WCQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | N01 | sing | 1.39Å | 1.46Å | |
N03 | C02 | doub | 1.33Å | 1.32Å | Aromatic |
C04 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
N05 | C04 | sing | 1.39Å | 1.45Å | |
N06 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
C07 | N06 | sing | 1.33Å | 1.31Å | Aromatic |
C09 | C08 | sing | 1.53Å | 1.53Å | |
C08 | C07 | sing | 1.51Å | 1.54Å | |
C10 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
O11 | C10 | sing | 1.36Å | 1.40Å | |
C12 | O11 | sing | 1.43Å | 1.41Å | |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
O15 | C14 | sing | 1.43Å | 1.40Å | |
C16 | O15 | sing | 1.36Å | 1.40Å | |
C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.47Å | 1.54Å | |
C23 | C22 | doub | 1.35Å | 1.33Å | |
C24 | C23 | sing | 1.52Å | 1.47Å | |
C25 | C24 | sing | 1.55Å | 1.52Å | |
O26 | C25 | sing | 1.44Å | 1.47Å | |
C27 | O26 | sing | 1.35Å | 1.40Å | |
O28 | C27 | doub | 1.22Å | 1.19Å | |
C02 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
C23 | C27 | sing | 1.42Å | 1.52Å | |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
C20 | H15 | sing | 1.08Å | 1.08Å | |
C22 | H16 | sing | 1.08Å | 1.08Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
N01 | H21 | sing | 0.97Å | 1.00Å | |
N01 | H22 | sing | 0.97Å | 1.00Å | |
N05 | H23 | sing | 0.97Å | 1.00Å | |
N05 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | N03 | 120.5° | 120.5° |
N01 | C02 | C10 | 120.1° | 120.5° |
C02 | N01 | H21 | 109.5° | 120.0° |
C02 | N01 | H22 | 109.5° | 120.0° |
C02 | N03 | C04 | 119.7° | 120.7° |
N03 | C02 | C10 | 119.4° | 119.0° |
N03 | C04 | N05 | 120.0° | 119.2° |
N03 | C04 | N06 | 122.4° | 121.7° |
N05 | C04 | N06 | 117.5° | 119.1° |
C04 | N05 | H23 | 109.5° | 120.0° |
C04 | N05 | H24 | 109.5° | 120.0° |
C04 | N06 | C07 | 121.6° | 121.0° |
N06 | C07 | C08 | 120.1° | 120.4° |
N06 | C07 | C10 | 117.8° | 119.2° |
C09 | C08 | C07 | 117.0° | 109.5° |
C09 | C08 | H5 | 107.6° | 109.5° |
C09 | C08 | H6 | 107.6° | 109.5° |
C08 | C09 | H7 | 109.5° | 109.4° |
C08 | C09 | H8 | 109.5° | 109.5° |
C08 | C09 | H9 | 109.5° | 109.4° |
C08 | C07 | C10 | 122.1° | 120.4° |
C07 | C08 | H5 | 107.5° | 109.5° |
C07 | C08 | H6 | 107.5° | 109.5° |
C07 | C10 | O11 | 121.5° | 120.8° |
C07 | C10 | C02 | 119.1° | 118.4° |
C10 | O11 | C12 | 114.7° | 117.0° |
O11 | C10 | C02 | 119.4° | 120.8° |
O11 | C12 | C13 | 108.5° | 109.4° |
O11 | C12 | H1 | 109.7° | 109.4° |
O11 | C12 | H2 | 109.7° | 109.4° |
C12 | C13 | C14 | 111.0° | 109.4° |
C13 | C12 | H1 | 109.7° | 109.5° |
C13 | C12 | H2 | 109.7° | 109.5° |
C12 | C13 | H3 | 109.1° | 109.5° |
C12 | C13 | H4 | 109.1° | 109.5° |
C13 | C14 | O15 | 108.1° | 109.4° |
C14 | C13 | H3 | 109.1° | 109.4° |
C14 | C13 | H4 | 109.1° | 109.4° |
C13 | C14 | H10 | 109.8° | 109.4° |
C13 | C14 | H11 | 109.8° | 109.5° |
C14 | O15 | C16 | 115.6° | 117.0° |
