FJ2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C17 | sing | 1.51Å | 1.49Å | |
N16 | C17 | sing | 1.35Å | 1.42Å | |
N16 | C13 | sing | 1.39Å | 1.42Å | |
O12 | C13 | sing | 1.34Å | 1.30Å | Aromatic |
O12 | N11 | sing | 1.21Å | 1.32Å | Aromatic |
C17 | O19 | doub | 1.21Å | 1.23Å | |
C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
N11 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
C14 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
C14 | C15 | sing | 1.48Å | 1.49Å | |
C10 | C04 | sing | 1.48Å | 1.48Å | |
C20 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
O07 | C03 | sing | 1.36Å | 1.37Å | |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | O25 | sing | 1.36Å | 1.38Å | |
C06 | CL9 | sing | 1.74Å | 1.73Å | |
C06 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
O25 | C26 | sing | 1.43Å | 1.38Å | |
C01 | O08 | sing | 1.36Å | 1.38Å | |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
O07 | H3 | sing | 0.97Å | 0.95Å | |
O08 | H4 | sing | 0.97Å | 0.95Å | |
N16 | H5 | sing | 0.97Å | 1.00Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C23 | H11 | sing | 1.08Å | 1.08Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C26 | H14 | sing | 1.09Å | 1.10Å | |
C26 | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | N16 | 117.7° | 120.0° |
C18 | C17 | O19 | 121.3° | 120.0° |
C17 | C18 | H6 | 109.5° | 109.5° |
C17 | C18 | H7 | 109.5° | 109.5° |
C17 | C18 | H8 | 109.4° | 109.4° |
C17 | N16 | C13 | 122.2° | 120.0° |
N16 | C17 | O19 | 120.2° | 120.0° |
C17 | N16 | H5 | 118.9° | 120.0° |
N16 | C13 | O12 | 126.0° | 126.8° |
N16 | C13 | C14 | 125.8° | 126.9° |
C13 | N16 | H5 | 118.9° | 120.0° |
C13 | O12 | N11 | 111.7° | 113.2° |
O12 | C13 | C14 | 108.1° | 106.3° |
O12 | N11 | C10 | 110.2° | 112.4° |
C13 | C14 | C10 | 103.3° | 102.8° |
C13 | C14 | C15 | 129.1° | 128.6° |
N11 | C10 | C14 | 106.7° | 105.4° |
N11 | C10 | C04 | 128.2° | 127.3° |
C10 | C14 | C15 | 127.7° | 128.6° |
C14 | C10 | C04 | 125.1° | 127.3° |
C14 | C15 | C20 | 118.8° | 120.1° |
C14 | C15 | C24 | 121.7° | 120.1° |
C10 | C04 | C05 | 118.5° | 120.1° |
C10 | C04 | C03 | 121.3° | 120.1° |
C15 | C20 | C21 | 120.3° | 119.9° |
C20 | C15 | C24 | 119.5° | 119.8° |
C15 | C20 | H9 | 119.9° | 120.0° |
C20 | C21 | C22 | 120.5° | 120.1° |
C21 | C20 | H9 | 119.9° | 120.1° |
C20 | C21 | H10 | 119.8° | 119.9° |
C15 | C24 | C23 | 120.5° | 120.0° |
C15 | C24 | H12 | 119.7° | 120.0° |
C05 | C04 | C03 | 120.1° | 119.8° |
C04 | C05 | C06 | 119.3° | 120.0° |
C04 | C05 | H2 | 120.4° | 120.0° |
C04 | C03 | O07 | 118.6° | 120.1° |
C04 | C03 | C02 | 120.3° | 119.8° |
C21 | C22 | C23 | 119.9° | 120.2° |
C21 | C22 | O25 | 119.2° | 119.9° |
C22 | C21 | H10 | 119.7° | 120.0° |
O07 | C03 | C02 | 121.0° | 120.1° |
C03 | O07 | H3 | 109.5° | 114.0° |
C05 | C06 | CL9 | 119.9° | 119.9° |
