UWQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C03 | C04 | sing | 1.53Å | 1.46Å | |
C03 | C18 | sing | 1.53Å | 1.45Å | |
C03 | O02 | sing | 1.43Å | 1.41Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
O02 | C01 | sing | 1.43Å | 1.40Å | |
C05 | N06 | sing | 1.47Å | 1.52Å | |
N06 | C17 | sing | 1.47Å | 1.52Å | |
N06 | S07 | sing | 1.66Å | 1.68Å | |
O16 | S07 | doub | 1.42Å | 1.46Å | |
S07 | O08 | doub | 1.42Å | 1.46Å | |
S07 | C09 | sing | 1.76Å | 1.81Å | |
C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C15 | sing | 1.47Å | 1.51Å | |
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 | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H13 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C15 | O1 | doub | 1.21Å | 1.42Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C03 | C18 | 115.1° | 109.6° |
C04 | C03 | O02 | 113.6° | 109.5° |
C03 | C04 | C05 | 118.4° | 109.3° |
C04 | C03 | H4 | 105.8° | 109.5° |
C03 | C04 | H5 | 107.2° | 109.5° |
C03 | C04 | H6 | 107.2° | 109.5° |
C18 | C03 | O02 | 109.3° | 109.5° |
C03 | C18 | C17 | 112.6° | 109.3° |
C18 | C03 | H4 | 105.9° | 109.4° |
C03 | C18 | H18 | 108.7° | 109.5° |
C03 | C18 | H19 | 108.7° | 109.5° |
C03 | O02 | C01 | 116.9° | 114.0° |
O02 | C03 | H4 | 106.4° | 109.4° |
C04 | C05 | N06 | 111.5° | 108.8° |
C05 | C04 | H5 | 107.2° | 109.5° |
C05 | C04 | H6 | 107.2° | 109.5° |
C04 | C05 | H7 | 109.0° | 109.6° |
C04 | C05 | H8 | 108.9° | 109.6° |
C18 | C17 | N06 | 111.8° | 108.8° |
C18 | C17 | H16 | 108.9° | 109.6° |
C18 | C17 | H17 | 108.9° | 109.5° |
C17 | C18 | H18 | 108.7° | 109.5° |
C17 | C18 | H19 | 108.7° | 109.5° |
O02 | C01 | H1 | 109.5° | 109.5° |
O02 | C01 | H2 | 109.5° | 109.5° |
O02 | C01 | H3 | 109.5° | 109.5° |
C05 | N06 | C17 | 106.8° | 118.8° |
C05 | N06 | S07 | 120.7° | 120.6° |
N06 | C05 | H7 | 109.0° | 109.5° |
N06 | C05 | H8 | 109.0° | 109.6° |
C17 | N06 | S07 | 118.4° | 120.6° |
N06 | C17 | H16 | 108.9° | 109.6° |
N06 | C17 | H17 | 108.9° | 109.8° |
N06 | S07 | O16 | 117.8° | 106.4° |
N06 | S07 | O08 | 112.0° | 106.4° |
N06 | S07 | C09 | 101.8° | 107.2° |
O16 | S07 | O08 | 103.4° | 123.2° |
O16 | S07 | C09 | 111.3° | 106.4° |
O08 | S07 | C09 | 110.7° | 106.4° |
S07 | C09 | C10 | 116.9° | 119.8° |
S07 | C09 | C14 | 121.2° | 119.8° |
C10 | C09 | C14 | 121.9° | 120.4° |
C09 | C10 | C11 | 119.1° | 120.2° |
C09 | C10 | H9 | 120.4° | 119.9° |
C09 | C14 | C13 | 119.0° | 120.1° |
C09 | C14 | H12 | 120.5° | 119.9° |
C10 | C11 | C12 | 119.6° | 119.8° |
C11 | C10 | H9 | 120.4° | 119.8° |
C10 | C11 | H10 | 120.2° | 120.1° |
C14 | C13 | C12 | 118.4° | 119.9° |
C14 | C13 | H11 | 120.8° | 120.0° |
C13 | C14 | H12 | 120.5° | 119.9° |
C11 | C12 | C13 | 121.9° | 119.7° |
C11 | C12 | C15 | 114.9° | 120.1° |
C12 | C11 | H10 | 120.2° | 120.1° |
C13 | C12 | C15 | 123.2° | 120.2° |
