WCV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C08 | C07 | sing | 1.53Å | 1.52Å | |
C08 | C09 | sing | 1.53Å | 1.55Å | |
O01 | C02 | doub | 1.21Å | 1.20Å | |
C07 | N06 | sing | 1.47Å | 1.43Å | |
C09 | C10 | sing | 1.51Å | 1.58Å | |
C02 | N06 | sing | 1.35Å | 1.49Å | |
C02 | C03 | sing | 1.51Å | 1.54Å | |
N06 | C26 | sing | 1.40Å | 1.48Å | |
C04 | C03 | sing | 1.53Å | 1.52Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C03 | C05 | sing | 1.53Å | 1.53Å | |
C10 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
C26 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
C25 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
C13 | N14 | sing | 1.40Å | 1.47Å | |
N14 | C15 | sing | 1.39Å | 1.47Å | |
C21 | C20 | trip | 1.17Å | 1.19Å | |
C15 | N16 | doub | 1.33Å | 1.33Å | Aromatic |
C15 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.47Å | 1.53Å | |
N16 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
C19 | N18 | sing | 1.47Å | 1.47Å | |
C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | N18 | sing | 1.38Å | 1.46Å | |
C17 | N22 | doub | 1.33Å | 1.32Å | Aromatic |
C23 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
C23 | H1 | sing | 1.08Å | 1.08Å | |
C25 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.05Å | 1.06Å | |
C24 | H19 | sing | 1.08Å | 1.08Å | |
N14 | H20 | sing | 0.97Å | 1.00Å | |
N18 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C08 | C09 | 117.2° | 108.9° |
C08 | C07 | N06 | 111.0° | 107.7° |
C08 | C07 | H8 | 109.1° | 109.8° |
C08 | C07 | H9 | 109.1° | 109.9° |
C07 | C08 | H10 | 107.5° | 109.6° |
C07 | C08 | H11 | 107.5° | 109.5° |
C08 | C09 | C10 | 114.9° | 110.5° |
C09 | C08 | H10 | 107.5° | 109.6° |
C09 | C08 | H11 | 107.5° | 109.6° |
C08 | C09 | H12 | 108.1° | 109.3° |
C08 | C09 | H13 | 108.1° | 109.3° |
O01 | C02 | N06 | 119.1° | 120.0° |
O01 | C02 | C03 | 119.5° | 120.0° |
C07 | N06 | C02 | 119.9° | 120.6° |
C07 | N06 | C26 | 116.1° | 118.9° |
N06 | C07 | H8 | 109.1° | 109.8° |
N06 | C07 | H9 | 109.1° | 109.8° |
C09 | C10 | C26 | 118.3° | 121.5° |
C09 | C10 | C11 | 122.7° | 118.8° |
C10 | C09 | H12 | 108.1° | 109.2° |
C10 | C09 | H13 | 108.1° | 109.3° |
N06 | C02 | C03 | 121.3° | 120.0° |
C02 | N06 | C26 | 124.0° | 120.5° |
C02 | C03 | C04 | 115.1° | 117.5° |
C02 | C03 | C05 | 117.8° | 117.5° |
C02 | C03 | H3 | 116.9° | 115.5° |
N06 | C26 | C10 | 119.0° | 120.8° |
N06 | C26 | C25 | 121.2° | 119.1° |
C03 | C04 | C05 | 60.1° | 60.0° |
C04 | C03 | C05 | 60.5° | 60.0° |
C04 | C03 | H3 | 117.4° | 117.5° |
C03 | C04 | H4 | 120.0° | 117.5° |
C03 | C04 | H5 | 120.0° | 117.5° |
C04 | C05 | C03 | 59.4° | 60.0° |
C05 | C04 | H4 | 120.0° | 117.5° |
C05 | C04 | H5 | 120.0° | 117.5° |
C04 | C05 | H6 | 120.1° | 117.5° |
C04 | C05 | H7 | 120.1° | 117.5° |