O15 | C14 | H10 | 109.8° | 109.5° |
O15 | C14 | H11 | 109.8° | 109.5° |
O15 | C16 | C17 | 120.6° | 120.1° |
O15 | C16 | C21 | 119.2° | 120.2° |
C16 | C17 | C18 | 120.7° | 120.1° |
C17 | C16 | C21 | 120.2° | 119.7° |
C16 | C17 | H12 | 119.6° | 120.0° |
C17 | C18 | C19 | 119.1° | 120.5° |
C18 | C17 | H12 | 119.7° | 120.0° |
C17 | C18 | H13 | 120.5° | 119.7° |
C18 | C19 | C20 | 120.3° | 120.3° |
C19 | C18 | H13 | 120.5° | 119.8° |
C18 | C19 | H14 | 119.8° | 119.9° |
C19 | C20 | C21 | 121.0° | 119.9° |
C20 | C19 | H14 | 119.9° | 119.8° |
C19 | C20 | H15 | 119.5° | 120.1° |
C20 | C21 | C22 | 121.3° | 120.2° |
C20 | C21 | C16 | 118.7° | 119.6° |
C21 | C20 | H15 | 119.5° | 120.1° |
C21 | C22 | C23 | 127.0° | 120.0° |
C22 | C21 | C16 | 119.8° | 120.2° |
C21 | C22 | H16 | 116.5° | 120.0° |
C22 | C23 | C24 | 128.9° | 127.0° |
C22 | C23 | C27 | 124.9° | 127.0° |
C23 | C22 | H16 | 116.5° | 120.0° |
C23 | C24 | C25 | 104.1° | 102.1° |
C24 | C23 | C27 | 106.2° | 106.0° |
C23 | C24 | H17 | 110.8° | 110.9° |
C23 | C24 | H18 | 110.8° | 110.9° |
C24 | C25 | O26 | 104.2° | 103.2° |
C25 | C24 | H17 | 110.8° | 110.9° |
C25 | C24 | H18 | 110.8° | 110.9° |
C24 | C25 | H19 | 110.8° | 110.7° |
C24 | C25 | H20 | 110.8° | 110.7° |
C25 | O26 | C27 | 107.7° | 109.2° |
O26 | C25 | H19 | 110.8° | 110.7° |
O26 | C25 | H20 | 110.8° | 110.8° |
O26 | C27 | O28 | 125.3° | 124.3° |
O26 | C27 | C23 | 107.7° | 111.4° |
O28 | C27 | C23 | 127.0° | 124.3° |
H1 | C12 | H2 | 109.5° | 109.6° |
H3 | C13 | H4 | 109.5° | 109.5° |
H5 | C08 | H6 | 109.5° | 109.5° |
H7 | C09 | H8 | 109.5° | 109.5° |
H7 | C09 | H9 | 109.5° | 109.5° |
H8 | C09 | H9 | 109.4° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.5° |
H17 | C24 | H18 | 109.4° | 110.8° |
H19 | C25 | H20 | 109.5° | 110.6° |
H21 | N01 | H22 | 109.4° | 120.0° |
H23 | N05 | H24 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N03 | C10 | 179.4° | 180.0° |
N01 | C02 | N03 | C04 | 179.3° | 180.0° |
N01 | C02 | C10 | C07 | 179.7° | 180.0° |
N01 | C02 | C10 | O11 | 0.8° | 0.3° |
C02 | N01 | H21 | H22 | 120.0° | 180.0° |
C02 | N03 | C04 | N05 | 179.8° | 180.0° |
C02 | N03 | C04 | N06 | 0.7° | 0.3° |
N03 | C02 | C10 | C07 | 0.3° | 0.0° |
N03 | C02 | C10 | O11 | 179.9° | 179.7° |
N03 | C02 | N01 | H21 | 0.0° | 179.9° |
N03 | C02 | N01 | H22 | 120.0° | 0.1° |
N03 | C04 | N05 | N06 | 179.5° | 179.7° |
N03 | C04 | N06 | C07 | 0.8° | 0.6° |
C04 | N03 | C02 | C10 | 0.1° | 0.0° |
N03 | C04 | N05 | H23 | 0.0° | 0.0° |
N03 | C04 | N05 | H24 | 120.0° | 180.0° |
N05 | C04 | N06 | C07 | 179.7° | 179.6° |
C04 | N05 | H23 | H24 | 120.0° | 180.0° |
C04 | N06 | C07 | C08 | 179.2° | 179.4° |
C04 | N06 | C07 | C10 | 0.4° | 0.6° |
N06 | C04 | N05 | H23 | 179.6° | 179.7° |
N06 | C04 | N05 | H24 | 60.5° | 0.3° |
N06 | C07 | C08 | C09 | 62.6° | 90.0° |
N06 | C07 | C08 | C10 | 178.8° | 179.9° |
N06 | C07 | C10 | O11 | 179.7° | 180.0° |
