YJN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N27 | C26 | trip | 1.14Å | 1.14Å | |
C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
C26 | C25 | sing | 1.43Å | 1.53Å | |
C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
C01 | C02 | sing | 1.51Å | 1.53Å | |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C17 | sing | 1.48Å | 1.39Å | |
O09 | C02 | sing | 1.34Å | 1.47Å | |
O09 | C08 | sing | 1.35Å | 1.47Å | |
C02 | C03 | doub | 1.35Å | 1.53Å | |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
O11 | C10 | doub | 1.22Å | 1.19Å | |
C03 | C04 | sing | 1.42Å | 1.44Å | |
C08 | C10 | sing | 1.47Å | 1.52Å | |
C08 | C06 | doub | 1.36Å | 1.53Å | |
C10 | N12 | sing | 1.35Å | 1.44Å | |
C19 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C06 | sing | 1.47Å | 1.44Å | |
C04 | O05 | doub | 1.22Å | 1.18Å | |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C06 | O07 | sing | 1.36Å | 1.40Å | |
N12 | C13 | sing | 1.46Å | 1.44Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H5 | sing | 1.08Å | 1.08Å | |
C19 | H6 | sing | 1.08Å | 1.08Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.08Å | 1.08Å | |
C23 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.08Å | 1.08Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C01 | H12 | sing | 1.09Å | 1.10Å | |
C01 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.08Å | 1.08Å | |
O07 | H16 | sing | 0.97Å | 0.95Å | |
N12 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N27 | C26 | C25 | 177.8° | 180.0° |
C23 | C24 | C25 | 120.4° | 119.9° |
C24 | C23 | C22 | 119.9° | 120.4° |
C24 | C23 | H9 | 120.1° | 119.8° |
C23 | C24 | H10 | 119.8° | 120.0° |
C24 | C25 | C26 | 118.0° | 120.2° |
C24 | C25 | C20 | 120.0° | 119.6° |
C25 | C24 | H10 | 119.8° | 120.1° |
C26 | C25 | C20 | 122.0° | 120.2° |
C23 | C22 | C21 | 119.8° | 120.4° |
C23 | C22 | H8 | 120.1° | 119.8° |
C22 | C23 | H9 | 120.0° | 119.8° |
C25 | C20 | C21 | 119.2° | 119.6° |
C25 | C20 | C17 | 123.1° | 120.2° |
C01 | C02 | O09 | 118.5° | 119.0° |
C01 | C02 | C03 | 119.3° | 119.1° |
C02 | C01 | H11 | 109.5° | 109.5° |
C02 | C01 | H12 | 109.4° | 109.4° |
C02 | C01 | H13 | 109.5° | 109.5° |
C22 | C21 | C20 | 120.7° | 120.0° |
C22 | C21 | H7 | 119.7° | 120.0° |
C21 | C22 | H8 | 120.1° | 119.8° |
C21 | C20 | C17 | 117.8° | 120.2° |
C20 | C21 | H7 | 119.6° | 120.0° |
C20 | C17 | C18 | 121.4° | 120.1° |
C20 | C17 | C16 | 119.7° | 120.1° |
C02 | O09 | C08 | 113.3° | 122.7° |
O09 | C02 | C03 | 119.5° | 121.9° |
O09 | C08 | C10 | 118.4° | 119.7° |
O09 | C08 | C06 | 118.7° | 120.5° |
C02 | C03 | C04 | 119.7° | 119.2° |
C02 | C03 | H14 | 120.2° | 120.4° |
C18 | C17 | C16 | 119.0° | 119.8° |
C17 | C18 | C19 | 120.5° | 119.9° |
C17 | C18 | H5 | 119.8° | 120.0° |
C17 | C16 | C15 | 120.8° | 119.9° |
C17 | C16 | H4 | 119.6° | 120.1° |
C18 | C19 | C14 | 119.6° | 120.2° |
C19 | C18 | H5 | 119.7° | 120.1° |
C18 | C19 | H6 | 120.2° | 120.0° |
C16 | C15 | C14 | 120.1° | 120.1° |
C16 | C15 | H3 | 120.0° | 119.9° |
C15 | C16 | H4 | 119.6° | 120.0° |
O11 | C10 | C08 | 120.2° | 120.0° |
O11 | C10 | N12 | 120.8° | 119.9° |
C03 | C04 | C06 | 119.9° | 117.6° |
