WGL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O07 | C04 | doub | 1.21Å | 1.28Å | |
C05 | C04 | sing | 1.52Å | 1.40Å | |
C05 | C06 | sing | 1.52Å | 1.41Å | |
C14 | C18 | sing | 1.53Å | 1.54Å | |
C14 | C08 | sing | 1.53Å | 1.50Å | |
C04 | N01 | sing | 1.35Å | 1.45Å | |
C18 | C19 | sing | 1.53Å | 1.55Å | |
O10 | C06 | doub | 1.22Å | 1.32Å | |
C06 | N03 | sing | 1.33Å | 1.39Å | |
C19 | C17 | sing | 1.53Å | 1.54Å | |
N01 | C08 | sing | 1.46Å | 1.47Å | |
N01 | C02 | sing | 1.36Å | 1.43Å | |
C08 | C13 | sing | 1.53Å | 1.53Å | |
N03 | C02 | doub | 1.32Å | 1.32Å | |
C02 | S09 | sing | 1.71Å | 1.73Å | |
C13 | C17 | sing | 1.53Å | 1.56Å | |
S09 | C12 | sing | 1.81Å | 1.83Å | |
C12 | C16 | sing | 1.53Å | 1.54Å | |
C05 | H05 | sing | 1.09Å | 1.10Å | |
C05 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H26 | sing | 1.09Å | 1.10Å | |
C13 | H27 | sing | 1.09Å | 1.10Å | |
C16 | H33 | sing | 1.09Å | 1.10Å | |
C16 | H35 | sing | 1.09Å | 1.10Å | |
C16 | H34 | sing | 1.09Å | 1.10Å | |
C17 | H37 | sing | 1.09Å | 1.10Å | |
C17 | H36 | sing | 1.09Å | 1.10Å | |
C18 | H39 | sing | 1.09Å | 1.10Å | |
C18 | H38 | sing | 1.09Å | 1.10Å | |
C19 | H41 | sing | 1.09Å | 1.10Å | |
C19 | H40 | sing | 1.09Å | 1.10Å | |
C08 | H20 | sing | 1.09Å | 1.10Å | |
C12 | H25 | sing | 1.09Å | 1.10Å | |
C12 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H28 | sing | 1.09Å | 1.10Å | |
C14 | H29 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O07 | C04 | C05 | 125.5° | 121.4° |
O07 | C04 | N01 | 116.8° | 121.4° |
C04 | C05 | C06 | 121.2° | 116.3° |
C05 | C04 | N01 | 117.7° | 117.2° |
C04 | C05 | H05 | 106.5° | 108.1° |
C04 | C05 | H1 | 106.5° | 108.2° |
C05 | C06 | O10 | 123.2° | 121.1° |
C05 | C06 | N03 | 118.8° | 117.9° |
C06 | C05 | H05 | 106.5° | 108.0° |
C06 | C05 | H1 | 106.5° | 108.3° |
C18 | C14 | C08 | 117.0° | 109.5° |
C14 | C18 | C19 | 106.4° | 109.5° |
C14 | C18 | H39 | 110.2° | 109.5° |
C14 | C18 | H38 | 110.2° | 109.5° |
C18 | C14 | H28 | 107.5° | 109.5° |
C18 | C14 | H29 | 107.6° | 109.4° |
C14 | C08 | N01 | 113.2° | 109.5° |
C14 | C08 | C13 | 110.0° | 109.5° |
C14 | C08 | H20 | 107.0° | 109.4° |
C08 | C14 | H28 | 107.6° | 109.5° |
C08 | C14 | H29 | 107.5° | 109.5° |
C04 | N01 | C08 | 122.2° | 119.3° |
C04 | N01 | C02 | 118.5° | 121.3° |
C18 | C19 | C17 | 112.8° | 109.4° |
C19 | C18 | H39 | 110.3° | 109.5° |
C19 | C18 | H38 | 110.3° | 109.4° |
