A9I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | N08 | doub | 1.32Å | 1.32Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
N08 | C07 | sing | 1.32Å | 1.32Å | Aromatic |
C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
N06 | C07 | sing | 1.39Å | 1.47Å | |
N06 | C04 | sing | 1.35Å | 1.47Å | |
C07 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.51Å | 1.54Å | |
C03 | C02 | sing | 1.53Å | 1.53Å | |
C03 | C01 | sing | 1.53Å | 1.53Å | |
C04 | O05 | doub | 1.21Å | 1.19Å | |
C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | O13 | sing | 1.36Å | 1.42Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
O13 | C14 | sing | 1.36Å | 1.42Å | |
F37 | C15 | sing | 1.35Å | 1.37Å | |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | F20 | sing | 1.35Å | 1.36Å | |
C17 | N21 | sing | 1.40Å | 1.47Å | |
N21 | C22 | sing | 1.35Å | 1.47Å | |
C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
C35 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
C26 | C24 | sing | 1.53Å | 1.53Å | |
C26 | C25 | sing | 1.53Å | 1.53Å | |
C22 | O23 | doub | 1.21Å | 1.19Å | |
C22 | C24 | sing | 1.51Å | 1.55Å | |
O28 | C27 | doub | 1.21Å | 1.19Å | |
C24 | C27 | sing | 1.51Å | 1.55Å | |
C24 | C25 | sing | 1.53Å | 1.53Å | |
C27 | N29 | sing | 1.35Å | 1.47Å | |
N29 | C30 | sing | 1.40Å | 1.47Å | |
C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
C33 | F36 | sing | 1.35Å | 1.37Å | |
C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C25 | H11 | sing | 1.09Å | 1.10Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C26 | H14 | sing | 1.09Å | 1.10Å | |
C31 | H15 | sing | 1.08Å | 1.08Å | |
C32 | H16 | sing | 1.08Å | 1.08Å | |
C34 | H17 | sing | 1.08Å | 1.08Å | |
C35 | H18 | sing | 1.08Å | 1.08Å | |
N06 | H19 | sing | 0.97Å | 1.00Å | |
N21 | H20 | sing | 0.97Å | 1.00Å | |
N29 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N08 | C09 | C10 | 120.0° | 120.9° |
C09 | N08 | C07 | 122.1° | 121.8° |
N08 | C09 | H6 | 120.0° | 119.6° |
C09 | C10 | C11 | 120.1° | 119.2° |
C10 | C09 | H6 | 120.0° | 119.5° |
C09 | C10 | H7 | 119.9° | 120.4° |
N08 | C07 | N06 | 117.8° | 119.7° |
N08 | C07 | C12 | 120.9° | 120.6° |
C10 | C11 | C12 | 117.6° | 118.4° |
C10 | C11 | O13 | 124.0° | 120.8° |
C11 | C10 | H7 | 119.9° | 120.4° |
C07 | N06 | C04 | 125.6° | 120.0° |
N06 | C07 | C12 | 121.3° | 119.7° |
C07 | N06 | H19 | 117.2° | 120.0° |
N06 | C04 | C03 | 118.6° | 120.0° |
N06 | C04 | O05 | 122.8° | 120.0° |
C04 | N06 | H19 | 117.2° | 120.0° |
C07 | C12 | C11 | 119.3° | 119.0° |
C07 | C12 | H8 | 120.3° | 120.5° |
C04 | C03 | C02 | 115.1° | 117.5° |
C04 | C03 | C01 | 115.4° | 117.5° |
C03 | C04 | O05 | 118.5° | 120.0° |
