EJI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F1 | C2 | sing | 1.35Å | 1.34Å | |
C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.49Å | |
C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | C9 | sing | 1.51Å | 1.56Å | |
C8 | C25 | sing | 1.53Å | 1.58Å | |
C9 | O10 | doub | 1.21Å | 1.22Å | |
C9 | N11 | sing | 1.35Å | 1.38Å | |
N11 | C12 | sing | 1.47Å | 1.44Å | |
N11 | C25 | sing | 1.47Å | 1.50Å | |
C12 | C13 | sing | 1.53Å | 1.56Å | |
C12 | C24 | sing | 1.53Å | 1.54Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C14 | N15 | sing | 1.47Å | 1.51Å | |
N15 | C16 | sing | 1.35Å | 1.43Å | |
N15 | C23 | sing | 1.47Å | 1.50Å | |
C16 | O17 | doub | 1.21Å | 1.24Å | |
C23 | C24 | sing | 1.53Å | 1.55Å | |
C25 | C26 | sing | 1.51Å | 1.50Å | |
C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C35 | sing | 1.38Å | 1.42Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
C28 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
C29 | C30 | sing | 1.48Å | 1.48Å | |
C29 | C34 | sing | 1.40Å | 1.41Å | Aromatic |
C30 | O31 | doub | 1.22Å | 1.23Å | |
C30 | O32 | sing | 1.35Å | 1.38Å | |
O32 | C33 | sing | 1.45Å | 1.43Å | |
C34 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
C7 | H39 | sing | 1.08Å | 1.08Å | |
C8 | H40 | sing | 1.09Å | 1.10Å | |
C6 | H38 | sing | 1.08Å | 1.08Å | |
C4 | H37 | sing | 1.08Å | 1.08Å | |
C3 | H36 | sing | 1.08Å | 1.08Å | |
C12 | H41 | sing | 1.09Å | 1.10Å | |
C13 | H42 | sing | 1.09Å | 1.10Å | |
C13 | H43 | sing | 1.09Å | 1.10Å | |
C14 | H44 | sing | 1.09Å | 1.10Å | |
C14 | H45 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H48 | sing | 1.09Å | 1.10Å | |
C23 | H49 | sing | 1.09Å | 1.10Å | |
C24 | H51 | sing | 1.09Å | 1.10Å | |
C24 | H50 | sing | 1.09Å | 1.10Å | |
C25 | H52 | sing | 1.09Å | 1.10Å | |
C27 | H53 | sing | 1.08Å | 1.08Å | |
C28 | H54 | sing | 1.08Å | 1.08Å | |
C33 | H56 | sing | 1.09Å | 1.10Å | |
C33 | H57 | sing | 1.09Å | 1.10Å | |
C33 | H55 | sing | 1.09Å | 1.10Å | |
C34 | H58 | sing | 1.08Å | 1.08Å | |
C35 | H59 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C2 | C3 | 117.6° | 120.0° |
F1 | C2 | C7 | 120.4° | 120.1° |
C3 | C2 | C7 | 122.0° | 120.0° |
C2 | C3 | C4 | 118.7° | 120.0° |
C2 | C3 | H36 | 120.6° | 120.0° |
C2 | C7 | C6 | 118.3° | 119.9° |