C05 | C03 | H3 | 117.2° | 117.5° |
C03 | C05 | H6 | 120.1° | 117.5° |
C03 | C05 | H7 | 120.1° | 117.5° |
C26 | C10 | C11 | 119.0° | 119.7° |
C10 | C26 | C25 | 119.7° | 120.1° |
C10 | C11 | C12 | 121.0° | 120.4° |
C10 | C11 | H14 | 119.5° | 119.8° |
C26 | C25 | C13 | 122.0° | 120.0° |
C26 | C25 | H2 | 119.0° | 120.0° |
C11 | C12 | C13 | 119.4° | 120.1° |
C12 | C11 | H14 | 119.5° | 119.8° |
C11 | C12 | H15 | 120.3° | 120.0° |
C25 | C13 | C12 | 118.8° | 119.7° |
C25 | C13 | N14 | 114.5° | 120.1° |
C13 | C25 | H2 | 119.0° | 120.0° |
C12 | C13 | N14 | 126.7° | 120.2° |
C13 | C12 | H15 | 120.3° | 119.9° |
C13 | N14 | C15 | 126.7° | 120.0° |
C13 | N14 | H20 | 116.6° | 120.0° |
N14 | C15 | N16 | 120.7° | 120.5° |
N14 | C15 | C24 | 118.9° | 120.4° |
C15 | N14 | H20 | 116.7° | 120.0° |
C21 | C20 | C19 | 179.2° | 180.0° |
C20 | C21 | H18 | 180.0° | 180.0° |
N16 | C15 | C24 | 120.4° | 119.0° |
C15 | N16 | C17 | 119.7° | 120.6° |
C15 | C24 | C23 | 117.1° | 118.5° |
C15 | C24 | H19 | 121.4° | 120.7° |
C20 | C19 | N18 | 108.6° | 109.5° |
C20 | C19 | H16 | 109.7° | 109.5° |
C20 | C19 | H17 | 109.7° | 109.5° |
N16 | C17 | N18 | 117.3° | 119.2° |
N16 | C17 | N22 | 122.6° | 121.7° |
C19 | N18 | C17 | 116.8° | 120.0° |
N18 | C19 | H16 | 109.7° | 109.5° |
N18 | C19 | H17 | 109.7° | 109.4° |
C19 | N18 | H21 | 107.6° | 120.0° |
C24 | C23 | N22 | 120.0° | 119.3° |
C24 | C23 | H1 | 120.0° | 120.3° |
C23 | C24 | H19 | 121.5° | 120.8° |
N18 | C17 | N22 | 120.1° | 119.2° |
C17 | N18 | H21 | 107.6° | 120.0° |
C17 | N22 | C23 | 120.3° | 120.9° |
N22 | C23 | H1 | 120.0° | 120.3° |
H4 | C04 | H5 | 109.5° | 115.6° |
H6 | C05 | H7 | 109.5° | 115.6° |
H8 | C07 | H9 | 109.4° | 109.9° |
H10 | C08 | H11 | 109.5° | 109.7° |
H12 | C09 | H13 | 109.5° | 109.3° |
H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C08 | C09 | H10 | 121.1° | 119.9° |
C07 | C08 | C09 | H11 | 121.1° | 119.8° |
C08 | C07 | N06 | H8 | 120.2° | 119.5° |
C08 | C07 | N06 | H9 | 120.2° | 119.6° |
C07 | C08 | C09 | C10 | 0.1° | 51.5° |
C08 | C07 | N06 | C02 | 121.5° | 135.4° |
C08 | C07 | N06 | C26 | 56.9° | 44.7° |
C08 | C07 | H8 | H9 | 119.3° | 120.9° |
C07 | C08 | H10 | H11 | 116.5° | 120.3° |
C07 | C08 | C09 | H12 | 120.9° | 68.7° |
C07 | C08 | C09 | H13 | 120.7° | 171.8° |
C09 | C08 | C07 | N06 | 36.3° | 63.3° |
C08 | C09 | C10 | H12 | 120.8° | 120.3° |
C08 | C09 | C10 | H13 | 120.8° | 120.3° |
C08 | C09 | C10 | C26 | 18.9° | 20.9° |
C08 | C09 | C10 | C11 | 161.5° | 159.4° |
C09 | C08 | C07 | H8 | 84.0° | 56.3° |
C09 | C08 | C07 | H9 | 156.5° | 177.2° |
C09 | C08 | H10 | H11 | 116.5° | 120.3° |
C08 | C09 | H12 | H13 | 117.5° | 119.5° |
O01 | C02 | N06 | C07 | 1.8° | 173.9° |
O01 | C02 | N06 | C03 | 179.5° | 179.9° |
O01 | C02 | N06 | C26 | 179.8° | 6.2° |
