JZK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.35Å | 1.40Å | |
C2 | O3 | doub | 1.22Å | 1.25Å | |
C2 | C4 | sing | 1.48Å | 1.52Å | |
C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
C4 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
C5 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
C7 | N8 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
N8 | C9 | sing | 1.46Å | 1.46Å | |
N8 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
C9 | C10 | sing | 1.53Å | 1.54Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C10 | C15 | sing | 1.53Å | 1.55Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C16 | N17 | sing | 1.38Å | 1.35Å | |
C16 | N26 | doub | 1.31Å | 1.32Å | Aromatic |
N17 | C18 | sing | 1.46Å | 1.44Å | |
C18 | C19 | sing | 1.51Å | 1.53Å | |
C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
C19 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
C24 | CL25 | sing | 1.74Å | 1.72Å | |
N26 | C27 | sing | 1.36Å | 1.35Å | Aromatic |
C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
N1 | HN1A | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
N17 | HN17 | sing | 0.97Å | 1.00Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | O3 | 123.5° | 120.0° |
N1 | C2 | C4 | 116.5° | 120.0° |
C2 | N1 | HN1 | 120.0° | 120.0° |
C2 | N1 | HN1A | 120.0° | 120.0° |
O3 | C2 | C4 | 119.4° | 120.0° |
C2 | C4 | C5 | 119.1° | 119.9° |
C2 | C4 | C28 | 121.4° | 120.0° |
C5 | C4 | C28 | 119.4° | 120.1° |
C4 | C5 | C6 | 122.6° | 120.4° |
C4 | C5 | H5 | 118.7° | 119.8° |
C4 | C28 | C27 | 118.6° | 119.6° |
C4 | C28 | H28 | 120.7° | 120.2° |
C5 | C6 | C7 | 116.1° | 120.2° |
C6 | C5 | H5 | 118.7° | 119.8° |
C5 | C6 | H6 | 121.9° | 119.9° |
C6 | C7 | N8 | 133.8° | 133.7° |
C6 | C7 | C27 | 122.6° | 120.2° |
C7 | C6 | H6 | 121.9° | 119.9° |
N8 | C7 | C27 | 103.6° | 106.1° |
C7 | N8 | C9 | 125.4° | 126.3° |
C7 | N8 | C16 | 108.4° | 107.3° |
C7 | C27 | N26 | 110.4° | 107.1° |
C7 | C27 | C28 | 120.6° | 119.5° |
C9 | N8 | C16 | 125.3° | 126.4° |
N8 | C9 | C10 | 109.4° | 109.5° |
N8 | C9 | H9 | 109.5° | 109.5° |
N8 | C9 | H9A | 109.5° | 109.5° |
N8 | C16 | N17 | 120.4° | 125.0° |
N8 | C16 | N26 | 110.5° | 109.9° |
C9 | C10 | C11 | 107.4° | 109.4° |
C9 | C10 | C15 | 110.0° | 109.5° |
C10 | C9 | H9 | 109.5° | 109.5° |
C10 | C9 | H9A | 109.5° | 109.4° |
C9 | C10 | H10 | 111.8° | 109.4° |
C11 | C10 | C15 | 113.0° | 109.5° |
C10 | C11 | C12 | 113.2° | 109.4° |
C11 | C10 | H10 | 108.7° | 109.4° |
C10 | C11 | H11 | 108.3° | 109.5° |
C10 | C11 | H11A | 108.2° | 109.4° |
C10 | C15 | C14 | 111.4° | 109.5° |
