FJQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | N11 | sing | 1.47Å | 1.46Å | |
C10 | C09 | sing | 1.53Å | 1.53Å | |
C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | N11 | sing | 1.37Å | 1.32Å | Aromatic |
C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
N11 | C15 | sing | 1.35Å | 1.33Å | Aromatic |
C13 | N14 | sing | 1.34Å | 1.32Å | Aromatic |
CL7 | C06 | sing | 1.74Å | 1.78Å | |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
O16 | C09 | sing | 1.43Å | 1.41Å | |
O16 | C17 | sing | 1.43Å | 1.41Å | |
C15 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
C03 | C09 | sing | 1.51Å | 1.53Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.51Å | 1.53Å | |
C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | CL8 | sing | 1.74Å | 1.78Å | |
C18 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
C18 | C19 | doub | 1.33Å | 1.40Å | Aromatic |
C22 | C21 | doub | 1.33Å | 1.41Å | Aromatic |
C19 | CL2 | sing | 1.74Å | 1.78Å | |
C19 | S20 | sing | 1.76Å | 1.68Å | Aromatic |
C21 | S20 | sing | 1.76Å | 1.69Å | Aromatic |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C09 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.08Å | 1.08Å | |
C22 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 119.6° | 120.0° |
C01 | C02 | C03 | 120.4° | 120.1° |
C02 | C01 | H1 | 120.2° | 120.0° |
C01 | C02 | H2 | 119.8° | 119.9° |
C01 | C06 | CL7 | 120.3° | 120.0° |
C01 | C06 | C05 | 120.3° | 120.0° |
C06 | C01 | H1 | 120.2° | 120.0° |
N11 | C10 | C09 | 111.3° | 109.5° |
C10 | N11 | C12 | 125.8° | 126.4° |
C10 | N11 | C15 | 126.5° | 126.4° |
N11 | C10 | H5 | 109.0° | 109.5° |
N11 | C10 | H6 | 109.0° | 109.5° |
C10 | C09 | O16 | 109.1° | 109.5° |
C10 | C09 | C03 | 109.5° | 109.4° |
C10 | C09 | H4 | 108.7° | 109.5° |
C09 | C10 | H5 | 109.0° | 109.4° |
C09 | C10 | H6 | 109.0° | 109.5° |
C02 | C03 | C09 | 120.5° | 120.0° |
C02 | C03 | C04 | 119.5° | 120.0° |
C03 | C02 | H2 | 119.8° | 120.0° |
N11 | C12 | C13 | 107.3° | 106.8° |
C12 | N11 | C15 | 107.7° | 107.2° |
N11 | C12 | H7 | 126.3° | 126.6° |
C12 | C13 | N14 | 106.8° | 108.0° |
C13 | C12 | H7 | 126.3° | 126.6° |
C12 | C13 | H8 | 126.6° | 126.0° |
N11 | C15 | N14 | 109.8° | 108.6° |
N11 | C15 | H9 | 125.1° | 125.7° |
C13 | N14 | C15 | 108.4° | 109.3° |
N14 | C13 | H8 | 126.6° | 126.0° |
CL7 | C06 | C05 | 119.4° | 120.0° |
C06 | C05 | C04 | 120.0° | 120.0° |
C06 | C05 | H3 | 120.0° | 120.0° |
C09 | O16 | C17 | 117.3° | 114.0° |
O16 | C09 | C03 | 110.5° | 109.5° |
O16 | C09 | H4 | 110.4° | 109.5° |
O16 | C17 | C18 | 110.9° | 109.5° |
O16 | C17 | H10 | 109.1° | 109.5° |
O16 | C17 | H11 | 109.1° | 109.4° |
N14 | C15 | H9 | 125.1° | 125.7° |
C09 | C03 | C04 | 120.0° | 120.0° |
