DQ5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
C25 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
C27 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
C24 | N23 | doub | 1.33Å | 1.39Å | Aromatic |
C24 | C29 | sing | 1.41Å | 1.39Å | Aromatic |
N23 | C22 | sing | 1.32Å | 1.40Å | Aromatic |
C28 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
C29 | C16 | doub | 1.41Å | 1.44Å | Aromatic |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.53Å | 1.51Å | |
C16 | C17 | sing | 1.39Å | 1.47Å | Aromatic |
C16 | N01 | sing | 1.39Å | 1.48Å | |
O14 | N13 | sing | 1.42Å | 1.38Å | |
C17 | C18 | sing | 1.51Å | 1.52Å | |
N01 | C02 | sing | 1.47Å | 1.47Å | |
C20 | C19 | sing | 1.53Å | 1.51Å | |
N13 | C12 | doub | 1.29Å | 1.30Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C12 | C11 | sing | 1.48Å | 1.52Å | |
C02 | C03 | sing | 1.53Å | 1.55Å | |
C11 | N15 | doub | 1.33Å | 1.37Å | Aromatic |
C11 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
C03 | C04 | sing | 1.53Å | 1.56Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
N15 | C06 | sing | 1.32Å | 1.38Å | Aromatic |
O10 | C09 | sing | 1.36Å | 1.42Å | |
C09 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
C06 | C05 | sing | 1.51Å | 1.54Å | |
C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
C02 | H1 | sing | 1.09Å | 1.10Å | |
C02 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C18 | 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 | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.08Å | 1.08Å | |
C26 | H21 | sing | 1.08Å | 1.08Å | |
C27 | H22 | sing | 1.08Å | 1.08Å | |
C28 | H23 | sing | 1.08Å | 1.08Å | |
N01 | H24 | sing | 1.01Å | 1.00Å | |
O10 | H25 | sing | 0.97Å | 0.95Å | |
O14 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C26 | C27 | 119.2° | 121.1° |
C26 | C25 | C24 | 120.2° | 119.8° |
C26 | C25 | H20 | 119.9° | 120.1° |
C25 | C26 | H21 | 120.4° | 119.4° |
C26 | C27 | C28 | 120.3° | 120.8° |
C27 | C26 | H21 | 120.4° | 119.5° |
C26 | C27 | H22 | 119.9° | 119.6° |
C25 | C24 | N23 | 119.1° | 121.3° |
C25 | C24 | C29 | 121.1° | 119.0° |
C24 | C25 | H20 | 119.9° | 120.1° |
C27 | C28 | C29 | 121.0° | 119.6° |
C28 | C27 | H22 | 119.8° | 119.6° |
C27 | C28 | H23 | 119.5° | 120.2° |
N23 | C24 | C29 | 119.8° | 119.7° |
C24 | N23 | C22 | 120.8° | 122.6° |
C24 | C29 | C28 | 118.3° | 119.8° |
C24 | C29 | C16 | 121.1° | 118.6° |
N23 | C22 | C21 | 112.4° | 117.0° |
N23 | C22 | C17 | 122.8° | 120.9° |
C28 | C29 | C16 | 120.6° | 121.6° |
C29 | C28 | H23 | 119.5° | 120.1° |
C29 | C16 | C17 | 118.4° | 118.4° |
C29 | C16 | N01 | 116.9° | 120.8° |
C21 | C22 | C17 | 124.8° | 122.1° |
C22 | C21 | C20 | 114.2° | 110.6° |
C22 | C21 | H18 | 108.3° | 109.3° |
