J2V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C23 | sing | 1.51Å | 1.50Å | |
N13 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
N13 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
N22 | C23 | sing | 1.35Å | 1.37Å | |
N22 | C14 | sing | 1.39Å | 1.44Å | |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | O24 | doub | 1.21Å | 1.21Å | |
C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
C10 | C8 | sing | 1.48Å | 1.49Å | |
O26 | C19 | sing | 1.36Å | 1.35Å | |
O26 | C27 | sing | 1.43Å | 1.45Å | |
C21 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
C16 | C7 | sing | 1.48Å | 1.48Å | |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
N18 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
C7 | C1 | sing | 1.47Å | 1.45Å | Aromatic |
N9 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
C1 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
N6 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | H35 | sing | 1.08Å | 1.08Å | |
C15 | H34 | sing | 1.08Å | 1.08Å | |
C20 | H36 | sing | 1.08Å | 1.08Å | |
C21 | H37 | sing | 1.08Å | 1.08Å | |
C11 | H32 | sing | 1.08Å | 1.08Å | |
C12 | H33 | sing | 1.08Å | 1.08Å | |
C27 | H42 | sing | 1.09Å | 1.10Å | |
C27 | H44 | sing | 1.09Å | 1.10Å | |
C27 | H43 | sing | 1.09Å | 1.10Å | |
C3 | H28 | sing | 1.08Å | 1.08Å | |
C4 | H29 | sing | 1.08Å | 1.08Å | |
C5 | H30 | sing | 1.08Å | 1.08Å | |
N9 | H31 | sing | 0.97Å | 1.00Å | |
N22 | H38 | sing | 0.97Å | 1.00Å | |
C25 | H39 | sing | 1.09Å | 1.10Å | |
C25 | H40 | sing | 1.09Å | 1.10Å | |
C25 | H41 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C23 | N22 | 116.3° | 120.0° |
C25 | C23 | O24 | 120.4° | 120.0° |
C23 | C25 | H39 | 109.5° | 109.5° |
C23 | C25 | H40 | 109.5° | 109.5° |
C23 | C25 | H41 | 109.4° | 109.5° |
C12 | N13 | C14 | 117.8° | 122.0° |
N13 | C12 | C11 | 124.0° | 121.0° |
N13 | C12 | H33 | 118.0° | 119.5° |
N13 | C14 | N22 | 113.6° | 119.6° |
N13 | C14 | C15 | 121.8° | 120.8° |
C23 | N22 | C14 | 128.8° | 120.0° |
N22 | C23 | O24 | 123.3° | 120.0° |
C23 | N22 | H38 | 115.6° | 120.0° |
N22 | C14 | C15 | 124.6° | 119.6° |
C14 | N22 | H38 | 115.6° | 120.0° |
C12 | C11 | C10 | 118.6° | 119.1° |
C12 | C11 | H32 | 120.7° | 120.5° |
C11 | C12 | H33 | 118.0° | 119.5° |
C14 | C15 | C10 | 119.5° | 118.9° |
C14 | C15 | H34 | 120.3° | 120.5° |
C11 | C10 | C15 | 118.3° | 118.2° |