C2 | C7 | H39 | 120.9° | 120.0° |
C3 | C4 | C5 | 120.5° | 120.0° |
C3 | C4 | H37 | 119.7° | 120.0° |
C4 | C3 | H36 | 120.6° | 120.0° |
C4 | C5 | C6 | 120.3° | 120.1° |
C4 | C5 | C8 | 117.8° | 119.9° |
C5 | C4 | H37 | 119.8° | 120.0° |
C6 | C5 | C8 | 121.9° | 120.0° |
C5 | C6 | C7 | 120.1° | 120.1° |
C5 | C6 | H38 | 119.9° | 120.0° |
C5 | C8 | C9 | 116.0° | 113.3° |
C5 | C8 | C25 | 114.8° | 113.3° |
C5 | C8 | H40 | 113.0° | 112.7° |
C6 | C7 | H39 | 120.8° | 120.0° |
C7 | C6 | H38 | 119.9° | 119.9° |
C9 | C8 | C25 | 86.9° | 89.0° |
C8 | C9 | O10 | 136.1° | 135.5° |
C8 | C9 | N11 | 90.5° | 88.9° |
C9 | C8 | H40 | 111.9° | 113.3° |
C8 | C25 | N11 | 85.8° | 83.9° |
C8 | C25 | C26 | 113.8° | 114.1° |
C25 | C8 | H40 | 111.7° | 113.3° |
C8 | C25 | H52 | 113.0° | 114.1° |
O10 | C9 | N11 | 133.3° | 135.6° |
C9 | N11 | C12 | 133.9° | 130.9° |
C9 | N11 | C25 | 96.6° | 98.3° |
C12 | N11 | C25 | 129.4° | 130.9° |
N11 | C12 | C13 | 109.3° | 109.4° |
N11 | C12 | C24 | 107.8° | 109.4° |
N11 | C12 | H41 | 110.8° | 109.5° |
N11 | C25 | C26 | 112.7° | 114.2° |
N11 | C25 | H52 | 114.3° | 114.1° |
C13 | C12 | C24 | 110.3° | 109.6° |
C12 | C13 | C14 | 109.0° | 109.3° |
C13 | C12 | H41 | 109.2° | 109.4° |
C12 | C13 | H42 | 109.6° | 109.5° |
C12 | C13 | H43 | 109.6° | 109.5° |
C12 | C24 | C23 | 108.5° | 109.3° |
C24 | C12 | H41 | 109.4° | 109.5° |
C12 | C24 | H51 | 109.7° | 109.6° |
C12 | C24 | H50 | 109.7° | 109.5° |
C13 | C14 | N15 | 111.4° | 108.8° |
C14 | C13 | H42 | 109.5° | 109.5° |
C14 | C13 | H43 | 109.6° | 109.5° |
C13 | C14 | H44 | 109.0° | 109.6° |
C13 | C14 | H45 | 109.0° | 109.6° |
C14 | N15 | C16 | 123.8° | 120.7° |
C14 | N15 | C23 | 113.0° | 118.7° |
N15 | C14 | H44 | 109.0° | 109.6° |
N15 | C14 | H45 | 109.0° | 109.5° |
C16 | N15 | C23 | 116.4° | 120.6° |
N15 | C16 | O17 | 122.3° | 120.0° |
N15 | C16 | H16 | 118.9° | 120.0° |
N15 | C23 | C24 | 109.9° | 108.7° |
N15 | C23 | H48 | 109.3° | 109.6° |
N15 | C23 | H49 | 109.3° | 109.6° |
O17 | C16 | H16 | 118.8° | 120.0° |
C24 | C23 | H48 | 109.4° | 109.6° |
C24 | C23 | H49 | 109.3° | 109.6° |
C23 | C24 | H51 | 109.7° | 109.5° |
C23 | C24 | H50 | 109.7° | 109.4° |
C25 | C26 | C27 | 118.8° | 119.9° |
C25 | C26 | C35 | 120.7° | 119.8° |
C26 | C25 | H52 | 114.2° | 113.3° |