C22 | C21 | H19 | 108.3° | 109.2° |
C22 | C17 | C16 | 117.0° | 119.7° |
C22 | C17 | C18 | 119.0° | 122.8° |
C21 | C20 | C19 | 113.7° | 108.4° |
C21 | C20 | H16 | 108.4° | 109.6° |
C21 | C20 | H17 | 108.4° | 109.9° |
C20 | C21 | H18 | 108.2° | 109.2° |
C20 | C21 | H19 | 108.3° | 109.2° |
C17 | C16 | N01 | 124.7° | 120.8° |
C16 | C17 | C18 | 124.0° | 117.5° |
C16 | N01 | C02 | 126.7° | 111.0° |
C16 | N01 | H24 | 105.0° | 111.0° |
O14 | N13 | C12 | 115.8° | 120.0° |
N13 | O14 | H26 | 109.5° | 114.0° |
C17 | C18 | C19 | 115.5° | 110.5° |
C17 | C18 | H12 | 108.0° | 109.3° |
C17 | C18 | H13 | 107.9° | 109.2° |
N01 | C02 | C03 | 112.9° | 109.5° |
N01 | C02 | H1 | 108.6° | 109.5° |
N01 | C02 | H2 | 108.6° | 109.5° |
C02 | N01 | H24 | 105.0° | 111.0° |
C20 | C19 | C18 | 114.2° | 108.3° |
C20 | C19 | H14 | 108.3° | 109.7° |
C20 | C19 | H15 | 108.3° | 109.7° |
C19 | C20 | H16 | 108.4° | 109.6° |
C19 | C20 | H17 | 108.4° | 109.7° |
N13 | C12 | C11 | 123.3° | 120.0° |
N13 | C12 | H11 | 118.4° | 120.0° |
C19 | C18 | H12 | 107.9° | 109.3° |
C19 | C18 | H13 | 108.0° | 109.2° |
C18 | C19 | H14 | 108.3° | 109.7° |
C18 | C19 | H15 | 108.2° | 109.7° |
C12 | C11 | N15 | 125.6° | 119.8° |
C12 | C11 | C09 | 113.0° | 119.8° |
C11 | C12 | H11 | 118.3° | 120.0° |
C02 | C03 | C04 | 110.2° | 109.5° |
C03 | C02 | H1 | 108.6° | 109.5° |
C03 | C02 | H2 | 108.6° | 109.4° |
C02 | C03 | H3 | 109.3° | 109.5° |
C02 | C03 | H4 | 109.3° | 109.5° |
N15 | C11 | C09 | 121.4° | 120.4° |
C11 | N15 | C06 | 118.6° | 121.7° |
C11 | C09 | O10 | 115.5° | 120.5° |
C11 | C09 | C08 | 120.2° | 118.9° |
C03 | C04 | C05 | 112.1° | 109.5° |
C04 | C03 | H3 | 109.3° | 109.4° |
C04 | C03 | H4 | 109.3° | 109.4° |
C03 | C04 | H5 | 108.8° | 109.4° |
C03 | C04 | H6 | 108.8° | 109.4° |
C04 | C05 | C06 | 112.2° | 109.4° |
C05 | C04 | H5 | 108.8° | 109.5° |
C05 | C04 | H6 | 108.8° | 109.5° |
C04 | C05 | H7 | 108.8° | 109.5° |
C04 | C05 | H8 | 108.8° | 109.4° |
N15 | C06 | C05 | 121.1° | 119.5° |
N15 | C06 | C07 | 119.9° | 121.1° |
O10 | C09 | C08 | 124.3° | 120.6° |
C09 | O10 | H25 | 109.5° | 114.0° |
C09 | C08 | C07 | 119.3° | 118.5° |
C09 | C08 | H10 | 120.4° | 120.8° |
C05 | C06 | C07 | 119.0° | 119.4° |
C06 | C05 | H7 | 108.8° | 109.5° |
C06 | C05 | H8 | 108.8° | 109.5° |
C06 | C07 | C08 | 120.6° | 119.4° |
C06 | C07 | H9 | 119.7° | 120.3° |
C08 | C07 | H9 | 119.7° | 120.3° |
C07 | C08 | H10 | 120.3° | 120.7° |
H1 | C02 | H2 | 109.5° | 109.4° |
H3 | C03 | H4 | 109.5° | 109.5° |
H5 | C04 | H6 | 109.5° | 109.5° |
H7 | C05 | H8 | 109.5° | 109.5° |
H12 | C18 | H13 | 109.5° | 109.3° |
H14 | C19 | H15 | 109.5° | 109.7° |
H16 | C20 | H17 | 109.5° | 109.7° |