C05 | C06 | C01 | 121.0° | 120.2° |
C06 | C05 | H2 | 120.3° | 120.0° |
C03 | C02 | C01 | 119.9° | 120.1° |
C03 | C02 | H1 | 120.0° | 120.0° |
C24 | C23 | C22 | 119.4° | 120.0° |
C24 | C23 | H11 | 120.3° | 120.0° |
C23 | C24 | H12 | 119.7° | 120.0° |
C23 | C22 | O25 | 121.0° | 119.9° |
C22 | C23 | H11 | 120.3° | 120.0° |
C22 | O25 | C26 | 119.9° | 117.0° |
CL9 | C06 | C01 | 118.9° | 119.9° |
C06 | C01 | C02 | 119.2° | 120.2° |
C06 | C01 | O08 | 120.3° | 119.9° |
C02 | C01 | O08 | 120.4° | 119.9° |
C01 | C02 | H1 | 120.1° | 120.0° |
O25 | C26 | H13 | 109.5° | 109.5° |
O25 | C26 | H14 | 109.5° | 109.5° |
O25 | C26 | H15 | 109.5° | 109.5° |
C01 | O08 | H4 | 109.5° | 114.0° |
H6 | C18 | H7 | 109.4° | 109.5° |
H6 | C18 | H8 | 109.5° | 109.5° |
H7 | C18 | H8 | 109.5° | 109.5° |
H13 | C26 | H14 | 109.4° | 109.5° |
H13 | C26 | H15 | 109.5° | 109.5° |
H14 | C26 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | N16 | O19 | 169.7° | 180.0° |
C18 | C17 | N16 | C13 | 177.7° | 180.0° |
C18 | C17 | N16 | H5 | 2.3° | 0.1° |
C17 | C18 | H6 | H7 | 120.0° | 120.0° |
C17 | C18 | H6 | H8 | 120.0° | 120.0° |
C17 | C18 | H7 | H8 | 120.0° | 120.0° |
C17 | N16 | C13 | H5 | 180.0° | 179.9° |
C17 | N16 | C13 | O12 | 132.9° | 0.0° |
C17 | N16 | C13 | C14 | 52.0° | 179.8° |
N16 | C17 | C18 | H6 | 169.6° | 90.0° |
N16 | C17 | C18 | H7 | 70.4° | 149.9° |
N16 | C17 | C18 | H8 | 49.6° | 29.9° |
N16 | C13 | O12 | C14 | 175.8° | 179.9° |
N16 | C13 | O12 | N11 | 176.2° | 180.0° |
C13 | N16 | C17 | O19 | 12.6° | 0.0° |
N16 | C13 | C14 | C10 | 176.7° | 179.9° |
N16 | C13 | C14 | C15 | 4.1° | 0.1° |
C13 | O12 | N11 | C10 | 0.3° | 0.1° |
O12 | C13 | C14 | C10 | 0.8° | 0.3° |
O12 | C13 | C14 | C15 | 180.0° | 180.0° |
O12 | C13 | N16 | H5 | 47.1° | 179.9° |
N11 | O12 | C13 | C14 | 0.4° | 0.2° |
O12 | N11 | C10 | C14 | 0.8° | 0.2° |
O12 | N11 | C10 | C04 | 178.9° | 180.0° |
O19 | C17 | N16 | H5 | 167.4° | 180.0° |
O19 | C17 | C18 | H6 | 0.0° | 90.0° |
O19 | C17 | C18 | H7 | 120.0° | 30.0° |
O19 | C17 | C18 | H8 | 120.0° | 150.0° |
C13 | C14 | C10 | N11 | 1.0° | 0.3° |
C13 | C14 | C10 | C15 | 179.2° | 179.7° |
C13 | C14 | C10 | C04 | 179.1° | 180.0° |
C13 | C14 | C15 | C20 | 58.8° | 114.8° |
C13 | C14 | C15 | C24 | 119.8° | 64.9° |
C14 | C13 | N16 | H5 | 128.0° | 0.3° |
N11 | C10 | C14 | C04 | 178.2° | 179.7° |
N11 | C10 | C14 | C15 | 179.8° | 180.0° |
N11 | C10 | C04 | C05 | 130.1° | 180.0° |
N11 | C10 | C04 | C03 | 51.7° | 0.3° |
C10 | C14 | C15 | C20 | 122.2° | 64.9° |
C10 | C14 | C15 | C24 | 59.2° | 115.4° |
C14 | C10 | C04 | C05 | 47.6° | 0.3° |
C14 | C10 | C04 | C03 | 130.6° | 180.0° |
C15 | C14 | C10 | C04 | 1.7° | 0.2° |
C14 | C15 | C20 | C24 | 178.7° | 179.7° |
C14 | C15 | C20 | C21 | 179.6° | 180.0° |
C14 | C15 | C24 | C23 | 179.6° | 179.7° |
C14 | C15 | C20 | H9 | 0.4° | 0.1° |
