8EY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C04 | sing | 1.51Å | 1.51Å | |
C04 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.41Å | 1.40Å | Aromatic |
C03 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
C05 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.35Å | |
C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
N31 | C30 | trip | 1.14Å | 1.16Å | |
C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
C30 | C23 | sing | 1.43Å | 1.29Å | |
C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
C08 | C12 | sing | 1.51Å | 1.51Å | |
O13 | C21 | sing | 1.36Å | 1.36Å | |
O13 | C12 | sing | 1.43Å | 1.42Å | |
C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | C27 | sing | 1.51Å | 1.52Å | |
C29 | N28 | sing | 1.47Å | 1.47Å | |
C27 | N28 | sing | 1.47Å | 1.47Å | |
C24 | H1 | sing | 1.08Å | 1.08Å | |
C26 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.08Å | 1.08Å | |
C06 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C03 | H12 | sing | 1.08Å | 1.08Å | |
N02 | H13 | sing | 0.97Å | 1.00Å | |
N02 | H14 | sing | 0.97Å | 1.00Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
N28 | H17 | sing | 1.01Å | 1.00Å | |
C29 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C04 | C03 | 119.8° | 120.8° |
C11 | C04 | C05 | 121.3° | 120.9° |
C04 | C11 | H6 | 109.5° | 109.5° |
C04 | C11 | H7 | 109.5° | 109.5° |
C04 | C11 | H8 | 109.5° | 109.5° |
C03 | C04 | C05 | 118.9° | 118.3° |
C04 | C03 | C02 | 119.8° | 119.8° |
C04 | C03 | H12 | 120.1° | 120.1° |
C04 | C05 | C06 | 120.8° | 121.2° |
C04 | C05 | C10 | 119.3° | 119.1° |
C03 | C02 | N02 | 119.6° | 119.2° |
C03 | C02 | N01 | 120.3° | 121.6° |
C02 | C03 | H12 | 120.1° | 120.0° |
C05 | C06 | C07 | 119.9° | 119.6° |
C06 | C05 | C10 | 119.9° | 119.6° |
C05 | C06 | H10 | 120.1° | 120.2° |
C06 | C07 | C08 | 119.9° | 120.9° |
C06 | C07 | H9 | 120.1° | 119.6° |
C07 | C06 | H10 | 120.1° | 120.2° |
C05 | C10 | N01 | 120.7° | 119.9° |
C05 | C10 | C09 | 120.5° | 119.1° |
N02 | C02 | N01 | 120.1° | 119.2° |
C02 | N02 | H13 | 109.5° | 120.0° |
C02 | N02 | H14 | 109.5° | 120.0° |
C02 | N01 | C10 | 120.9° | 121.2° |
C07 | C08 | C09 | 120.4° | 121.0° |
C07 | C08 | C12 | 119.4° | 119.5° |
C08 | C07 | H9 | 120.1° | 119.5° |
N31 | C30 | C23 | 176.1° | 180.0° |
N01 | C10 | C09 | 118.7° | 120.9° |
C10 | C09 | C08 | 119.5° | 119.7° |
C10 | C09 | H11 | 120.3° | 120.1° |
C30 | C23 | C22 | 119.2° | 120.1° |
