UWH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | O14 | sing | 1.43Å | 1.44Å | |
O14 | C13 | sing | 1.43Å | 1.43Å | |
C13 | C12 | sing | 1.53Å | 1.56Å | |
C12 | N11 | sing | 1.47Å | 1.30Å | |
N11 | C10 | sing | 1.47Å | 1.38Å | |
N11 | C16 | sing | 1.47Å | 1.38Å | |
C10 | C09 | sing | 1.53Å | 1.54Å | |
C16 | C17 | sing | 1.53Å | 1.55Å | |
C09 | N08 | sing | 1.47Å | 1.47Å | |
N08 | C17 | sing | 1.47Å | 1.47Å | |
N08 | S06 | sing | 1.66Å | 1.71Å | |
O18 | S06 | doub | 1.42Å | 1.46Å | |
S06 | O07 | doub | 1.42Å | 1.46Å | |
S06 | C05 | sing | 1.76Å | 1.86Å | |
C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C03 | C02 | doub | 1.40Å | 1.41Å | Aromatic |
C20 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
C02 | C01 | sing | 1.47Å | 1.50Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C20 | H22 | sing | 1.08Å | 1.08Å | |
C01 | O1 | doub | 1.21Å | 1.42Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | O14 | C13 | 111.7° | 114.0° |
O14 | C15 | H14 | 109.5° | 109.4° |
O14 | C15 | H15 | 109.5° | 109.5° |
O14 | C15 | H16 | 109.5° | 109.5° |
O14 | C13 | C12 | 117.0° | 109.5° |
O14 | C13 | H12 | 107.5° | 109.5° |
O14 | C13 | H13 | 107.6° | 109.5° |
C13 | C12 | N11 | 113.8° | 109.5° |
C13 | C12 | H10 | 108.4° | 109.5° |
C13 | C12 | H11 | 108.4° | 109.5° |
C12 | C13 | H12 | 107.6° | 109.4° |
C12 | C13 | H13 | 107.6° | 109.5° |
C12 | N11 | C10 | 115.1° | 111.0° |
C12 | N11 | C16 | 117.3° | 111.0° |
N11 | C12 | H10 | 108.4° | 109.5° |
N11 | C12 | H11 | 108.4° | 109.4° |
C10 | N11 | C16 | 113.6° | 111.3° |
N11 | C10 | C09 | 111.6° | 109.3° |
N11 | C10 | H8 | 109.0° | 109.4° |
N11 | C10 | H9 | 109.0° | 109.5° |
N11 | C16 | C17 | 110.6° | 109.4° |
N11 | C16 | H17 | 109.2° | 109.5° |
N11 | C16 | H18 | 109.2° | 109.5° |
C10 | C09 | N08 | 114.5° | 108.6° |
C10 | C09 | H6 | 108.2° | 109.6° |
C10 | C09 | H7 | 108.2° | 109.8° |
C09 | C10 | H8 | 109.0° | 109.5° |
C09 | C10 | H9 | 108.9° | 109.5° |
C16 | C17 | N08 | 113.3° | 108.5° |
C17 | C16 | H17 | 109.2° | 109.5° |
C17 | C16 | H18 | 109.2° | 109.5° |
C16 | C17 | H19 | 108.5° | 109.6° |
C16 | C17 | H20 | 108.5° | 109.6° |
C09 | N08 | C17 | 111.4° | 118.2° |
C09 | N08 | S06 | 118.0° | 120.9° |
N08 | C09 | H6 | 108.2° | 109.6° |
N08 | C09 | H7 | 108.2° | 109.6° |
C17 | N08 | S06 | 122.6° | 120.9° |
N08 | C17 | H19 | 108.5° | 109.6° |
N08 | C17 | H20 | 108.5° | 109.8° |
N08 | S06 | O18 | 113.3° | 106.4° |