C18 | C19 | H41 | 108.6° | 109.5° |
C18 | C19 | H40 | 108.6° | 109.5° |
O10 | C06 | N03 | 117.9° | 121.0° |
C06 | N03 | C02 | 122.8° | 122.5° |
C19 | C17 | C13 | 113.9° | 109.5° |
C19 | C17 | H37 | 108.3° | 109.5° |
C19 | C17 | H36 | 108.4° | 109.5° |
C17 | C19 | H41 | 108.6° | 109.4° |
C17 | C19 | H40 | 108.6° | 109.4° |
C08 | N01 | C02 | 119.3° | 119.3° |
N01 | C08 | C13 | 112.1° | 109.5° |
N01 | C08 | H20 | 107.4° | 109.5° |
N01 | C02 | N03 | 121.0° | 124.8° |
N01 | C02 | S09 | 116.8° | 117.6° |
C08 | C13 | C17 | 108.9° | 109.5° |
C08 | C13 | H26 | 109.6° | 109.4° |
C08 | C13 | H27 | 109.6° | 109.4° |
C13 | C08 | H20 | 106.7° | 109.5° |
N03 | C02 | S09 | 122.2° | 117.6° |
C02 | S09 | C12 | 99.2° | 100.0° |
C17 | C13 | H26 | 109.6° | 109.5° |
C17 | C13 | H27 | 109.6° | 109.5° |
C13 | C17 | H37 | 108.4° | 109.4° |
C13 | C17 | H36 | 108.3° | 109.4° |
S09 | C12 | C16 | 118.2° | 109.4° |
S09 | C12 | H25 | 107.2° | 109.4° |
S09 | C12 | H24 | 107.2° | 109.5° |
C12 | C16 | H33 | 109.5° | 109.4° |
C12 | C16 | H35 | 109.5° | 109.5° |
C12 | C16 | H34 | 109.5° | 109.5° |
C16 | C12 | H25 | 107.3° | 109.5° |
C16 | C12 | H24 | 107.3° | 109.5° |
H05 | C05 | H1 | 109.5° | 107.8° |
H26 | C13 | H27 | 109.5° | 109.5° |
H33 | C16 | H35 | 109.5° | 109.5° |
H33 | C16 | H34 | 109.4° | 109.5° |
H35 | C16 | H34 | 109.5° | 109.5° |
H37 | C17 | H36 | 109.5° | 109.4° |
H39 | C18 | H38 | 109.5° | 109.4° |
H41 | C19 | H40 | 109.5° | 109.5° |
H25 | C12 | H24 | 109.4° | 109.5° |
H28 | C14 | H29 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O07 | C04 | C05 | N01 | 177.2° | 179.9° |
O07 | C04 | C05 | C06 | 174.7° | 179.8° |
O07 | C04 | N01 | C08 | 5.8° | 0.0° |
O07 | C04 | N01 | C02 | 175.1° | 179.9° |
O07 | C04 | C05 | H05 | 63.7° | 58.3° |
O07 | C04 | C05 | H1 | 53.1° | 58.1° |
C04 | C05 | C06 | H05 | 121.6° | 121.6° |
C04 | C05 | C06 | H1 | 121.6° | 122.0° |
C04 | C05 | C06 | O10 | 176.8° | 179.8° |
C04 | C05 | C06 | N03 | 1.6° | 0.3° |
C05 | C04 | N01 | C08 | 176.8° | 180.0° |
C05 | C04 | N01 | C02 | 2.4° | 0.0° |
C04 | C05 | H05 | H1 | 114.7° | 116.7° |
C06 | C05 | C04 | N01 | 2.6° | 0.2° |
C05 | C06 | O10 | N03 | 178.4° | 179.9° |
C05 | C06 | N03 | C02 | 0.4° | 0.1° |
C06 | C05 | H05 | H1 | 114.7° | 116.8° |
C18 | C14 | C08 | H28 | 121.1° | 120.0° |
C18 | C14 | C08 | H29 | 121.1° | 120.0° |
C14 | C18 | C19 | H39 | 119.5° | 120.0° |
C14 | C18 | C19 | H38 | 119.5° | 120.0° |