C11 | C10 | C8 | 121.2° | 120.9° |
C10 | C11 | H32 | 120.7° | 120.4° |
C15 | C10 | C8 | 120.3° | 120.9° |
C10 | C15 | H34 | 120.2° | 120.5° |
C21 | C20 | C19 | 116.8° | 119.3° |
C20 | C21 | C16 | 119.9° | 118.3° |
C21 | C20 | H36 | 121.6° | 120.3° |
C20 | C21 | H37 | 120.1° | 120.8° |
C20 | C19 | O26 | 116.2° | 119.5° |
C20 | C19 | N18 | 124.6° | 120.9° |
C19 | C20 | H36 | 121.6° | 120.4° |
C10 | C8 | C7 | 132.6° | 125.4° |
C10 | C8 | N9 | 118.6° | 125.4° |
C19 | O26 | C27 | 118.7° | 117.0° |
O26 | C19 | N18 | 119.2° | 119.6° |
O26 | C27 | H42 | 109.5° | 109.5° |
O26 | C27 | H44 | 109.4° | 109.5° |
O26 | C27 | H43 | 109.5° | 109.5° |
C21 | C16 | C7 | 122.6° | 120.5° |
C21 | C16 | C17 | 117.8° | 119.0° |
C16 | C21 | H37 | 120.1° | 120.8° |
C19 | N18 | C17 | 116.9° | 121.8° |
C7 | C8 | N9 | 108.7° | 109.2° |
C8 | C7 | C16 | 128.4° | 126.7° |
C8 | C7 | C1 | 106.9° | 106.6° |
C8 | N9 | C2 | 109.2° | 110.0° |
C8 | N9 | H31 | 125.4° | 125.0° |
C7 | C16 | C17 | 119.4° | 120.5° |
C16 | C7 | C1 | 124.5° | 126.7° |
C16 | C17 | N18 | 124.2° | 120.6° |
C16 | C17 | H35 | 117.9° | 119.7° |
N18 | C17 | H35 | 117.9° | 119.7° |
C7 | C1 | C2 | 106.6° | 106.1° |
C7 | C1 | N6 | 130.3° | 133.4° |
N9 | C2 | C1 | 108.6° | 108.1° |
N9 | C2 | C3 | 131.9° | 133.1° |
C2 | N9 | H31 | 125.4° | 124.9° |
C2 | C1 | N6 | 123.1° | 120.5° |
C1 | C2 | C3 | 119.6° | 118.8° |
C1 | N6 | C5 | 116.8° | 121.4° |
C2 | C3 | C4 | 117.7° | 118.3° |
C2 | C3 | H28 | 121.1° | 120.8° |
N6 | C5 | C4 | 123.8° | 121.2° |
N6 | C5 | H30 | 118.1° | 119.4° |
C3 | C4 | C5 | 119.0° | 119.7° |
C4 | C3 | H28 | 121.1° | 120.9° |
C3 | C4 | H29 | 120.5° | 120.1° |
C5 | C4 | H29 | 120.5° | 120.2° |
C4 | C5 | H30 | 118.1° | 119.4° |
H42 | C27 | H44 | 109.5° | 109.4° |
H42 | C27 | H43 | 109.5° | 109.5° |
H44 | C27 | H43 | 109.5° | 109.5° |
H39 | C25 | H40 | 109.5° | 109.4° |
H39 | C25 | H41 | 109.5° | 109.4° |
H40 | C25 | H41 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C23 | N22 | O24 | 179.4° | 179.9° |
C25 | C23 | N22 | C14 | 174.5° | 174.9° |
C25 | C23 | N22 | H38 | 5.4° | 5.2° |
C23 | C25 | H39 | H40 | 120.0° | 120.0° |
C23 | C25 | H39 | H41 | 120.0° | 120.0° |
C23 | C25 | H40 | H41 | 120.0° | 120.1° |
C12 | N13 | C14 | N22 | 177.1° | 179.4° |
N13 | C12 | C11 | H33 | 180.0° | 179.5° |
C12 | N13 | C14 | C15 | 0.9° | 0.6° |
N13 | C12 | C11 | C10 | 0.8° | 0.5° |
N13 | C12 | C11 | H32 | 179.1° | 179.4° |
