6DY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C10 | C09 | sing | 1.53Å | 1.52Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C09 | N08 | sing | 1.47Å | 1.54Å | |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C11 | sing | 1.51Å | 1.52Å | |
C14 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.53Å | 1.57Å | |
C07 | N08 | sing | 1.47Å | 1.50Å | |
C07 | C06 | sing | 1.53Å | 1.53Å | |
N08 | C13 | sing | 1.47Å | 1.55Å | |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C06 | N05 | sing | 1.47Å | 1.39Å | |
N05 | C04 | sing | 1.38Å | 1.36Å | |
C04 | N20 | doub | 1.32Å | 1.31Å | Aromatic |
C04 | N03 | sing | 1.34Å | 1.41Å | Aromatic |
N20 | C21 | sing | 1.34Å | 1.34Å | Aromatic |
N03 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
C21 | N22 | doub | 1.32Å | 1.31Å | Aromatic |
C21 | N25 | sing | 1.37Å | 1.46Å | Aromatic |
N22 | C23 | sing | 1.34Å | 1.40Å | Aromatic |
C02 | N25 | sing | 1.37Å | 1.36Å | Aromatic |
C02 | N01 | sing | 1.37Å | 1.38Å | |
N25 | N24 | sing | 1.40Å | 1.34Å | Aromatic |
C23 | N24 | doub | 1.32Å | 1.35Å | Aromatic |
C23 | C26 | sing | 1.48Å | 1.41Å | |
C26 | C27 | doub | 1.36Å | 1.37Å | Aromatic |
C26 | O30 | sing | 1.35Å | 1.38Å | Aromatic |
C27 | C28 | sing | 1.41Å | 1.48Å | Aromatic |
O30 | C29 | sing | 1.34Å | 1.40Å | Aromatic |
C28 | C29 | doub | 1.35Å | 1.42Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
N01 | H13 | sing | 0.97Å | 1.00Å | |
N01 | H14 | sing | 0.97Å | 1.00Å | |
N05 | H15 | sing | 0.97Å | 1.00Å | |
C06 | H16 | sing | 1.09Å | 1.10Å | |
C06 | H17 | sing | 1.09Å | 1.10Å | |
C07 | H18 | sing | 1.09Å | 1.10Å | |
C07 | H19 | sing | 1.09Å | 1.10Å | |
C09 | H21 | sing | 1.09Å | 1.10Å | |
C09 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H23 | sing | 1.08Å | 1.08Å | |
C28 | H24 | sing | 1.08Å | 1.08Å | |
C29 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C16 | C17 | 120.7° | 120.0° |
C16 | C15 | C14 | 125.0° | 120.0° |
C16 | C15 | H5 | 117.5° | 120.0° |
C15 | C16 | H9 | 119.7° | 120.0° |
C16 | C17 | C18 | 116.8° | 120.0° |
C16 | C17 | H6 | 121.6° | 120.0° |
C17 | C16 | H9 | 119.6° | 120.0° |
C15 | C14 | C11 | 122.4° | 120.0° |
C15 | C14 | C19 | 112.9° | 120.0° |
C14 | C15 | H5 | 117.5° | 120.0° |
C09 | C10 | C11 | 115.8° | 109.3° |
C10 | C09 | N08 | 107.5° | 109.5° |
C09 | C10 | H1 | 107.9° | 109.5° |
C09 | C10 | H2 | 107.9° | 109.5° |
C10 | C09 | H21 | 110.0° | 109.4° |
C10 | C09 | H22 | 110.0° | 109.5° |
C10 | C11 | C14 | 115.5° | 109.5° |
C10 | C11 | C12 | 106.3° | 109.1° |
C11 | C10 | H1 | 107.9° | 109.5° |
C11 | C10 | H2 | 107.9° | 109.5° |
C10 | C11 | H12 | 106.4° | 109.5° |
C09 | N08 | C07 | 102.9° | 110.9° |
C09 | N08 | C13 | 108.1° | 111.2° |