C14 | C18 | C19 | C17 | 50.7° | 60.0° |
C18 | C14 | C08 | N01 | 174.0° | 180.0° |
C18 | C14 | C08 | C13 | 59.7° | 60.0° |
C14 | C18 | H39 | H38 | 121.4° | 120.0° |
C14 | C18 | C19 | H41 | 69.8° | 180.0° |
C14 | C18 | C19 | H40 | 171.2° | 60.0° |
C18 | C14 | C08 | H20 | 55.9° | 60.0° |
C18 | C14 | H28 | H29 | 116.6° | 120.0° |
C14 | C08 | N01 | C04 | 50.0° | 60.0° |
C08 | C14 | C18 | C19 | 56.0° | 60.0° |
C14 | C08 | N01 | C13 | 125.2° | 120.0° |
C14 | C08 | N01 | H20 | 117.9° | 120.0° |
C14 | C08 | N01 | C02 | 129.1° | 120.0° |
C14 | C08 | C13 | H20 | 115.8° | 120.0° |
C14 | C08 | C13 | C17 | 54.1° | 60.0° |
C14 | C08 | C13 | H26 | 174.0° | 60.0° |
C14 | C08 | C13 | H27 | 65.8° | 180.0° |
C08 | C14 | C18 | H39 | 175.5° | 60.0° |
C08 | C14 | C18 | H38 | 63.5° | 180.0° |
C08 | C14 | H28 | H29 | 116.6° | 120.0° |
C04 | N01 | C08 | C02 | 179.1° | 179.9° |
C04 | N01 | C08 | C13 | 75.1° | 60.0° |
C04 | N01 | C02 | N03 | 1.3° | 0.3° |
C04 | N01 | C02 | S09 | 178.7° | 180.0° |
N01 | C04 | C05 | H05 | 119.1° | 121.8° |
N01 | C04 | C05 | H1 | 124.2° | 121.8° |
C04 | N01 | C08 | H20 | 168.0° | 180.0° |
C18 | C19 | C17 | H41 | 120.5° | 120.1° |
C18 | C19 | C17 | H40 | 120.5° | 120.0° |
C18 | C19 | C17 | C13 | 54.0° | 60.0° |
C18 | C19 | C17 | H37 | 174.6° | 60.0° |
C18 | C19 | C17 | H36 | 66.7° | 180.0° |
C19 | C18 | H39 | H38 | 121.5° | 120.0° |
C18 | C19 | H41 | H40 | 118.5° | 120.1° |
C19 | C18 | C14 | H28 | 177.1° | 180.0° |
C19 | C18 | C14 | H29 | 65.1° | 60.0° |
O10 | C06 | N03 | C02 | 178.1° | 180.0° |
O10 | C06 | C05 | H05 | 61.6° | 58.2° |
O10 | C06 | C05 | H1 | 55.2° | 58.3° |
C06 | N03 | C02 | N01 | 0.3° | 0.2° |
C06 | N03 | C02 | S09 | 179.7° | 180.0° |
N03 | C06 | C05 | H05 | 120.0° | 121.9° |
N03 | C06 | C05 | H1 | 123.2° | 121.7° |
C19 | C17 | C13 | C08 | 53.8° | 60.0° |
C19 | C17 | C13 | H37 | 120.6° | 120.1° |
C19 | C17 | C13 | H36 | 120.7° | 120.0° |
C19 | C17 | C13 | H26 | 173.7° | 59.9° |
C19 | C17 | C13 | H27 | 66.1° | 180.0° |
C19 | C17 | H37 | H36 | 118.0° | 120.0° |
C17 | C19 | C18 | H39 | 170.2° | 60.0° |
C17 | C19 | C18 | H38 | 68.8° | 180.0° |
C17 | C19 | H41 | H40 | 118.5° | 120.0° |
N01 | C08 | C13 | H20 | 117.3° | 120.0° |
C08 | N01 | C02 | N03 | 177.9° | 179.8° |
C08 | N01 | C02 | S09 | 2.1° | 0.0° |
N01 | C08 | C13 | C17 | 179.0° | 180.0° |
N01 | C08 | C13 | H26 | 59.1° | 60.0° |
N01 | C08 | C13 | H27 | 61.1° | 60.0° |
N01 | C08 | C14 | H28 | 52.9° | 60.0° |
