JI9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F08 | C07 | sing | 1.35Å | 1.37Å | |
C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.51Å | 1.53Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
C02 | O01 | doub | 1.21Å | 1.18Å | |
C02 | N11 | sing | 1.35Å | 1.45Å | |
N11 | C12 | sing | 1.47Å | 1.45Å | |
C12 | C13 | sing | 1.51Å | 1.53Å | |
C12 | C25 | sing | 1.53Å | 1.53Å | |
C36 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
C36 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C35 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
O24 | C13 | doub | 1.21Å | 1.19Å | |
C13 | N14 | sing | 1.35Å | 1.45Å | |
C22 | C21 | sing | 1.51Å | 1.53Å | |
C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.51Å | 1.53Å | |
N14 | C15 | sing | 1.47Å | 1.45Å | |
C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | O30 | sing | 1.36Å | 1.40Å | |
C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
O30 | P31 | sing | 1.61Å | 1.65Å | |
C15 | C16 | sing | 1.51Å | 1.53Å | |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
O33 | P31 | doub | 1.48Å | 1.51Å | |
C19 | F20 | sing | 1.35Å | 1.36Å | |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
P31 | O32 | sing | 1.61Å | 1.51Å | |
P31 | O34 | sing | 1.61Å | 1.51Å | |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.08Å | 1.08Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C03 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.08Å | 1.08Å | |
C06 | H12 | sing | 1.08Å | 1.08Å | |
C09 | H13 | sing | 1.08Å | 1.08Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
C35 | H20 | sing | 1.08Å | 1.08Å | |
C36 | H21 | sing | 1.08Å | 1.08Å | |
N11 | H22 | sing | 0.97Å | 1.00Å | |
N14 | H23 | sing | 0.97Å | 1.00Å | |
O32 | H24 | sing | 0.97Å | 0.95Å | |
O34 | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F08 | C07 | C06 | 120.0° | 120.0° |
F08 | C07 | C09 | 119.9° | 120.0° |
C07 | C06 | C05 | 120.0° | 120.0° |
C06 | C07 | C09 | 120.1° | 120.0° |
C07 | C06 | H12 | 120.0° | 120.0° |
C06 | C05 | C04 | 119.9° | 120.0° |
C06 | C05 | H11 | 120.1° | 120.0° |
C05 | C06 | H12 | 120.0° | 120.0° |
C07 | C09 | C10 | 120.0° | 119.9° |
C07 | C09 | H13 | 120.0° | 120.0° |
C05 | C04 | C10 | 120.2° | 120.0° |
C05 | C04 | C03 | 119.9° | 120.0° |
C04 | C05 | H11 | 120.1° | 120.0° |
C09 | C10 | C04 | 119.9° | 120.1° |
C09 | C10 | H1 | 120.1° | 120.0° |
C10 | C09 | H13 | 120.0° | 120.0° |
C10 | C04 | C03 | 119.9° | 120.0° |
C04 | C10 | H1 | 120.1° | 120.0° |
C04 | C03 | C02 | 110.6° | 109.5° |
C04 | C03 | H9 | 109.2° | 109.5° |
C04 | C03 | H10 | 109.2° | 109.5° |
C03 | C02 | O01 | 119.9° | 120.0° |
C03 | C02 | N11 | 120.4° | 120.0° |
C02 | C03 | H9 | 109.2° | 109.4° |
