E7D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
C23 | C22 | sing | 1.37Å | 1.42Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
C22 | C21 | doub | 1.40Å | 1.44Å | Aromatic |
C25 | O26 | sing | 1.36Å | 1.40Å | |
C25 | C28 | doub | 1.39Å | 1.45Å | Aromatic |
C21 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
C21 | C20 | sing | 1.46Å | 1.43Å | Aromatic |
O26 | C27 | sing | 1.43Å | 1.40Å | |
C28 | O29 | sing | 1.35Å | 1.42Å | Aromatic |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C20 | C19 | doub | 1.36Å | 1.42Å | Aromatic |
O29 | C19 | sing | 1.35Å | 1.38Å | Aromatic |
C02 | C03 | sing | 1.53Å | 1.56Å | |
C19 | C17 | sing | 1.47Å | 1.52Å | |
C03 | C04 | sing | 1.53Å | 1.54Å | |
C17 | O18 | doub | 1.22Å | 1.17Å | |
C17 | N16 | sing | 1.35Å | 1.40Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
N16 | C15 | sing | 1.46Å | 1.49Å | |
C05 | C06 | sing | 1.53Å | 1.51Å | |
C15 | N14 | sing | 1.46Å | 1.45Å | |
O13 | C12 | doub | 1.21Å | 1.22Å | |
N14 | C12 | sing | 1.35Å | 1.48Å | |
C12 | C06 | sing | 1.51Å | 1.50Å | |
C06 | C07 | sing | 1.53Å | 1.55Å | |
C07 | N08 | sing | 1.47Å | 1.43Å | |
N08 | C10 | sing | 1.47Å | 1.41Å | |
N08 | O09 | sing | 1.46Å | 1.29Å | |
C10 | O11 | sing | 1.43Å | 1.25Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
O09 | H13 | sing | 0.97Å | 0.95Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
N14 | H15 | sing | 0.97Å | 1.00Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
N16 | H18 | sing | 0.97Å | 1.00Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
C22 | H20 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.08Å | 1.08Å | |
C24 | H22 | sing | 1.08Å | 1.08Å | |
C27 | H23 | sing | 1.09Å | 1.10Å | |
C27 | H24 | sing | 1.09Å | 1.10Å | |
C27 | H25 | sing | 1.09Å | 1.10Å | |
C04 | H26 | sing | 1.09Å | 1.10Å | |
C05 | H27 | sing | 1.09Å | 1.10Å | |
C10 | H28 | sing | 1.09Å | 1.10Å | |
O11 | H29 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C23 | C22 | 119.4° | 120.5° |
C23 | C24 | C25 | 122.1° | 120.7° |
C24 | C23 | H21 | 120.3° | 119.8° |
C23 | C24 | H22 | 119.0° | 119.6° |
C23 | C22 | C21 | 119.6° | 119.8° |
C23 | C22 | H20 | 120.2° | 120.1° |
C22 | C23 | H21 | 120.3° | 119.7° |
C24 | C25 | O26 | 114.8° | 120.1° |
C24 | C25 | C28 | 118.4° | 119.8° |
C25 | C24 | H22 | 118.9° | 119.7° |
C22 | C21 | C28 | 121.3° | 120.2° |
C22 | C21 | C20 | 130.0° | 134.1° |
C21 | C22 | H20 | 120.2° | 120.1° |
O26 | C25 | C28 | 126.8° | 120.2° |
C25 | O26 | C27 | 129.5° | 117.0° |
C25 | C28 | C21 | 119.2° | 119.1° |
C25 | C28 | O29 | 133.6° | 133.2° |
C28 | C21 | C20 | 108.7° | 105.7° |
C21 | C28 | O29 | 107.2° | 107.6° |
C21 | C20 | C19 | 105.5° | 106.1° |
C21 | C20 | H19 | 127.2° | 127.0° |