N13 | C14 | N22 | C23 | 175.4° | 5.1° |
N13 | C14 | N22 | C15 | 177.9° | 180.0° |
C14 | N13 | C12 | C11 | 0.2° | 0.8° |
N13 | C14 | C15 | C10 | 2.3° | 0.0° |
N13 | C14 | C15 | H34 | 177.7° | 179.8° |
C14 | N13 | C12 | H33 | 179.9° | 179.7° |
N13 | C14 | N22 | H38 | 4.6° | 174.9° |
C23 | N22 | C14 | H38 | 180.0° | 179.9° |
C23 | N22 | C14 | C15 | 2.5° | 174.9° |
N22 | C23 | C25 | H39 | 179.4° | 179.9° |
N22 | C23 | C25 | H40 | 60.6° | 60.0° |
N22 | C23 | C25 | H41 | 59.4° | 60.1° |
C14 | N22 | C23 | O24 | 4.9° | 5.0° |
N22 | C14 | C15 | C10 | 175.4° | 180.0° |
N22 | C14 | C15 | H34 | 4.6° | 0.2° |
C12 | C11 | C10 | H32 | 180.0° | 179.9° |
C12 | C11 | C10 | C15 | 2.2° | 0.0° |
C12 | C11 | C10 | C8 | 172.1° | 180.0° |
O24 | C23 | N22 | H38 | 175.2° | 174.9° |
O24 | C23 | C25 | H39 | 0.0° | 0.0° |
O24 | C23 | C25 | H40 | 120.0° | 120.0° |
O24 | C23 | C25 | H41 | 120.0° | 120.0° |
C14 | C15 | C10 | C11 | 2.9° | 0.3° |
C14 | C15 | C10 | H34 | 180.0° | 179.8° |
C14 | C15 | C10 | C8 | 171.4° | 179.8° |
C15 | C14 | N22 | H38 | 177.5° | 5.1° |
C11 | C10 | C15 | C8 | 174.3° | 180.0° |
C11 | C10 | C8 | C7 | 25.4° | 45.1° |
C11 | C10 | C8 | N9 | 151.7° | 134.7° |
C11 | C10 | C15 | H34 | 177.1° | 179.9° |
C10 | C11 | C12 | H33 | 179.2° | 180.0° |
C15 | C10 | C8 | C7 | 160.5° | 135.0° |
C15 | C10 | C8 | N9 | 22.4° | 45.3° |
C15 | C10 | C11 | H32 | 177.8° | 179.9° |
C21 | C20 | C19 | H36 | 180.0° | 179.7° |
C21 | C20 | C19 | O26 | 176.2° | 179.7° |
C20 | C21 | C16 | H37 | 180.0° | 180.0° |
C21 | C20 | C19 | N18 | 0.7° | 0.2° |
C20 | C21 | C16 | C7 | 173.3° | 180.0° |
C20 | C21 | C16 | C17 | 0.7° | 0.0° |
C20 | C19 | O26 | N18 | 177.1° | 179.9° |
C20 | C19 | O26 | C27 | 177.5° | 180.0° |
C19 | C20 | C21 | C16 | 0.8° | 0.2° |
C20 | C19 | N18 | C17 | 0.6° | 0.1° |
C19 | C20 | C21 | H37 | 179.3° | 179.8° |
C10 | C8 | C7 | N9 | 177.3° | 179.8° |
C10 | C8 | C7 | C16 | 7.3° | 0.0° |
C10 | C8 | C7 | C1 | 176.4° | 180.0° |
C10 | C8 | N9 | C2 | 177.3° | 179.8° |
C8 | C10 | C15 | H34 | 8.6° | 0.0° |
C8 | C10 | C11 | H32 | 8.0° | 0.1° |
C10 | C8 | N9 | H31 | 2.7° | 0.3° |
O26 | C19 | N18 | C17 | 176.3° | 180.0° |
O26 | C19 | C20 | H36 | 3.8° | 0.0° |
C19 | O26 | C27 | H42 | 180.0° | 60.0° |
C19 | O26 | C27 | H44 | 60.0° | 179.9° |
C19 | O26 | C27 | H43 | 60.0° | 60.0° |
C27 | O26 | C19 | N18 | 0.3° | 0.1° |