C03 | C09 | H4 | 108.7° | 109.5° |
C03 | C04 | C05 | 120.3° | 120.0° |
C03 | C04 | CL8 | 121.1° | 120.0° |
C17 | C18 | C22 | 124.6° | 122.6° |
C17 | C18 | C19 | 122.6° | 122.6° |
C18 | C17 | H10 | 109.1° | 109.5° |
C18 | C17 | H11 | 109.1° | 109.5° |
C05 | C04 | CL8 | 118.6° | 120.0° |
C04 | C05 | H3 | 120.0° | 120.0° |
C22 | C18 | C19 | 112.8° | 114.9° |
C18 | C22 | C21 | 115.4° | 115.0° |
C18 | C22 | H13 | 122.3° | 122.6° |
C18 | C19 | CL2 | 127.3° | 125.2° |
C18 | C19 | S20 | 107.0° | 109.6° |
C22 | C21 | S20 | 105.2° | 109.6° |
C22 | C21 | H12 | 127.4° | 125.2° |
C21 | C22 | H13 | 122.3° | 122.5° |
CL2 | C19 | S20 | 125.7° | 125.2° |
C19 | S20 | C21 | 99.6° | 90.9° |
S20 | C21 | H12 | 127.4° | 125.1° |
H5 | C10 | H6 | 109.5° | 109.5° |
H10 | C17 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | H1 | 180.0° | 179.6° |
C01 | C02 | C03 | H2 | 180.0° | 180.0° |
C02 | C01 | C06 | CL7 | 179.6° | 180.0° |
C02 | C01 | C06 | C05 | 0.3° | 0.0° |
C01 | C02 | C03 | C09 | 179.5° | 180.0° |
C01 | C02 | C03 | C04 | 1.2° | 0.0° |
C06 | C01 | C02 | C03 | 1.0° | 0.0° |
C01 | C06 | CL7 | C05 | 179.9° | 180.0° |
C01 | C06 | C05 | C04 | 0.2° | 0.1° |
C06 | C01 | C02 | H2 | 178.9° | 180.0° |
C01 | C06 | C05 | H3 | 179.8° | 180.0° |
N11 | C10 | C09 | H5 | 120.3° | 120.0° |
N11 | C10 | C09 | H6 | 120.3° | 120.0° |
C10 | N11 | C12 | C15 | 179.2° | 180.0° |
C10 | N11 | C12 | C13 | 179.6° | 180.0° |
N11 | C10 | C09 | O16 | 74.4° | 65.0° |
C10 | N11 | C15 | N14 | 179.7° | 180.0° |
N11 | C10 | C09 | C03 | 164.6° | 175.0° |
N11 | C10 | C09 | H4 | 46.0° | 55.0° |
N11 | C10 | H5 | H6 | 119.2° | 120.0° |
C10 | N11 | C12 | H7 | 0.4° | 0.2° |
C10 | N11 | C15 | H9 | 0.3° | 0.0° |
C10 | C09 | C03 | C02 | 93.1° | 95.0° |
C09 | C10 | N11 | C12 | 74.7° | 90.0° |
C09 | C10 | N11 | C15 | 106.2° | 90.0° |
C10 | C09 | O16 | C03 | 120.5° | 120.0° |
C10 | C09 | O16 | H4 | 119.3° | 120.0° |
C10 | C09 | O16 | C17 | 175.5° | 90.0° |
C10 | C09 | C03 | H4 | 118.6° | 120.0° |
C10 | C09 | C03 | C04 | 86.2° | 85.0° |
C09 | C10 | H5 | H6 | 119.1° | 120.0° |
C02 | C03 | C09 | O16 | 27.0° | 25.0° |
C02 | C03 | C09 | C04 | 179.4° | 180.0° |
C02 | C03 | C04 | C05 | 0.6° | 0.0° |
C02 | C03 | C04 | CL8 | 179.1° | 180.0° |
C03 | C02 | C01 | H1 | 179.0° | 179.7° |
C02 | C03 | C09 | H4 | 148.3° | 145.0° |
N11 | C12 | C13 | H7 | 180.0° | 179.7° |
N11 | C12 | C13 | N14 | 0.1° | 0.1° |
C12 | N11 | C15 | N14 | 0.5° | 0.0° |
C12 | N11 | C10 | H5 | 165.0° | 30.0° |
C12 | N11 | C10 | H6 | 45.6° | 150.1° |
N11 | C12 | C13 | H8 | 179.9° | 180.0° |
C12 | N11 | C15 | H9 | 179.5° | 180.0° |
C13 | C12 | N11 | C15 | 0.3° | 0.0° |
C12 | C13 | N14 | H8 | 180.0° | 179.9° |
C12 | C13 | N14 | C15 | 0.2° | 0.1° |
N11 | C15 | N14 | C13 | 0.4° | 0.1° |