C27 | C26 | C35 | 120.4° | 120.3° |
C26 | C27 | C28 | 119.8° | 120.1° |
C26 | C27 | H53 | 120.1° | 119.9° |
C26 | C35 | C34 | 120.2° | 120.2° |
C26 | C35 | H59 | 119.9° | 119.9° |
C27 | C28 | C29 | 119.8° | 119.9° |
C28 | C27 | H53 | 120.1° | 120.0° |
C27 | C28 | H54 | 120.1° | 120.0° |
C28 | C29 | C30 | 116.8° | 120.2° |
C28 | C29 | C34 | 121.3° | 119.7° |
C29 | C28 | H54 | 120.1° | 120.1° |
C30 | C29 | C34 | 121.8° | 120.1° |
C29 | C30 | O31 | 125.2° | 120.0° |
C29 | C30 | O32 | 113.5° | 120.0° |
C29 | C34 | C35 | 118.4° | 119.8° |
C29 | C34 | H58 | 120.8° | 120.1° |
O31 | C30 | O32 | 121.3° | 120.0° |
C30 | O32 | C33 | 118.6° | 117.0° |
O32 | C33 | H56 | 109.5° | 109.5° |
O32 | C33 | H57 | 109.5° | 109.5° |
O32 | C33 | H55 | 109.5° | 109.5° |
C35 | C34 | H58 | 120.8° | 120.1° |
C34 | C35 | H59 | 119.9° | 119.9° |
H42 | C13 | H43 | 109.5° | 109.5° |
H44 | C14 | H45 | 109.5° | 109.7° |
H48 | C23 | H49 | 109.5° | 109.7° |
H51 | C24 | H50 | 109.4° | 109.5° |
H56 | C33 | H57 | 109.4° | 109.5° |
H56 | C33 | H55 | 109.5° | 109.5° |
H57 | C33 | H55 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C2 | C3 | C7 | 180.0° | 179.9° |
F1 | C2 | C3 | C4 | 179.2° | 180.0° |
F1 | C2 | C7 | C6 | 179.6° | 179.7° |
F1 | C2 | C7 | H39 | 0.4° | 0.0° |
F1 | C2 | C3 | H36 | 0.7° | 0.3° |
C2 | C3 | C4 | H36 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.3° | 0.3° |
C3 | C2 | C7 | C6 | 0.4° | 0.4° |
C3 | C2 | C7 | H39 | 179.6° | 180.0° |
C2 | C3 | C4 | H37 | 179.7° | 180.0° |
C7 | C2 | C3 | C4 | 0.7° | 0.1° |
C2 | C7 | C6 | C5 | 0.4° | 0.3° |
C2 | C7 | C6 | H39 | 180.0° | 179.6° |
C2 | C7 | C6 | H38 | 179.7° | 179.7° |
C7 | C2 | C3 | H36 | 179.3° | 179.7° |
C3 | C4 | C5 | H37 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 0.4° | 0.3° |
C3 | C4 | C5 | C8 | 178.9° | 179.7° |
C4 | C5 | C6 | C8 | 178.5° | 180.0° |
C4 | C5 | C6 | C7 | 0.7° | 0.0° |
C4 | C5 | C8 | C9 | 175.1° | 40.5° |
C4 | C5 | C8 | C25 | 85.7° | 59.0° |
C4 | C5 | C8 | H40 | 43.9° | 170.8° |
C4 | C5 | C6 | H38 | 179.3° | 179.9° |
C5 | C4 | C3 | H36 | 179.7° | 180.0° |
C5 | C6 | C7 | H38 | 180.0° | 179.9° |
C6 | C5 | C8 | C9 | 3.4° | 139.5° |
C6 | C5 | C8 | C25 | 95.8° | 121.0° |
C5 | C6 | C7 | H39 | 179.7° | 180.0° |
C6 | C5 | C8 | H40 | 134.6° | 9.3° |
C6 | C5 | C4 | H37 | 179.6° | 180.0° |