C04 | C03 | H5 | 117.7° | 115.6° |
C02 | C03 | C01 | 60.0° | 60.0° |
C03 | C02 | C01 | 60.0° | 60.0° |
C03 | C02 | H3 | 120.0° | 117.5° |
C03 | C02 | H4 | 120.0° | 117.5° |
C02 | C03 | H5 | 117.9° | 117.5° |
C03 | C01 | C02 | 60.0° | 60.0° |
C03 | C01 | H1 | 120.0° | 117.5° |
C03 | C01 | H2 | 120.0° | 117.5° |
C01 | C03 | H5 | 117.9° | 117.5° |
C12 | C11 | O13 | 118.4° | 120.8° |
C11 | C12 | H8 | 120.3° | 120.5° |
C11 | O13 | C14 | 113.8° | 118.0° |
C02 | C01 | H1 | 120.0° | 117.5° |
C02 | C01 | H2 | 120.0° | 117.5° |
C01 | C02 | H3 | 120.0° | 117.5° |
C01 | C02 | H4 | 120.0° | 117.5° |
O13 | C14 | C15 | 119.4° | 119.9° |
O13 | C14 | C19 | 120.9° | 120.0° |
F37 | C15 | C14 | 119.7° | 120.0° |
F37 | C15 | C16 | 120.0° | 120.0° |
C15 | C14 | C19 | 119.7° | 120.0° |
C14 | C15 | C16 | 120.3° | 120.0° |
C14 | C19 | C18 | 119.8° | 120.1° |
C14 | C19 | H10 | 120.1° | 120.0° |
C15 | C16 | C17 | 119.6° | 120.0° |
C15 | C16 | H9 | 120.2° | 120.0° |
C19 | C18 | C17 | 120.7° | 119.9° |
C19 | C18 | F20 | 119.6° | 120.0° |
C18 | C19 | H10 | 120.1° | 120.0° |
C16 | C17 | C18 | 119.8° | 120.0° |
C16 | C17 | N21 | 123.5° | 120.0° |
C17 | C16 | H9 | 120.2° | 120.0° |
C17 | C18 | F20 | 119.6° | 120.0° |
C18 | C17 | N21 | 116.7° | 120.0° |
C17 | N21 | C22 | 125.7° | 120.0° |
C17 | N21 | H20 | 117.1° | 120.1° |
N21 | C22 | O23 | 122.5° | 120.0° |
N21 | C22 | C24 | 116.6° | 120.0° |
C22 | N21 | H20 | 117.1° | 119.9° |
C34 | C35 | C30 | 119.9° | 120.0° |
C35 | C34 | C33 | 120.1° | 120.1° |
C35 | C34 | H17 | 120.0° | 119.9° |
C34 | C35 | H18 | 120.0° | 120.1° |
C35 | C30 | N29 | 122.3° | 120.0° |
C35 | C30 | C31 | 119.7° | 119.9° |
C30 | C35 | H18 | 120.1° | 120.0° |
C34 | C33 | F36 | 120.3° | 120.0° |
C34 | C33 | C32 | 120.1° | 120.1° |
C33 | C34 | H17 | 119.9° | 120.0° |
C24 | C26 | C25 | 60.0° | 60.0° |
C26 | C24 | C22 | 117.1° | 117.5° |
C26 | C24 | C27 | 117.4° | 117.5° |
C26 | C24 | C25 | 60.0° | 60.0° |
C24 | C26 | H13 | 120.0° | 117.5° |
C24 | C26 | H14 | 120.0° | 117.5° |
C26 | C25 | C24 | 60.0° | 60.0° |
C26 | C25 | H11 | 120.0° | 117.5° |
C26 | C25 | H12 | 120.0° | 117.5° |
C25 | C26 | H13 | 120.0° | 117.5° |
C25 | C26 | H14 | 120.0° | 117.5° |
O23 | C22 | C24 | 120.9° | 120.0° |
C22 | C24 | C27 | 119.1° | 115.5° |
C22 | C24 | C25 | 114.9° | 117.5° |
O28 | C27 | C24 | 119.2° | 120.0° |
O28 | C27 | N29 | 121.1° | 120.0° |
C27 | C24 | C25 | 114.5° | 117.5° |
C24 | C27 | N29 | 119.7° | 120.0° |
C24 | C25 | H11 | 120.0° | 117.5° |
C24 | C25 | H12 | 120.0° | 117.5° |
C27 | N29 | C30 | 122.9° | 120.0° |
C27 | N29 | H21 | 118.6° | 119.9° |
N29 | C30 | C31 | 118.0° | 120.1° |
