5PS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
F1 | C17 | sing | 1.35Å | 1.34Å | |
N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
O1 | C8 | doub | 1.22Å | 1.21Å | |
F2 | C20 | sing | 1.35Å | 1.33Å | |
N2 | C5 | sing | 1.40Å | 1.34Å | |
N2 | C6 | sing | 1.35Å | 1.34Å | |
O2 | C6 | doub | 1.21Å | 1.21Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
N3 | C8 | sing | 1.35Å | 1.32Å | |
N3 | C7 | sing | 1.46Å | 1.47Å | |
C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
N4 | C23 | sing | 1.37Å | 1.34Å | Aromatic |
N4 | C24 | sing | 1.38Å | 1.33Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.50Å | |
C8 | C9 | sing | 1.47Å | 1.48Å | |
C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
C9 | C20 | sing | 1.40Å | 1.47Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.48Å | 1.48Å | |
C12 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
C21 | C22 | sing | 1.51Å | 1.50Å | |
C21 | C7 | sing | 1.53Å | 1.52Å | |
C22 | C23 | doub | 1.34Å | 1.39Å | Aromatic |
C22 | C29 | sing | 1.46Å | 1.45Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | C29 | sing | 1.41Å | 1.46Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | C28 | sing | 1.37Å | 1.39Å | Aromatic |
C28 | C29 | doub | 1.40Å | 1.37Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
N2 | HA | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
N3 | HB | sing | 0.97Å | 1.00Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
N4 | HC | sing | 0.97Å | 1.00Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | 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) |
C2 | C1 | C5 | 120.3° | 119.1° |
C1 | C2 | N1 | 121.3° | 120.9° |
C2 | C1 | H1 | 119.8° | 120.5° |
C1 | C2 | H2 | 119.3° | 119.5° |
C1 | C5 | N2 | 117.2° | 120.9° |
C1 | C5 | C4 | 117.6° | 118.3° |
C5 | C1 | H1 | 119.9° | 120.4° |
F1 | C17 | C16 | 118.2° | 120.0° |
F1 | C17 | C18 | 121.0° | 119.9° |
C2 | N1 | C3 | 120.0° | 121.9° |
N1 | C2 | H2 | 119.3° | 119.6° |
N1 | C3 | C4 | 121.0° | 120.9° |
N1 | C3 | H3 | 119.5° | 119.6° |
O1 | C8 | N3 | 122.3° | 120.0° |
O1 | C8 | C9 | 115.3° | 120.0° |
F2 | C20 | C9 | 120.6° | 120.1° |
F2 | C20 | C19 | 119.6° | 120.0° |
C5 | N2 | C6 | 120.7° | 120.0° |
N2 | C5 | C4 | 124.7° | 120.8° |
C5 | N2 | HA | 119.7° | 119.9° |
N2 | C6 | O2 | 125.6° | 120.0° |
N2 | C6 | C7 | 118.0° | 120.0° |
C6 | N2 | HA | 119.7° | 120.1° |
O2 | C6 | C7 | 116.4° | 120.0° |
C3 | C4 | C5 | 119.7° | 119.0° |
C4 | C3 | H3 | 119.5° | 119.5° |
C3 | C4 | H4 | 120.1° | 120.5° |
C8 | N3 | C7 | 119.3° | 120.0° |
