KDS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.36Å | 1.39Å | Aromatic |
C27 | C28 | doub | 1.40Å | 1.43Å | Aromatic |
C24 | C23 | doub | 1.41Å | 1.43Å | Aromatic |
C28 | C23 | sing | 1.42Å | 1.36Å | Aromatic |
C28 | C29 | sing | 1.41Å | 1.43Å | Aromatic |
C23 | N22 | sing | 1.34Å | 1.37Å | Aromatic |
C29 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
N22 | C21 | doub | 1.31Å | 1.33Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.51Å | 1.53Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.47Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C18 | C30 | sing | 1.53Å | 1.48Å | |
C30 | C31 | sing | 1.53Å | 1.53Å | |
C16 | N15 | sing | 1.47Å | 1.51Å | |
C31 | N15 | sing | 1.47Å | 1.51Å | |
N15 | C02 | sing | 1.35Å | 1.45Å | |
C02 | N03 | sing | 1.35Å | 1.46Å | |
C02 | O01 | doub | 1.22Å | 1.19Å | |
N03 | C04 | sing | 1.40Å | 1.46Å | |
C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
F10 | C09 | sing | 1.40Å | 1.37Å | |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | O08 | sing | 1.36Å | 1.39Å | |
F12 | C09 | sing | 1.40Å | 1.36Å | |
C09 | O08 | sing | 1.43Å | 1.40Å | |
C09 | F11 | sing | 1.40Å | 1.37Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
N03 | H7 | sing | 0.97Å | 1.00Å | |
C05 | H8 | sing | 1.08Å | 1.08Å | |
C06 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.08Å | 1.08Å | |
C27 | H17 | sing | 1.08Å | 1.08Å | |
C29 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
C31 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C26 | C27 | 120.1° | 120.9° |
C26 | C25 | C24 | 120.0° | 121.1° |
C25 | C26 | H6 | 120.0° | 119.6° |
C26 | C25 | H16 | 120.0° | 119.4° |
C26 | C27 | C28 | 119.9° | 119.6° |
C27 | C26 | H6 | 119.9° | 119.6° |
C26 | C27 | H17 | 120.1° | 120.2° |
C25 | C24 | C23 | 120.0° | 119.7° |
C25 | C24 | H5 | 120.0° | 120.2° |
C24 | C25 | H16 | 120.0° | 119.5° |
C27 | C28 | C23 | 120.0° | 119.6° |
C27 | C28 | C29 | 121.2° | 121.4° |
C28 | C27 | H17 | 120.1° | 120.2° |
C24 | C23 | C28 | 120.0° | 119.1° |
C24 | C23 | N22 | 118.7° | 121.0° |
C23 | C24 | H5 | 120.0° | 120.1° |
C23 | C28 | C29 | 118.8° | 119.0° |
C28 | C23 | N22 | 121.3° | 119.9° |
C28 | C29 | C20 | 118.0° | 118.2° |
C28 | C29 | H18 | 121.0° | 120.9° |
C23 | N22 | C21 | 121.8° | 121.3° |
C29 | C20 | C21 | 120.5° | 119.9° |
C29 | C20 | C19 | 119.6° | 120.0° |
C20 | C29 | H18 | 121.0° | 121.0° |
N22 | C21 | C20 | 119.6° | 121.8° |
N22 | C21 | H4 | 120.2° | 119.1° |
C21 | C20 | C19 | 119.9° | 120.0° |
C20 | C21 | H4 | 120.2° | 119.1° |
C20 | C19 | C18 | 116.3° | 109.5° |