N11 | C15 | N14 | H9 | 180.0° | 180.0° |
C15 | N11 | C10 | H5 | 14.1° | 150.0° |
C15 | N11 | C10 | H6 | 133.5° | 30.0° |
C15 | N11 | C12 | H7 | 179.7° | 179.8° |
N14 | C13 | C12 | H7 | 179.9° | 179.8° |
C13 | N14 | C15 | H9 | 179.6° | 180.0° |
CL7 | C06 | C05 | C04 | 179.8° | 179.9° |
CL7 | C06 | C01 | H1 | 0.4° | 0.3° |
CL7 | C06 | C05 | H3 | 0.2° | 0.0° |
C06 | C05 | C04 | C03 | 0.1° | 0.1° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | CL8 | 179.8° | 180.0° |
C05 | C06 | C01 | H1 | 179.7° | 179.7° |
O16 | C09 | C03 | H4 | 121.3° | 120.0° |
O16 | C09 | C03 | C04 | 153.6° | 155.0° |
C09 | O16 | C17 | C18 | 83.3° | 180.0° |
O16 | C09 | C10 | H5 | 165.4° | 55.0° |
O16 | C09 | C10 | H6 | 45.9° | 175.0° |
C09 | O16 | C17 | H10 | 36.9° | 60.0° |
C09 | O16 | C17 | H11 | 156.5° | 60.0° |
C17 | O16 | C09 | C03 | 55.0° | 150.0° |
O16 | C17 | C18 | H10 | 120.2° | 120.0° |
O16 | C17 | C18 | H11 | 120.2° | 119.9° |
O16 | C17 | C18 | C22 | 66.0° | 0.0° |
O16 | C17 | C18 | C19 | 114.2° | 179.7° |
C17 | O16 | C09 | H4 | 65.2° | 30.0° |
O16 | C17 | H10 | H11 | 119.3° | 119.9° |
C15 | N14 | C13 | H8 | 179.8° | 180.0° |
C09 | C03 | C04 | C05 | 180.0° | 179.9° |
C09 | C03 | C04 | CL8 | 0.3° | 0.0° |
C09 | C03 | C02 | H2 | 0.6° | 0.1° |
C03 | C09 | C10 | H5 | 44.3° | 65.1° |
C03 | C09 | C10 | H6 | 75.1° | 55.0° |
C03 | C04 | C05 | CL8 | 179.7° | 179.9° |
C04 | C03 | C02 | H2 | 178.8° | 180.0° |
C03 | C04 | C05 | H3 | 179.9° | 180.0° |
C04 | C03 | C09 | H4 | 32.3° | 35.0° |
C17 | C18 | C22 | C19 | 179.8° | 179.7° |
C17 | C18 | C22 | C21 | 179.7° | 180.0° |
C17 | C18 | C19 | CL2 | 0.5° | 0.0° |
C17 | C18 | C19 | S20 | 179.9° | 180.0° |
C18 | C17 | H10 | H11 | 119.4° | 120.0° |
C17 | C18 | C22 | H13 | 0.2° | 0.0° |
CL8 | C04 | C05 | H3 | 0.2° | 0.0° |
C18 | C22 | C21 | H13 | 180.0° | 180.0° |
C22 | C18 | C19 | CL2 | 179.6° | 179.8° |
C22 | C18 | C19 | S20 | 0.3° | 0.2° |
C18 | C22 | C21 | S20 | 0.3° | 0.2° |
C22 | C18 | C17 | H10 | 173.8° | 120.0° |
C22 | C18 | C17 | H11 | 54.2° | 120.0° |
C18 | C22 | C21 | H12 | 179.6° | 179.9° |
C19 | C18 | C22 | C21 | 0.1° | 0.3° |
C18 | C19 | CL2 | S20 | 179.3° | 180.0° |
C18 | C19 | S20 | C21 | 0.4° | 0.1° |
C19 | C18 | C17 | H10 | 6.0° | 59.7° |
C19 | C18 | C17 | H11 | 125.6° | 60.3° |
C19 | C18 | C22 | H13 | 179.9° | 179.7° |
C22 | C21 | S20 | C19 | 0.4° | 0.0° |
C22 | C21 | S20 | H12 | 180.0° | 180.0° |
CL2 | C19 | S20 | C21 | 179.8° | 179.9° |
C19 | S20 | C21 | H12 | 179.6° | 180.0° |
S20 | C21 | C22 | H13 | 179.7° | 179.8° |
H1 | C01 | C02 | H2 | 1.1° | 0.3° |
H4 | C09 | C10 | H5 | 74.3° | 175.0° |
H4 | C09 | C10 | H6 | 166.3° | 65.0° |
H7 | C12 | C13 | H8 | 0.0° | 0.3° |
H12 | C21 | C22 | H13 | 0.3° | 0.1° |