N08 | S06 | O07 | 110.8° | 106.4° |
N08 | S06 | C05 | 104.2° | 107.2° |
O18 | S06 | O07 | 106.8° | 123.2° |
O18 | S06 | C05 | 109.7° | 106.4° |
O07 | S06 | C05 | 112.2° | 106.4° |
S06 | C05 | C04 | 115.0° | 119.8° |
S06 | C05 | C19 | 121.9° | 119.8° |
C04 | C05 | C19 | 123.1° | 120.4° |
C05 | C04 | C03 | 118.5° | 120.2° |
C05 | C04 | H5 | 120.7° | 119.9° |
C05 | C19 | C20 | 118.3° | 120.2° |
C05 | C19 | H21 | 120.9° | 119.9° |
C04 | C03 | C02 | 119.3° | 119.8° |
C04 | C03 | H4 | 120.4° | 120.1° |
C03 | C04 | H5 | 120.8° | 119.9° |
C19 | C20 | C02 | 118.3° | 119.8° |
C20 | C19 | H21 | 120.9° | 119.9° |
C19 | C20 | H22 | 120.8° | 120.1° |
C03 | C02 | C20 | 122.6° | 119.7° |
C03 | C02 | C01 | 114.1° | 120.2° |
C02 | C03 | H4 | 120.3° | 120.1° |
C20 | C02 | C01 | 123.3° | 120.2° |
C02 | C20 | H22 | 120.8° | 120.1° |
C02 | C01 | H1 | 126.0° | 120.0° |
C02 | C01 | O1 | 107.9° | 120.0° |
H1 | C01 | O1 | 126.0° | 120.0° |
H6 | C09 | H7 | 109.5° | 109.6° |
H8 | C10 | H9 | 109.5° | 109.5° |
H10 | C12 | H11 | 109.5° | 109.5° |
H12 | C13 | H13 | 109.5° | 109.5° |
H14 | C15 | H15 | 109.5° | 109.5° |
H14 | C15 | H16 | 109.5° | 109.5° |
H15 | C15 | H16 | 109.5° | 109.5° |
H17 | C16 | H18 | 109.5° | 109.5° |
H19 | C17 | H20 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | O14 | C13 | C12 | 121.8° | 180.0° |
C15 | O14 | C13 | H12 | 0.7° | 60.0° |
C15 | O14 | C13 | H13 | 117.1° | 60.0° |
O14 | C15 | H14 | H15 | 120.0° | 120.1° |
O14 | C15 | H14 | H16 | 120.0° | 119.9° |
O14 | C15 | H15 | H16 | 120.0° | 120.0° |
O14 | C13 | C12 | H12 | 121.1° | 120.0° |
O14 | C13 | C12 | H13 | 121.1° | 120.0° |
O14 | C13 | C12 | N11 | 140.3° | 64.5° |
O14 | C13 | C12 | H10 | 99.0° | 175.4° |
O14 | C13 | C12 | H11 | 19.7° | 55.4° |
O14 | C13 | H12 | H13 | 116.6° | 120.0° |
C13 | O14 | C15 | H14 | 180.0° | 180.0° |
C13 | O14 | C15 | H15 | 60.0° | 60.0° |
C13 | O14 | C15 | H16 | 60.0° | 60.0° |
C13 | C12 | N11 | H10 | 120.7° | 120.0° |
C13 | C12 | N11 | H11 | 120.6° | 120.0° |
C13 | C12 | N11 | C10 | 58.7° | 75.7° |
C13 | C12 | N11 | C16 | 79.0° | 160.0° |
C13 | C12 | H10 | H11 | 118.0° | 120.0° |
C12 | C13 | H12 | H13 | 116.6° | 120.0° |
C12 | N11 | C10 | C16 | 139.3° | 124.2° |
C12 | N11 | C10 | C09 | 174.9° | 172.8° |
C12 | N11 | C16 | C17 | 155.3° | 172.8° |
C12 | N11 | C10 | H8 | 54.6° | 67.3° |
C12 | N11 | C10 | H9 | 64.8° | 52.8° |
N11 | C12 | H10 | H11 | 118.0° | 120.0° |