C20 | C19 | H14 | 107.8° | 109.4° |
C20 | C19 | H15 | 107.7° | 109.5° |
C19 | C18 | C17 | 108.2° | 109.5° |
C19 | C18 | C30 | 114.6° | 109.4° |
C19 | C18 | H13 | 107.9° | 109.4° |
C18 | C19 | H14 | 107.7° | 109.5° |
C18 | C19 | H15 | 107.8° | 109.5° |
C18 | C17 | C16 | 110.3° | 109.3° |
C17 | C18 | C30 | 108.6° | 109.5° |
C18 | C17 | H2 | 109.2° | 109.5° |
C18 | C17 | H3 | 109.3° | 109.6° |
C17 | C18 | H13 | 108.7° | 109.5° |
C17 | C16 | N15 | 116.5° | 108.8° |
C16 | C17 | H2 | 109.2° | 109.5° |
C16 | C17 | H3 | 109.3° | 109.5° |
C17 | C16 | H11 | 107.7° | 109.6° |
C17 | C16 | H12 | 107.7° | 109.6° |
C18 | C30 | C31 | 109.0° | 109.3° |
C30 | C18 | H13 | 108.7° | 109.5° |
C18 | C30 | H19 | 109.6° | 109.5° |
C18 | C30 | H20 | 109.6° | 109.5° |
C30 | C31 | N15 | 115.6° | 108.7° |
C31 | C30 | H19 | 109.6° | 109.5° |
C31 | C30 | H20 | 109.6° | 109.5° |
C30 | C31 | H21 | 107.9° | 109.6° |
C30 | C31 | H22 | 107.9° | 109.6° |
C16 | N15 | C31 | 115.6° | 118.7° |
C16 | N15 | C02 | 120.8° | 120.7° |
N15 | C16 | H11 | 107.7° | 109.6° |
N15 | C16 | H12 | 107.7° | 109.6° |
C31 | N15 | C02 | 123.5° | 120.6° |
N15 | C31 | H21 | 107.9° | 109.6° |
N15 | C31 | H22 | 107.9° | 109.6° |
N15 | C02 | N03 | 117.6° | 120.0° |
N15 | C02 | O01 | 120.4° | 120.0° |
N03 | C02 | O01 | 122.1° | 120.0° |
C02 | N03 | C04 | 123.6° | 120.0° |
C02 | N03 | H7 | 118.2° | 120.1° |
N03 | C04 | C05 | 119.3° | 120.0° |
N03 | C04 | C14 | 120.5° | 120.0° |
C04 | N03 | H7 | 118.2° | 119.9° |
C04 | C05 | C06 | 120.1° | 120.0° |
C05 | C04 | C14 | 120.2° | 120.0° |
C04 | C05 | H8 | 120.0° | 120.0° |
C05 | C06 | C07 | 119.5° | 120.0° |
C06 | C05 | H8 | 120.0° | 120.0° |
C05 | C06 | H9 | 120.2° | 120.0° |
C04 | C14 | C13 | 120.0° | 120.0° |
C04 | C14 | H10 | 120.0° | 120.0° |
C06 | C07 | C13 | 120.9° | 120.0° |
C06 | C07 | O08 | 119.2° | 120.0° |
C07 | C06 | H9 | 120.3° | 120.0° |
F10 | C09 | F12 | 108.5° | 109.5° |
F10 | C09 | O08 | 109.4° | 109.5° |
F10 | C09 | F11 | 110.1° | 109.5° |
C14 | C13 | C07 | 119.3° | 120.0° |
C14 | C13 | H1 | 120.3° | 120.0° |
C13 | C14 | H10 | 120.0° | 120.0° |
C13 | C07 | O08 | 119.9° | 120.0° |
C07 | C13 | H1 | 120.4° | 119.9° |
C07 | O08 | C09 | 111.9° | 117.0° |
F12 | C09 | O08 | 109.9° | 109.4° |
F12 | C09 | F11 | 109.8° | 109.5° |
O08 | C09 | F11 | 109.1° | 109.5° |
H2 | C17 | H3 | 109.5° | 109.4° |
H11 | C16 | H12 | 109.5° | 109.7° |
H14 | C19 | H15 | 109.5° | 109.5° |
H19 | C30 | H20 | 109.5° | 109.5° |
H21 | C31 | H22 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C26 | C27 | H6 | 180.0° | 180.0° |