C12 | C13 | H11 | 120.8° | 120.1° |
C12 | C15 | H13 | 122.8° | 120.0° |
C12 | C15 | O1 | 114.4° | 120.0° |
H1 | C01 | H2 | 109.4° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C04 | H6 | 109.5° | 109.5° |
H7 | C05 | H8 | 109.5° | 109.7° |
H13 | C15 | O1 | 122.8° | 120.0° |
H16 | C17 | H17 | 109.5° | 109.6° |
H18 | C18 | H19 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C03 | C18 | O02 | 129.2° | 120.0° |
C04 | C03 | C18 | H4 | 116.5° | 120.0° |
C04 | C03 | O02 | H4 | 116.0° | 120.0° |
C03 | C04 | C05 | H5 | 121.3° | 120.0° |
C03 | C04 | C05 | H6 | 121.2° | 119.9° |
C04 | C03 | C18 | C17 | 42.4° | 61.3° |
C04 | C03 | O02 | C01 | 2.3° | 150.0° |
C03 | C04 | C05 | N06 | 43.5° | 54.6° |
C03 | C04 | H5 | H6 | 116.0° | 120.1° |
C03 | C04 | C05 | H7 | 163.9° | 65.1° |
C03 | C04 | C05 | H8 | 76.8° | 174.4° |
C04 | C03 | C18 | H18 | 162.8° | 58.6° |
C04 | C03 | C18 | H19 | 78.1° | 178.7° |
C18 | C03 | O02 | H4 | 113.9° | 119.9° |
C18 | C03 | C04 | C05 | 36.9° | 61.3° |
C03 | C18 | C17 | H18 | 120.5° | 119.9° |
C03 | C18 | C17 | H19 | 120.5° | 119.9° |
C18 | C03 | O02 | C01 | 127.7° | 89.9° |
C03 | C18 | C17 | N06 | 57.3° | 54.6° |
C18 | C03 | C04 | H5 | 84.4° | 178.7° |
C18 | C03 | C04 | H6 | 158.2° | 58.6° |
C03 | C18 | C17 | H16 | 63.0° | 174.4° |
C03 | C18 | C17 | H17 | 177.7° | 65.3° |
C03 | C18 | H18 | H19 | 118.6° | 120.1° |
O02 | C03 | C04 | C05 | 90.1° | 178.6° |
O02 | C03 | C18 | C17 | 86.8° | 178.6° |
C03 | O02 | C01 | H1 | 180.0° | 180.0° |
C03 | O02 | C01 | H2 | 60.0° | 60.0° |
C03 | O02 | C01 | H3 | 60.0° | 60.0° |
O02 | C03 | C04 | H5 | 148.6° | 58.6° |
O02 | C03 | C04 | H6 | 31.1° | 61.5° |
O02 | C03 | C18 | H18 | 33.6° | 61.4° |
O02 | C03 | C18 | H19 | 152.7° | 58.7° |
C04 | C05 | N06 | H7 | 120.3° | 119.7° |
C04 | C05 | N06 | H8 | 120.3° | 119.8° |
C04 | C05 | N06 | C17 | 54.0° | 53.6° |
C04 | C05 | N06 | S07 | 166.8° | 126.5° |
C05 | C04 | C03 | H4 | 153.5° | 58.7° |
C05 | C04 | H5 | H6 | 116.0° | 120.0° |
C04 | C05 | H7 | H8 | 119.0° | 120.4° |
C18 | C17 | N06 | C05 | 62.4° | 53.6° |
C18 | C17 | N06 | H16 | 120.4° | 119.8° |
C18 | C17 | N06 | H17 | 120.3° | 119.8° |
C18 | C17 | N06 | S07 | 157.2° | 126.4° |
C17 | C18 | C03 | H4 | 158.9° | 58.7° |
C18 | C17 | H16 | H17 | 118.9° | 120.2° |
C17 | C18 | H18 | H19 | 118.6° | 120.1° |
O02 | C01 | H1 | H2 | 120.0° | 120.1° |
O02 | C01 | H1 | H3 | 120.0° | 120.0° |
O02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | O02 | C03 | H4 | 118.4° | 30.0° |
C05 | N06 | C17 | S07 | 140.3° | 180.0° |
C05 | N06 | S07 | O16 | 62.3° | 156.5° |
C05 | N06 | S07 | O08 | 177.9° | 23.5° |
C05 | N06 | S07 | C09 | 59.6° | 90.0° |
N06 | C05 | C04 | H5 | 77.8° | 174.6° |
N06 | C05 | C04 | H6 | 164.8° | 65.4° |
N06 | C05 | H7 | H8 | 119.1° | 120.4° |
C05 | N06 | C17 | H16 | 57.9° | 173.4° |
C05 | N06 | C17 | H17 | 177.2° | 66.2° |