O26 | C27 | H42 | H44 | 120.0° | 120.0° |
O26 | C27 | H42 | H43 | 120.0° | 120.0° |
O26 | C27 | H44 | H43 | 120.0° | 120.0° |
C21 | C16 | C7 | C8 | 54.4° | 115.0° |
C21 | C16 | C7 | C17 | 173.9° | 179.9° |
C21 | C16 | C17 | N18 | 0.5° | 0.3° |
C21 | C16 | C7 | C1 | 121.3° | 65.0° |
C21 | C16 | C17 | H35 | 179.5° | 180.0° |
C16 | C21 | C20 | H36 | 179.2° | 180.0° |
C19 | N18 | C17 | C16 | 0.5° | 0.3° |
C19 | N18 | C17 | H35 | 179.5° | 180.0° |
N18 | C19 | C20 | H36 | 179.3° | 180.0° |
C8 | C7 | C16 | C1 | 175.6° | 180.0° |
C8 | C7 | C16 | C17 | 131.8° | 65.0° |
C7 | C8 | N9 | C2 | 0.4° | 0.4° |
C8 | C7 | C1 | C2 | 1.0° | 0.0° |
C8 | C7 | C1 | N6 | 179.3° | 179.7° |
C7 | C8 | N9 | H31 | 179.6° | 179.9° |
N9 | C8 | C7 | C16 | 175.4° | 179.8° |
N9 | C8 | C7 | C1 | 0.8° | 0.2° |
C8 | N9 | C2 | H31 | 180.0° | 179.5° |
C8 | N9 | C2 | C1 | 0.2° | 0.4° |
C8 | N9 | C2 | C3 | 178.5° | 179.7° |
C7 | C16 | C17 | N18 | 173.6° | 179.8° |
C16 | C7 | C1 | C2 | 175.4° | 180.0° |
C16 | C7 | C1 | N6 | 2.9° | 0.3° |
C7 | C16 | C17 | H35 | 6.4° | 0.1° |
C7 | C16 | C21 | H37 | 6.7° | 0.0° |
C16 | C17 | N18 | H35 | 180.0° | 179.7° |
C17 | C16 | C7 | C1 | 52.6° | 115.0° |
C17 | C16 | C21 | H37 | 179.4° | 180.0° |
C7 | C1 | C2 | N9 | 0.7° | 0.3° |
C7 | C1 | C2 | N6 | 178.5° | 179.7° |
C7 | C1 | C2 | C3 | 178.2° | 179.8° |
C7 | C1 | N6 | C5 | 178.0° | 179.7° |
N9 | C2 | C1 | C3 | 178.9° | 179.9° |
N9 | C2 | C1 | N6 | 179.2° | 180.0° |
N9 | C2 | C3 | C4 | 178.7° | 180.0° |
N9 | C2 | C3 | H28 | 1.3° | 0.0° |
C2 | C1 | N6 | C5 | 0.1° | 0.1° |
C1 | C2 | C3 | C4 | 0.1° | 0.1° |
C1 | C2 | C3 | H28 | 179.9° | 179.9° |
C1 | C2 | N9 | H31 | 179.8° | 179.9° |
N6 | C1 | C2 | C3 | 0.3° | 0.1° |
C1 | N6 | C5 | C4 | 0.2° | 0.1° |
C1 | N6 | C5 | H30 | 179.8° | 179.9° |
C2 | C3 | C4 | H28 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.2° | 0.1° |
C2 | C3 | C4 | H29 | 179.8° | 180.0° |
C3 | C2 | N9 | H31 | 1.5° | 0.1° |
N6 | C5 | C4 | C3 | 0.4° | 0.1° |
N6 | C5 | C4 | H30 | 180.0° | 180.0° |
N6 | C5 | C4 | H29 | 179.6° | 180.0° |
C3 | C4 | C5 | H29 | 180.0° | 179.9° |
C3 | C4 | C5 | H30 | 179.6° | 180.0° |
C5 | C4 | C3 | H28 | 179.8° | 179.9° |
H36 | C20 | C21 | H37 | 0.7° | 0.0° |
H32 | C11 | C12 | H33 | 0.8° | 0.1° |
H42 | C27 | H44 | H43 | 120.0° | 119.9° |
H28 | C3 | C4 | H29 | 0.2° | 0.0° |
H29 | C4 | C5 | H30 | 0.3° | 0.0° |
H39 | C25 | H40 | H41 | 120.0° | 119.9° |