C02 | C03 | H10 | 109.2° | 109.5° |
O01 | C02 | N11 | 119.7° | 120.0° |
C02 | N11 | C12 | 119.4° | 120.0° |
C02 | N11 | H22 | 120.3° | 120.0° |
N11 | C12 | C13 | 109.0° | 109.4° |
N11 | C12 | C25 | 109.5° | 109.4° |
N11 | C12 | H14 | 110.0° | 109.5° |
C12 | N11 | H22 | 120.3° | 120.0° |
C13 | C12 | C25 | 110.6° | 109.5° |
C12 | C13 | O24 | 119.7° | 120.0° |
C12 | C13 | N14 | 120.6° | 120.0° |
C13 | C12 | H14 | 108.9° | 109.5° |
C12 | C25 | C26 | 111.3° | 109.5° |
C25 | C12 | H14 | 108.9° | 109.5° |
C12 | C25 | H17 | 109.0° | 109.5° |
C12 | C25 | H18 | 109.0° | 109.4° |
C35 | C36 | C26 | 119.8° | 120.0° |
C36 | C35 | C29 | 120.3° | 120.0° |
C36 | C35 | H20 | 119.9° | 120.0° |
C35 | C36 | H21 | 120.1° | 120.0° |
C36 | C26 | C25 | 119.9° | 120.0° |
C36 | C26 | C27 | 120.0° | 120.1° |
C26 | C36 | H21 | 120.1° | 120.0° |
C35 | C29 | O30 | 120.2° | 120.1° |
C35 | C29 | C28 | 119.8° | 119.9° |
C29 | C35 | H20 | 119.9° | 120.0° |
O24 | C13 | N14 | 119.8° | 120.0° |
C13 | N14 | C15 | 118.9° | 120.0° |
C13 | N14 | H23 | 120.5° | 120.0° |
C22 | C21 | C23 | 120.2° | 120.0° |
C22 | C21 | C19 | 119.6° | 120.0° |
C21 | C22 | H5 | 109.5° | 109.4° |
C21 | C22 | H6 | 109.4° | 109.5° |
C21 | C22 | H7 | 109.5° | 109.5° |
C21 | C23 | C16 | 119.8° | 120.0° |
C23 | C21 | C19 | 120.2° | 120.0° |
C21 | C23 | H16 | 120.1° | 120.0° |
C23 | C16 | C15 | 120.8° | 120.0° |
C23 | C16 | C17 | 119.9° | 120.0° |
C16 | C23 | H16 | 120.1° | 120.0° |
C25 | C26 | C27 | 120.1° | 119.9° |
C26 | C25 | H17 | 109.0° | 109.5° |
C26 | C25 | H18 | 109.0° | 109.5° |
N14 | C15 | C16 | 111.9° | 109.4° |
N14 | C15 | H2 | 108.8° | 109.4° |
N14 | C15 | H3 | 108.9° | 109.5° |
C15 | N14 | H23 | 120.6° | 120.0° |
C26 | C27 | C28 | 120.1° | 120.1° |
C26 | C27 | H19 | 119.9° | 119.9° |
O30 | C29 | C28 | 120.0° | 120.0° |
C29 | O30 | P31 | 120.0° | 114.0° |
C29 | C28 | C27 | 120.0° | 119.9° |
C29 | C28 | H8 | 120.0° | 120.0° |
C21 | C19 | F20 | 120.0° | 120.1° |
C21 | C19 | C18 | 120.0° | 119.9° |
O30 | P31 | O33 | 109.5° | 109.5° |
O30 | P31 | O32 | 110.1° | 109.4° |
O30 | P31 | O34 | 108.8° | 109.5° |
C15 | C16 | C17 | 119.3° | 120.0° |
C16 | C15 | H2 | 108.9° | 109.5° |
C16 | C15 | H3 | 108.9° | 109.5° |
C16 | C17 | C18 | 120.2° | 120.0° |
C16 | C17 | H4 | 119.9° | 120.0° |
C27 | C28 | H8 | 120.0° | 120.1° |
C28 | C27 | H19 | 120.0° | 120.0° |
O33 | P31 | O32 | 109.2° | 109.5° |
O33 | P31 | O34 | 109.3° | 109.5° |
F20 | C19 | C18 | 120.0° | 120.0° |
C19 | C18 | C17 | 119.9° | 120.0° |
C19 | C18 | H15 | 120.1° | 120.0° |
O32 | P31 | O34 | 109.8° | 109.5° |
P31 | O32 | H24 | 109.5° | 113.9° |
P31 | O34 | H25 | 109.5° | 114.0° |
C18 | C17 | H4 | 119.9° | 120.0° |
C17 | C18 | H15 | 120.1° | 120.0° |