N08 | C09 | H21 | 110.0° | 109.4° |
N08 | C09 | H22 | 109.9° | 109.5° |
C17 | C18 | C19 | 121.4° | 120.1° |
C18 | C17 | H6 | 121.6° | 120.0° |
C17 | C18 | H7 | 119.3° | 120.0° |
C11 | C14 | C19 | 124.7° | 120.0° |
C14 | C11 | C12 | 115.7° | 109.5° |
C14 | C11 | H12 | 106.4° | 109.6° |
C14 | C19 | C18 | 123.2° | 119.9° |
C14 | C19 | H8 | 118.4° | 120.0° |
C11 | C12 | C13 | 110.3° | 109.3° |
C11 | C12 | H10 | 109.2° | 109.5° |
C11 | C12 | H11 | 109.2° | 109.5° |
C12 | C11 | H12 | 105.9° | 109.6° |
N08 | C07 | C06 | 105.7° | 109.5° |
C07 | N08 | C13 | 107.3° | 111.0° |
N08 | C07 | H18 | 110.4° | 109.4° |
N08 | C07 | H19 | 110.4° | 109.5° |
C07 | C06 | N05 | 109.9° | 109.5° |
C07 | C06 | H16 | 109.4° | 109.5° |
C07 | C06 | H17 | 109.4° | 109.5° |
C06 | C07 | H18 | 110.4° | 109.5° |
C06 | C07 | H19 | 110.4° | 109.5° |
N08 | C13 | C12 | 111.2° | 109.5° |
N08 | C13 | H3 | 109.0° | 109.5° |
N08 | C13 | H4 | 109.1° | 109.5° |
C19 | C18 | H7 | 119.3° | 119.9° |
C18 | C19 | H8 | 118.4° | 120.1° |
C12 | C13 | H3 | 109.1° | 109.4° |
C12 | C13 | H4 | 109.0° | 109.4° |
C13 | C12 | H10 | 109.3° | 109.5° |
C13 | C12 | H11 | 109.3° | 109.5° |
C06 | N05 | C04 | 124.8° | 120.0° |
C06 | N05 | H15 | 105.5° | 120.0° |
N05 | C06 | H16 | 109.4° | 109.5° |
N05 | C06 | H17 | 109.4° | 109.4° |
N05 | C04 | N20 | 122.5° | 119.4° |
N05 | C04 | N03 | 114.6° | 119.4° |
C04 | N05 | H15 | 105.5° | 120.0° |
N20 | C04 | N03 | 122.9° | 121.2° |
C04 | N20 | C21 | 118.4° | 120.1° |
C04 | N03 | C02 | 119.6° | 120.7° |
N20 | C21 | N22 | 131.4° | 133.3° |
N20 | C21 | N25 | 121.5° | 119.2° |
N03 | C02 | N25 | 119.5° | 119.4° |
N03 | C02 | N01 | 121.2° | 120.4° |
N22 | C21 | N25 | 107.0° | 107.5° |
C21 | N22 | C23 | 106.3° | 109.7° |
C21 | N25 | C02 | 118.0° | 119.5° |
C21 | N25 | N24 | 109.2° | 106.6° |
N22 | C23 | N24 | 112.5° | 109.3° |
N22 | C23 | C26 | 123.9° | 125.4° |
N25 | C02 | N01 | 119.3° | 120.3° |
C02 | N25 | N24 | 132.7° | 133.9° |
C02 | N01 | H13 | 109.5° | 120.1° |
C02 | N01 | H14 | 109.5° | 120.0° |
N25 | N24 | C23 | 104.9° | 107.0° |
N24 | C23 | C26 | 123.6° | 125.3° |
C23 | C26 | C27 | 133.7° | 125.9° |
C23 | C26 | O30 | 116.8° | 125.9° |
C27 | C26 | O30 | 109.5° | 108.1° |
C26 | C27 | C28 | 108.0° | 106.8° |
C26 | C27 | H23 | 126.0° | 126.6° |
C26 | O30 | C29 | 109.4° | 109.4° |
C27 | C28 | C29 | 105.0° | 107.0° |
C28 | C27 | H23 | 126.0° | 126.6° |
C27 | C28 | H24 | 127.5° | 126.5° |
O30 | C29 | C28 | 108.1° | 108.7° |
O30 | C29 | H25 | 126.0° | 125.7° |
C29 | C28 | H24 | 127.5° | 126.5° |
C28 | C29 | H25 | 125.9° | 125.6° |
H1 | C10 | H2 | 109.4° | 109.6° |
H3 | C13 | H4 | 109.5° | 109.5° |
H10 | C12 | H11 | 109.5° | 109.5° |
H13 | N01 | H14 | 109.4° | 120.0° |
H16 | C06 | H17 | 109.5° | 109.4° |