N3 | C8 | C9 | 122.4° | 120.0° |
C8 | N3 | HB | 120.4° | 120.0° |
N3 | C7 | C6 | 112.5° | 109.5° |
N3 | C7 | C21 | 111.1° | 109.5° |
C7 | N3 | HB | 120.3° | 120.0° |
N3 | C7 | H7 | 107.9° | 109.5° |
C5 | C4 | H4 | 120.2° | 120.5° |
C23 | N4 | C24 | 112.1° | 109.9° |
N4 | C23 | C22 | 109.9° | 110.0° |
C23 | N4 | HC | 123.9° | 125.0° |
N4 | C23 | H23 | 125.1° | 125.0° |
N4 | C24 | C25 | 135.2° | 133.5° |
N4 | C24 | C29 | 107.0° | 107.1° |
C24 | N4 | HC | 123.9° | 125.1° |
C6 | C7 | C21 | 110.3° | 109.4° |
C6 | C7 | H7 | 107.5° | 109.5° |
C8 | C9 | C10 | 119.3° | 120.1° |
C8 | C9 | C20 | 120.9° | 120.0° |
C10 | C9 | C20 | 119.7° | 119.9° |
C9 | C10 | C11 | 118.9° | 120.0° |
C9 | C10 | H10 | 120.5° | 120.0° |
C9 | C20 | C19 | 119.8° | 119.9° |
C10 | C11 | C12 | 121.2° | 120.1° |
C11 | C10 | H10 | 120.6° | 119.9° |
C10 | C11 | H11 | 119.4° | 120.0° |
C11 | C12 | C13 | 120.9° | 120.0° |
C11 | C12 | C19 | 121.3° | 120.1° |
C12 | C11 | H11 | 119.4° | 119.9° |
C13 | C12 | C19 | 117.8° | 119.9° |
C12 | C13 | C14 | 119.1° | 120.1° |
C12 | C13 | C18 | 121.0° | 120.1° |
C12 | C19 | C20 | 119.1° | 120.0° |
C12 | C19 | H19 | 120.4° | 120.0° |
C14 | C13 | C18 | 119.9° | 119.8° |
C13 | C14 | C15 | 120.1° | 119.9° |
C13 | C14 | H14 | 120.0° | 120.0° |
C13 | C18 | C17 | 119.4° | 119.8° |
C13 | C18 | H18 | 120.3° | 120.0° |
C14 | C15 | C16 | 120.3° | 120.1° |
C15 | C14 | H14 | 119.9° | 120.1° |
C14 | C15 | H15 | 119.8° | 119.9° |
C15 | C16 | C17 | 119.4° | 120.3° |
C16 | C15 | H15 | 119.8° | 120.0° |
C15 | C16 | H16 | 120.3° | 119.9° |
C16 | C17 | C18 | 120.9° | 120.1° |
C17 | C16 | H16 | 120.3° | 119.9° |
C17 | C18 | H18 | 120.3° | 120.1° |
C20 | C19 | H19 | 120.5° | 120.0° |
C22 | C21 | C7 | 105.7° | 109.4° |
C21 | C22 | C23 | 128.9° | 126.5° |
C21 | C22 | C29 | 125.3° | 126.5° |
C22 | C21 | H211 | 110.4° | 109.5° |
C22 | C21 | H212 | 110.4° | 109.5° |
C21 | C7 | H7 | 107.3° | 109.5° |
C7 | C21 | H211 | 110.4° | 109.5° |
C7 | C21 | H212 | 110.4° | 109.5° |
C23 | C22 | C29 | 105.8° | 107.0° |
C22 | C23 | H23 | 125.1° | 125.0° |
C22 | C29 | C24 | 105.2° | 106.1° |
C22 | C29 | C28 | 132.1° | 134.0° |
C25 | C24 | C29 | 117.8° | 119.3° |
C24 | C25 | C26 | 119.0° | 119.8° |
C24 | C25 | H25 | 120.5° | 120.2° |
C24 | C29 | C28 | 122.8° | 119.9° |
C25 | C26 | C27 | 121.9° | 120.6° |
C26 | C25 | H25 | 120.5° | 120.0° |
C25 | C26 | H26 | 119.1° | 119.7° |
C26 | C27 | C28 | 121.3° | 120.5° |
C27 | C26 | H26 | 119.1° | 119.6° |
C26 | C27 | H27 | 119.4° | 119.8° |
C27 | C28 | C29 | 117.3° | 119.8° |
C28 | C27 | H27 | 119.4° | 119.7° |