O01 | C02 | C03 | C04 | 4.0° | 68.7° |
O01 | C02 | C03 | C05 | 64.4° | 0.0° |
O01 | C02 | C03 | H3 | 147.8° | 145.6° |
C07 | N06 | C02 | C26 | 178.4° | 179.9° |
C07 | N06 | C02 | C03 | 177.7° | 6.1° |
C07 | N06 | C26 | C10 | 39.4° | 13.6° |
C07 | N06 | C26 | C25 | 138.6° | 166.6° |
N06 | C07 | H8 | H9 | 119.3° | 120.8° |
N06 | C07 | C08 | H10 | 84.8° | 56.6° |
N06 | C07 | C08 | H11 | 157.4° | 176.9° |
C09 | C10 | C26 | N06 | 0.8° | 0.7° |
C09 | C10 | C26 | C11 | 179.6° | 179.8° |
C09 | C10 | C26 | C25 | 178.8° | 179.6° |
C09 | C10 | C11 | C12 | 180.0° | 179.7° |
C10 | C09 | C08 | H10 | 121.0° | 68.4° |
C10 | C09 | C08 | H11 | 121.2° | 171.3° |
C10 | C09 | H12 | H13 | 117.5° | 119.5° |
C09 | C10 | C11 | H14 | 0.1° | 0.4° |
N06 | C02 | C03 | C04 | 175.5° | 111.4° |
N06 | C02 | C03 | C05 | 116.1° | 180.0° |
C02 | N06 | C26 | C10 | 139.0° | 166.4° |
C02 | N06 | C26 | C25 | 43.0° | 13.3° |
N06 | C02 | C03 | H3 | 31.7° | 34.3° |
C02 | N06 | C07 | H8 | 118.2° | 105.1° |
C02 | N06 | C07 | H9 | 1.3° | 15.8° |
C03 | C02 | N06 | C26 | 0.6° | 173.9° |
C02 | C03 | C04 | C05 | 109.0° | 107.5° |
C02 | C03 | C04 | H3 | 143.6° | 145.0° |
C02 | C03 | C05 | H3 | 147.7° | 145.0° |
C02 | C03 | C04 | H4 | 0.5° | 0.0° |
C02 | C03 | C04 | H5 | 141.5° | 145.0° |
C02 | C03 | C05 | H6 | 4.6° | 145.0° |
C02 | C03 | C05 | H7 | 146.0° | 0.0° |
N06 | C26 | C10 | C25 | 178.0° | 179.7° |
N06 | C26 | C10 | C11 | 179.6° | 179.5° |
N06 | C26 | C25 | C13 | 179.8° | 179.6° |
N06 | C26 | C25 | H2 | 0.2° | 0.7° |
C26 | N06 | C07 | H8 | 63.3° | 74.8° |
C26 | N06 | C07 | H9 | 177.2° | 164.3° |
C03 | C04 | C05 | H4 | 109.5° | 107.5° |
C03 | C04 | C05 | H5 | 109.5° | 107.5° |
C04 | C03 | C05 | H3 | 107.7° | 107.5° |
C03 | C04 | H4 | H5 | 144.7° | 145.6° |
C03 | C04 | C05 | H6 | 109.3° | 107.4° |
C03 | C04 | C05 | H7 | 109.3° | 107.5° |
C05 | C04 | H4 | H5 | 144.6° | 145.7° |
C04 | C05 | H6 | H7 | 145.0° | 145.7° |
C03 | C05 | H6 | H7 | 145.0° | 145.7° |
C26 | C10 | C11 | C12 | 0.3° | 0.1° |
C10 | C26 | C25 | C13 | 1.8° | 0.1° |
C10 | C26 | C25 | H2 | 178.2° | 179.6° |
C26 | C10 | C09 | H12 | 101.9° | 99.4° |
C26 | C10 | C09 | H13 | 139.6° | 141.1° |
C26 | C10 | C11 | H14 | 179.7° | 179.8° |
C11 | C10 | C26 | C25 | 1.6° | 0.2° |
C10 | C11 | C12 | H14 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.7° | 0.1° |
C11 | C10 | C09 | H12 | 77.7° | 80.4° |
C11 | C10 | C09 | H13 | 40.7° | 39.1° |
C10 | C11 | C12 | H15 | 179.3° | 180.0° |
C26 | C25 | C13 | H2 | 180.0° | 179.7° |
C26 | C25 | C13 | C12 | 0.8° | 0.1° |
C26 | C25 | C13 | N14 | 178.6° | 179.7° |
C11 | C12 | C13 | C25 | 0.5° | 0.2° |
C11 | C12 | C13 | H15 | 180.0° | 180.0° |
C11 | C12 | C13 | N14 | 179.7° | 179.6° |
C25 | C13 | C12 | N14 | 179.2° | 179.8° |
C25 | C13 | N14 | C15 | 162.7° | 147.2° |