H18 | C21 | H19 | 109.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C26 | C27 | H21 | 180.0° | 180.0° |
C26 | C25 | C24 | H20 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 0.2° | 0.8° |
C26 | C25 | C24 | N23 | 179.4° | 179.9° |
C26 | C25 | C24 | C29 | 0.5° | 0.8° |
C25 | C26 | C27 | H22 | 179.8° | 179.9° |
C27 | C26 | C25 | C24 | 0.3° | 0.0° |
C26 | C27 | C28 | H22 | 180.0° | 179.1° |
C26 | C27 | C28 | C29 | 0.5° | 0.8° |
C27 | C26 | C25 | H20 | 179.7° | 180.0° |
C26 | C27 | C28 | H23 | 179.5° | 179.9° |
C25 | C24 | N23 | C29 | 180.0° | 179.2° |
C25 | C24 | N23 | C22 | 179.2° | 179.9° |
C25 | C24 | C29 | C28 | 0.2° | 0.8° |
C25 | C24 | C29 | C16 | 178.9° | 179.7° |
C24 | C25 | C26 | H21 | 179.7° | 180.0° |
C27 | C28 | C29 | C24 | 0.3° | 0.0° |
C27 | C28 | C29 | H23 | 180.0° | 179.3° |
C27 | C28 | C29 | C16 | 179.5° | 179.5° |
C28 | C27 | C26 | H21 | 179.8° | 179.2° |
N23 | C24 | C29 | C28 | 179.7° | 179.9° |
N23 | C24 | C29 | C16 | 1.1° | 0.5° |
C24 | N23 | C22 | C21 | 179.9° | 179.1° |
C24 | N23 | C22 | C17 | 0.4° | 0.7° |
N23 | C24 | C25 | H20 | 0.6° | 0.1° |
C29 | C24 | N23 | C22 | 0.8° | 0.9° |
C24 | C29 | C28 | C16 | 179.2° | 179.5° |
C24 | C29 | C16 | C17 | 0.9° | 0.1° |
C24 | C29 | C16 | N01 | 179.4° | 179.8° |
C29 | C24 | C25 | H20 | 179.5° | 179.2° |
C24 | C29 | C28 | H23 | 179.7° | 179.3° |
N23 | C22 | C21 | C17 | 179.5° | 179.9° |
N23 | C22 | C21 | C20 | 167.9° | 162.3° |
N23 | C22 | C17 | C16 | 0.1° | 0.2° |
N23 | C22 | C17 | C18 | 179.5° | 179.6° |
N23 | C22 | C21 | H18 | 71.4° | 42.0° |
N23 | C22 | C21 | H19 | 47.2° | 77.5° |
C28 | C29 | C16 | C17 | 180.0° | 179.4° |
C28 | C29 | C16 | N01 | 0.2° | 0.4° |
C29 | C28 | C27 | H22 | 179.5° | 179.9° |
C29 | C16 | C17 | C22 | 0.4° | 0.2° |
C29 | C16 | C17 | N01 | 179.7° | 179.8° |
C29 | C16 | C17 | C18 | 179.2° | 180.0° |
C29 | C16 | N01 | C02 | 174.4° | 84.0° |
C16 | C29 | C28 | H23 | 0.5° | 0.2° |
C29 | C16 | N01 | H24 | 52.1° | 40.0° |
C22 | C21 | C20 | H18 | 120.7° | 120.3° |
C22 | C21 | C20 | H19 | 120.7° | 120.3° |
C21 | C22 | C17 | C16 | 179.6° | 179.7° |
C21 | C22 | C17 | C18 | 0.0° | 0.5° |
C22 | C21 | C20 | C19 | 37.5° | 51.5° |
C22 | C21 | C20 | H16 | 158.1° | 68.1° |
C22 | C21 | C20 | H17 | 83.1° | 171.3° |
C22 | C21 | H18 | H19 | 117.8° | 119.5° |
C17 | C22 | C21 | C20 | 12.5° | 17.9° |
C22 | C17 | C16 | C18 | 179.6° | 179.8° |
C22 | C17 | C16 | N01 | 179.9° | 180.0° |
C22 | C17 | C18 | C19 | 12.8° | 17.5° |
C22 | C17 | C18 | H12 | 108.0° | 102.8° |
C22 | C17 | C18 | H13 | 133.7° | 137.7° |
C17 | C22 | C21 | H18 | 108.1° | 138.2° |
C17 | C22 | C21 | H19 | 133.3° | 102.4° |
C21 | C20 | C19 | H16 | 120.6° | 119.6° |
C21 | C20 | C19 | H17 | 120.6° | 119.9° |
C21 | C20 | C19 | C18 | 51.1° | 70.2° |