C27 | C28 | H28 | 121.3° | 120.1° |
C29 | C28 | H28 | 121.4° | 120.1° |
H211 | C21 | H212 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C5 | H1 | 180.0° | 179.8° |
C1 | C2 | N1 | H2 | 180.0° | 180.0° |
C1 | C2 | N1 | C3 | 0.2° | 0.0° |
C2 | C1 | C5 | N2 | 174.2° | 179.9° |
C2 | C1 | C5 | C4 | 2.2° | 0.0° |
C5 | C1 | C2 | N1 | 1.4° | 0.0° |
C1 | C5 | N2 | C4 | 171.3° | 180.0° |
C1 | C5 | N2 | C6 | 141.7° | 147.5° |
C1 | C5 | C4 | C3 | 2.0° | 0.0° |
C5 | C1 | C2 | H2 | 178.7° | 180.0° |
C1 | C5 | N2 | HA | 38.3° | 32.5° |
C1 | C5 | C4 | H4 | 178.0° | 180.0° |
F1 | C17 | C18 | C13 | 179.8° | 179.7° |
F1 | C17 | C16 | C15 | 179.7° | 180.0° |
F1 | C17 | C16 | C18 | 179.9° | 179.7° |
F1 | C17 | C18 | H18 | 0.2° | 0.1° |
F1 | C17 | C16 | H16 | 0.3° | 0.0° |
C2 | N1 | C3 | C4 | 0.0° | 0.0° |
N1 | C2 | C1 | H1 | 178.7° | 179.7° |
C2 | N1 | C3 | H3 | 179.9° | 180.0° |
N1 | C3 | C4 | H3 | 180.0° | 179.9° |
N1 | C3 | C4 | C5 | 1.0° | 0.0° |
C3 | N1 | C2 | H2 | 179.8° | 180.0° |
N1 | C3 | C4 | H4 | 179.1° | 179.9° |
O1 | C8 | N3 | C9 | 179.6° | 179.9° |
O1 | C8 | N3 | C7 | 0.1° | 0.0° |
O1 | C8 | C9 | C10 | 51.2° | 180.0° |
O1 | C8 | C9 | C20 | 126.1° | 0.3° |
O1 | C8 | N3 | HB | 179.8° | 180.0° |
F2 | C20 | C9 | C8 | 2.2° | 0.0° |
F2 | C20 | C9 | C10 | 179.5° | 179.8° |
F2 | C20 | C9 | C19 | 179.1° | 179.7° |
F2 | C20 | C19 | C12 | 179.7° | 179.8° |
F2 | C20 | C19 | H19 | 0.3° | 0.0° |
C5 | N2 | C6 | HA | 180.0° | 180.0° |
C5 | N2 | C6 | O2 | 6.7° | 5.3° |
N2 | C5 | C4 | C3 | 173.3° | 180.0° |
C5 | N2 | C6 | C7 | 171.0° | 174.8° |
N2 | C5 | C1 | H1 | 5.9° | 0.3° |
N2 | C5 | C4 | H4 | 6.7° | 0.0° |
N2 | C6 | O2 | C7 | 177.8° | 180.0° |
N2 | C6 | C7 | N3 | 22.0° | 180.0° |
C6 | N2 | C5 | C4 | 29.6° | 32.5° |
N2 | C6 | C7 | C21 | 102.7° | 60.0° |
N2 | C6 | C7 | H7 | 140.7° | 60.0° |
O2 | C6 | C7 | N3 | 160.0° | 0.0° |
O2 | C6 | C7 | C21 | 75.2° | 120.0° |
O2 | C6 | N2 | HA | 173.3° | 174.7° |
O2 | C6 | C7 | H7 | 41.4° | 120.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C8 | N3 | C7 | HB | 180.0° | 180.0° |
C8 | N3 | C7 | C6 | 116.2° | 85.0° |
N3 | C8 | C9 | C10 | 129.1° | 0.0° |
N3 | C8 | C9 | C20 | 53.5° | 179.8° |
C8 | N3 | C7 | C21 | 119.5° | 155.0° |
C8 | N3 | C7 | H7 | 2.2° | 35.0° |
N3 | C7 | C6 | C21 | 124.8° | 120.0° |
N3 | C7 | C6 | H7 | 118.6° | 120.0° |
C7 | N3 | C8 | C9 | 179.5° | 180.0° |
N3 | C7 | C21 | C22 | 61.8° | 65.0° |
N3 | C7 | C21 | H7 | 117.7° | 120.0° |
N3 | C7 | C21 | H211 | 178.8° | 55.0° |
N3 | C7 | C21 | H212 | 57.6° | 175.0° |