C30 | N29 | H21 | 118.5° | 120.0° |
C30 | C31 | C32 | 120.5° | 119.9° |
C30 | C31 | H15 | 119.8° | 120.0° |
F36 | C33 | C32 | 119.7° | 119.9° |
C33 | C32 | C31 | 119.7° | 120.1° |
C33 | C32 | H16 | 120.1° | 120.0° |
C32 | C31 | H15 | 119.7° | 120.0° |
C31 | C32 | H16 | 120.1° | 119.9° |
H1 | C01 | H2 | 109.4° | 115.5° |
H3 | C02 | H4 | 109.5° | 115.5° |
H11 | C25 | H12 | 109.5° | 115.6° |
H13 | C26 | H14 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N08 | C09 | C10 | H6 | 180.0° | 179.9° |
N08 | C09 | C10 | C11 | 0.9° | 0.3° |
C09 | N08 | C07 | N06 | 179.9° | 179.7° |
C09 | N08 | C07 | C12 | 0.1° | 0.1° |
N08 | C09 | C10 | H7 | 179.1° | 179.9° |
C10 | C09 | N08 | C07 | 0.4° | 0.1° |
C09 | C10 | C11 | H7 | 180.0° | 179.8° |
C09 | C10 | C11 | C12 | 0.9° | 0.5° |
C09 | C10 | C11 | O13 | 179.8° | 180.0° |
N08 | C07 | N06 | C12 | 180.0° | 179.7° |
N08 | C07 | N06 | C04 | 176.7° | 4.9° |
N08 | C07 | C12 | C11 | 0.1° | 0.3° |
C07 | N08 | C09 | H6 | 179.6° | 180.0° |
N08 | C07 | C12 | H8 | 179.9° | 179.6° |
N08 | C07 | N06 | H19 | 3.4° | 175.1° |
C10 | C11 | C12 | C07 | 0.5° | 0.5° |
C10 | C11 | C12 | O13 | 179.3° | 179.5° |
C10 | C11 | O13 | C14 | 32.0° | 100.8° |
C11 | C10 | C09 | H6 | 179.1° | 179.7° |
C10 | C11 | C12 | H8 | 179.5° | 179.4° |
C07 | N06 | C04 | H19 | 180.0° | 180.0° |
C07 | N06 | C04 | C03 | 180.0° | 174.7° |
C07 | N06 | C04 | O05 | 0.1° | 5.3° |
N06 | C07 | C12 | C11 | 179.8° | 180.0° |
N06 | C07 | C12 | H8 | 0.1° | 0.0° |
C04 | N06 | C07 | C12 | 3.4° | 175.4° |
N06 | C04 | C03 | O05 | 179.9° | 180.0° |
N06 | C04 | C03 | C02 | 146.0° | 180.0° |
N06 | C04 | C03 | C01 | 146.9° | 111.4° |
N06 | C04 | C03 | H5 | 0.2° | 34.3° |
C07 | C12 | C11 | H8 | 180.0° | 179.9° |
C07 | C12 | C11 | O13 | 179.8° | 180.0° |
C12 | C07 | N06 | H19 | 176.6° | 4.6° |
C04 | C03 | C02 | C01 | 106.1° | 107.5° |
C04 | C03 | C02 | H5 | 146.1° | 145.0° |
C04 | C03 | C01 | H5 | 146.7° | 145.1° |
C04 | C03 | C01 | H1 | 145.0° | 0.0° |
C04 | C03 | C01 | H2 | 4.0° | 145.0° |
C04 | C03 | C02 | H3 | 3.4° | 145.1° |
C04 | C03 | C02 | H4 | 144.4° | 0.0° |
C03 | C04 | N06 | H19 | 0.0° | 5.4° |
C02 | C03 | C01 | H5 | 107.8° | 107.4° |
C02 | C03 | C04 | O05 | 34.2° | 0.0° |
C03 | C02 | C01 | H3 | 109.5° | 107.5° |
C03 | C02 | C01 | H4 | 109.5° | 107.5° |
C02 | C03 | C01 | H1 | 109.5° | 107.5° |
C02 | C03 | C01 | H2 | 109.5° | 107.5° |
C03 | C02 | H3 | H4 | 144.8° | 145.7° |
C01 | C03 | C04 | O05 | 33.0° | 68.6° |
C03 | C01 | H1 | H2 | 144.7° | 145.6° |
O05 | C04 | C03 | H5 | 179.7° | 145.7° |
O05 | C04 | N06 | H19 | 179.9° | 174.7° |
C12 | C11 | O13 | C14 | 148.7° | 79.7° |
C12 | C11 | C10 | H7 | 179.1° | 179.7° |