C17 | N06 | S07 | O16 | 163.0° | 23.5° |
C17 | N06 | S07 | O08 | 43.2° | 156.5° |
C17 | N06 | S07 | C09 | 75.1° | 90.0° |
C17 | N06 | C05 | H7 | 174.3° | 66.2° |
C17 | N06 | C05 | H8 | 66.3° | 173.4° |
N06 | C17 | H16 | H17 | 119.0° | 120.5° |
N06 | C17 | C18 | H18 | 177.8° | 65.3° |
N06 | C17 | C18 | H19 | 63.1° | 174.6° |
N06 | S07 | O16 | O08 | 124.2° | 123.0° |
N06 | S07 | O16 | C09 | 117.0° | 114.1° |
N06 | S07 | O08 | C09 | 112.9° | 114.1° |
N06 | S07 | C09 | C10 | 85.1° | 90.0° |
N06 | S07 | C09 | C14 | 93.5° | 90.3° |
S07 | N06 | C05 | H7 | 46.4° | 113.8° |
S07 | N06 | C05 | H8 | 72.9° | 6.6° |
S07 | N06 | C17 | H16 | 82.4° | 6.6° |
S07 | N06 | C17 | H17 | 36.9° | 113.8° |
O16 | S07 | O08 | C09 | 119.2° | 122.9° |
O16 | S07 | C09 | C10 | 41.3° | 23.5° |
O16 | S07 | C09 | C14 | 140.1° | 156.2° |
O08 | S07 | C09 | C10 | 155.6° | 156.5° |
O08 | S07 | C09 | C14 | 25.8° | 23.2° |
S07 | C09 | C10 | C14 | 178.6° | 179.7° |
S07 | C09 | C10 | C11 | 179.3° | 179.7° |
S07 | C09 | C14 | C13 | 179.6° | 179.7° |
S07 | C09 | C10 | H9 | 0.7° | 0.3° |
S07 | C09 | C14 | H12 | 0.4° | 0.3° |
C09 | C10 | C11 | H9 | 180.0° | 180.0° |
C10 | C09 | C14 | C13 | 1.0° | 0.0° |
C09 | C10 | C11 | C12 | 0.4° | 0.1° |
C09 | C10 | C11 | H10 | 179.6° | 179.9° |
C10 | C09 | C14 | H12 | 179.0° | 180.0° |
C14 | C09 | C10 | C11 | 0.7° | 0.0° |
C09 | C14 | C13 | H12 | 180.0° | 180.0° |
C09 | C14 | C13 | C12 | 0.2° | 0.0° |
C14 | C09 | C10 | H9 | 179.3° | 180.0° |
C09 | C14 | C13 | H11 | 179.8° | 180.0° |
C10 | C11 | C12 | H10 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 1.2° | 0.1° |
C10 | C11 | C12 | C15 | 179.6° | 180.0° |
C14 | C13 | C12 | C11 | 0.9° | 0.0° |
C14 | C13 | C12 | H11 | 180.0° | 180.0° |
C14 | C13 | C12 | C15 | 180.0° | 179.9° |
C11 | C12 | C13 | C15 | 179.1° | 179.9° |
C12 | C11 | C10 | H9 | 179.6° | 180.0° |
C11 | C12 | C13 | H11 | 179.1° | 180.0° |
C11 | C12 | C15 | H13 | 9.3° | 180.0° |
C11 | C12 | C15 | O1 | 170.7° | 0.1° |
C13 | C12 | C11 | H10 | 178.8° | 180.0° |
C12 | C13 | C14 | H12 | 179.8° | 180.0° |
C13 | C12 | C15 | H13 | 169.9° | 0.1° |
C13 | C12 | C15 | O1 | 10.1° | 179.9° |
C15 | C12 | C11 | H10 | 0.4° | 0.1° |
C15 | C12 | C13 | H11 | 0.0° | 0.1° |
C12 | C15 | H13 | O1 | 180.0° | 180.0° |
H1 | C01 | H2 | H3 | 120.0° | 119.9° |
H4 | C03 | C04 | H5 | 32.2° | 61.3° |
H4 | C03 | C04 | H6 | 85.3° | 178.6° |
H4 | C03 | C18 | H18 | 80.6° | 178.6° |
H4 | C03 | C18 | H19 | 38.4° | 61.3° |
H5 | C04 | C05 | H7 | 42.6° | 54.9° |
H5 | C04 | C05 | H8 | 161.9° | 65.6° |
H6 | C04 | C05 | H7 | 74.9° | 174.9° |
H6 | C04 | C05 | H8 | 44.5° | 54.5° |
H9 | C10 | C11 | H10 | 0.4° | 0.0° |
H11 | C13 | C14 | H12 | 0.2° | 0.0° |
H16 | C17 | C18 | H18 | 57.4° | 54.5° |
H16 | C17 | C18 | H19 | 176.5° | 65.6° |
H17 | C17 | C18 | H18 | 61.9° | 174.8° |
H17 | C17 | C18 | H19 | 57.2° | 54.6° |