C14 | C15 | C24 | H12 | 0.4° | 0.0° |
C10 | C04 | C05 | C03 | 178.2° | 179.7° |
C10 | C04 | C03 | O07 | 6.3° | 0.2° |
C10 | C04 | C05 | C06 | 176.9° | 180.0° |
C10 | C04 | C03 | C02 | 176.8° | 179.7° |
C10 | C04 | C05 | H2 | 3.1° | 0.3° |
C15 | C20 | C21 | H9 | 180.0° | 179.9° |
C15 | C20 | C21 | C22 | 0.2° | 0.0° |
C20 | C15 | C24 | C23 | 1.0° | 0.6° |
C15 | C20 | C21 | H10 | 179.8° | 179.9° |
C20 | C15 | C24 | H12 | 179.0° | 179.6° |
C21 | C20 | C15 | C24 | 0.9° | 0.3° |
C20 | C21 | C22 | H10 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.4° | 0.0° |
C20 | C21 | C22 | O25 | 178.4° | 180.0° |
C15 | C24 | C23 | H12 | 180.0° | 179.7° |
C15 | C24 | C23 | C22 | 0.4° | 0.6° |
C24 | C15 | C20 | H9 | 179.1° | 179.8° |
C15 | C24 | C23 | H11 | 179.6° | 179.7° |
C05 | C04 | C03 | O07 | 175.6° | 180.0° |
C04 | C05 | C06 | H2 | 180.0° | 179.7° |
C05 | C04 | C03 | C02 | 1.3° | 0.0° |
C04 | C05 | C06 | CL9 | 175.5° | 180.0° |
C04 | C05 | C06 | C01 | 0.2° | 0.5° |
C04 | C03 | O07 | C02 | 176.9° | 179.9° |
C03 | C04 | C05 | C06 | 1.3° | 0.3° |
C04 | C03 | C02 | C01 | 0.2° | 0.0° |
C04 | C03 | C02 | H1 | 179.8° | 179.9° |
C03 | C04 | C05 | H2 | 178.7° | 180.0° |
C04 | C03 | O07 | H3 | 180.0° | 90.0° |
C21 | C22 | C23 | C24 | 0.3° | 0.3° |
C21 | C22 | C23 | O25 | 178.7° | 180.0° |
C21 | C22 | O25 | C26 | 177.2° | 180.0° |
C22 | C21 | C20 | H9 | 179.8° | 179.9° |
C21 | C22 | C23 | H11 | 179.7° | 180.0° |
O07 | C03 | C02 | C01 | 176.6° | 180.0° |
O07 | C03 | C02 | H1 | 3.4° | 0.0° |
C05 | C06 | CL9 | C01 | 175.4° | 179.5° |
C05 | C06 | C01 | C02 | 0.9° | 0.5° |
C05 | C06 | C01 | O08 | 176.9° | 179.7° |
C03 | C02 | C01 | C06 | 0.8° | 0.3° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | O08 | 176.9° | 180.0° |
C02 | C03 | O07 | H3 | 3.1° | 90.0° |
C24 | C23 | C22 | H11 | 180.0° | 179.7° |
C24 | C23 | C22 | O25 | 178.4° | 179.7° |
C23 | C22 | O25 | C26 | 1.6° | 0.0° |
C23 | C22 | C21 | H10 | 179.6° | 179.9° |
C22 | C23 | C24 | H12 | 179.6° | 179.7° |
O25 | C22 | C21 | H10 | 1.7° | 0.1° |
O25 | C22 | C23 | H11 | 1.6° | 0.0° |
C22 | O25 | C26 | H13 | 180.0° | 60.0° |
C22 | O25 | C26 | H14 | 60.0° | 60.0° |
C22 | O25 | C26 | H15 | 60.0° | 180.0° |
CL9 | C06 | C01 | C02 | 174.5° | 180.0° |
CL9 | C06 | C01 | O08 | 7.8° | 0.3° |
CL9 | C06 | C05 | H2 | 4.5° | 0.3° |
C06 | C01 | C02 | O08 | 177.7° | 179.7° |
C06 | C01 | C02 | H1 | 179.1° | 179.8° |
C01 | C06 | C05 | H2 | 179.8° | 179.7° |
C06 | C01 | O08 | H4 | 180.0° | 90.3° |
C02 | C01 | O08 | H4 | 2.3° | 90.0° |
O25 | C26 | H13 | H14 | 120.0° | 120.0° |
O25 | C26 | H13 | H15 | 120.0° | 120.0° |
O25 | C26 | H14 | H15 | 120.0° | 120.0° |
O08 | C01 | C02 | H1 | 3.2° | 0.0° |
H6 | C18 | H7 | H8 | 120.0° | 120.0° |
H9 | C20 | C21 | H10 | 0.2° | 0.0° |
H11 | C23 | C24 | H12 | 0.4° | 0.0° |
H13 | C26 | H14 | H15 | 120.0° | 120.0° |