C03 | C04 | O05 | 120.4° | 121.2° |
C04 | C03 | H14 | 120.1° | 120.4° |
C10 | C08 | C06 | 120.7° | 119.8° |
C08 | C10 | N12 | 118.9° | 120.1° |
C08 | C06 | C04 | 118.6° | 118.2° |
C08 | C06 | O07 | 120.9° | 120.9° |
C10 | N12 | C13 | 118.6° | 120.0° |
C10 | N12 | H18 | 120.7° | 119.9° |
C19 | C14 | C15 | 120.0° | 120.2° |
C19 | C14 | C13 | 122.0° | 119.9° |
C14 | C19 | H6 | 120.2° | 119.9° |
C15 | C14 | C13 | 118.0° | 119.9° |
C14 | C15 | H3 | 119.9° | 119.9° |
C06 | C04 | O05 | 119.7° | 121.2° |
C04 | C06 | O07 | 120.3° | 120.9° |
C14 | C13 | N12 | 113.2° | 109.5° |
C14 | C13 | H1 | 108.5° | 109.5° |
C14 | C13 | H2 | 108.5° | 109.4° |
C06 | O07 | H16 | 109.5° | 114.0° |
N12 | C13 | H1 | 108.5° | 109.5° |
N12 | C13 | H2 | 108.5° | 109.5° |
C13 | N12 | H18 | 120.7° | 120.0° |
H1 | C13 | H2 | 109.5° | 109.5° |
H11 | C01 | H12 | 109.5° | 109.5° |
H11 | C01 | H13 | 109.4° | 109.5° |
H12 | C01 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N27 | C26 | C25 | C24 | 173.3° | 93.2° |
N27 | C26 | C25 | C20 | 7.1° | 86.3° |
C23 | C24 | C25 | H10 | 180.0° | 179.7° |
C23 | C24 | C25 | C26 | 179.7° | 180.0° |
C24 | C23 | C22 | H9 | 180.0° | 179.9° |
C23 | C24 | C25 | C20 | 0.1° | 0.5° |
C24 | C23 | C22 | C21 | 0.5° | 0.0° |
C24 | C23 | C22 | H8 | 179.6° | 180.0° |
C24 | C25 | C26 | C20 | 179.6° | 179.5° |
C25 | C24 | C23 | C22 | 0.2° | 0.3° |
C24 | C25 | C20 | C21 | 0.3° | 0.5° |
C24 | C25 | C20 | C17 | 179.8° | 179.7° |
C25 | C24 | C23 | H9 | 179.8° | 179.8° |
C26 | C25 | C20 | C21 | 179.8° | 180.0° |
C26 | C25 | C20 | C17 | 0.6° | 0.3° |
C26 | C25 | C24 | H10 | 0.3° | 0.2° |
C23 | C22 | C21 | H8 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 0.7° | 0.0° |
C23 | C22 | C21 | H7 | 179.3° | 180.0° |
C22 | C23 | C24 | H10 | 179.8° | 180.0° |
C25 | C20 | C21 | C22 | 0.6° | 0.2° |
C25 | C20 | C21 | C17 | 179.6° | 179.8° |
C25 | C20 | C17 | C18 | 54.4° | 129.8° |
C25 | C20 | C17 | C16 | 127.0° | 50.0° |
C25 | C20 | C21 | H7 | 179.4° | 179.8° |
C20 | C25 | C24 | H10 | 179.9° | 179.7° |
C01 | C02 | O09 | C03 | 161.3° | 179.8° |
C01 | C02 | O09 | C08 | 167.6° | 179.7° |
C01 | C02 | C03 | C04 | 174.1° | 180.0° |
C02 | C01 | H11 | H12 | 120.0° | 120.0° |
C02 | C01 | H11 | H13 | 120.0° | 120.0° |
C02 | C01 | H12 | H13 | 120.0° | 120.0° |
C01 | C02 | C03 | H14 | 5.9° | 0.1° |
C22 | C21 | C20 | H7 | 180.0° | 180.0° |
C22 | C21 | C20 | C17 | 179.8° | 180.0° |
C21 | C22 | C23 | H9 | 179.5° | 179.9° |
C21 | C20 | C17 | C18 | 125.2° | 50.0° |
C21 | C20 | C17 | C16 | 53.4° | 130.3° |
C20 | C21 | C22 | H8 | 179.4° | 179.9° |
C20 | C17 | C18 | C16 | 178.6° | 179.7° |
C20 | C17 | C18 | C19 | 179.1° | 179.9° |
C20 | C17 | C16 | C15 | 178.9° | 179.7° |
C20 | C17 | C16 | H4 | 1.0° | 0.3° |
C20 | C17 | C18 | H5 | 0.9° | 0.2° |
C17 | C20 | C21 | H7 | 0.2° | 0.0° |
O09 | C02 | C03 | C04 | 13.0° | 0.2° |
C02 | O09 | C08 | C10 | 159.0° | 179.8° |
C02 | O09 | C08 | C06 | 37.7° | 0.5° |
O09 | C02 | C01 | H11 | 0.0° | 90.2° |
O09 | C02 | C01 | H12 | 120.0° | 29.8° |
O09 | C02 | C01 | H13 | 120.0° | 149.7° |
O09 | C02 | C03 | H14 | 167.0° | 179.7° |