O26 | C27 | H23 | 109.5° | 109.5° |
O26 | C27 | H24 | 109.5° | 109.5° |
O26 | C27 | H25 | 109.4° | 109.5° |
C28 | O29 | C19 | 108.3° | 110.8° |
C01 | C02 | C03 | 117.2° | 109.4° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.4° |
C01 | C02 | H4 | 107.5° | 109.5° |
C01 | C02 | H5 | 107.5° | 109.5° |
C20 | C19 | O29 | 110.3° | 109.7° |
C20 | C19 | C17 | 125.6° | 125.1° |
C19 | C20 | H19 | 127.3° | 127.0° |
O29 | C19 | C17 | 124.1° | 125.1° |
C02 | C03 | C04 | 115.7° | 109.4° |
C03 | C02 | H4 | 107.5° | 109.4° |
C03 | C02 | H5 | 107.5° | 109.5° |
C02 | C03 | H6 | 107.9° | 109.4° |
C02 | C03 | H7 | 107.9° | 109.5° |
C19 | C17 | O18 | 123.4° | 120.0° |
C19 | C17 | N16 | 114.9° | 120.0° |
C03 | C04 | C05 | 118.7° | 109.5° |
C04 | C03 | H6 | 107.9° | 109.5° |
C04 | C03 | H7 | 107.9° | 109.5° |
C03 | C04 | H8 | 107.1° | 109.5° |
C03 | C04 | H26 | 107.1° | 109.5° |
O18 | C17 | N16 | 121.7° | 120.0° |
C17 | N16 | C15 | 118.1° | 120.0° |
C17 | N16 | H18 | 120.9° | 120.0° |
C04 | C05 | C06 | 115.6° | 109.5° |
C05 | C04 | H8 | 107.1° | 109.4° |
C04 | C05 | H9 | 107.9° | 109.4° |
C05 | C04 | H26 | 107.1° | 109.5° |
C04 | C05 | H27 | 107.9° | 109.5° |
N16 | C15 | N14 | 110.3° | 109.5° |
N16 | C15 | H16 | 109.3° | 109.5° |
N16 | C15 | H17 | 109.3° | 109.5° |
C15 | N16 | H18 | 120.9° | 120.0° |
C05 | C06 | C12 | 112.4° | 109.5° |
C05 | C06 | C07 | 115.5° | 109.5° |
C06 | C05 | H9 | 107.9° | 109.5° |
C05 | C06 | H10 | 106.9° | 109.5° |
C06 | C05 | H27 | 107.9° | 109.5° |
C15 | N14 | C12 | 119.5° | 120.0° |
C15 | N14 | H15 | 120.3° | 120.0° |
N14 | C15 | H16 | 109.3° | 109.5° |
N14 | C15 | H17 | 109.2° | 109.4° |
O13 | C12 | N14 | 120.6° | 120.0° |
O13 | C12 | C06 | 122.7° | 120.0° |
N14 | C12 | C06 | 116.7° | 120.0° |
C12 | N14 | H15 | 120.2° | 120.0° |
C12 | C06 | C07 | 108.2° | 109.4° |
C12 | C06 | H10 | 106.9° | 109.5° |
C06 | C07 | N08 | 111.2° | 109.5° |
C07 | C06 | H10 | 106.5° | 109.4° |
C06 | C07 | H11 | 109.0° | 109.5° |
C06 | C07 | H12 | 109.0° | 109.5° |
C07 | N08 | C10 | 121.4° | 111.0° |
C07 | N08 | O09 | 122.2° | 111.0° |
N08 | C07 | H11 | 109.1° | 109.5° |
N08 | C07 | H12 | 109.0° | 109.4° |
C10 | N08 | O09 | 116.4° | 111.0° |
N08 | C10 | O11 | 117.2° | 109.5° |
N08 | C10 | H14 | 107.5° | 109.5° |
N08 | C10 | H28 | 107.5° | 109.5° |
N08 | O09 | H13 | 109.5° | 114.0° |
O11 | C10 | H14 | 107.5° | 109.4° |
O11 | C10 | H28 | 107.5° | 109.5° |
C10 | O11 | H29 | 109.5° | 114.0° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.4° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C02 | H5 | 109.5° | 109.5° |
H6 | C03 | H7 | 109.5° | 109.5° |
H8 | C04 | H26 | 109.5° | 109.5° |
H9 | C05 | H27 | 109.4° | 109.5° |
H11 | C07 | H12 | 109.5° | 109.5° |