C21 | C20 | C19 | H14 | 69.6° | 170.2° |
C21 | C20 | C19 | H15 | 171.8° | 49.6° |
C21 | C20 | H16 | H17 | 118.1° | 120.7° |
C20 | C21 | H18 | H19 | 117.8° | 119.4° |
C17 | C16 | N01 | C02 | 5.9° | 96.2° |
C16 | C17 | C18 | C19 | 166.8° | 162.7° |
C16 | C17 | C18 | H12 | 72.4° | 77.0° |
C16 | C17 | C18 | H13 | 45.9° | 42.5° |
C17 | C16 | N01 | H24 | 128.2° | 139.8° |
N01 | C16 | C17 | C18 | 0.5° | 0.2° |
C16 | N01 | C02 | H24 | 122.3° | 124.0° |
C16 | N01 | C02 | C03 | 145.1° | 176.4° |
C16 | N01 | C02 | H1 | 94.3° | 56.3° |
C16 | N01 | C02 | H2 | 24.6° | 63.7° |
O14 | N13 | C12 | C11 | 174.1° | 180.0° |
O14 | N13 | C12 | H11 | 5.9° | 0.0° |
C17 | C18 | C19 | C20 | 38.3° | 51.0° |
C17 | C18 | C19 | H12 | 120.9° | 120.3° |
C17 | C18 | C19 | H13 | 120.9° | 120.2° |
C17 | C18 | H12 | H13 | 117.3° | 119.5° |
C17 | C18 | C19 | H14 | 82.4° | 170.7° |
C17 | C18 | C19 | H15 | 158.9° | 68.7° |
N01 | C02 | C03 | H1 | 120.5° | 120.0° |
N01 | C02 | C03 | H2 | 120.5° | 120.0° |
N01 | C02 | C03 | C04 | 28.8° | 180.0° |
N01 | C02 | H1 | H2 | 118.4° | 120.0° |
N01 | C02 | C03 | H3 | 91.3° | 60.0° |
N01 | C02 | C03 | H4 | 148.9° | 60.0° |
C20 | C19 | C18 | H14 | 120.7° | 119.7° |
C20 | C19 | C18 | H15 | 120.7° | 119.8° |
C20 | C19 | C18 | H12 | 82.6° | 69.3° |
C20 | C19 | C18 | H13 | 159.1° | 171.2° |
C20 | C19 | H14 | H15 | 117.8° | 120.6° |
C19 | C20 | H16 | H17 | 118.1° | 120.4° |
C19 | C20 | C21 | H18 | 83.2° | 171.8° |
C19 | C20 | C21 | H19 | 158.2° | 68.8° |
N13 | C12 | C11 | H11 | 180.0° | 180.0° |
N13 | C12 | C11 | N15 | 18.1° | 0.0° |
N13 | C12 | C11 | C09 | 162.5° | 179.4° |
C12 | N13 | O14 | H26 | 180.0° | 180.0° |
C19 | C18 | H12 | H13 | 117.3° | 119.4° |
C18 | C19 | H14 | H15 | 117.8° | 120.6° |
C18 | C19 | C20 | H16 | 171.7° | 49.4° |
C18 | C19 | C20 | H17 | 69.5° | 169.9° |
C12 | C11 | N15 | C09 | 179.3° | 179.4° |
C12 | C11 | N15 | C06 | 179.1° | 179.9° |
C12 | C11 | C09 | O10 | 0.0° | 0.3° |
C12 | C11 | C09 | C08 | 179.3° | 179.7° |
C02 | C03 | C04 | H3 | 120.1° | 120.0° |
C02 | C03 | C04 | H4 | 120.1° | 120.1° |
C02 | C03 | C04 | C05 | 98.1° | 180.0° |
C03 | C02 | H1 | H2 | 118.4° | 120.0° |
C02 | C03 | H3 | H4 | 119.7° | 120.1° |
C02 | C03 | C04 | H5 | 22.3° | 60.0° |
C02 | C03 | C04 | H6 | 141.5° | 60.0° |
C03 | C02 | N01 | H24 | 22.8° | 52.3° |
N15 | C11 | C09 | O10 | 179.4° | 179.8° |
N15 | C11 | C09 | C08 | 0.1° | 0.2° |
C11 | N15 | C06 | C05 | 179.6° | 179.7° |
C11 | N15 | C06 | C07 | 0.2° | 0.5° |
N15 | C11 | C12 | H11 | 161.9° | 179.9° |
C09 | C11 | N15 | C06 | 0.2° | 0.5° |
C11 | C09 | O10 | C08 | 179.3° | 180.0° |
C11 | C09 | C08 | C07 | 0.5° | 0.0° |
C11 | C09 | C08 | H10 | 179.5° | 180.0° |
C09 | C11 | C12 | H11 | 17.5° | 0.6° |