C15 | C10 | H10 | 106.0° | 109.5° |
C10 | C15 | H15 | 108.8° | 109.5° |
C10 | C15 | H15A | 108.9° | 109.5° |
C11 | C12 | C13 | 114.2° | 109.5° |
C12 | C11 | H11 | 108.3° | 109.5° |
C12 | C11 | H11A | 108.2° | 109.5° |
C11 | C12 | H12 | 107.9° | 109.5° |
C11 | C12 | H12A | 108.0° | 109.4° |
C12 | C13 | C14 | 114.1° | 109.5° |
C13 | C12 | H12 | 108.0° | 109.5° |
C13 | C12 | H12A | 107.9° | 109.5° |
C12 | C13 | H13 | 107.9° | 109.4° |
C12 | C13 | H13A | 108.0° | 109.5° |
C13 | C14 | C15 | 107.7° | 109.5° |
C14 | C13 | H13 | 108.0° | 109.5° |
C14 | C13 | H13A | 108.0° | 109.5° |
C13 | C14 | H14 | 110.1° | 109.5° |
C13 | C14 | H14A | 110.1° | 109.5° |
C15 | C14 | H14 | 110.1° | 109.4° |
C15 | C14 | H14A | 110.1° | 109.5° |
C14 | C15 | H15 | 108.8° | 109.4° |
C14 | C15 | H15A | 108.8° | 109.5° |
N17 | C16 | N26 | 129.1° | 125.0° |
C16 | N17 | C18 | 120.0° | 120.0° |
C16 | N17 | HN17 | 106.1° | 120.0° |
C16 | N26 | C27 | 107.1° | 109.5° |
N17 | C18 | C19 | 116.3° | 109.5° |
C18 | N17 | HN17 | 106.1° | 120.0° |
N17 | C18 | H18 | 107.2° | 109.5° |
N17 | C18 | H18A | 107.3° | 109.5° |
C18 | C19 | C20 | 125.0° | 120.0° |
C18 | C19 | C24 | 116.4° | 120.0° |
C19 | C18 | H18 | 107.3° | 109.4° |
C19 | C18 | H18A | 107.2° | 109.5° |
C20 | C19 | C24 | 118.6° | 120.0° |
C19 | C20 | C21 | 119.0° | 120.0° |
C19 | C20 | H20 | 120.5° | 120.0° |
C19 | C24 | C23 | 122.6° | 119.9° |
C19 | C24 | CL25 | 117.6° | 120.0° |
C20 | C21 | C22 | 121.6° | 120.0° |
C21 | C20 | H20 | 120.5° | 120.0° |
C20 | C21 | H21 | 119.2° | 120.0° |
C21 | C22 | C23 | 119.6° | 120.0° |
C22 | C21 | H21 | 119.2° | 120.0° |
C21 | C22 | H22 | 120.2° | 119.9° |
C22 | C23 | C24 | 118.6° | 120.0° |
C23 | C22 | H22 | 120.2° | 120.1° |
C22 | C23 | H23 | 120.7° | 120.0° |
C23 | C24 | CL25 | 119.7° | 120.1° |
C24 | C23 | H23 | 120.7° | 120.0° |
N26 | C27 | C28 | 128.9° | 133.4° |
C27 | C28 | H28 | 120.7° | 120.2° |
HN1 | N1 | HN1A | 120.0° | 120.0° |
H9 | C9 | H9A | 109.5° | 109.5° |
H11 | C11 | H11A | 110.7° | 109.5° |
H12 | C12 | H12A | 110.9° | 109.5° |
H13 | C13 | H13A | 111.0° | 109.5° |
H14 | C14 | H14A | 108.8° | 109.5° |
H15 | C15 | H15A | 110.1° | 109.5° |
H18 | C18 | H18A | 111.6° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | O3 | C4 | 170.8° | 180.0° |
N1 | C2 | C4 | C5 | 176.1° | 0.0° |
N1 | C2 | C4 | C28 | 7.7° | 179.7° |
C2 | N1 | HN1 | HN1A | 180.0° | 179.8° |
O3 | C2 | C4 | C5 | 12.4° | 180.0° |
O3 | C2 | C4 | C28 | 163.8° | 0.3° |
O3 | C2 | N1 | HN1 | 0.0° | 0.1° |
O3 | C2 | N1 | HN1A | 180.0° | 179.8° |
C2 | C4 | C5 | C28 | 176.3° | 179.7° |