H2 | C15 | H3 | 109.5° | 109.5° |
H5 | C22 | H6 | 109.5° | 109.5° |
H5 | C22 | H7 | 109.4° | 109.5° |
H6 | C22 | H7 | 109.5° | 109.4° |
H9 | C03 | H10 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F08 | C07 | C06 | C09 | 180.0° | 179.8° |
F08 | C07 | C06 | C05 | 180.0° | 180.0° |
F08 | C07 | C09 | C10 | 180.0° | 179.7° |
F08 | C07 | C06 | H12 | 0.0° | 0.2° |
F08 | C07 | C09 | H13 | 0.0° | 0.3° |
C07 | C06 | C05 | H12 | 180.0° | 179.8° |
C07 | C06 | C05 | C04 | 0.2° | 0.1° |
C06 | C07 | C09 | C10 | 0.0° | 0.5° |
C07 | C06 | C05 | H11 | 179.9° | 180.0° |
C06 | C07 | C09 | H13 | 180.0° | 180.0° |
C05 | C06 | C07 | C09 | 0.0° | 0.2° |
C06 | C05 | C04 | H11 | 180.0° | 179.9° |
C06 | C05 | C04 | C10 | 0.3° | 0.1° |
C06 | C05 | C04 | C03 | 179.8° | 180.0° |
C07 | C09 | C10 | H13 | 180.0° | 179.4° |
C07 | C09 | C10 | C04 | 0.1° | 0.5° |
C07 | C09 | C10 | H1 | 179.8° | 179.7° |
C09 | C07 | C06 | H12 | 180.0° | 180.0° |
C05 | C04 | C10 | C09 | 0.3° | 0.2° |
C05 | C04 | C10 | C03 | 179.4° | 180.0° |
C05 | C04 | C03 | C02 | 91.2° | 90.0° |
C05 | C04 | C10 | H1 | 179.6° | 180.0° |
C05 | C04 | C03 | H9 | 148.7° | 150.0° |
C05 | C04 | C03 | H10 | 29.0° | 30.0° |
C04 | C05 | C06 | H12 | 179.8° | 179.7° |
C09 | C10 | C04 | H1 | 180.0° | 179.8° |
C09 | C10 | C04 | C03 | 179.7° | 179.7° |
C10 | C04 | C03 | C02 | 88.2° | 90.0° |
C10 | C04 | C03 | H9 | 31.9° | 30.0° |
C10 | C04 | C03 | H10 | 151.6° | 150.0° |
C10 | C04 | C05 | H11 | 179.7° | 180.0° |
C04 | C10 | C09 | H13 | 179.8° | 180.0° |
C04 | C03 | C02 | H9 | 120.2° | 120.0° |
C04 | C03 | C02 | H10 | 120.1° | 120.0° |
C04 | C03 | C02 | O01 | 46.5° | 0.0° |
C04 | C03 | C02 | N11 | 132.9° | 180.0° |
C03 | C04 | C10 | H1 | 0.2° | 0.0° |
C04 | C03 | H9 | H10 | 119.5° | 120.0° |
C03 | C04 | C05 | H11 | 0.3° | 0.0° |
C03 | C02 | O01 | N11 | 179.4° | 180.0° |
C03 | C02 | N11 | C12 | 179.9° | 180.0° |
C02 | C03 | H9 | H10 | 119.5° | 120.0° |
C03 | C02 | N11 | H22 | 0.1° | 0.0° |
O01 | C02 | N11 | C12 | 0.5° | 0.0° |
O01 | C02 | C03 | H9 | 166.7° | 120.0° |
O01 | C02 | C03 | H10 | 73.6° | 120.0° |
O01 | C02 | N11 | H22 | 179.5° | 180.0° |
C02 | N11 | C12 | H22 | 180.0° | 180.0° |
C02 | N11 | C12 | C13 | 107.2° | 60.0° |
C02 | N11 | C12 | C25 | 131.7° | 60.0° |
N11 | C02 | C03 | H9 | 12.8° | 60.0° |
N11 | C02 | C03 | H10 | 106.9° | 60.0° |
C02 | N11 | C12 | H14 | 12.1° | 180.0° |
N11 | C12 | C13 | C25 | 120.4° | 120.0° |
N11 | C12 | C13 | H14 | 120.0° | 120.0° |
N11 | C12 | C25 | H14 | 120.3° | 120.0° |
N11 | C12 | C13 | O24 | 40.0° | 20.0° |
N11 | C12 | C13 | N14 | 139.7° | 160.0° |
N11 | C12 | C25 | C26 | 91.2° | 65.0° |
N11 | C12 | C25 | H17 | 29.1° | 175.0° |
N11 | C12 | C25 | H18 | 148.5° | 55.0° |