C8 | C5 | C6 | C7 | 179.2° | 180.0° |
C5 | C8 | C9 | C25 | 116.2° | 115.0° |
C5 | C8 | C9 | H40 | 131.7° | 130.0° |
C5 | C8 | C25 | H40 | 130.2° | 130.0° |
C5 | C8 | C9 | O10 | 63.3° | 64.9° |
C5 | C8 | C9 | N11 | 118.5° | 115.0° |
C5 | C8 | C25 | N11 | 119.5° | 115.0° |
C5 | C8 | C25 | C26 | 127.5° | 131.2° |
C8 | C5 | C6 | H38 | 0.8° | 0.0° |
C8 | C5 | C4 | H37 | 1.1° | 0.0° |
C5 | C8 | C25 | H52 | 4.9° | 1.3° |
C9 | C8 | C25 | H40 | 112.4° | 115.0° |
C8 | C9 | O10 | N11 | 177.5° | 179.9° |
C8 | C9 | N11 | C12 | 177.4° | 180.0° |
C9 | C8 | C25 | N11 | 2.2° | 0.0° |
C9 | C8 | C25 | C26 | 115.2° | 113.8° |
C9 | C8 | C25 | H52 | 112.5° | 113.7° |
C25 | C8 | C9 | O10 | 179.5° | 180.0° |
C8 | C25 | N11 | C12 | 177.5° | 180.0° |
C8 | C25 | N11 | C26 | 114.0° | 113.7° |
C8 | C25 | N11 | H52 | 113.4° | 113.7° |
C8 | C25 | C26 | H52 | 131.8° | 132.9° |
C8 | C25 | C26 | C27 | 139.7° | 107.3° |
C8 | C25 | C26 | C35 | 43.9° | 72.4° |
O10 | C9 | N11 | C12 | 0.8° | 0.0° |
O10 | C9 | N11 | C25 | 179.2° | 180.0° |
O10 | C9 | C8 | H40 | 68.4° | 65.0° |
C9 | N11 | C12 | C25 | 179.9° | 180.0° |
C9 | N11 | C12 | C13 | 42.3° | 54.5° |
C9 | N11 | C12 | C24 | 77.6° | 65.6° |
C9 | N11 | C25 | C26 | 116.5° | 113.7° |
N11 | C9 | C8 | H40 | 109.8° | 115.0° |
C9 | N11 | C12 | H41 | 162.7° | 174.4° |
C9 | N11 | C25 | H52 | 110.9° | 113.7° |
N11 | C12 | C13 | C24 | 118.4° | 120.0° |
N11 | C12 | C13 | H41 | 121.4° | 119.9° |
N11 | C12 | C24 | H41 | 120.6° | 120.0° |
N11 | C12 | C13 | C14 | 176.9° | 178.6° |
N11 | C12 | C24 | C23 | 179.9° | 178.6° |
C12 | N11 | C25 | C26 | 63.4° | 66.3° |
N11 | C12 | C13 | H42 | 63.2° | 58.7° |
N11 | C12 | C13 | H43 | 56.9° | 61.5° |
N11 | C12 | C24 | H51 | 60.0° | 61.4° |
N11 | C12 | C24 | H50 | 60.2° | 58.7° |
C12 | N11 | C25 | H52 | 69.2° | 66.3° |
C25 | N11 | C12 | C13 | 137.6° | 125.6° |
C25 | N11 | C12 | C24 | 102.5° | 114.4° |
N11 | C25 | C26 | H52 | 132.6° | 132.9° |
N11 | C25 | C26 | C27 | 124.7° | 158.5° |
N11 | C25 | C26 | C35 | 51.7° | 21.7° |
N11 | C25 | C8 | H40 | 110.2° | 115.0° |
C25 | N11 | C12 | H41 | 17.2° | 5.6° |
C13 | C12 | C24 | H41 | 120.1° | 120.1° |
C12 | C13 | C14 | H42 | 119.9° | 120.0° |
C12 | C13 | C14 | H43 | 119.9° | 119.9° |
C12 | C13 | C14 | N15 | 54.7° | 54.6° |