C30 | C23 | C24 | 121.6° | 120.1° |
C23 | C22 | C21 | 121.1° | 119.8° |
C22 | C23 | C24 | 119.2° | 119.7° |
C23 | C22 | H3 | 119.5° | 120.1° |
C22 | C21 | O13 | 119.8° | 120.0° |
C22 | C21 | C26 | 119.9° | 120.0° |
C21 | C22 | H3 | 119.5° | 120.1° |
C09 | C08 | C12 | 120.2° | 119.5° |
C08 | C09 | H11 | 120.3° | 120.1° |
C08 | C12 | O13 | 104.4° | 109.5° |
C08 | C12 | H4 | 110.7° | 109.5° |
C08 | C12 | H5 | 110.7° | 109.5° |
C21 | O13 | C12 | 122.6° | 117.1° |
O13 | C21 | C26 | 120.2° | 120.0° |
O13 | C12 | H4 | 110.7° | 109.5° |
O13 | C12 | H5 | 110.7° | 109.5° |
C23 | C24 | C25 | 119.7° | 119.9° |
C23 | C24 | H1 | 120.1° | 120.0° |
C21 | C26 | C25 | 119.0° | 120.3° |
C21 | C26 | H2 | 120.5° | 119.8° |
C24 | C25 | C26 | 121.0° | 120.2° |
C24 | C25 | C27 | 118.9° | 119.9° |
C25 | C24 | H1 | 120.1° | 120.1° |
C26 | C25 | C27 | 120.1° | 119.9° |
C25 | C26 | H2 | 120.5° | 119.9° |
C25 | C27 | N28 | 108.6° | 109.5° |
C25 | C27 | H15 | 109.7° | 109.5° |
C25 | C27 | H16 | 109.7° | 109.5° |
C29 | N28 | C27 | 109.3° | 111.0° |
C29 | N28 | H17 | 109.5° | 111.0° |
N28 | C29 | H19 | 109.5° | 109.5° |
N28 | C29 | H20 | 109.5° | 109.5° |
N28 | C29 | H21 | 109.5° | 109.5° |
N28 | C27 | H15 | 109.7° | 109.5° |
N28 | C27 | H16 | 109.7° | 109.4° |
C27 | N28 | H17 | 109.5° | 111.0° |
H4 | C12 | H5 | 109.5° | 109.4° |
H6 | C11 | H7 | 109.5° | 109.5° |
H6 | C11 | H8 | 109.4° | 109.4° |
H7 | C11 | H8 | 109.5° | 109.5° |
H13 | N02 | H14 | 109.4° | 120.0° |
H15 | C27 | H16 | 109.5° | 109.5° |
H19 | C29 | H20 | 109.5° | 109.5° |
H19 | C29 | H21 | 109.5° | 109.4° |
H20 | C29 | H21 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C04 | C03 | C05 | 179.0° | 180.0° |
C11 | C04 | C03 | C02 | 179.4° | 179.5° |
C11 | C04 | C05 | C06 | 1.9° | 0.1° |
C11 | C04 | C05 | C10 | 179.1° | 179.8° |
C04 | C11 | H6 | H7 | 120.0° | 120.0° |
C04 | C11 | H6 | H8 | 120.0° | 120.0° |
C04 | C11 | H7 | H8 | 120.0° | 120.1° |
C11 | C04 | C03 | H12 | 0.6° | 0.0° |
C04 | C03 | C02 | H12 | 180.0° | 179.4° |
C03 | C04 | C05 | C06 | 179.1° | 179.9° |
C03 | C04 | C05 | C10 | 0.1° | 0.2° |
C04 | C03 | C02 | N02 | 179.6° | 180.0° |
C04 | C03 | C02 | N01 | 0.5° | 0.8° |
C03 | C04 | C11 | H6 | 89.5° | 90.0° |
C03 | C04 | C11 | H7 | 150.5° | 150.0° |
C03 | C04 | C11 | H8 | 30.5° | 30.0° |
C05 | C04 | C03 | C02 | 0.4° | 0.5° |
C04 | C05 | C06 | C10 | 179.0° | 179.8° |
C04 | C05 | C06 | C07 | 179.7° | 180.0° |