C26 | C25 | C24 | H16 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 0.0° | 0.1° |
C26 | C25 | C24 | C23 | 0.1° | 0.0° |
C26 | C25 | C24 | H5 | 179.9° | 180.0° |
C25 | C26 | C27 | H17 | 179.9° | 180.0° |
C27 | C26 | C25 | C24 | 0.0° | 0.0° |
C26 | C27 | C28 | H17 | 180.0° | 179.9° |
C26 | C27 | C28 | C23 | 0.0° | 0.0° |
C26 | C27 | C28 | C29 | 180.0° | 179.7° |
C27 | C26 | C25 | H16 | 180.0° | 179.9° |
C25 | C24 | C23 | H5 | 180.0° | 179.9° |
C25 | C24 | C23 | C28 | 0.1° | 0.1° |
C25 | C24 | C23 | N22 | 180.0° | 180.0° |
C24 | C25 | C26 | H6 | 180.0° | 180.0° |
C27 | C28 | C23 | C24 | 0.0° | 0.1° |
C27 | C28 | C23 | C29 | 180.0° | 179.7° |
C27 | C28 | C23 | N22 | 180.0° | 179.9° |
C27 | C28 | C29 | C20 | 179.4° | 179.7° |
C28 | C27 | C26 | H6 | 180.0° | 180.0° |
C27 | C28 | C29 | H18 | 0.6° | 0.3° |
C24 | C23 | C28 | N22 | 180.0° | 179.9° |
C24 | C23 | C28 | C29 | 179.9° | 179.8° |
C24 | C23 | N22 | C21 | 179.8° | 179.9° |
C23 | C24 | C25 | H16 | 179.9° | 180.0° |
C23 | C28 | C29 | C20 | 0.6° | 0.6° |
C28 | C23 | N22 | C21 | 0.2° | 0.1° |
C28 | C23 | C24 | H5 | 179.9° | 180.0° |
C23 | C28 | C27 | H17 | 180.0° | 179.9° |
C23 | C28 | C29 | H18 | 179.4° | 180.0° |
C29 | C28 | C23 | N22 | 0.0° | 0.4° |
C28 | C29 | C20 | H18 | 180.0° | 179.4° |
C28 | C29 | C20 | C21 | 1.3° | 0.6° |
C28 | C29 | C20 | C19 | 179.1° | 179.8° |
C29 | C28 | C27 | H17 | 0.0° | 0.2° |
C23 | N22 | C21 | C20 | 0.9° | 0.0° |
C23 | N22 | C21 | H4 | 179.1° | 179.9° |
N22 | C23 | C24 | H5 | 0.0° | 0.1° |
C29 | C20 | C21 | N22 | 1.5° | 0.3° |
C29 | C20 | C21 | C19 | 177.8° | 179.7° |
C29 | C20 | C19 | C18 | 97.4° | 89.7° |
C29 | C20 | C21 | H4 | 178.5° | 179.7° |
C29 | C20 | C19 | H14 | 23.6° | 30.3° |
C29 | C20 | C19 | H15 | 141.7° | 150.3° |
N22 | C21 | C20 | H4 | 180.0° | 179.9° |
N22 | C21 | C20 | C19 | 179.3° | 179.9° |
C21 | C20 | C19 | C18 | 84.8° | 90.0° |
C21 | C20 | C19 | H14 | 154.2° | 150.0° |
C21 | C20 | C19 | H15 | 36.1° | 30.0° |
C21 | C20 | C29 | H18 | 178.7° | 179.9° |
C20 | C19 | C18 | H14 | 121.0° | 120.0° |
C20 | C19 | C18 | H15 | 121.0° | 120.0° |
C20 | C19 | C18 | C17 | 128.5° | 175.0° |
C20 | C19 | C18 | C30 | 7.2° | 65.0° |
C19 | C20 | C21 | H4 | 0.7° | 0.0° |
C20 | C19 | C18 | H13 | 114.0° | 55.0° |
C20 | C19 | H14 | H15 | 116.9° | 120.0° |
C19 | C20 | C29 | H18 | 0.9° | 0.4° |
C19 | C18 | C17 | C30 | 124.9° | 120.0° |
C19 | C18 | C17 | H13 | 117.0° | 120.0° |
C19 | C18 | C17 | C16 | 170.2° | 178.6° |
C19 | C18 | C30 | H13 | 120.8° | 119.9° |
C19 | C18 | C30 | C31 | 171.7° | 178.6° |
C19 | C18 | C17 | H2 | 69.7° | 58.7° |
