06 | N07 | C18 | C03 | 29.8° | 61.7° |
N07 | C06 | C05 | H7 | 72.9° | 179.1° |
N07 | C06 | C05 | H8 | 167.4° | 60.8° |
N07 | C06 | H9 | H10 | 117.3° | 120.0° |
C06 | N07 | C18 | H17 | 91.0° | 178.3° |
C06 | N07 | C18 | H18 | 150.5° | 58.3° |
C05 | C06 | N07 | C18 | 30.5° | 61.7° |
C06 | C05 | C04 | H7 | 120.1° | 120.0° |
C06 | C05 | C04 | H8 | 120.1° | 120.0° |
C06 | C05 | C04 | C03 | 64.8° | 57.6° |
C06 | C05 | C04 | H5 | 175.0° | 62.3° |
C06 | C05 | C04 | H6 | 55.4° | 177.6° |
C06 | C05 | H7 | H8 | 119.6° | 120.1° |
C05 | C06 | H9 | H10 | 117.3° | 119.9° |
N07 | C18 | C03 | H17 | 120.8° | 120.0° |
N07 | C18 | C03 | H18 | 120.8° | 120.0° |
N07 | C18 | C03 | O02 | 75.0° | 60.8° |
N07 | C18 | C03 | C04 | 46.3° | 59.2° |
N07 | C18 | C03 | H4 | 164.6° | 179.2° |
C18 | N07 | C06 | H9 | 151.4° | 58.3° |
C18 | N07 | C06 | H10 | 90.3° | 178.3° |
N07 | C18 | H17 | H18 | 117.6° | 119.9° |
C05 | C04 | C03 | C18 | 64.6° | 57.7° |
C05 | C04 | C03 | O02 | 60.1° | 62.3° |
C05 | C04 | C03 | H5 | 120.2° | 119.9° |
C05 | C04 | C03 | H6 | 120.2° | 120.0° |
C05 | C04 | C03 | H4 | 177.6° | 177.6° |
C05 | C04 | H5 | H6 | 119.4° | 120.2° |
C04 | C05 | H7 | H8 | 119.6° | 120.0° |
C04 | C05 | C06 | H9 | 168.1° | 60.8° |
C04 | C05 | C06 | H10 | 73.6° | 179.2° |
C01 | O02 | C03 | C18 | 3.7° | 150.1° |
C01 | O02 | C03 | C04 | 127.0° | 90.1° |
O02 | C01 | H1 | H2 | 120.0° | 120.0° |
O02 | C01 | H1 | H3 | 120.0° | 120.0° |
O02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | O02 | C03 | H4 | 115.9° | 30.1° |
C18 | C03 | O02 | C04 | 123.3° | 119.8° |
C18 | C03 | O02 | H4 | 119.5° | 120.0° |
C18 | C03 | C04 | H4 | 117.8° | 119.9° |
C18 | C03 | C04 | H5 | 175.2° | 62.3° |
C18 | C03 | C04 | H6 | 55.5° | 177.6° |
C03 | C18 | H17 | H18 | 117.5° | 120.0° |
O02 | C03 | C04 | H4 | 117.5° | 120.1° |
C03 | O02 | C01 | H1 | 180.0° | 179.9° |
C03 | O02 | C01 | H2 | 60.0° | 60.0° |
C03 | O02 | C01 | H3 | 60.0° | 60.0° |
O02 | C03 | C04 | H5 | 60.1° | 177.8° |
O02 | C03 | C04 | H6 | 179.7° | 57.6° |
O02 | C03 | C18 | H17 | 164.2° | 59.2° |
O02 | C03 | C18 | H18 | 45.8° | 179.2° |
C03 | C04 | H5 | H6 | 119.4° | 120.1° |
C03 | C04 | C05 | H7 | 55.3° | 177.6° |
C03 | C04 | C05 | H8 | 175.1° | 62.3° |
C04 | C03 | C18 | H17 | 74.5° | 179.2° |
C04 | C03 | C18 | H18 | 167.1° | 60.8° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H4 | C03 | C04 | H5 | 57.4° | 57.7° |
H4 | C03 | C04 | H6 | 62.2° | 62.5° |
H4 | C03 | C18 | H17 | 43.8° | 60.8° |
H4 | C03 | C18 | H18 | 74.6° | 59.2° |
H5 | C04 | C05 | H7 | 64.9° | 57.7° |
H5 | C04 | C05 | H8 | 54.9° | 177.7° |
H6 | C04 | C05 | H7 | 175.5° | 62.5° |
H6 | C04 | C05 | H8 | 64.8° | 57.6° |
H7 | C05 | C06 | H9 | 48.0° | 59.1° |
H7 | C05 | C06 | H10 | 166.3° | 60.9° |
H8 | C05 | C06 | H9 | 71.7° | 179.2° |
H8 | C05 | C06 | H10 | 46.5° | 59.3° |
H11 | C13 | C14 | H12 | 0.6° | 0.3° |