N01 | C08 | C14 | H29 | 64.9° | 60.0° |
C02 | N01 | C08 | C13 | 105.7° | 120.0° |
N01 | C02 | N03 | S09 | 180.0° | 179.8° |
N01 | C02 | S09 | C12 | 172.9° | 179.7° |
C02 | N01 | C08 | H20 | 11.2° | 0.1° |
C08 | C13 | C17 | H26 | 119.9° | 119.9° |
C08 | C13 | C17 | H27 | 119.9° | 120.0° |
C08 | C13 | H26 | H27 | 120.3° | 120.0° |
C08 | C13 | C17 | H37 | 174.4° | 60.1° |
C08 | C13 | C17 | H36 | 66.9° | 180.0° |
C13 | C08 | C14 | H28 | 179.2° | 180.0° |
C13 | C08 | C14 | H29 | 61.4° | 60.0° |
N03 | C02 | S09 | C12 | 7.1° | 0.1° |
C02 | S09 | C12 | C16 | 86.1° | 180.0° |
C02 | S09 | C12 | H25 | 152.7° | 60.0° |
C02 | S09 | C12 | H24 | 35.2° | 60.0° |
C17 | C13 | H26 | H27 | 120.2° | 120.1° |
C13 | C17 | H37 | H36 | 118.0° | 119.9° |
C13 | C17 | C19 | H41 | 66.5° | 179.9° |
C13 | C17 | C19 | H40 | 174.5° | 60.0° |
C17 | C13 | C08 | H20 | 61.7° | 60.0° |
S09 | C12 | C16 | H25 | 121.3° | 119.9° |
S09 | C12 | C16 | H24 | 121.2° | 120.0° |
S09 | C12 | C16 | H33 | 180.0° | 180.0° |
S09 | C12 | C16 | H35 | 60.0° | 60.0° |
S09 | C12 | C16 | H34 | 60.0° | 60.1° |
S09 | C12 | H25 | H24 | 116.0° | 120.0° |
C12 | C16 | H33 | H35 | 120.0° | 120.0° |
C12 | C16 | H33 | H34 | 120.0° | 120.0° |
C12 | C16 | H35 | H34 | 120.0° | 120.0° |
C16 | C12 | H25 | H24 | 116.1° | 120.1° |
H26 | C13 | C17 | H37 | 65.6° | 180.0° |
H26 | C13 | C17 | H36 | 53.1° | 60.1° |
H26 | C13 | C08 | H20 | 58.2° | 180.0° |
H27 | C13 | C17 | H37 | 54.5° | 59.9° |
H27 | C13 | C17 | H36 | 173.2° | 60.0° |
H27 | C13 | C08 | H20 | 178.4° | 60.0° |
H33 | C16 | H35 | H34 | 120.0° | 120.0° |
H33 | C16 | C12 | H25 | 58.7° | 60.0° |
H33 | C16 | C12 | H24 | 58.8° | 60.0° |
H35 | C16 | C12 | H25 | 178.8° | 59.9° |
H35 | C16 | C12 | H24 | 61.3° | NaN° |
H34 | C16 | C12 | H25 | 61.3° | 180.0° |
H34 | C16 | C12 | H24 | 178.8° | 59.9° |
H37 | C17 | C19 | H41 | 54.1° | 60.0° |
H37 | C17 | C19 | H40 | 64.9° | 180.0° |
H36 | C17 | C19 | H41 | 172.8° | 60.0° |
H36 | C17 | C19 | H40 | 53.8° | 60.0° |
H39 | C18 | C19 | H41 | 49.7° | 60.0° |
H39 | C18 | C19 | H40 | 69.3° | 180.0° |
H39 | C18 | C14 | H28 | 63.4° | 60.0° |
H39 | C18 | C14 | H29 | 54.4° | 180.0° |
H38 | C18 | C19 | H41 | 170.7° | 60.0° |
H38 | C18 | C19 | H40 | 51.7° | 60.0° |
H38 | C18 | C14 | H28 | 57.6° | 60.0° |
H38 | C18 | C14 | H29 | 175.4° | 60.0° |
H20 | C08 | C14 | H28 | 65.2° | 60.0° |
H20 | C08 | C14 | H29 | 177.0° | 180.0° |