C25 | C13 | C12 | H15 | 179.5° | 179.9° |
C25 | C13 | N14 | H20 | 17.3° | 32.8° |
C12 | C13 | N14 | C15 | 18.0° | 33.0° |
C12 | C13 | C25 | H2 | 179.2° | 179.7° |
C13 | C12 | C11 | H14 | 179.3° | 180.0° |
C12 | C13 | N14 | H20 | 162.0° | 147.0° |
C13 | N14 | C15 | H20 | 180.0° | 180.0° |
C13 | N14 | C15 | N16 | 1.2° | 5.5° |
C13 | N14 | C15 | C24 | 179.2° | 174.2° |
N14 | C13 | C25 | H2 | 1.4° | 0.0° |
N14 | C13 | C12 | H15 | 0.3° | 0.3° |
N14 | C15 | N16 | C24 | 179.6° | 179.7° |
N14 | C15 | N16 | C17 | 179.8° | 179.9° |
N14 | C15 | C24 | C23 | 179.9° | 179.7° |
N14 | C15 | C24 | H19 | 0.0° | 0.4° |
C21 | C20 | C19 | N18 | 20.3° | 81.1° |
C21 | C20 | C19 | H16 | 99.5° | 38.9° |
C21 | C20 | C19 | H17 | 140.2° | 158.9° |
N16 | C15 | C24 | C23 | 0.5° | 0.0° |
C15 | N16 | C17 | N18 | 179.9° | 180.0° |
C15 | N16 | C17 | N22 | 0.5° | 0.5° |
N16 | C15 | C24 | H19 | 179.5° | 180.0° |
N16 | C15 | N14 | H20 | 178.8° | 174.5° |
C24 | C15 | N16 | C17 | 0.7° | 0.3° |
C15 | C24 | C23 | H19 | 180.0° | 179.9° |
C15 | C24 | C23 | N22 | 0.1° | 0.0° |
C15 | C24 | C23 | H1 | 179.9° | 179.8° |
C24 | C15 | N14 | H20 | 0.8° | 5.8° |
C20 | C19 | N18 | H16 | 119.9° | 120.0° |
C20 | C19 | N18 | H17 | 119.9° | 120.0° |
C20 | C19 | N18 | C17 | 76.8° | 180.0° |
C20 | C19 | H16 | H17 | 120.4° | 120.0° |
C19 | C20 | C21 | H18 | 123.9° | 141.4° |
C20 | C19 | N18 | H21 | 44.3° | 0.0° |
N16 | C17 | N18 | C19 | 11.1° | 179.5° |
N16 | C17 | N18 | N22 | 179.6° | 179.5° |
N16 | C17 | N22 | C23 | 0.1° | 0.5° |
N16 | C17 | N18 | H21 | 132.2° | 0.5° |
C19 | N18 | C17 | H21 | 121.1° | 180.0° |
C19 | N18 | C17 | N22 | 169.2° | 0.0° |
N18 | C19 | H16 | H17 | 120.4° | 120.0° |
C24 | C23 | N22 | C17 | 0.1° | 0.3° |
C24 | C23 | N22 | H1 | 180.0° | 179.7° |
N18 | C17 | N22 | C23 | 179.7° | 180.0° |
C17 | N18 | C19 | H16 | 163.3° | 60.0° |
C17 | N18 | C19 | H17 | 43.1° | 60.0° |
C17 | N22 | C23 | H1 | 179.9° | 180.0° |
N22 | C17 | N18 | H21 | 48.2° | 180.0° |
N22 | C23 | C24 | H19 | 179.9° | 180.0° |
H1 | C23 | C24 | H19 | 0.0° | 0.3° |
H3 | C03 | C04 | H4 | 143.2° | 145.0° |
H3 | C03 | C04 | H5 | 2.2° | 0.0° |
H3 | C03 | C05 | H6 | 143.1° | 0.1° |
H3 | C03 | C05 | H7 | 1.7° | 145.0° |
H4 | C04 | C05 | H6 | 0.2° | 145.1° |
H4 | C04 | C05 | H7 | 141.2° | 0.0° |
H5 | C04 | C05 | H6 | 141.1° | 0.0° |
H5 | C04 | C05 | H7 | 0.2° | 145.1° |
H8 | C07 | C08 | H10 | 154.9° | 176.2° |
H8 | C07 | C08 | H11 | 37.1° | 63.5° |
H9 | C07 | C08 | H10 | 35.4° | 62.9° |
H9 | C07 | C08 | H11 | 82.4° | 57.4° |
H10 | C08 | C09 | H12 | 0.2° | 171.4° |
H10 | C08 | C09 | H13 | 118.2° | 51.9° |
H11 | C08 | C09 | H12 | 118.0° | 51.1° |
H11 | C08 | C09 | H13 | 0.5° | 68.5° |
H14 | C11 | C12 | H15 | 0.7° | 0.1° |
H16 | C19 | N18 | H21 | 75.6° | 120.0° |
H17 | C19 | N18 | H21 | 164.2° | 120.0° |