C2 | C4 | C5 | C6 | 175.7° | 180.0° |
C2 | C4 | C28 | C27 | 176.3° | 179.7° |
C4 | C2 | N1 | HN1 | 171.1° | 180.0° |
C4 | C2 | N1 | HN1A | 8.9° | 0.2° |
C2 | C4 | C5 | H5 | 4.3° | 0.0° |
C2 | C4 | C28 | H28 | 3.7° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 1.0° | 0.0° |
C5 | C4 | C28 | C27 | 0.1° | 0.6° |
C4 | C5 | C6 | H6 | 179.0° | 179.9° |
C5 | C4 | C28 | H28 | 179.9° | 179.7° |
C28 | C4 | C5 | C6 | 0.5° | 0.3° |
C4 | C28 | C27 | C7 | 0.2° | 0.5° |
C4 | C28 | C27 | N26 | 178.8° | 179.8° |
C4 | C28 | C27 | H28 | 180.0° | 179.8° |
C28 | C4 | C5 | H5 | 179.5° | 179.8° |
C5 | C6 | C7 | H6 | 180.0° | 179.9° |
C5 | C6 | C7 | N8 | 179.7° | 180.0° |
C5 | C6 | C7 | C27 | 1.0° | 0.0° |
C6 | C7 | N8 | C27 | 178.9° | 180.0° |
C6 | C7 | N8 | C9 | 10.9° | 0.0° |
C6 | C7 | N8 | C16 | 179.3° | 180.0° |
C6 | C7 | C27 | N26 | 179.5° | 180.0° |
C6 | C7 | C27 | C28 | 0.4° | 0.3° |
C7 | C6 | C5 | H5 | 179.0° | 180.0° |
C7 | N8 | C9 | C16 | 168.1° | 179.9° |
C7 | N8 | C9 | C10 | 93.1° | 90.0° |
C7 | N8 | C16 | N17 | 179.4° | 180.0° |
C7 | N8 | C16 | N26 | 1.6° | 0.0° |
N8 | C7 | C27 | N26 | 1.5° | 0.0° |
N8 | C7 | C27 | C28 | 179.4° | 179.7° |
N8 | C7 | C6 | H6 | 0.3° | 0.0° |
C7 | N8 | C9 | H9 | 146.9° | 150.0° |
C7 | N8 | C9 | H9A | 26.9° | 30.0° |
C27 | C7 | N8 | C9 | 168.0° | 180.0° |
C27 | C7 | N8 | C16 | 1.8° | 0.0° |
C7 | C27 | N26 | C16 | 0.5° | 0.0° |
C7 | C27 | N26 | C28 | 179.0° | 179.7° |
C27 | C7 | C6 | H6 | 179.0° | 179.9° |
C7 | C27 | C28 | H28 | 179.8° | 179.7° |
N8 | C9 | C10 | H9 | 120.0° | 120.0° |
N8 | C9 | C10 | H9A | 120.0° | 120.0° |
N8 | C9 | C10 | C11 | 160.3° | 175.0° |
N8 | C9 | C10 | C15 | 76.4° | 65.0° |
C9 | N8 | C16 | N17 | 10.8° | 0.1° |
C9 | N8 | C16 | N26 | 168.2° | 180.0° |
N8 | C9 | H9 | H9A | 120.0° | 120.0° |
N8 | C9 | C10 | H10 | 41.1° | 55.1° |
C16 | N8 | C9 | C10 | 75.0° | 90.0° |
N8 | C16 | N17 | N26 | 178.8° | 179.9° |
N8 | C16 | N17 | C18 | 165.9° | 180.0° |
N8 | C16 | N26 | C27 | 0.7° | 0.0° |
C16 | N8 | C9 | H9 | 44.9° | 30.1° |
C16 | N8 | C9 | H9A | 165.0° | 150.1° |
N8 | C16 | N17 | HN17 | 45.9° | 0.1° |
C9 | C10 | C11 | C15 | 121.4° | 120.0° |
C9 | C10 | C11 | H10 | 121.1° | 119.9° |
C9 | C10 | C15 | H10 | 121.0° | 120.0° |
C9 | C10 | C11 | C12 | 93.4° | 180.0° |
C9 | C10 | C15 | C14 | 150.3° | 180.0° |
C10 | C9 | H9 | H9A | 120.0° | 120.0° |
C9 | C10 | C11 | H11 | 146.6° | 60.0° |
C9 | C10 | C11 | H11A | 26.6° | 60.0° |
C9 | C10 | C15 | H15 | 30.3° | 60.0° |
C9 | C10 | C15 | H15A | 89.7° | 60.0° |
C11 | C10 | C15 | H10 | 119.0° | 120.0° |
C10 | C11 | C12 | H11 | 120.0° | 120.0° |