C13 | C12 | C25 | H14 | 119.6° | 120.1° |
C12 | C13 | O24 | N14 | 179.7° | 180.0° |
C13 | C12 | C25 | C26 | 148.7° | 175.0° |
C12 | C13 | N14 | C15 | 179.8° | 180.0° |
C13 | C12 | C25 | H17 | 91.0° | 55.0° |
C13 | C12 | C25 | H18 | 28.4° | 65.0° |
C13 | C12 | N11 | H22 | 72.8° | 120.0° |
C12 | C13 | N14 | H23 | 0.2° | 0.0° |
C12 | C25 | C26 | C36 | 81.5° | 90.2° |
C25 | C12 | C13 | O24 | 80.4° | 100.0° |
C25 | C12 | C13 | N14 | 99.9° | 80.0° |
C12 | C25 | C26 | H17 | 120.3° | 120.0° |
C12 | C25 | C26 | H18 | 120.3° | 120.0° |
C12 | C25 | C26 | C27 | 98.1° | 90.0° |
C12 | C25 | H17 | H18 | 119.2° | 120.0° |
C25 | C12 | N11 | H22 | 48.3° | 120.0° |
C35 | C36 | C26 | H21 | 180.0° | 179.9° |
C36 | C35 | C29 | H20 | 180.0° | 179.7° |
C35 | C36 | C26 | C25 | 179.9° | 179.7° |
C35 | C36 | C26 | C27 | 0.3° | 0.1° |
C36 | C35 | C29 | O30 | 179.7° | 179.7° |
C36 | C35 | C29 | C28 | 0.0° | 0.7° |
C26 | C36 | C35 | C29 | 0.2° | 0.5° |
C36 | C26 | C25 | C27 | 179.6° | 179.8° |
C36 | C26 | C27 | C28 | 0.2° | 0.2° |
C36 | C26 | C25 | H17 | 38.8° | 29.8° |
C36 | C26 | C25 | H18 | 158.3° | 149.8° |
C36 | C26 | C27 | H19 | 179.8° | 179.8° |
C26 | C36 | C35 | H20 | 179.8° | 179.7° |
C35 | C29 | O30 | C28 | 179.7° | 179.6° |
C35 | C29 | O30 | P31 | 112.4° | 89.5° |
C35 | C29 | C28 | C27 | 0.1° | 0.4° |
C35 | C29 | C28 | H8 | 179.8° | 179.5° |
C29 | C35 | C36 | H21 | 179.8° | 179.6° |
O24 | C13 | N14 | C15 | 0.1° | 0.0° |
O24 | C13 | C12 | H14 | 159.9° | 140.0° |
O24 | C13 | N14 | H23 | 179.9° | 180.0° |
C13 | N14 | C15 | H23 | 180.0° | 180.0° |
C13 | N14 | C15 | C16 | 163.3° | 180.0° |
C13 | N14 | C15 | H2 | 76.4° | 60.0° |
C13 | N14 | C15 | H3 | 42.9° | 60.0° |
N14 | C13 | C12 | H14 | 19.7° | 40.0° |
C22 | C21 | C23 | C19 | 180.0° | 179.9° |
C22 | C21 | C23 | C16 | 180.0° | 179.3° |
C22 | C21 | C19 | F20 | 0.0° | 0.1° |
C22 | C21 | C19 | C18 | 180.0° | 179.5° |
C21 | C22 | H5 | H6 | 120.0° | 120.0° |
C21 | C22 | H5 | H7 | 120.0° | 120.0° |
C21 | C22 | H6 | H7 | 120.0° | 120.0° |
C22 | C21 | C23 | H16 | 0.0° | 0.1° |
C21 | C23 | C16 | H16 | 180.0° | 179.2° |
C21 | C23 | C16 | C15 | 180.0° | 179.5° |
C21 | C23 | C16 | C17 | 0.0° | 0.5° |
C23 | C21 | C19 | F20 | 180.0° | 180.0° |
C23 | C21 | C19 | C18 | 0.1° | 0.6° |
C23 | C21 | C22 | H5 | 90.0° | 90.1° |
C23 | C21 | C22 | H6 | 150.0° | 29.9° |
C23 | C21 | C22 | H7 | 30.0° | 149.9° |
C23 | C16 | C15 | N14 | 31.7° | 90.0° |
C16 | C23 | C21 | C19 | 0.0° | 0.8° |
C23 | C16 | C15 | C17 | 180.0° | 180.0° |
C23 | C16 | C17 | C18 | 0.0° | 0.0° |
C23 | C16 | C15 | H2 | 152.0° | 29.9° |
C23 | C16 | C15 | H3 | 88.7° | 150.0° |
C23 | C16 | C17 | H4 | 180.0° | 179.7° |
C25 | C26 | C27 | C28 | 179.8° | 180.0° |