C04 | C05 | C10 | N01 | 0.0° | 0.2° |
C04 | C05 | C10 | C09 | 179.7° | 179.8° |
C05 | C04 | C11 | H6 | 89.5° | 90.0° |
C05 | C04 | C11 | H7 | 30.6° | 30.0° |
C05 | C04 | C11 | H8 | 150.6° | 150.0° |
C04 | C05 | C06 | H10 | 0.3° | 0.1° |
C05 | C04 | C03 | H12 | 179.6° | 180.0° |
C03 | C02 | N02 | N01 | 179.1° | 179.2° |
C03 | C02 | N01 | C10 | 0.3° | 0.8° |
C03 | C02 | N02 | H13 | 179.1° | 0.0° |
C03 | C02 | N02 | H14 | 59.1° | 180.0° |
C05 | C06 | C07 | H10 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 0.2° | 0.0° |
C06 | C05 | C10 | N01 | 178.9° | 180.0° |
C06 | C05 | C10 | C09 | 0.7° | 0.4° |
C05 | C06 | C07 | H9 | 179.8° | 179.9° |
C07 | C06 | C05 | C10 | 0.7° | 0.2° |
C06 | C07 | C08 | H9 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.2° | 0.0° |
C06 | C07 | C08 | C12 | 178.9° | 179.7° |
C05 | C10 | N01 | C02 | 0.0° | 0.5° |
C05 | C10 | N01 | C09 | 179.7° | 179.5° |
C05 | C10 | C09 | C08 | 0.3° | 0.4° |
C10 | C05 | C06 | H10 | 179.3° | 179.7° |
C05 | C10 | C09 | H11 | 179.7° | 179.5° |
N02 | C02 | N01 | C10 | 179.4° | 180.0° |
N02 | C02 | C03 | H12 | 0.4° | 0.6° |
C02 | N02 | H13 | H14 | 120.0° | 180.0° |
C02 | N01 | C10 | C09 | 179.6° | 180.0° |
N01 | C02 | C03 | H12 | 179.5° | 179.8° |
N01 | C02 | N02 | H13 | 0.0° | 179.2° |
N01 | C02 | N02 | H14 | 120.0° | 0.8° |
C07 | C08 | C09 | C10 | 0.2° | 0.2° |
C07 | C08 | C09 | C12 | 179.1° | 179.7° |
C07 | C08 | C12 | O13 | 39.6° | 89.7° |
C07 | C08 | C12 | H4 | 158.8° | 30.3° |
C07 | C08 | C12 | H5 | 79.6° | 150.2° |
C08 | C07 | C06 | H10 | 179.8° | 179.9° |
C07 | C08 | C09 | H11 | 179.8° | 179.7° |
N31 | C30 | C23 | C22 | 179.6° | 99.5° |
N31 | C30 | C23 | C24 | 0.9° | 80.3° |
N01 | C10 | C09 | C08 | 179.4° | 180.0° |
N01 | C10 | C09 | H11 | 0.6° | 0.1° |
C10 | C09 | C08 | H11 | 180.0° | 179.9° |
C10 | C09 | C08 | C12 | 178.9° | 179.9° |
C30 | C23 | C22 | C24 | 178.7° | 179.8° |
C30 | C23 | C22 | C21 | 179.0° | 179.8° |
C30 | C23 | C24 | C25 | 179.1° | 179.7° |
C30 | C23 | C24 | H1 | 0.9° | 0.2° |
C30 | C23 | C22 | H3 | 1.0° | 0.2° |
C23 | C22 | C21 | H3 | 180.0° | 180.0° |
C23 | C22 | C21 | O13 | 179.9° | 180.0° |
C23 | C22 | C21 | C26 | 0.0° | 0.0° |
C22 | C23 | C24 | C25 | 0.5° | 0.1° |
C22 | C23 | C24 | H1 | 179.5° | 180.0° |
C22 | C21 | O13 | C26 | 179.9° | 180.0° |
C22 | C21 | O13 | C12 | 153.6° | 0.0° |
C21 | C22 | C23 | C24 | 0.3° | 0.0° |
C22 | C21 | C26 | C25 | 0.2° | 0.0° |
C22 | C21 | C26 | H2 | 179.8° | 180.0° |