C10 | C11 | C12 | H11A | 120.0° | 120.0° |
C10 | C11 | C12 | C13 | 53.0° | 60.0° |
C11 | C10 | C15 | C14 | 30.4° | 60.0° |
C11 | C10 | C9 | H9 | 40.3° | 54.9° |
C11 | C10 | C9 | H9A | 79.7° | 65.0° |
C10 | C11 | H11 | H11A | 118.5° | 120.0° |
C10 | C11 | C12 | H12 | 173.0° | 60.0° |
C10 | C11 | C12 | H12A | 67.0° | 180.0° |
C11 | C10 | C15 | H15 | 89.6° | 60.0° |
C11 | C10 | C15 | H15A | 150.4° | 180.0° |
C15 | C10 | C11 | C12 | 28.1° | 60.0° |
C10 | C15 | C14 | C13 | 66.3° | 60.0° |
C10 | C15 | C14 | H15 | 120.0° | 120.0° |
C10 | C15 | C14 | H15A | 120.0° | 120.0° |
C15 | C10 | C9 | H9 | 163.6° | 175.0° |
C15 | C10 | C9 | H9A | 43.6° | 55.0° |
C15 | C10 | C11 | H11 | 91.9° | 180.0° |
C15 | C10 | C11 | H11A | 148.1° | 60.0° |
C10 | C15 | C14 | H14 | 53.7° | 60.0° |
C10 | C15 | C14 | H14A | 173.7° | 180.0° |
C10 | C15 | H15 | H15A | 119.3° | 120.0° |
C11 | C12 | C13 | H12 | 120.0° | 120.0° |
C11 | C12 | C13 | H12A | 120.0° | 120.0° |
C11 | C12 | C13 | C14 | 15.8° | 60.0° |
C12 | C11 | C10 | H10 | 145.5° | 60.1° |
C12 | C11 | H11 | H11A | 118.5° | 120.0° |
C11 | C12 | H12 | H12A | 118.1° | 120.0° |
C11 | C12 | C13 | H13 | 104.2° | 180.0° |
C11 | C12 | C13 | H13A | 135.8° | 60.0° |
C12 | C13 | C14 | H13 | 120.0° | 120.0° |
C12 | C13 | C14 | H13A | 120.0° | 120.0° |
C12 | C13 | C14 | C15 | 41.5° | 60.0° |
C13 | C12 | C11 | H11 | 67.0° | 180.0° |
C13 | C12 | C11 | H11A | 173.0° | 60.0° |
C13 | C12 | H12 | H12A | 118.1° | 120.1° |
C12 | C13 | H13 | H13A | 118.1° | 120.0° |
C12 | C13 | C14 | H14 | 78.5° | 60.0° |
C12 | C13 | C14 | H14A | 161.5° | 180.0° |
C13 | C14 | C15 | H14 | 120.0° | 120.0° |
C13 | C14 | C15 | H14A | 120.0° | 120.0° |
C14 | C13 | C12 | H12 | 135.8° | 60.0° |
C14 | C13 | C12 | H12A | 104.2° | 180.0° |
C14 | C13 | H13 | H13A | 118.1° | 120.0° |
C13 | C14 | H14 | H14A | 120.7° | 120.0° |
C13 | C14 | C15 | H15 | 53.7° | 60.0° |
C13 | C14 | C15 | H15A | 173.6° | 180.0° |
C14 | C15 | C10 | H10 | 88.6° | 60.0° |
C15 | C14 | C13 | H13 | 161.5° | 179.9° |
C15 | C14 | C13 | H13A | 78.5° | 60.0° |
C15 | C14 | H14 | H14A | 120.8° | 120.0° |
C14 | C15 | H15 | H15A | 119.2° | 120.0° |
C16 | N17 | C18 | HN17 | 120.0° | 179.9° |
C16 | N17 | C18 | C19 | 76.8° | 180.0° |
N17 | C16 | N26 | C27 | 179.5° | 180.0° |
C16 | N17 | C18 | H18 | 163.2° | 60.0° |
C16 | N17 | C18 | H18A | 43.2° | 60.0° |
N26 | C16 | N17 | C18 | 15.3° | 0.1° |
C16 | N26 | C27 | C28 | 179.5° | 179.7° |
N26 | C16 | N17 | HN17 | 135.3° | 179.9° |
N17 | C18 | C19 | H18 | 120.0° | 120.0° |
N17 | C18 | C19 | H18A | 120.0° | 120.0° |