C19 | C18 | C17 | H3 | 50.0° | 61.4° |
C18 | C19 | H14 | H15 | 116.9° | 120.0° |
C19 | C18 | C30 | H19 | 51.7° | 58.7° |
C19 | C18 | C30 | H20 | 68.4° | 61.4° |
C18 | C17 | C16 | H2 | 120.1° | 120.0° |
C18 | C17 | C16 | H3 | 120.1° | 120.0° |
C17 | C18 | C30 | H13 | 118.1° | 120.1° |
C17 | C18 | C30 | C31 | 67.2° | 61.4° |
C18 | C17 | C16 | N15 | 44.5° | 54.7° |
C18 | C17 | H2 | H3 | 119.6° | 120.1° |
C18 | C17 | C16 | H11 | 165.5° | 174.4° |
C18 | C17 | C16 | H12 | 76.5° | 65.1° |
C17 | C18 | C19 | H14 | 7.5° | 65.0° |
C17 | C18 | C19 | H15 | 110.5° | 55.0° |
C17 | C18 | C30 | H19 | 172.9° | 178.7° |
C17 | C18 | C30 | H20 | 52.7° | 58.6° |
C16 | C17 | C18 | C30 | 64.9° | 61.4° |
C17 | C16 | N15 | H11 | 121.0° | 119.8° |
C17 | C16 | N15 | H12 | 121.0° | 119.8° |
C17 | C16 | N15 | C31 | 27.0° | 53.6° |
C17 | C16 | N15 | C02 | 154.5° | 126.4° |
C16 | C17 | H2 | H3 | 119.6° | 120.0° |
C17 | C16 | H11 | H12 | 116.8° | 120.4° |
C16 | C17 | C18 | H13 | 53.1° | 58.6° |
C18 | C30 | C31 | H19 | 120.0° | 119.9° |
C18 | C30 | C31 | H20 | 119.9° | 120.0° |
C18 | C30 | C31 | N15 | 49.3° | 54.7° |
C30 | C18 | C17 | H2 | 55.2° | 178.6° |
C30 | C18 | C17 | H3 | 174.9° | 58.6° |
C30 | C18 | C19 | H14 | 113.8° | 55.0° |
C30 | C18 | C19 | H15 | 128.2° | 175.0° |
C18 | C30 | H19 | H20 | 120.3° | 120.1° |
C18 | C30 | C31 | H21 | 71.5° | 174.4° |
C18 | C30 | C31 | H22 | 170.2° | 65.1° |
C30 | C31 | N15 | C16 | 29.5° | 53.7° |
C30 | C31 | N15 | H21 | 120.9° | 119.7° |
C30 | C31 | N15 | H22 | 120.9° | 119.8° |
C30 | C31 | N15 | C02 | 152.0° | 126.4° |
C31 | C30 | C18 | H13 | 50.9° | 58.7° |
C31 | C30 | H19 | H20 | 120.2° | 120.1° |
C30 | C31 | H21 | H22 | 117.2° | 120.4° |
C16 | N15 | C31 | C02 | 178.5° | 180.0° |
C16 | N15 | C02 | N03 | 1.1° | 174.7° |
C16 | N15 | C02 | O01 | 179.5° | 5.2° |
N15 | C16 | C17 | H2 | 75.6° | 174.7° |
N15 | C16 | C17 | H3 | 164.7° | 65.3° |
N15 | C16 | H11 | H12 | 116.8° | 120.4° |
C16 | N15 | C31 | H21 | 91.4° | 173.4° |
C16 | N15 | C31 | H22 | 150.4° | 66.1° |
C31 | N15 | C02 | N03 | 179.5° | 5.3° |
C31 | N15 | C02 | O01 | 1.1° | 174.8° |
C31 | N15 | C16 | H11 | 148.0° | 173.4° |
C31 | N15 | C16 | H12 | 94.0° | 66.2° |
N15 | C31 | C30 | H19 | 169.3° | 174.6° |
N15 | C31 | C30 | H20 | 70.6° | 65.3° |
N15 | C31 | H21 | H22 | 117.2° | 120.4° |
N15 | C02 | N03 | O01 | 179.4° | 179.9° |
N15 | C02 | N03 | C04 | 178.6° | 170.4° |
N15 | C02 | N03 | H7 | 1.4° | 9.7° |
C02 | N15 | C16 | H11 | 33.5° | 6.6° |
C02 | N15 | C16 | H12 | 84.5° | 113.8° |
C02 | N15 | C31 | H21 | 87.1° | 6.7° |