C11 | O13 | C14 | C15 | 133.5° | 177.4° |
C11 | O13 | C14 | C19 | 47.5° | 2.8° |
O13 | C11 | C10 | H7 | 0.2° | 0.2° |
O13 | C11 | C12 | H8 | 0.2° | 0.1° |
C02 | C01 | H1 | H2 | 144.7° | 145.7° |
C01 | C02 | H3 | H4 | 144.7° | 145.6° |
O13 | C14 | C15 | F37 | 0.2° | 0.3° |
O13 | C14 | C15 | C19 | 179.0° | 179.7° |
O13 | C14 | C15 | C16 | 179.9° | 179.7° |
O13 | C14 | C19 | C18 | 179.5° | 179.7° |
O13 | C14 | C19 | H10 | 0.5° | 0.3° |
F37 | C15 | C14 | C16 | 179.9° | 180.0° |
F37 | C15 | C14 | C19 | 179.2° | 180.0° |
F37 | C15 | C16 | C17 | 179.9° | 180.0° |
F37 | C15 | C16 | H9 | 0.1° | 0.0° |
C15 | C14 | C19 | C18 | 1.5° | 0.1° |
C14 | C15 | C16 | C17 | 0.2° | 0.0° |
C14 | C15 | C16 | H9 | 179.8° | 180.0° |
C15 | C14 | C19 | H10 | 178.5° | 180.0° |
C19 | C14 | C15 | C16 | 0.9° | 0.0° |
C14 | C19 | C18 | H10 | 180.0° | 179.9° |
C14 | C19 | C18 | C17 | 1.4° | 0.1° |
C14 | C19 | C18 | F20 | 179.2° | 179.9° |
C15 | C16 | C17 | H9 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C15 | C16 | C17 | N21 | 179.8° | 179.9° |
C19 | C18 | C17 | C16 | 0.7° | 0.0° |
C19 | C18 | C17 | F20 | 179.4° | 179.9° |
C19 | C18 | C17 | N21 | 179.6° | 179.9° |
C16 | C17 | C18 | N21 | 179.7° | 179.9° |
C16 | C17 | C18 | F20 | 179.9° | 179.9° |
C16 | C17 | N21 | C22 | 25.7° | 29.0° |
C16 | C17 | N21 | H20 | 154.3° | 151.1° |
C18 | C17 | N21 | C22 | 154.6° | 151.1° |
C18 | C17 | C16 | H9 | 179.9° | 180.0° |
C17 | C18 | C19 | H10 | 178.6° | 180.0° |
C18 | C17 | N21 | H20 | 25.4° | 28.9° |
F20 | C18 | C17 | N21 | 0.2° | 0.0° |
F20 | C18 | C19 | H10 | 0.8° | 0.1° |
C17 | N21 | C22 | H20 | 180.0° | 179.9° |
C17 | N21 | C22 | O23 | 0.2° | 5.7° |
C17 | N21 | C22 | C24 | 179.4° | 174.2° |
N21 | C17 | C16 | H9 | 0.2° | 0.1° |
N21 | C22 | C24 | C26 | 134.7° | 80.9° |
N21 | C22 | O23 | C24 | 179.6° | 179.9° |
N21 | C22 | C24 | C27 | 16.4° | 64.8° |
N21 | C22 | C24 | C25 | 157.7° | 149.6° |
C34 | C35 | C30 | H18 | 180.0° | 180.0° |
C35 | C34 | C33 | H17 | 180.0° | 180.0° |
C34 | C35 | C30 | N29 | 179.7° | 179.8° |
C34 | C35 | C30 | C31 | 0.1° | 0.1° |
C35 | C34 | C33 | F36 | 179.9° | 180.0° |
C35 | C34 | C33 | C32 | 0.0° | 0.1° |
C30 | C35 | C34 | C33 | 0.0° | 0.1° |
C35 | C30 | N29 | C27 | 40.6° | 42.0° |
C35 | C30 | N29 | C31 | 179.8° | 179.7° |
C35 | C30 | C31 | C32 | 0.0° | 0.1° |
C35 | C30 | C31 | H15 | 179.9° | 180.0° |
C30 | C35 | C34 | H17 | 180.0° | 180.0° |
C35 | C30 | N29 | H21 | 139.4° | 138.1° |
C34 | C33 | F36 | C32 | 179.9° | 179.9° |
C34 | C33 | C32 | C31 | 0.1° | 0.1° |
C34 | C33 | C32 | H16 | 179.9° | 180.0° |
C33 | C34 | C35 | H18 | 180.0° | 180.0° |
C24 | C26 | C25 | H13 | 109.4° | 107.5° |