C11 | C09 | O10 | H25 | 180.0° | 90.0° |
C03 | C04 | C05 | H5 | 120.4° | 120.0° |
C03 | C04 | C05 | H6 | 120.4° | 120.0° |
C03 | C04 | C05 | C06 | 71.1° | 180.0° |
C04 | C03 | C02 | H1 | 149.3° | 60.0° |
C04 | C03 | C02 | H2 | 91.7° | 60.0° |
C04 | C03 | H3 | H4 | 119.7° | 119.9° |
C03 | C04 | H5 | H6 | 118.8° | 119.9° |
C03 | C04 | C05 | H7 | 168.5° | 60.0° |
C03 | C04 | C05 | H8 | 49.3° | 60.0° |
C04 | C05 | C06 | N15 | 66.3° | 55.2° |
C04 | C05 | C06 | H7 | 120.4° | 120.0° |
C04 | C05 | C06 | H8 | 120.4° | 120.0° |
C04 | C05 | C06 | C07 | 113.9° | 125.0° |
C05 | C04 | C03 | H3 | 141.8° | 60.0° |
C05 | C04 | C03 | H4 | 22.0° | 60.0° |
C05 | C04 | H5 | H6 | 118.8° | 120.1° |
C04 | C05 | H7 | H8 | 118.7° | 120.0° |
N15 | C06 | C05 | C07 | 179.8° | 179.8° |
N15 | C06 | C07 | C08 | 0.7° | 0.3° |
N15 | C06 | C05 | H7 | 54.1° | 175.3° |
N15 | C06 | C05 | H8 | 173.3° | 64.7° |
N15 | C06 | C07 | H9 | 179.3° | 179.8° |
O10 | C09 | C08 | C07 | 178.8° | 180.0° |
O10 | C09 | C08 | H10 | 1.2° | 0.0° |
C09 | C08 | C07 | C06 | 0.9° | 0.0° |
C09 | C08 | C07 | H10 | 180.0° | 180.0° |
C09 | C08 | C07 | H9 | 179.1° | 180.0° |
C08 | C09 | O10 | H25 | 0.7° | 90.0° |
C05 | C06 | C07 | C08 | 179.1° | 180.0° |
C06 | C05 | C04 | H5 | 49.3° | 60.0° |
C06 | C05 | C04 | H6 | 168.5° | 60.1° |
C06 | C05 | H7 | H8 | 118.7° | 120.0° |
C05 | C06 | C07 | H9 | 1.0° | 0.0° |
C06 | C07 | C08 | H9 | 180.0° | 180.0° |
C07 | C06 | C05 | H7 | 125.6° | 5.0° |
C07 | C06 | C05 | H8 | 6.5° | 115.0° |
C06 | C07 | C08 | H10 | 179.1° | 180.0° |
H1 | C02 | C03 | H3 | 29.2° | 60.0° |
H1 | C02 | C03 | H4 | 90.6° | 180.0° |
H1 | C02 | N01 | H24 | 143.4° | 67.7° |
H2 | C02 | C03 | H3 | 148.2° | 180.0° |
H2 | C02 | C03 | H4 | 28.4° | 60.0° |
H2 | C02 | N01 | H24 | 97.7° | 172.3° |
H3 | C03 | C04 | H5 | 97.8° | 180.0° |
H3 | C03 | C04 | H6 | 21.4° | 60.0° |
H4 | C03 | C04 | H5 | 142.4° | 60.1° |
H4 | C03 | C04 | H6 | 98.4° | 180.0° |
H5 | C04 | C05 | H7 | 71.1° | 180.0° |
H5 | C04 | C05 | H8 | 169.7° | 60.0° |
H6 | C04 | C05 | H7 | 48.1° | 60.0° |
H6 | C04 | C05 | H8 | 71.1° | 180.0° |
H9 | C07 | C08 | H10 | 0.9° | 0.0° |
H12 | C18 | C19 | H14 | 156.7° | 50.4° |
H12 | C18 | C19 | H15 | 38.0° | 171.0° |
H13 | C18 | C19 | H14 | 38.4° | 69.1° |
H13 | C18 | C19 | H15 | 80.2° | 51.5° |
H14 | C19 | C20 | H16 | 51.0° | 70.2° |
H14 | C19 | C20 | H17 | 169.8° | 50.2° |
H15 | C19 | C20 | H16 | 67.6° | 169.2° |
H15 | C19 | C20 | H17 | 51.2° | 70.3° |
H16 | C20 | C21 | H18 | 37.4° | 52.2° |
H16 | C20 | C21 | H19 | 81.2° | 171.6° |
H17 | C20 | C21 | H18 | 156.2° | 68.4° |
H17 | C20 | C21 | H19 | 37.6° | 51.1° |
H20 | C25 | C26 | H21 | 0.3° | 0.0° |
H21 | C26 | C27 | H22 | 0.2° | 0.1° |
H22 | C27 | C28 | H23 | 0.5° | 0.8° |