N11 | C12 | C13 | H12 | 19.2° | 175.5° |
N11 | C12 | C13 | H13 | 98.6° | 55.5° |
C12 | N11 | C16 | H17 | 84.5° | 52.8° |
C12 | N11 | C16 | H18 | 35.2° | 67.3° |
N11 | C10 | C09 | H8 | 120.3° | 119.9° |
N11 | C10 | C09 | H9 | 120.3° | 120.0° |
C10 | N11 | C16 | C17 | 66.4° | 63.1° |
N11 | C10 | C09 | N08 | 13.9° | 53.8° |
N11 | C10 | C09 | H6 | 134.6° | 65.9° |
N11 | C10 | C09 | H7 | 106.9° | 173.7° |
N11 | C10 | H8 | H9 | 119.1° | 120.0° |
C10 | N11 | C12 | H10 | 179.4° | 44.3° |
C10 | N11 | C12 | H11 | 61.9° | 164.3° |
C10 | N11 | C16 | H17 | 53.8° | 176.9° |
C10 | N11 | C16 | H18 | 173.5° | 56.9° |
C16 | N11 | C10 | C09 | 45.8° | 63.1° |
N11 | C16 | C17 | H17 | 120.1° | 120.0° |
N11 | C16 | C17 | H18 | 120.2° | 120.0° |
N11 | C16 | C17 | N08 | 24.6° | 53.8° |
C16 | N11 | C10 | H8 | 166.1° | 56.9° |
C16 | N11 | C10 | H9 | 74.5° | 177.0° |
C16 | N11 | C12 | H10 | 41.7° | 80.0° |
C16 | N11 | C12 | H11 | 160.4° | 40.0° |
N11 | C16 | H17 | H18 | 119.5° | 120.1° |
N11 | C16 | C17 | H19 | 145.1° | 173.5° |
N11 | C16 | C17 | H20 | 96.0° | 66.1° |
C10 | C09 | N08 | H6 | 120.7° | 119.8° |
C10 | C09 | N08 | H7 | 120.8° | 119.9° |
C10 | C09 | N08 | C17 | 50.8° | 51.2° |
C10 | C09 | N08 | S06 | 159.5° | 128.8° |
C10 | C09 | H6 | H7 | 117.7° | 120.5° |
C09 | C10 | H8 | H9 | 119.0° | 120.1° |
C16 | C17 | N08 | C09 | 30.6° | 51.2° |
C16 | C17 | N08 | H19 | 120.6° | 119.7° |
C16 | C17 | N08 | H20 | 120.6° | 119.7° |
C16 | C17 | N08 | S06 | 178.7° | 128.9° |
C17 | C16 | H17 | H18 | 119.5° | 120.0° |
C16 | C17 | H19 | H20 | 118.3° | 120.3° |
C09 | N08 | C17 | S06 | 148.1° | 180.0° |
C09 | N08 | S06 | O18 | 24.1° | 156.5° |
C09 | N08 | S06 | O07 | 144.1° | 23.5° |
C09 | N08 | S06 | C05 | 95.0° | 90.0° |
N08 | C09 | H6 | H7 | 117.7° | 120.4° |
N08 | C09 | C10 | H8 | 106.5° | 66.1° |
N08 | C09 | C10 | H9 | 134.2° | 173.8° |
C09 | N08 | C17 | H19 | 90.0° | 170.9° |
C09 | N08 | C17 | H20 | 151.2° | 68.6° |
C17 | N08 | S06 | O18 | 170.2° | 23.5° |
C17 | N08 | S06 | O07 | 69.8° | 156.5° |
C17 | N08 | S06 | C05 | 51.0° | 90.0° |
C17 | N08 | C09 | H6 | 171.5° | 68.5° |
C17 | N08 | C09 | H7 | 70.0° | 171.1° |
N08 | C17 | C16 | H17 | 95.6° | 173.8° |
N08 | C17 | C16 | H18 | 144.8° | 66.2° |
N08 | C17 | H19 | H20 | 118.3° | 120.6° |
N08 | S06 | O18 | O07 | 122.3° | 123.0° |
N08 | S06 | O18 | C05 | 115.9° | 114.1° |
N08 | S06 | O07 | C05 | 116.0° | 114.1° |