C02 | N15 | C31 | H22 | 31.1° | 113.8° |
C02 | N03 | C04 | H7 | 180.0° | 179.9° |
C02 | N03 | C04 | C05 | 46.9° | 29.3° |
C02 | N03 | C04 | C14 | 135.2° | 150.7° |
O01 | C02 | N03 | C04 | 0.8° | 9.5° |
O01 | C02 | N03 | H7 | 179.2° | 170.4° |
N03 | C04 | C05 | C14 | 177.9° | 180.0° |
N03 | C04 | C05 | C06 | 179.2° | 179.7° |
N03 | C04 | C14 | C13 | 179.1° | 180.0° |
N03 | C04 | C05 | H8 | 0.8° | 0.0° |
N03 | C04 | C14 | H10 | 0.9° | 0.0° |
C04 | C05 | C06 | H8 | 180.0° | 179.7° |
C04 | C05 | C06 | C07 | 0.7° | 0.3° |
C05 | C04 | C14 | C13 | 1.3° | 0.0° |
C05 | C04 | N03 | H7 | 133.1° | 150.6° |
C04 | C05 | C06 | H9 | 179.3° | 180.0° |
C05 | C04 | C14 | H10 | 178.7° | 180.0° |
C06 | C05 | C04 | C14 | 1.4° | 0.3° |
C05 | C06 | C07 | H9 | 180.0° | 179.7° |
C05 | C06 | C07 | C13 | 0.0° | 0.0° |
C05 | C06 | C07 | O08 | 179.4° | 180.0° |
C04 | C14 | C13 | H10 | 180.0° | 180.0° |
C04 | C14 | C13 | C07 | 0.6° | 0.3° |
C04 | C14 | C13 | H1 | 179.4° | 180.0° |
C14 | C04 | N03 | H7 | 44.8° | 29.4° |
C14 | C04 | C05 | H8 | 178.6° | 180.0° |
C06 | C07 | C13 | C14 | 0.0° | 0.2° |
C06 | C07 | C13 | O08 | 179.4° | 180.0° |
C06 | C07 | O08 | C09 | 102.4° | 180.0° |
C06 | C07 | C13 | H1 | 180.0° | 179.9° |
C07 | C06 | C05 | H8 | 179.3° | 180.0° |
F10 | C09 | O08 | C07 | 17.5° | 60.0° |
F10 | C09 | F12 | O08 | 119.6° | 120.0° |
F10 | C09 | F12 | F11 | 120.4° | 120.0° |
F10 | C09 | O08 | F11 | 120.5° | 120.1° |
C14 | C13 | C07 | H1 | 180.0° | 179.7° |
C14 | C13 | C07 | O08 | 179.5° | 179.7° |
C13 | C07 | O08 | C09 | 77.0° | 0.0° |
C13 | C07 | C06 | H9 | 179.9° | 179.8° |
C07 | C13 | C14 | H10 | 179.4° | 179.8° |
C07 | O08 | C09 | F12 | 136.5° | 180.0° |
C07 | O08 | C09 | F11 | 103.0° | 60.0° |
O08 | C07 | C13 | H1 | 0.5° | 0.1° |
O08 | C07 | C06 | H9 | 0.6° | 0.3° |
F12 | C09 | O08 | F11 | 120.5° | 120.0° |
H1 | C13 | C14 | H10 | 0.6° | 0.1° |
H2 | C17 | C16 | H11 | 45.4° | 65.6° |
H2 | C17 | C16 | H12 | 163.4° | 54.9° |
H2 | C17 | C18 | H13 | 173.2° | 61.3° |
H3 | C17 | C16 | H11 | 74.3° | 54.4° |
H3 | C17 | C16 | H12 | 43.7° | 174.8° |
H3 | C17 | C18 | H13 | 67.0° | 178.6° |
H5 | C24 | C25 | H16 | 0.1° | 0.0° |
H6 | C26 | C25 | H16 | 0.0° | 0.0° |
H6 | C26 | C27 | H17 | 0.1° | 0.1° |
H8 | C05 | C06 | H9 | 0.8° | 0.3° |
H13 | C18 | C19 | H14 | 125.1° | 175.0° |
H13 | C18 | C19 | H15 | 7.0° | 65.0° |
H13 | C18 | C30 | H19 | 69.0° | 61.3° |
H13 | C18 | C30 | H20 | 170.8° | 178.7° |
H19 | C30 | C31 | H21 | 48.4° | 65.7° |
H19 | C30 | C31 | H22 | 69.8° | 54.8° |
H20 | C30 | C31 | H21 | 168.5° | 54.4° |
H20 | C30 | C31 | H22 | 50.3° | 174.9° |