C09 | C08 | C12 | O13 | 139.5° | 90.0° |
C09 | C08 | C12 | H4 | 20.3° | 150.0° |
C09 | C08 | C12 | H5 | 101.3° | 30.1° |
C09 | C08 | C07 | H9 | 179.8° | 180.0° |
C08 | C12 | O13 | C21 | 177.9° | 180.0° |
C08 | C12 | O13 | H4 | 119.2° | 120.0° |
C08 | C12 | O13 | H5 | 119.2° | 120.1° |
C08 | C12 | H4 | H5 | 122.4° | 120.0° |
C12 | C08 | C07 | H9 | 1.1° | 0.3° |
C12 | C08 | C09 | H11 | 1.1° | 0.0° |
O13 | C21 | C26 | C25 | 179.7° | 180.0° |
O13 | C21 | C26 | H2 | 0.3° | 0.0° |
O13 | C21 | C22 | H3 | 0.1° | 0.0° |
C21 | O13 | C12 | H4 | 62.9° | 59.9° |
C21 | O13 | C12 | H5 | 58.7° | 60.0° |
C12 | O13 | C21 | C26 | 26.3° | 180.0° |
O13 | C12 | H4 | H5 | 122.3° | 120.0° |
C23 | C24 | C25 | H1 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.3° | 0.1° |
C23 | C24 | C25 | C27 | 179.9° | 180.0° |
C24 | C23 | C22 | H3 | 179.7° | 180.0° |
C21 | C26 | C25 | C24 | 0.1° | 0.0° |
C21 | C26 | C25 | H2 | 180.0° | 180.0° |
C21 | C26 | C25 | C27 | 179.5° | 180.0° |
C26 | C21 | C22 | H3 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 179.6° | 180.0° |
C24 | C25 | C27 | N28 | 121.0° | 90.0° |
C24 | C25 | C26 | H2 | 179.9° | 180.0° |
C24 | C25 | C27 | H15 | 119.1° | 150.0° |
C24 | C25 | C27 | H16 | 1.1° | 30.0° |
C26 | C25 | C27 | N28 | 59.4° | 90.0° |
C26 | C25 | C24 | H1 | 179.7° | 180.0° |
C26 | C25 | C27 | H15 | 60.5° | 30.0° |
C26 | C25 | C27 | H16 | 179.2° | 150.0° |
C25 | C27 | N28 | C29 | 76.2° | 180.0° |
C25 | C27 | N28 | H15 | 119.9° | 120.0° |
C25 | C27 | N28 | H16 | 119.8° | 120.0° |
C27 | C25 | C24 | H1 | 0.1° | 0.0° |
C27 | C25 | C26 | H2 | 0.5° | 0.0° |
C25 | C27 | H15 | H16 | 120.4° | 120.0° |
C25 | C27 | N28 | H17 | 163.9° | 56.1° |
C29 | N28 | C27 | H17 | 119.9° | 123.9° |
C29 | N28 | C27 | H15 | 163.9° | 60.0° |
C29 | N28 | C27 | H16 | 43.7° | 60.0° |
N28 | C29 | H19 | H20 | 120.0° | 120.1° |
N28 | C29 | H19 | H21 | 120.0° | 120.1° |
N28 | C29 | H20 | H21 | 120.0° | 120.0° |
N28 | C27 | H15 | H16 | 120.4° | 119.9° |
C27 | N28 | C29 | H19 | 180.0° | 60.0° |
C27 | N28 | C29 | H20 | 60.0° | 60.1° |
C27 | N28 | C29 | H21 | 60.0° | 180.0° |
H6 | C11 | H7 | H8 | 120.0° | 119.9° |
H9 | C07 | C06 | H10 | 0.2° | 0.0° |
H15 | C27 | N28 | H17 | 44.0° | 64.0° |
H16 | C27 | N28 | H17 | 76.3° | 176.1° |
H17 | N28 | C29 | H19 | 60.0° | 63.9° |
H17 | N28 | C29 | H20 | 60.0° | 176.0° |
H17 | N28 | C29 | H21 | 180.0° | 56.1° |
H19 | C29 | H20 | H21 | 120.0° | 119.9° |