N08 | S06 | C05 | C04 | 77.9° | 90.0° |
N08 | S06 | C05 | C19 | 100.3° | 90.0° |
S06 | N08 | C09 | H6 | 38.8° | 111.4° |
S06 | N08 | C09 | H7 | 79.7° | 8.9° |
S06 | N08 | C17 | H19 | 58.1° | 9.1° |
S06 | N08 | C17 | H20 | 60.7° | 111.4° |
O18 | S06 | O07 | C05 | 120.2° | 123.0° |
O18 | S06 | C05 | C04 | 43.7° | 23.5° |
O18 | S06 | C05 | C19 | 138.1° | 156.4° |
O07 | S06 | C05 | C04 | 162.2° | 156.5° |
O07 | S06 | C05 | C19 | 19.6° | 23.5° |
S06 | C05 | C04 | C19 | 178.2° | 180.0° |
S06 | C05 | C04 | C03 | 178.8° | 179.9° |
S06 | C05 | C19 | C20 | 179.1° | 179.7° |
S06 | C05 | C04 | H5 | 1.2° | 0.0° |
S06 | C05 | C19 | H21 | 1.0° | 0.0° |
C05 | C04 | C03 | H5 | 180.0° | 180.0° |
C04 | C05 | C19 | C20 | 1.0° | 0.3° |
C05 | C04 | C03 | C02 | 0.3° | 0.1° |
C05 | C04 | C03 | H4 | 179.7° | 179.9° |
C04 | C05 | C19 | H21 | 179.0° | 180.0° |
C19 | C05 | C04 | C03 | 0.7° | 0.0° |
C05 | C19 | C20 | H21 | 180.0° | 179.7° |
C05 | C19 | C20 | C02 | 0.4° | 0.6° |
C19 | C05 | C04 | H5 | 179.3° | 180.0° |
C05 | C19 | C20 | H22 | 179.7° | 180.0° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C04 | C03 | C02 | C20 | 0.9° | 0.2° |
C04 | C03 | C02 | C01 | 179.8° | 180.0° |
C19 | C20 | C02 | C03 | 0.6° | 0.5° |
C19 | C20 | C02 | H22 | 180.0° | 179.4° |
C19 | C20 | C02 | C01 | 179.4° | 179.7° |
C03 | C02 | C20 | C01 | 178.8° | 179.8° |
C03 | C02 | C01 | H1 | 18.5° | 180.0° |
C02 | C03 | C04 | H5 | 179.7° | 180.0° |
C03 | C02 | C20 | H22 | 179.4° | 180.0° |
C03 | C02 | C01 | O1 | 161.5° | 0.3° |
C20 | C02 | C01 | H1 | 160.4° | 0.2° |
C20 | C02 | C03 | H4 | 179.1° | 179.8° |
C02 | C20 | C19 | H21 | 179.7° | 179.7° |
C20 | C02 | C01 | O1 | 19.7° | 179.5° |
C02 | C01 | H1 | O1 | 180.0° | 179.7° |
C01 | C02 | C03 | H4 | 0.2° | 0.0° |
C01 | C02 | C20 | H22 | 0.6° | 0.2° |
H4 | C03 | C04 | H5 | 0.3° | 0.0° |
H6 | C09 | C10 | H8 | 14.2° | 174.2° |
H6 | C09 | C10 | H9 | 105.1° | 54.0° |
H7 | C09 | C10 | H8 | 132.8° | 53.8° |
H7 | C09 | C10 | H9 | 13.4° | 66.4° |
H10 | C12 | C13 | H12 | 139.9° | 55.5° |
H10 | C12 | C13 | H13 | 22.1° | 64.5° |
H11 | C12 | C13 | H12 | 101.4° | 64.6° |
H11 | C12 | C13 | H13 | 140.8° | 175.4° |
H14 | C15 | H15 | H16 | 120.0° | 120.0° |
H17 | C16 | C17 | H19 | 25.0° | 66.4° |
H17 | C16 | C17 | H20 | 143.8° | 53.9° |
H18 | C16 | C17 | H19 | 94.7° | 53.6° |
H18 | C16 | C17 | H20 | 24.2° | 173.9° |
H21 | C19 | C20 | H22 | 0.3° | 0.3° |