H18 | C07 | H19 | 109.5° | 109.4° |
H21 | C09 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C16 | C17 | H9 | 180.0° | 180.0° |
C16 | C15 | C14 | H5 | 180.0° | 179.7° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C16 | C15 | C14 | C11 | 178.5° | 179.7° |
C16 | C15 | C14 | C19 | 1.7° | 0.3° |
C15 | C16 | C17 | H6 | 179.9° | 179.7° |
C17 | C16 | C15 | C14 | 0.7° | 0.0° |
C16 | C17 | C18 | H6 | 180.0° | 179.7° |
C16 | C17 | C18 | C19 | 0.6° | 0.3° |
C17 | C16 | C15 | H5 | 179.2° | 179.7° |
C16 | C17 | C18 | H7 | 179.4° | 179.8° |
C15 | C14 | C11 | C10 | 72.6° | 120.0° |
C15 | C14 | C11 | C19 | 176.5° | 180.0° |
C15 | C14 | C11 | C12 | 162.4° | 120.3° |
C15 | C14 | C19 | C18 | 2.1° | 0.5° |
C15 | C14 | C19 | H8 | 177.9° | 180.0° |
C14 | C15 | C16 | H9 | 179.3° | 180.0° |
C15 | C14 | C11 | H12 | 45.2° | 0.1° |
C09 | C10 | C11 | H1 | 120.9° | 119.9° |
C09 | C10 | C11 | H2 | 120.9° | 119.9° |
C10 | C09 | N08 | H21 | 119.7° | 120.0° |
C10 | C09 | N08 | H22 | 119.7° | 120.0° |
C09 | C10 | C11 | C14 | 172.1° | 177.5° |
C09 | C10 | C11 | C12 | 58.2° | 57.7° |
C10 | C09 | N08 | C07 | 171.5° | 174.1° |
C10 | C09 | N08 | C13 | 58.2° | 61.8° |
C09 | C10 | H1 | H2 | 117.1° | 120.1° |
C09 | C10 | C11 | H12 | 54.3° | 62.3° |
C10 | C09 | H21 | H22 | 120.9° | 120.0° |
C11 | C10 | C09 | N08 | 60.9° | 59.2° |
C10 | C11 | C14 | C12 | 125.1° | 119.7° |
C10 | C11 | C14 | H12 | 117.7° | 120.1° |
C10 | C11 | C14 | C19 | 104.0° | 59.9° |
C10 | C11 | C12 | H12 | 112.9° | 119.9° |
C10 | C11 | C12 | C13 | 55.4° | 57.7° |
C11 | C10 | H1 | H2 | 117.1° | 120.1° |
C10 | C11 | C12 | H10 | 175.6° | 62.3° |
C10 | C11 | C12 | H11 | 64.7° | 177.6° |
C11 | C10 | C09 | H21 | 179.4° | 179.2° |
C11 | C10 | C09 | H22 | 58.8° | 60.8° |
C09 | N08 | C07 | C13 | 113.9° | 124.2° |
C09 | N08 | C07 | C06 | 167.4° | 65.8° |
C09 | N08 | C13 | C12 | 61.2° | 61.8° |
N08 | C09 | C10 | H1 | 178.2° | 60.7° |
N08 | C09 | C10 | H2 | 60.0° | 179.1° |
C09 | N08 | C13 | H3 | 178.6° | 58.2° |
C09 | N08 | C13 | H4 | 59.1° | 178.2° |
C09 | N08 | C07 | H18 | 48.0° | 174.2° |
C09 | N08 | C07 | H19 | 73.1° | 54.3° |
N08 | C09 | H21 | H22 | 120.9° | 120.0° |
C17 | C18 | C19 | C14 | 1.7° | 0.5° |
C17 | C18 | C19 | H7 | 180.0° | 180.0° |
C17 | C18 | C19 | H8 | 178.3° | 180.0° |
C18 | C17 | C16 | H9 | 179.9° | 180.0° |
C14 | C11 | C12 | H12 | 117.5° | 120.2° |
C11 | C14 | C19 | C18 | 178.9° | 179.4° |
C14 | C11 | C12 | C13 | 174.9° | 177.6° |
C14 | C11 | C10 | H1 | 51.1° | 57.6° |
C14 | C11 | C10 | H2 | 67.0° | 62.5° |
C11 | C14 | C15 | H5 | 1.4° | 0.0° |
C11 | C14 | C19 | H8 | 1.1° | 0.0° |
C14 | C11 | C12 | H10 | 54.8° | 57.6° |
C14 | C11 | C12 | H11 | 64.9° | 62.5° |
C19 | C14 | C11 | C12 | 21.1° | 59.7° |