C4 | C5 | C1 | H1 | 177.8° | 179.7° |
C5 | C4 | C3 | H3 | 179.0° | 180.0° |
C4 | C5 | N2 | HA | 150.3° | 147.5° |
C23 | N4 | C24 | HC | 180.0° | 179.8° |
N4 | C23 | C22 | C21 | 178.3° | 180.0° |
N4 | C23 | C22 | H23 | 180.0° | 180.0° |
N4 | C23 | C22 | C29 | 0.6° | 0.0° |
C23 | N4 | C24 | C25 | 179.3° | 180.0° |
C23 | N4 | C24 | C29 | 0.0° | 0.0° |
C24 | N4 | C23 | C22 | 0.4° | 0.0° |
N4 | C24 | C29 | C22 | 0.4° | 0.0° |
N4 | C24 | C25 | C29 | 179.2° | 180.0° |
N4 | C24 | C25 | C26 | 179.4° | 180.0° |
N4 | C24 | C29 | C28 | 179.1° | 180.0° |
C24 | N4 | C23 | H23 | 179.6° | 180.0° |
N4 | C24 | C25 | H25 | 0.6° | 0.0° |
C6 | C7 | C21 | C22 | 63.8° | 175.0° |
C6 | C7 | C21 | H7 | 116.8° | 120.0° |
C7 | C6 | N2 | HA | 9.0° | 5.3° |
C6 | C7 | N3 | HB | 63.8° | 95.0° |
C6 | C7 | C21 | H211 | 55.6° | 65.0° |
C6 | C7 | C21 | H212 | 176.8° | 55.0° |
C8 | C9 | C10 | C20 | 177.4° | 179.7° |
C8 | C9 | C10 | C11 | 178.6° | 180.0° |
C8 | C9 | C20 | C19 | 178.7° | 179.8° |
C9 | C8 | N3 | HB | 0.5° | 0.0° |
C8 | C9 | C10 | H10 | 1.5° | 0.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.9° | 0.0° |
C10 | C9 | C20 | C19 | 1.4° | 0.5° |
C9 | C10 | C11 | H11 | 179.1° | 180.0° |
C20 | C9 | C10 | C11 | 1.2° | 0.3° |
C9 | C20 | C19 | C12 | 1.2° | 0.4° |
C20 | C9 | C10 | H10 | 178.8° | 179.7° |
C9 | C20 | C19 | H19 | 178.8° | 179.7° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 179.2° | 180.0° |
C10 | C11 | C12 | C19 | 0.7° | 0.0° |
C11 | C12 | C13 | C19 | 178.6° | 180.0° |
C11 | C12 | C13 | C14 | 33.2° | 180.0° |
C11 | C12 | C13 | C18 | 148.0° | 0.3° |
C11 | C12 | C19 | C20 | 0.8° | 0.2° |
C12 | C11 | C10 | H10 | 179.2° | 180.0° |
C11 | C12 | C19 | H19 | 179.2° | 180.0° |
C12 | C13 | C14 | C18 | 178.8° | 179.7° |
C12 | C13 | C14 | C15 | 179.7° | 180.0° |
C12 | C13 | C18 | C17 | 179.2° | 179.7° |
C13 | C12 | C19 | C20 | 179.4° | 179.8° |
C13 | C12 | C11 | H11 | 0.8° | 0.0° |
C13 | C12 | C19 | H19 | 0.6° | 0.0° |
C12 | C13 | C14 | H14 | 0.4° | 0.1° |
C12 | C13 | C18 | H18 | 0.8° | 0.0° |
C19 | C12 | C13 | C14 | 145.4° | 0.1° |
C19 | C12 | C13 | C18 | 33.4° | 179.7° |
C12 | C19 | C20 | H19 | 180.0° | 179.8° |
C19 | C12 | C11 | H11 | 179.3° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.8° | 0.0° |
C14 | C13 | C18 | C17 | 0.5° | 0.6° |
C14 | C13 | C18 | H18 | 179.5° | 179.7° |
C13 | C14 | C15 | H15 | 179.2° | 180.0° |
C18 | C13 | C14 | C15 | 0.9° | 0.3° |
C13 | C18 | C17 | C16 | 0.1° | 0.6° |
C13 | C18 | C17 | H18 | 180.0° | 179.7° |
C18 | C13 | C14 | H14 | 179.1° | 179.8° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.3° | 0.0° |