H14 | C10 | H28 | 109.5° | 109.4° |
H16 | C15 | H17 | 109.5° | 109.5° |
H23 | C27 | H24 | 109.5° | 109.4° |
H23 | C27 | H25 | 109.5° | 109.5° |
H24 | C27 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C23 | C22 | H21 | 180.0° | 179.9° |
C23 | C24 | C25 | H22 | 180.0° | 179.9° |
C24 | C23 | C22 | C21 | 0.1° | 0.1° |
C23 | C24 | C25 | O26 | 179.8° | 179.9° |
C23 | C24 | C25 | C28 | 0.4° | 0.0° |
C24 | C23 | C22 | H20 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.2° | 0.1° |
C23 | C22 | C21 | H20 | 180.0° | 179.9° |
C23 | C22 | C21 | C28 | 0.1° | 0.0° |
C23 | C22 | C21 | C20 | 179.8° | 179.7° |
C22 | C23 | C24 | H22 | 179.9° | 179.9° |
C24 | C25 | O26 | C28 | 179.4° | 179.9° |
C24 | C25 | C28 | C21 | 0.4° | 0.1° |
C24 | C25 | O26 | C27 | 174.9° | 0.0° |
C24 | C25 | C28 | O29 | 179.7° | 179.9° |
C25 | C24 | C23 | H21 | 179.8° | 179.9° |
C22 | C21 | C28 | C25 | 0.1° | 0.1° |
C22 | C21 | C28 | C20 | 179.8° | 179.8° |
C22 | C21 | C28 | O29 | 179.6° | 179.9° |
C22 | C21 | C20 | C19 | 179.9° | 179.7° |
C22 | C21 | C20 | H19 | 0.1° | 0.3° |
C21 | C22 | C23 | H21 | 179.9° | 180.0° |
O26 | C25 | C28 | C21 | 179.7° | 180.0° |
O26 | C25 | C28 | O29 | 0.9° | 0.2° |
O26 | C25 | C24 | H22 | 0.2° | 0.1° |
C25 | O26 | C27 | H23 | 180.0° | 179.9° |
C25 | O26 | C27 | H24 | 60.0° | 60.0° |
C25 | O26 | C27 | H25 | 60.0° | 60.0° |
C25 | C28 | C21 | O29 | 179.5° | 179.9° |
C25 | C28 | C21 | C20 | 179.6° | 179.7° |
C28 | C25 | O26 | C27 | 5.7° | 179.9° |
C25 | C28 | O29 | C19 | 179.8° | 179.5° |
C28 | C25 | C24 | H22 | 179.6° | 180.0° |
C28 | C21 | C20 | C19 | 0.1° | 0.1° |
C21 | C28 | O29 | C19 | 0.4° | 0.3° |
C28 | C21 | C20 | H19 | 179.9° | 180.0° |
C28 | C21 | C22 | H20 | 179.9° | 180.0° |
C20 | C21 | C28 | O29 | 0.2° | 0.2° |
C21 | C20 | C19 | H19 | 180.0° | 179.9° |
C21 | C20 | C19 | O29 | 0.4° | 0.3° |
C21 | C20 | C19 | C17 | 179.8° | 179.9° |
C20 | C21 | C22 | H20 | 0.2° | 0.3° |
O26 | C27 | H23 | H24 | 120.0° | 120.0° |
O26 | C27 | H23 | H25 | 120.0° | 120.0° |
O26 | C27 | H24 | H25 | 119.9° | 120.1° |
C28 | O29 | C19 | C20 | 0.5° | 0.4° |
C28 | O29 | C19 | C17 | 179.9° | 179.9° |
C01 | C02 | C03 | H4 | 121.1° | 120.0° |
C01 | C02 | C03 | H5 | 121.1° | 120.0° |
C01 | C02 | C03 | C04 | 139.7° | 180.0° |
C02 | C01 | H1 | H2 | 120.0° | 120.1° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | H4 | H5 | 116.5° | 120.1° |
C01 | C02 | C03 | H6 | 18.8° | 60.0° |
C01 | C02 | C03 | H7 | 99.4° | 60.0° |
C20 | C19 | O29 | C17 | 179.4° | 179.7° |
C20 | C19 | C17 | O18 | 16.5° | 0.1° |
C20 | C19 | C17 | N16 | 164.4° | 180.0° |
O29 | C19 | C17 | O18 | 162.8° | 179.7° |
O29 | C19 | C17 | N16 | 16.2° | 0.3° |
O29 | C19 | C20 | H19 | 179.6° | 179.8° |