N06 | C07 | C10 | C02 | 0.2° | 0.3° |
N06 | C07 | C08 | H5 | 58.4° | 30.0° |
N06 | C07 | C08 | H6 | 176.3° | 150.0° |
C09 | C08 | C07 | H5 | 121.1° | 120.0° |
C09 | C08 | C07 | H6 | 121.1° | 120.0° |
C09 | C08 | C07 | C10 | 118.6° | 90.0° |
C09 | C08 | H5 | H6 | 116.6° | 120.0° |
C08 | C09 | H7 | H8 | 120.0° | 120.0° |
C08 | C09 | H7 | H9 | 120.0° | 119.9° |
C08 | C09 | H8 | H9 | 120.0° | 120.0° |
C08 | C07 | C10 | O11 | 0.9° | 0.1° |
C08 | C07 | C10 | C02 | 178.6° | 179.7° |
C07 | C08 | H5 | H6 | 116.6° | 120.0° |
C07 | C08 | C09 | H7 | 180.0° | 180.0° |
C07 | C08 | C09 | H8 | 60.0° | 60.0° |
C07 | C08 | C09 | H9 | 60.0° | 60.0° |
C07 | C10 | O11 | C02 | 179.6° | 179.7° |
C07 | C10 | O11 | C12 | 96.6° | 90.0° |
C10 | C07 | C08 | H5 | 120.3° | 150.0° |
C10 | C07 | C08 | H6 | 2.5° | 30.0° |
C10 | O11 | C12 | C13 | 164.1° | 180.0° |
C10 | O11 | C12 | H1 | 76.0° | 60.0° |
C10 | O11 | C12 | H2 | 44.3° | 60.1° |
O11 | C12 | C13 | H1 | 119.9° | 120.0° |
O11 | C12 | C13 | H2 | 119.8° | 119.9° |
O11 | C12 | C13 | C14 | 51.3° | 180.0° |
C12 | O11 | C10 | C02 | 83.9° | 89.7° |
O11 | C12 | H1 | H2 | 120.4° | 120.0° |
O11 | C12 | C13 | H3 | 171.5° | 60.0° |
O11 | C12 | C13 | H4 | 68.9° | 60.1° |
C12 | C13 | C14 | H3 | 120.2° | 120.0° |
C12 | C13 | C14 | H4 | 120.2° | 120.0° |
C12 | C13 | C14 | O15 | 80.2° | 180.0° |
C13 | C12 | H1 | H2 | 120.4° | 120.0° |
C12 | C13 | H3 | H4 | 119.4° | 120.1° |
C12 | C13 | C14 | H10 | 160.0° | 60.0° |
C12 | C13 | C14 | H11 | 39.6° | 60.0° |
C13 | C14 | O15 | H10 | 119.8° | 119.9° |
C13 | C14 | O15 | H11 | 119.8° | 120.0° |
C13 | C14 | O15 | C16 | 168.2° | 180.0° |
C14 | C13 | C12 | H1 | 68.6° | 60.0° |
C14 | C13 | C12 | H2 | 171.2° | 60.1° |
C14 | C13 | H3 | H4 | 119.3° | 119.9° |
C13 | C14 | H10 | H11 | 120.6° | 120.0° |
C14 | O15 | C16 | C17 | 5.8° | 0.3° |
C14 | O15 | C16 | C21 | 173.9° | 180.0° |
O15 | C14 | C13 | H3 | 40.0° | 60.0° |
O15 | C14 | C13 | H4 | 159.6° | 60.0° |
O15 | C14 | H10 | H11 | 120.6° | 120.1° |
O15 | C16 | C17 | C21 | 179.6° | 179.7° |
O15 | C16 | C17 | C18 | 179.8° | 180.0° |
O15 | C16 | C21 | C20 | 178.7° | 179.7° |
O15 | C16 | C21 | C22 | 3.1° | 0.0° |
C16 | O15 | C14 | H10 | 72.1° | 60.1° |
C16 | O15 | C14 | H11 | 48.4° | 60.0° |
O15 | C16 | C17 | H12 | 0.2° | 0.0° |
C16 | C17 | C18 | H12 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.2° | 0.1° |
C17 | C16 | C21 | C20 | 1.6° | 0.5° |
C17 | C16 | C21 | C22 | 177.3° | 179.8° |
C16 | C17 | C18 | H13 | 179.8° | 180.0° |
C17 | C18 | C19 | H13 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.0° |
C18 | C17 | C16 | C21 | 0.6° | 0.2° |
C17 | C18 | C19 | H14 | 179.9° | 180.0° |
C18 | C19 | C20 | H14 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 1.2° | 0.3° |
C19 | C18 | C17 | H12 | 179.8° | 179.9° |
C18 | C19 | C20 | H15 | 178.8° | 180.0° |
C19 | C20 | C21 | H15 | 180.0° | 179.7° |