N17 | C18 | C19 | C20 | 23.3° | 105.0° |
N17 | C18 | C19 | C24 | 157.5° | 75.2° |
N17 | C18 | H18 | H18A | 117.2° | 120.0° |
C18 | C19 | C20 | C24 | 179.3° | 179.8° |
C18 | C19 | C20 | C21 | 179.0° | 180.0° |
C18 | C19 | C24 | C23 | 179.0° | 179.7° |
C18 | C19 | C24 | CL25 | 1.1° | 0.1° |
C19 | C18 | N17 | HN17 | 43.2° | 0.1° |
C19 | C18 | H18 | H18A | 117.2° | 120.0° |
C18 | C19 | C20 | H20 | 1.0° | 0.0° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.1° | 0.0° |
C20 | C19 | C24 | C23 | 0.3° | 0.6° |
C20 | C19 | C24 | CL25 | 179.6° | 179.7° |
C20 | C19 | C18 | H18 | 96.7° | 15.0° |
C20 | C19 | C18 | H18A | 143.3° | 135.0° |
C19 | C20 | C21 | H21 | 179.9° | 180.0° |
C24 | C19 | C20 | C21 | 0.2° | 0.3° |
C19 | C24 | C23 | C22 | 0.3° | 0.6° |
C19 | C24 | C23 | CL25 | 179.9° | 179.7° |
C24 | C19 | C18 | H18 | 82.6° | 164.7° |
C24 | C19 | C18 | H18A | 37.4° | 44.8° |
C24 | C19 | C20 | H20 | 179.7° | 179.7° |
C19 | C24 | C23 | H23 | 179.7° | 179.7° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.0° | 0.0° |
C20 | C21 | C22 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.3° |
C22 | C21 | C20 | H20 | 179.9° | 180.0° |
C21 | C22 | C23 | H23 | 179.9° | 180.0° |
C22 | C23 | C24 | H23 | 180.0° | 179.7° |
C22 | C23 | C24 | CL25 | 179.7° | 179.7° |
C23 | C22 | C21 | H21 | 180.0° | 180.0° |
C24 | C23 | C22 | H22 | 179.9° | 179.7° |
CL25 | C24 | C23 | H23 | 0.4° | 0.0° |
N26 | C27 | C28 | H28 | 1.2° | 0.0° |
H5 | C5 | C6 | H6 | 1.0° | 0.0° |
H9 | C9 | C10 | H10 | 78.9° | 65.0° |
H9A | C9 | C10 | H10 | 161.1° | 175.1° |
H10 | C10 | C11 | H11 | 25.5° | 59.9° |
H10 | C10 | C11 | H11A | 94.5° | 179.9° |
H10 | C10 | C15 | H15 | 151.4° | 180.0° |
H10 | C10 | C15 | H15A | 31.4° | 60.0° |
H11 | C11 | C12 | H12 | 53.0° | 60.0° |
H11 | C11 | C12 | H12A | 173.0° | 60.0° |
H11A | C11 | C12 | H12 | 67.0° | 180.0° |
H11A | C11 | C12 | H12A | 53.0° | 60.0° |
H12 | C12 | C13 | H13 | 15.8° | 60.0° |
H12 | C12 | C13 | H13A | 104.2° | 180.0° |
H12A | C12 | C13 | H13 | 135.8° | 60.0° |
H12A | C12 | C13 | H13A | 15.8° | 60.0° |
H13 | C13 | C14 | H14 | 41.4° | 60.0° |
H13 | C13 | C14 | H14A | 78.5° | 60.0° |
H13A | C13 | C14 | H14 | 161.5° | 180.0° |
H13A | C13 | C14 | H14A | 41.5° | 60.0° |
H14 | C14 | C15 | H15 | 173.7° | NaN° |
H14 | C14 | C15 | H15A | 66.3° | 60.0° |
H14A | C14 | C15 | H15 | 66.4° | 60.0° |
H14A | C14 | C15 | H15A | 53.6° | 60.0° |
HN17 | N17 | C18 | H18 | 76.8° | 119.9° |
HN17 | N17 | C18 | H18A | 163.2° | 120.1° |
H20 | C20 | C21 | H21 | 0.1° | 0.0° |
H21 | C21 | C22 | H22 | 0.0° | 0.0° |
H22 | C22 | C23 | H23 | 0.1° | 0.0° |