C08 | O09 | C02 | C03 | 31.2° | 0.5° |
O09 | C08 | C10 | O11 | 12.2° | 179.7° |
O09 | C08 | C10 | C06 | 162.9° | 179.7° |
O09 | C08 | C10 | N12 | 167.7° | 0.3° |
O09 | C08 | C06 | C04 | 26.4° | 0.2° |
O09 | C08 | C06 | O07 | 158.8° | 179.7° |
C02 | C03 | C04 | H14 | 180.0° | 179.9° |
C02 | C03 | C04 | C06 | 0.1° | 0.1° |
C02 | C03 | C04 | O05 | 179.7° | 180.0° |
C03 | C02 | C01 | H11 | 161.3° | 90.0° |
C03 | C02 | C01 | H12 | 78.7° | 150.0° |
C03 | C02 | C01 | H13 | 41.3° | 30.1° |
C17 | C18 | C19 | H5 | 180.0° | 179.8° |
C18 | C17 | C16 | C15 | 0.3° | 0.0° |
C17 | C18 | C19 | C14 | 0.1° | 0.5° |
C18 | C17 | C16 | H4 | 179.7° | 180.0° |
C17 | C18 | C19 | H6 | 179.8° | 180.0° |
C16 | C17 | C18 | C19 | 0.5° | 0.2° |
C17 | C16 | C15 | H4 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.3° | 0.1° |
C17 | C16 | C15 | H3 | 179.7° | 180.0° |
C16 | C17 | C18 | H5 | 179.5° | 179.9° |
C18 | C19 | C14 | H6 | 180.0° | 179.5° |
C18 | C19 | C14 | C15 | 0.4° | 0.5° |
C18 | C19 | C14 | C13 | 179.0° | 179.7° |
C16 | C15 | C14 | C19 | 0.7° | 0.3° |
C16 | C15 | C14 | H3 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 179.3° | 179.9° |
O11 | C10 | C08 | N12 | 179.9° | 180.0° |
O11 | C10 | C08 | C06 | 175.1° | 0.0° |
O11 | C10 | N12 | C13 | 0.4° | 0.0° |
O11 | C10 | N12 | H18 | 179.6° | 180.0° |
C03 | C04 | C06 | C08 | 6.3° | 0.0° |
C03 | C04 | C06 | O05 | 179.8° | 179.9° |
C03 | C04 | C06 | O07 | 178.9° | 180.0° |
C10 | C08 | C06 | C04 | 170.8° | 180.0° |
C10 | C08 | C06 | O07 | 4.0° | 0.0° |
C08 | C10 | N12 | C13 | 179.7° | 180.0° |
C08 | C10 | N12 | H18 | 0.3° | 0.1° |
C06 | C08 | C10 | N12 | 4.8° | 180.0° |
C08 | C06 | C04 | O07 | 174.8° | 180.0° |
C08 | C06 | C04 | O05 | 173.9° | 180.0° |
C08 | C06 | O07 | H16 | 174.3° | 180.0° |
C10 | N12 | C13 | C14 | 94.1° | 180.0° |
C10 | N12 | C13 | H18 | 180.0° | 180.0° |
C10 | N12 | C13 | H1 | 26.4° | 60.0° |
C10 | N12 | C13 | H2 | 145.3° | 60.0° |
C19 | C14 | C15 | C13 | 178.6° | 179.8° |
C19 | C14 | C13 | N12 | 29.7° | 90.3° |
C19 | C14 | C13 | H1 | 150.3° | 29.8° |
C19 | C14 | C13 | H2 | 90.8° | 149.8° |
C19 | C14 | C15 | H3 | 179.3° | 179.7° |
C14 | C19 | C18 | H5 | 179.8° | 179.7° |
C15 | C14 | C13 | N12 | 151.7° | 90.0° |
C15 | C14 | C13 | H1 | 31.1° | 150.0° |
C15 | C14 | C13 | H2 | 87.8° | 30.0° |
C14 | C15 | C16 | H4 | 179.7° | 180.0° |
C15 | C14 | C19 | H6 | 179.6° | 180.0° |
C06 | C04 | C03 | H14 | 179.9° | 180.0° |
C04 | C06 | O07 | H16 | 0.4° | 0.0° |
O05 | C04 | C06 | O07 | 1.0° | 0.1° |
O05 | C04 | C03 | H14 | 0.2° | 0.1° |
C14 | C13 | N12 | H1 | 120.5° | 120.0° |
C14 | C13 | N12 | H2 | 120.6° | 120.0° |
C14 | C13 | H1 | H2 | 118.3° | 120.0° |
C13 | C14 | C15 | H3 | 0.7° | 0.0° |
C13 | C14 | C19 | H6 | 1.0° | 0.2° |
C14 | C13 | N12 | H18 | 85.9° | 0.0° |
N12 | C13 | H1 | H2 | 118.3° | 120.0° |
H1 | C13 | N12 | H18 | 153.6° | 120.0° |
H2 | C13 | N12 | H18 | 34.7° | 120.0° |
H3 | C15 | C16 | H4 | 0.3° | 0.0° |
H5 | C18 | C19 | H6 | 0.2° | 0.2° |
H7 | C21 | C22 | H8 | 0.6° | 0.0° |
H8 | C22 | C23 | H9 | 0.5° | 0.1° |
H9 | C23 | C24 | H10 | 0.2° | 0.1° |
H11 | C01 | H12 | H13 | 120.0° | 120.0° |