C02 | C03 | C04 | H6 | 120.9° | 120.0° |
C02 | C03 | C04 | H7 | 120.9° | 120.0° |
C02 | C03 | C04 | C05 | 172.5° | 180.0° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | H2 | 60.0° | 60.0° |
C03 | C02 | C01 | H3 | 60.0° | 60.0° |
C03 | C02 | H4 | H5 | 116.5° | 120.0° |
C02 | C03 | H6 | H7 | 117.2° | 120.0° |
C02 | C03 | C04 | H8 | 66.1° | 60.0° |
C02 | C03 | C04 | H26 | 51.2° | 60.0° |
C19 | C17 | O18 | N16 | 179.0° | 180.0° |
C19 | C17 | N16 | C15 | 178.4° | 180.0° |
C19 | C17 | N16 | H18 | 1.6° | 0.0° |
C17 | C19 | C20 | H19 | 0.2° | 0.1° |
C03 | C04 | C05 | H8 | 121.3° | 120.0° |
C03 | C04 | C05 | H26 | 121.3° | 120.0° |
C03 | C04 | C05 | C06 | 162.4° | 174.8° |
C04 | C03 | C02 | H4 | 99.1° | 60.0° |
C04 | C03 | C02 | H5 | 18.6° | 60.0° |
C04 | C03 | H6 | H7 | 117.2° | 120.1° |
C03 | C04 | H8 | H26 | 115.8° | 120.1° |
C03 | C04 | C05 | H9 | 76.7° | 65.1° |
C03 | C04 | C05 | H27 | 41.5° | 54.8° |
O18 | C17 | N16 | C15 | 0.6° | 0.0° |
O18 | C17 | N16 | H18 | 179.4° | 180.0° |
C17 | N16 | C15 | H18 | 180.0° | 180.0° |
C17 | N16 | C15 | N14 | 62.8° | 95.0° |
C17 | N16 | C15 | H16 | 57.3° | 25.0° |
C17 | N16 | C15 | H17 | 177.1° | 145.0° |
C04 | C05 | C06 | H9 | 120.9° | 120.0° |
C04 | C05 | C06 | H27 | 120.9° | 120.0° |
C04 | C05 | C06 | C12 | 47.8° | 66.5° |
C04 | C05 | C06 | C07 | 172.5° | 173.5° |
C05 | C04 | C03 | H6 | 51.7° | 60.1° |
C05 | C04 | C03 | H7 | 66.6° | 60.0° |
C05 | C04 | H8 | H26 | 115.8° | 120.0° |
C04 | C05 | H9 | H27 | 117.2° | 120.0° |
C04 | C05 | C06 | H10 | 69.2° | 53.6° |
N16 | C15 | N14 | H16 | 120.1° | 120.0° |
N16 | C15 | N14 | H17 | 120.1° | 120.0° |
N16 | C15 | N14 | C12 | 64.3° | 95.0° |
N16 | C15 | N14 | H15 | 115.7° | 85.0° |
N16 | C15 | H16 | H17 | 119.7° | 120.0° |
C05 | C06 | C12 | O13 | 73.0° | 0.0° |
C05 | C06 | C12 | N14 | 108.2° | 180.0° |
C05 | C06 | C12 | C07 | 128.6° | 120.0° |
C05 | C06 | C12 | H10 | 117.0° | 120.1° |
C05 | C06 | C07 | H10 | 118.5° | 120.0° |
C05 | C06 | C07 | N08 | 172.8° | 65.2° |
C06 | C05 | C04 | H8 | 41.1° | 54.8° |
C06 | C05 | H9 | H27 | 117.2° | 120.1° |
C05 | C06 | C07 | H11 | 66.9° | 174.8° |
C05 | C06 | C07 | H12 | 52.6° | 54.8° |
C06 | C05 | C04 | H26 | 76.3° | 65.1° |
C15 | N14 | C12 | O13 | 1.1° | 0.0° |
C15 | N14 | C12 | H15 | 180.0° | 180.0° |
C15 | N14 | C12 | C06 | 179.9° | 180.0° |
N14 | C15 | H16 | H17 | 119.6° | 120.0° |
N14 | C15 | N16 | H18 | 117.2° | 85.0° |
O13 | C12 | N14 | C06 | 178.9° | 180.0° |
O13 | C12 | C06 | C07 | 55.7° | 120.0° |
O13 | C12 | C06 | H10 | 170.0° | 120.0° |
O13 | C12 | N14 | H15 | 179.0° | 180.0° |
N14 | C12 | C06 | C07 | 123.2° | 60.0° |
N14 | C12 | C06 | H10 | 8.8° | 60.0° |
C12 | N14 | C15 | H16 | 175.6° | 145.0° |