C13 | C12 | C24 | C23 | 60.6° | 61.4° |
C12 | C13 | H42 | H43 | 120.2° | 120.1° |
C12 | C13 | C14 | H44 | 65.6° | 65.2° |
C12 | C13 | C14 | H45 | 175.1° | 174.4° |
C13 | C12 | C24 | H51 | 59.3° | 58.5° |
C13 | C12 | C24 | H50 | 179.5° | 178.7° |
C24 | C12 | C13 | C14 | 58.5° | 61.4° |
C12 | C24 | C23 | N15 | 59.1° | 54.6° |
C12 | C24 | C23 | H51 | 119.9° | 120.0° |
C12 | C24 | C23 | H50 | 119.9° | 119.9° |
C24 | C12 | C13 | H42 | 178.4° | 178.7° |
C24 | C12 | C13 | H43 | 61.4° | 58.5° |
C12 | C24 | C23 | H48 | 60.9° | 65.1° |
C12 | C24 | C23 | H49 | 179.2° | 174.4° |
C12 | C24 | H51 | H50 | 120.4° | 120.2° |
C13 | C14 | N15 | H44 | 120.3° | 119.8° |
C13 | C14 | N15 | H45 | 120.3° | 119.8° |
C13 | C14 | N15 | C16 | 154.4° | 126.3° |
C13 | C14 | N15 | C23 | 55.7° | 53.6° |
C14 | C13 | C12 | H41 | 61.7° | 58.7° |
C14 | C13 | H42 | H43 | 120.2° | 120.1° |
C13 | C14 | H44 | H45 | 119.1° | 120.3° |
C14 | N15 | C16 | C23 | 148.9° | 180.0° |
C14 | N15 | C16 | O17 | 160.4° | 180.0° |
C14 | N15 | C23 | C24 | 57.3° | 53.6° |
N15 | C14 | C13 | H42 | 174.7° | 174.6° |
N15 | C14 | C13 | H43 | 65.2° | 65.3° |
N15 | C14 | H44 | H45 | 119.2° | 120.3° |
C14 | N15 | C16 | H16 | 19.6° | 0.0° |
C14 | N15 | C23 | H48 | 62.7° | 66.2° |
C14 | N15 | C23 | H49 | 177.4° | 173.4° |
N15 | C16 | O17 | H16 | 180.0° | 180.0° |
C16 | N15 | C23 | C24 | 150.4° | 126.4° |
C16 | N15 | C14 | H44 | 85.3° | 113.8° |
C16 | N15 | C14 | H45 | 34.1° | 6.6° |
C16 | N15 | C23 | H48 | 89.5° | 113.8° |
C16 | N15 | C23 | H49 | 30.4° | 6.6° |
C23 | N15 | C16 | O17 | 11.5° | 0.0° |
N15 | C23 | C24 | H48 | 120.1° | 119.8° |
N15 | C23 | C24 | H49 | 120.0° | 119.8° |
C23 | N15 | C14 | H44 | 64.5° | 66.2° |
C23 | N15 | C14 | H45 | 176.0° | 173.4° |
C23 | N15 | C16 | H16 | 168.5° | 180.0° |
N15 | C23 | H48 | H49 | 119.8° | 120.3° |
N15 | C23 | C24 | H51 | 60.7° | 65.4° |
N15 | C23 | C24 | H50 | 179.0° | 174.6° |
C23 | C24 | C12 | H41 | 59.5° | 58.6° |
C24 | C23 | H48 | H49 | 119.8° | 120.4° |
C23 | C24 | H51 | H50 | 120.4° | 120.0° |
C25 | C26 | C27 | C35 | 176.4° | 179.8° |
C25 | C26 | C27 | C28 | 179.1° | 180.0° |
C25 | C26 | C35 | C34 | 178.5° | 179.8° |
C26 | C25 | C8 | H40 | 2.8° | 1.2° |
C25 | C26 | C27 | H53 | 0.8° | 0.1° |
C25 | C26 | C35 | H59 | 1.4° | 0.0° |