C14 | C19 | C18 | H8 | 180.0° | 179.4° |
C19 | C14 | C15 | H5 | 178.3° | 180.0° |
C14 | C19 | C18 | H7 | 178.3° | 179.5° |
C19 | C14 | C11 | H12 | 138.3° | 179.9° |
C11 | C12 | C13 | N08 | 60.3° | 59.2° |
C11 | C12 | C13 | H10 | 120.1° | 120.0° |
C11 | C12 | C13 | H11 | 120.1° | 120.0° |
C12 | C11 | C10 | H1 | 179.1° | 62.3° |
C12 | C11 | C10 | H2 | 62.7° | 177.6° |
C11 | C12 | C13 | H3 | 179.5° | 60.8° |
C11 | C12 | C13 | H4 | 60.0° | 179.2° |
C11 | C12 | H10 | H11 | 119.6° | 120.1° |
N08 | C07 | C06 | H18 | 119.4° | 119.9° |
N08 | C07 | C06 | H19 | 119.4° | 120.0° |
C07 | N08 | C13 | C12 | 171.5° | 174.2° |
N08 | C07 | C06 | N05 | 174.8° | 180.0° |
C07 | N08 | C13 | H3 | 68.2° | 65.9° |
C07 | N08 | C13 | H4 | 51.3° | 54.2° |
N08 | C07 | C06 | H16 | 54.8° | 60.0° |
N08 | C07 | C06 | H17 | 65.1° | 60.0° |
N08 | C07 | H18 | H19 | 121.7° | 119.9° |
C07 | N08 | C09 | H21 | 68.8° | 54.2° |
C07 | N08 | C09 | H22 | 51.8° | 65.8° |
C06 | C07 | N08 | C13 | 78.6° | 170.0° |
C07 | C06 | N05 | H16 | 120.0° | 120.0° |
C07 | C06 | N05 | H17 | 120.1° | 120.0° |
C07 | C06 | N05 | C04 | 85.6° | 180.0° |
C07 | C06 | N05 | H15 | 152.3° | 0.0° |
C07 | C06 | H16 | H17 | 119.8° | 120.0° |
C06 | C07 | H18 | H19 | 121.7° | 120.0° |
N08 | C13 | C12 | H3 | 120.2° | 120.0° |
N08 | C13 | C12 | H4 | 120.3° | 120.0° |
N08 | C13 | H3 | H4 | 119.2° | 120.0° |
N08 | C13 | C12 | H10 | 179.6° | 60.8° |
N08 | C13 | C12 | H11 | 59.8° | 179.1° |
C13 | N08 | C07 | H18 | 162.0° | 50.0° |
C13 | N08 | C07 | H19 | 40.8° | 70.0° |
C13 | N08 | C09 | H21 | 177.9° | 178.3° |
C13 | N08 | C09 | H22 | 61.5° | 58.3° |
C19 | C18 | C17 | H6 | 179.5° | 180.0° |
C12 | C13 | H3 | H4 | 119.2° | 120.0° |
C13 | C12 | H10 | H11 | 119.6° | 120.1° |
C13 | C12 | C11 | H12 | 57.4° | 62.3° |
C06 | N05 | C04 | H15 | 122.1° | 180.0° |
C06 | N05 | C04 | N20 | 177.4° | 180.0° |
C06 | N05 | C04 | N03 | 0.9° | 0.1° |
N05 | C06 | H16 | H17 | 119.9° | 119.9° |
N05 | C06 | C07 | H18 | 65.8° | 60.0° |
N05 | C06 | C07 | H19 | 55.4° | 60.0° |
N05 | C04 | N20 | N03 | 178.2° | 179.9° |
N05 | C04 | N20 | C21 | 178.5° | 180.0° |
N05 | C04 | N03 | C02 | 179.1° | 179.7° |
C04 | N05 | C06 | H16 | 34.4° | 60.0° |
C04 | N05 | C06 | H17 | 154.3° | 60.0° |
N20 | C04 | N03 | C02 | 0.7° | 0.1° |
C04 | N20 | C21 | N22 | 179.3° | 180.0° |
C04 | N20 | C21 | N25 | 0.5° | 0.3° |
N20 | C04 | N05 | H15 | 55.3° | 0.0° |
N03 | C04 | N20 | C21 | 0.3° | 0.2° |
C04 | N03 | C02 | N25 | 1.3° | 0.2° |
C04 | N03 | C02 | N01 | 179.2° | 179.8° |
N03 | C04 | N05 | H15 | 123.0° | 179.8° |
N20 | C21 | N22 | N25 | 179.0° | 179.7° |
N20 | C21 | N22 | C23 | 179.9° | 179.7° |
N20 | C21 | N25 | C02 | 1.0° | 0.2° |
N20 | C21 | N25 | N24 | 177.8° | 179.7° |