C12 | N14 | C15 | H17 | 55.9° | 25.0° |
C12 | C06 | C07 | H10 | 114.6° | 120.0° |
C12 | C06 | C07 | N08 | 60.3° | 174.8° |
C12 | C06 | C05 | H9 | 73.1° | 53.5° |
C12 | C06 | C07 | H11 | 60.0° | 54.8° |
C12 | C06 | C07 | H12 | 179.4° | 65.2° |
C06 | C12 | N14 | H15 | 0.1° | 0.0° |
C12 | C06 | C05 | H27 | 168.7° | 173.5° |
C06 | C07 | N08 | H11 | 120.3° | 120.0° |
C06 | C07 | N08 | H12 | 120.2° | 120.0° |
C06 | C07 | N08 | C10 | 110.7° | 170.0° |
C06 | C07 | N08 | O09 | 67.3° | 66.1° |
C07 | C06 | C05 | H9 | 51.6° | 66.5° |
C06 | C07 | H11 | H12 | 119.2° | 120.0° |
C07 | C06 | C05 | H27 | 66.6° | 53.5° |
C07 | N08 | C10 | O09 | 178.1° | 123.9° |
C07 | N08 | C10 | O11 | 178.6° | 85.1° |
N08 | C07 | C06 | H10 | 54.3° | 54.8° |
N08 | C07 | H11 | H12 | 119.2° | 120.0° |
C07 | N08 | O09 | H13 | 180.0° | 180.0° |
C07 | N08 | C10 | H14 | 57.4° | 155.0° |
C07 | N08 | C10 | H28 | 60.3° | 35.0° |
N08 | C10 | O11 | H14 | 121.1° | 120.0° |
N08 | C10 | O11 | H28 | 121.1° | 120.1° |
C10 | N08 | C07 | H11 | 9.5° | 70.0° |
C10 | N08 | C07 | H12 | 129.0° | 50.0° |
C10 | N08 | O09 | H13 | 1.9° | 56.1° |
N08 | C10 | H14 | H28 | 116.5° | 120.0° |
N08 | C10 | O11 | H29 | 180.0° | 180.0° |
O09 | N08 | C10 | O11 | 0.4° | 151.0° |
O09 | N08 | C07 | H11 | 172.5° | 54.0° |
O09 | N08 | C07 | H12 | 53.0° | 173.9° |
O09 | N08 | C10 | H14 | 120.7° | 31.1° |
O09 | N08 | C10 | H28 | 121.6° | 88.9° |
O11 | C10 | H14 | H28 | 116.5° | 120.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 58.9° | 60.1° |
H1 | C01 | C02 | H5 | 58.8° | 60.0° |
H2 | C01 | C02 | H4 | 61.1° | 60.0° |
H2 | C01 | C02 | H5 | 178.9° | 180.0° |
H3 | C01 | C02 | H4 | 178.9° | 180.0° |
H3 | C01 | C02 | H5 | 61.1° | 60.0° |
H4 | C02 | C03 | H6 | 140.0° | 180.0° |
H4 | C02 | C03 | H7 | 21.8° | 59.9° |
H5 | C02 | C03 | H6 | 102.3° | 60.0° |
H5 | C02 | C03 | H7 | 139.5° | 180.0° |
H6 | C03 | C04 | H8 | 173.0° | 180.0° |
H6 | C03 | C04 | H26 | 69.7° | 59.9° |
H7 | C03 | C04 | H8 | 54.7° | 59.9° |
H7 | C03 | C04 | H26 | 172.1° | 180.0° |
H8 | C04 | C05 | H9 | 162.0° | 174.8° |
H8 | C04 | C05 | H27 | 79.8° | 65.2° |
H9 | C05 | C06 | H10 | 169.9° | 173.5° |
H9 | C05 | C04 | H26 | 44.6° | 54.9° |
H10 | C06 | C07 | H11 | 174.6° | 65.2° |
H10 | C06 | C07 | H12 | 65.9° | 174.8° |
H10 | C06 | C05 | H27 | 51.7° | 66.4° |
H14 | C10 | O11 | H29 | 58.9° | 60.0° |
H15 | N14 | C15 | H16 | 4.4° | 35.0° |
H15 | N14 | C15 | H17 | 124.1° | 155.0° |
H16 | C15 | N16 | H18 | 122.7° | 155.0° |
H17 | C15 | N16 | H18 | 2.9° | 35.0° |
H20 | C22 | C23 | H21 | 0.0° | 0.1° |
H21 | C23 | C24 | H22 | 0.2° | 0.0° |
H23 | C27 | H24 | H25 | 120.0° | 120.0° |
H26 | C04 | C05 | H27 | 162.8° | 174.8° |
H28 | C10 | O11 | H29 | 58.9° | 60.0° |