C26 | C27 | C28 | H53 | 180.0° | 179.9° |
C26 | C27 | C28 | C29 | 1.1° | 0.0° |
C27 | C26 | C35 | C34 | 2.3° | 0.5° |
C27 | C26 | C25 | H52 | 7.9° | 25.6° |
C26 | C27 | C28 | H54 | 178.9° | 180.0° |
C27 | C26 | C35 | H59 | 177.7° | 179.7° |
C35 | C26 | C27 | C28 | 2.8° | 0.3° |
C26 | C35 | C34 | C29 | 0.0° | 0.4° |
C26 | C35 | C34 | H59 | 180.0° | 179.8° |
C35 | C26 | C25 | H52 | 175.7° | 154.7° |
C35 | C26 | C27 | H53 | 177.2° | 179.8° |
C26 | C35 | C34 | H58 | 180.0° | 179.7° |
C27 | C28 | C29 | H54 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 176.7° | 179.9° |
C27 | C28 | C29 | C34 | 1.1° | 0.1° |
C28 | C29 | C30 | C34 | 175.5° | 179.9° |
C28 | C29 | C30 | O31 | 6.3° | 0.1° |
C28 | C29 | C30 | O32 | 176.5° | 180.0° |
C28 | C29 | C34 | C35 | 1.6° | 0.1° |
C29 | C28 | C27 | H53 | 178.9° | 179.9° |
C28 | C29 | C34 | H58 | 178.4° | 180.0° |
C29 | C30 | O31 | O32 | 177.1° | 179.9° |
C29 | C30 | O32 | C33 | 180.0° | 179.9° |
C30 | C29 | C34 | C35 | 176.9° | 179.7° |
C30 | C29 | C28 | H54 | 3.4° | 0.1° |
C30 | C29 | C34 | H58 | 3.1° | 0.2° |
C34 | C29 | C30 | O31 | 169.2° | 180.0° |
C34 | C29 | C30 | O32 | 8.0° | 0.1° |
C29 | C34 | C35 | H58 | 180.0° | 179.9° |
C34 | C29 | C28 | H54 | 178.9° | 180.0° |
C29 | C34 | C35 | H59 | 179.9° | 179.8° |
O31 | C30 | O32 | C33 | 2.7° | 0.0° |
C30 | O32 | C33 | H56 | 180.0° | 60.0° |
C30 | O32 | C33 | H57 | 60.0° | 60.0° |
C30 | O32 | C33 | H55 | 60.0° | 180.0° |
O32 | C33 | H56 | H57 | 120.0° | 120.0° |
O32 | C33 | H56 | H55 | 120.0° | 120.0° |
O32 | C33 | H57 | H55 | 120.0° | 120.0° |
H39 | C7 | C6 | H38 | 0.3° | 0.1° |
H40 | C8 | C25 | H52 | 135.1° | 131.3° |
H37 | C4 | C3 | H36 | 0.3° | 0.2° |
H41 | C12 | C13 | H42 | 58.2° | 61.3° |
H41 | C12 | C13 | H43 | 178.3° | 178.6° |
H41 | C12 | C24 | H51 | 179.4° | 178.6° |
H41 | C12 | C24 | H50 | 60.4° | 61.2° |
H42 | C13 | C14 | H44 | 54.4° | 54.8° |
H42 | C13 | C14 | H45 | 65.0° | 65.7° |
H43 | C13 | C14 | H44 | 174.5° | 174.9° |
H43 | C13 | C14 | H45 | 55.1° | 54.5° |
H48 | C23 | C24 | H51 | 179.2° | 174.9° |
H48 | C23 | C24 | H50 | 59.0° | 54.8° |
H49 | C23 | C24 | H51 | 59.3° | 54.4° |
H49 | C23 | C24 | H50 | 61.0° | 65.7° |
H53 | C27 | C28 | H54 | 1.1° | 0.1° |
H56 | C33 | H57 | H55 | 120.0° | 120.0° |
H58 | C34 | C35 | H59 | 0.1° | 0.1° |