C19 | C20 | C21 | C22 | 177.5° | 179.8° |
C19 | C20 | C21 | C16 | 2.0° | 0.6° |
C20 | C19 | C18 | H13 | 179.9° | 180.0° |
C20 | C21 | C22 | C16 | 175.5° | 179.7° |
C20 | C21 | C22 | C23 | 38.7° | 25.4° |
C21 | C20 | C19 | H14 | 178.8° | 179.7° |
C20 | C21 | C22 | H16 | 141.3° | 154.7° |
C21 | C22 | C23 | H16 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 3.3° | 6.7° |
C21 | C22 | C23 | C27 | 177.6° | 173.6° |
C22 | C21 | C20 | H15 | 2.5° | 0.1° |
C22 | C23 | C24 | C27 | 179.2° | 179.8° |
C22 | C23 | C24 | C25 | 159.2° | 165.0° |
C22 | C23 | C27 | O26 | 177.7° | 178.0° |
C22 | C23 | C27 | O28 | 2.9° | 1.8° |
C23 | C22 | C21 | C16 | 145.8° | 154.9° |
C22 | C23 | C24 | H17 | 81.6° | 76.8° |
C22 | C23 | C24 | H18 | 40.1° | 46.8° |
C23 | C24 | C25 | H17 | 119.1° | 118.3° |
C23 | C24 | C25 | H18 | 119.2° | 118.2° |
C23 | C24 | C25 | O26 | 30.9° | 25.6° |
C24 | C23 | C27 | O26 | 1.6° | 2.3° |
C24 | C23 | C27 | O28 | 177.9° | 178.0° |
C24 | C23 | C22 | H16 | 176.7° | 173.3° |
C23 | C24 | H17 | H18 | 122.5° | 123.6° |
C23 | C24 | C25 | H19 | 150.0° | 144.0° |
C23 | C24 | C25 | H20 | 88.3° | 93.0° |
C24 | C25 | O26 | H19 | 119.2° | 118.4° |
C24 | C25 | O26 | H20 | 119.2° | 118.5° |
C24 | C25 | O26 | C27 | 30.9° | 28.8° |
C25 | C24 | C23 | C27 | 20.0° | 14.8° |
C25 | C24 | H17 | H18 | 122.5° | 123.6° |
C24 | C25 | H19 | H20 | 122.4° | 123.0° |
C25 | O26 | C27 | O28 | 162.1° | 160.0° |
C25 | O26 | C27 | C23 | 18.4° | 20.3° |
O26 | C25 | C24 | H17 | 88.3° | 92.7° |
O26 | C25 | C24 | H18 | 150.0° | 143.8° |
O26 | C25 | H19 | H20 | 122.5° | 123.2° |
O26 | C27 | O28 | C23 | 179.4° | 179.7° |
C27 | O26 | C25 | H19 | 150.0° | 147.2° |
C27 | O26 | C25 | H20 | 88.3° | 89.7° |
C10 | C02 | N01 | H21 | 179.4° | 0.0° |
C10 | C02 | N01 | H22 | 60.6° | 180.0° |
C21 | C16 | C17 | H12 | 179.4° | 179.8° |
C16 | C21 | C20 | H15 | 178.0° | 179.7° |
C16 | C21 | C22 | H16 | 34.2° | 25.0° |
C27 | C23 | C22 | H16 | 2.4° | 6.5° |
C27 | C23 | C24 | H17 | 99.1° | 103.5° |
C27 | C23 | C24 | H18 | 139.2° | 133.0° |
H1 | C12 | C13 | H3 | 51.7° | 180.0° |
H1 | C12 | C13 | H4 | 171.2° | 59.9° |
H2 | C12 | C13 | H3 | 68.6° | 59.9° |
H2 | C12 | C13 | H4 | 51.0° | 180.0° |
H3 | C13 | C14 | H10 | 79.7° | 180.0° |
H3 | C13 | C14 | H11 | 159.8° | 60.0° |
H4 | C13 | C14 | H10 | 39.8° | 60.0° |
H4 | C13 | C14 | H11 | 80.7° | 180.0° |
H5 | C08 | C09 | H7 | 58.9° | 60.0° |
H5 | C08 | C09 | H8 | 61.1° | 180.0° |
H5 | C08 | C09 | H9 | 178.9° | 60.0° |
H6 | C08 | C09 | H7 | 58.9° | 60.0° |
H6 | C08 | C09 | H8 | 179.0° | 60.0° |
H6 | C08 | C09 | H9 | 61.1° | 180.0° |
H7 | C09 | H8 | H9 | 120.0° | 120.1° |
H12 | C17 | C18 | H13 | 0.2° | 0.0° |
H13 | C18 | C19 | H14 | 0.1° | 0.0° |
H14 | C19 | C20 | H15 | 1.2° | 0.0° |
H17 | C24 | C25 | H19 | 30.9° | 25.7° |
H17 | C24 | C25 | H20 | 152.5° | 148.7° |
H18 | C24 | C25 | H19 | 90.8° | 97.8° |
H18 | C24 | C25 | H20 | 30.8° | 25.2° |