N03 | C02 | N25 | C21 | 1.5° | 0.1° |
N03 | C02 | N25 | N01 | 179.5° | 180.0° |
N03 | C02 | N25 | N24 | 177.2° | 180.0° |
N03 | C02 | N01 | H13 | 0.0° | 180.0° |
N03 | C02 | N01 | H14 | 120.0° | 0.0° |
N22 | C21 | N25 | C02 | 179.9° | 179.9° |
N22 | C21 | N25 | N24 | 3.2° | 0.0° |
C21 | N22 | C23 | N24 | 1.6° | 0.0° |
C21 | N22 | C23 | C26 | 178.6° | 179.9° |
N25 | C21 | N22 | C23 | 0.9° | 0.0° |
C21 | N25 | C02 | N24 | 175.8° | 179.9° |
C21 | N25 | C02 | N01 | 179.1° | 180.0° |
C21 | N25 | N24 | C23 | 4.0° | 0.0° |
N22 | C23 | N24 | N25 | 3.6° | 0.0° |
N22 | C23 | N24 | C26 | 177.0° | 179.9° |
N22 | C23 | C26 | C27 | 18.8° | 0.1° |
N22 | C23 | C26 | O30 | 160.8° | 179.8° |
C02 | N25 | N24 | C23 | 180.0° | 179.9° |
N25 | C02 | N01 | H13 | 179.4° | 0.1° |
N25 | C02 | N01 | H14 | 59.5° | 180.0° |
N01 | C02 | N25 | N24 | 3.3° | 0.1° |
C02 | N01 | H13 | H14 | 120.0° | 180.0° |
N25 | N24 | C23 | C26 | 179.4° | 179.9° |
N24 | C23 | C26 | C27 | 164.5° | 180.0° |
N24 | C23 | C26 | O30 | 15.8° | 0.3° |
C23 | C26 | C27 | O30 | 179.6° | 179.7° |
C23 | C26 | C27 | C28 | 178.3° | 180.0° |
C23 | C26 | O30 | C29 | 178.5° | 179.9° |
C23 | C26 | C27 | H23 | 1.8° | 0.1° |
C26 | C27 | C28 | H23 | 180.0° | 180.0° |
C27 | C26 | O30 | C29 | 1.2° | 0.4° |
C26 | C27 | C28 | C29 | 1.1° | 0.0° |
C26 | C27 | C28 | H24 | 179.0° | 180.0° |
O30 | C26 | C27 | C28 | 1.4° | 0.2° |
C26 | O30 | C29 | C28 | 0.5° | 0.4° |
O30 | C26 | C27 | H23 | 178.6° | 179.8° |
C26 | O30 | C29 | H25 | 179.5° | 179.9° |
C27 | C28 | C29 | O30 | 0.4° | 0.2° |
C27 | C28 | C29 | H24 | 180.0° | 180.0° |
C27 | C28 | C29 | H25 | 179.7° | 180.0° |
O30 | C29 | C28 | H25 | 180.0° | 179.8° |
O30 | C29 | C28 | H24 | 179.7° | 179.8° |
C29 | C28 | C27 | H23 | 178.9° | 180.0° |
H1 | C10 | C11 | H12 | 66.6° | 177.8° |
H1 | C10 | C09 | H21 | 58.5° | 59.3° |
H1 | C10 | C09 | H22 | 62.2° | 179.3° |
H2 | C10 | C11 | H12 | 175.3° | 57.7° |
H2 | C10 | C09 | H21 | 59.7° | 60.9° |
H2 | C10 | C09 | H22 | 179.7° | 59.1° |
H3 | C13 | C12 | H10 | 59.3° | 179.3° |
H3 | C13 | C12 | H11 | 60.4° | 59.2° |
H4 | C13 | C12 | H10 | 60.1° | 59.3° |
H4 | C13 | C12 | H11 | 179.9° | 60.8° |
H5 | C15 | C16 | H9 | 0.8° | 0.3° |
H6 | C17 | C18 | H7 | 0.5° | 0.1° |
H6 | C17 | C16 | H9 | 0.1° | 0.3° |
H7 | C18 | C19 | H8 | 1.7° | 0.1° |
H10 | C12 | C11 | H12 | 62.7° | 177.8° |
H11 | C12 | C11 | H12 | 177.6° | 57.7° |
H15 | N05 | C06 | H16 | 87.7° | 120.0° |
H15 | N05 | C06 | H17 | 32.2° | 120.0° |
H16 | C06 | C07 | H18 | 174.2° | 179.9° |
H16 | C06 | C07 | H19 | 64.6° | 60.1° |
H17 | C06 | C07 | H18 | 54.3° | 60.0° |
H17 | C06 | C07 | H19 | 175.5° | 180.0° |
H23 | C27 | C28 | H24 | 1.1° | 0.0° |
H24 | C28 | C29 | H25 | 0.3° | 0.0° |