C26 | C25 | C12 | H14 | 29.1° | 55.0° |
C26 | C25 | H17 | H18 | 119.2° | 120.1° |
C25 | C26 | C27 | H19 | 0.2° | 0.0° |
C25 | C26 | C36 | H21 | 0.1° | 0.2° |
N14 | C15 | C16 | H2 | 120.3° | 119.9° |
N14 | C15 | C16 | H3 | 120.4° | 120.0° |
N14 | C15 | C16 | C17 | 148.3° | 90.0° |
N14 | C15 | H2 | H3 | 118.9° | 120.0° |
C26 | C27 | C28 | C29 | 0.0° | 0.1° |
C26 | C27 | C28 | H19 | 180.0° | 179.9° |
C26 | C27 | C28 | H8 | 180.0° | 180.0° |
C27 | C26 | C25 | H17 | 141.6° | 150.0° |
C27 | C26 | C25 | H18 | 22.1° | 30.0° |
C27 | C26 | C36 | H21 | 179.7° | 180.0° |
O30 | C29 | C28 | C27 | 179.8° | 180.0° |
C29 | O30 | P31 | O33 | 154.0° | 55.0° |
C29 | O30 | P31 | O32 | 33.9° | 175.0° |
C29 | O30 | P31 | O34 | 86.5° | 65.0° |
O30 | C29 | C28 | H8 | 0.2° | 0.0° |
O30 | C29 | C35 | H20 | 0.3° | 0.0° |
C28 | C29 | O30 | P31 | 67.9° | 90.0° |
C29 | C28 | C27 | H8 | 180.0° | 180.0° |
C29 | C28 | C27 | H19 | 180.0° | 180.0° |
C28 | C29 | C35 | H20 | 180.0° | 179.5° |
C21 | C19 | F20 | C18 | 179.9° | 179.5° |
C21 | C19 | C18 | C17 | 0.1° | 0.1° |
C19 | C21 | C22 | H5 | 90.0° | 90.0° |
C19 | C21 | C22 | H6 | 30.0° | 150.0° |
C19 | C21 | C22 | H7 | 150.0° | 30.0° |
C21 | C19 | C18 | H15 | 179.9° | 180.0° |
C19 | C21 | C23 | H16 | 180.0° | 180.0° |
O30 | P31 | O33 | O32 | 120.7° | 120.0° |
O30 | P31 | O33 | O34 | 119.2° | 120.0° |
O30 | P31 | O32 | O34 | 119.8° | 120.0° |
O30 | P31 | O32 | H24 | 120.3° | 180.0° |
O30 | P31 | O34 | H25 | 119.6° | 60.0° |
C15 | C16 | C17 | C18 | 180.0° | 180.0° |
C16 | C15 | H2 | H3 | 118.9° | 120.1° |
C15 | C16 | C17 | H4 | 0.0° | 0.3° |
C15 | C16 | C23 | H16 | 0.0° | 0.3° |
C16 | C15 | N14 | H23 | 16.7° | 0.0° |
C16 | C17 | C18 | C19 | 0.1° | 0.2° |
C16 | C17 | C18 | H4 | 180.0° | 179.8° |
C17 | C16 | C15 | H2 | 28.0° | 150.0° |
C17 | C16 | C15 | H3 | 91.3° | 30.0° |
C16 | C17 | C18 | H15 | 179.9° | 179.7° |
C17 | C16 | C23 | H16 | 180.0° | 179.7° |
O33 | P31 | O32 | O34 | 119.9° | 120.0° |
O33 | P31 | O32 | H24 | 0.0° | 60.0° |
O33 | P31 | O34 | H25 | 0.0° | 180.0° |
F20 | C19 | C18 | C17 | 180.0° | 179.5° |
F20 | C19 | C18 | H15 | 0.1° | 0.5° |
C19 | C18 | C17 | H15 | 180.0° | 179.9° |
C19 | C18 | C17 | H4 | 179.9° | 180.0° |
O32 | P31 | O34 | H25 | 119.8° | 60.0° |
O34 | P31 | O32 | H24 | 119.9° | 60.0° |
H1 | C10 | C09 | H13 | 0.2° | 0.2° |
H2 | C15 | N14 | H23 | 103.6° | 120.0° |
H3 | C15 | N14 | H23 | 137.1° | 120.0° |
H4 | C17 | C18 | H15 | 0.1° | 0.0° |
H5 | C22 | H6 | H7 | 120.0° | 120.0° |
H8 | C28 | C27 | H19 | 0.0° | 0.0° |
H11 | C05 | C06 | H12 | 0.2° | 0.2° |
H14 | C12 | C25 | H17 | 149.4° | 65.0° |
H14 | C12 | C25 | H18 | 91.2° | 175.0° |
H14 | C12 | N11 | H22 | 167.9° | 0.0° |
H20 | C35 | C36 | H21 | 0.2° | 0.2° |