C24 | C26 | C25 | H14 | 109.4° | 107.5° |
C26 | C24 | C22 | O23 | 45.6° | 99.0° |
C26 | C24 | C22 | C27 | 151.1° | 145.7° |
C26 | C24 | C22 | C25 | 67.6° | 68.7° |
C26 | C24 | C27 | O28 | 160.7° | 92.8° |
C26 | C24 | C27 | C25 | 67.5° | 68.7° |
C26 | C24 | C27 | N29 | 19.4° | 87.2° |
C24 | C26 | C25 | H11 | 109.5° | 107.5° |
C24 | C26 | C25 | H12 | 109.5° | 107.4° |
C24 | C26 | H13 | H14 | 144.7° | 145.7° |
C26 | C25 | H11 | H12 | 144.7° | 145.8° |
C25 | C26 | H13 | H14 | 144.8° | 145.7° |
O23 | C22 | C24 | C27 | 163.3° | 115.3° |
O23 | C22 | C24 | C25 | 22.0° | 30.4° |
O23 | C22 | N21 | H20 | 179.8° | 174.2° |
C22 | C24 | C27 | O28 | 9.7° | 121.5° |
C22 | C24 | C27 | C25 | 141.5° | 145.6° |
C22 | C24 | C27 | N29 | 170.4° | 58.5° |
C22 | C24 | C25 | H11 | 142.4° | 0.0° |
C22 | C24 | C25 | H12 | 1.3° | 145.0° |
C22 | C24 | C26 | H13 | 146.0° | 145.1° |
C22 | C24 | C26 | H14 | 4.9° | 0.0° |
C24 | C22 | N21 | H20 | 0.6° | 5.9° |
O28 | C27 | C24 | N29 | 179.9° | 180.0° |
O28 | C27 | C24 | C25 | 131.8° | 24.1° |
O28 | C27 | N29 | C30 | 0.9° | 4.7° |
O28 | C27 | N29 | H21 | 179.2° | 175.2° |
C24 | C27 | N29 | C30 | 179.0° | 175.3° |
C27 | C24 | C25 | H11 | 0.8° | 145.0° |
C27 | C24 | C25 | H12 | 141.8° | 0.0° |
C27 | C24 | C26 | H13 | 5.6° | 0.0° |
C27 | C24 | C26 | H14 | 146.7° | 145.0° |
C24 | C27 | N29 | H21 | 1.0° | 4.8° |
C25 | C24 | C27 | N29 | 48.1° | 155.9° |
C24 | C25 | H11 | H12 | 144.8° | 145.6° |
C27 | N29 | C30 | H21 | 180.0° | 179.9° |
C27 | N29 | C30 | C31 | 139.1° | 137.7° |
N29 | C30 | C31 | C32 | 179.7° | 179.8° |
N29 | C30 | C31 | H15 | 0.3° | 0.3° |
N29 | C30 | C35 | H18 | 0.3° | 0.3° |
C30 | C31 | C32 | C33 | 0.0° | 0.1° |
C30 | C31 | C32 | H15 | 180.0° | 179.9° |
C30 | C31 | C32 | H16 | 180.0° | 180.0° |
C31 | C30 | C35 | H18 | 179.9° | 180.0° |
C31 | C30 | N29 | H21 | 40.8° | 42.2° |
F36 | C33 | C32 | C31 | 180.0° | 180.0° |
F36 | C33 | C32 | H16 | 0.0° | 0.1° |
F36 | C33 | C34 | H17 | 0.0° | 0.0° |
C33 | C32 | C31 | H16 | 180.0° | 179.9° |
C33 | C32 | C31 | H15 | 180.0° | 180.0° |
C32 | C33 | C34 | H17 | 180.0° | 180.0° |
H1 | C01 | C02 | H3 | 141.0° | 145.0° |
H1 | C01 | C02 | H4 | 0.0° | 0.0° |
H1 | C01 | C03 | H5 | 1.7° | 145.0° |
H2 | C01 | C02 | H3 | 0.0° | 0.0° |
H2 | C01 | C02 | H4 | 141.1° | 145.0° |
H2 | C01 | C03 | H5 | 142.7° | 0.1° |
H3 | C02 | C03 | H5 | 142.7° | 0.1° |
H4 | C02 | C03 | H5 | 1.6° | 145.0° |
H6 | C09 | C10 | H7 | 0.9° | 0.0° |
H11 | C25 | C26 | H13 | 0.1° | 145.1° |
H11 | C25 | C26 | H14 | 141.1° | 0.0° |
H12 | C25 | C26 | H13 | 141.1° | 0.0° |
H12 | C25 | C26 | H14 | 0.0° | 145.1° |
H15 | C31 | C32 | H16 | 0.0° | 0.1° |
H17 | C34 | C35 | H18 | 0.0° | 0.0° |