C14 | C15 | C16 | H16 | 179.7° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.2° | 0.3° |
C16 | C15 | C14 | H14 | 179.2° | 179.9° |
C16 | C17 | C18 | H18 | 179.9° | 179.7° |
C17 | C16 | C15 | H15 | 179.7° | 180.0° |
C18 | C17 | C16 | H16 | 179.8° | 179.7° |
C22 | C21 | C7 | H211 | 119.4° | 120.0° |
C22 | C21 | C7 | H212 | 119.4° | 120.0° |
C21 | C22 | C23 | C29 | 177.8° | 180.0° |
C21 | C22 | C29 | C24 | 178.4° | 180.0° |
C21 | C22 | C29 | C28 | 1.0° | 0.1° |
C22 | C21 | C7 | H7 | 179.5° | 55.0° |
C21 | C22 | C23 | H23 | 1.7° | 0.0° |
C22 | C21 | H211 | H212 | 121.8° | 120.0° |
C7 | C21 | C22 | C23 | 90.5° | 95.0° |
C7 | C21 | C22 | C29 | 86.9° | 85.0° |
C21 | C7 | N3 | HB | 60.5° | 25.0° |
C7 | C21 | H211 | H212 | 121.7° | 120.0° |
C23 | C22 | C29 | C24 | 0.6° | 0.0° |
C23 | C22 | C29 | C28 | 178.9° | 180.0° |
C22 | C23 | N4 | HC | 179.7° | 179.8° |
C23 | C22 | C21 | H211 | 150.2° | 25.0° |
C23 | C22 | C21 | H212 | 28.9° | 145.0° |
C22 | C29 | C24 | C25 | 179.8° | 180.0° |
C22 | C29 | C24 | C28 | 179.5° | 180.0° |
C22 | C29 | C28 | C27 | 179.8° | 180.0° |
C29 | C22 | C23 | H23 | 179.4° | 180.0° |
C29 | C22 | C21 | H211 | 32.5° | 155.0° |
C29 | C22 | C21 | H212 | 153.7° | 35.0° |
C22 | C29 | C28 | H28 | 0.2° | 0.0° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 0.5° | 0.0° |
C25 | C24 | C29 | C28 | 0.3° | 0.0° |
C25 | C24 | N4 | HC | 0.7° | 0.2° |
C24 | C25 | C26 | H26 | 179.5° | 180.0° |
C29 | C24 | C25 | C26 | 0.1° | 0.0° |
C24 | C29 | C28 | C27 | 0.4° | 0.0° |
C29 | C24 | N4 | HC | 180.0° | 179.8° |
C29 | C24 | C25 | H25 | 179.9° | 180.0° |
C24 | C29 | C28 | H28 | 179.6° | 180.0° |
C25 | C26 | C27 | H26 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 0.4° | 0.0° |
C25 | C26 | C27 | H27 | 179.6° | 179.9° |
C26 | C27 | C28 | H27 | 180.0° | 179.9° |
C26 | C27 | C28 | C29 | 0.1° | 0.0° |
C27 | C26 | C25 | H25 | 179.5° | 180.0° |
C26 | C27 | C28 | H28 | 179.9° | 180.0° |
C27 | C28 | C29 | H28 | 180.0° | 180.0° |
C28 | C27 | C26 | H26 | 179.6° | 180.0° |
C29 | C28 | C27 | H27 | 179.9° | 179.9° |
H1 | C1 | C2 | H2 | 1.3° | 0.2° |
H3 | C3 | C4 | H4 | 1.0° | 0.0° |
HB | N3 | C7 | H7 | 177.8° | 145.0° |
H7 | C7 | C21 | H211 | 61.2° | 175.0° |
H7 | C7 | C21 | H212 | 60.0° | 65.0° |
HC | N4 | C23 | H23 | 0.4° | 0.2° |
H10 | C10 | C11 | H11 | 0.9° | 0.0° |
H14 | C14 | C15 | H15 | 0.8° | 0.1° |
H15 | C15 | C16 | H16 | 0.3° | 0.0° |
H25 | C25 | C26 | H26 | 0.4° | 0.0° |
H26 | C26 | C27 | H27 | 0.4° | 0.1° |
H27 | C27 | C28 | H28 | 0.1° | 0.0° |