RPZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
C16 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
C17 | C22 | sing | 1.42Å | 1.43Å | Aromatic |
N3 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
C20 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
C22 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
C22 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | N2 | sing | 1.47Å | 1.47Å | |
C12 | C11 | sing | 1.55Å | 1.53Å | |
C14 | N2 | sing | 1.40Å | 1.44Å | |
N2 | C13 | sing | 1.35Å | 1.37Å | |
C11 | C10 | sing | 1.54Å | 1.55Å | |
C13 | C10 | sing | 1.51Å | 1.54Å | |
C13 | O1 | doub | 1.21Å | 1.22Å | |
C10 | C23 | sing | 1.52Å | 1.55Å | |
C10 | C9 | sing | 1.50Å | 1.54Å | |
C23 | N1 | sing | 1.47Å | 1.46Å | |
O | C1 | doub | 1.21Å | 1.23Å | |
C | N | sing | 1.47Å | 1.45Å | |
C1 | N | sing | 1.35Å | 1.33Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
N1 | C2 | sing | 1.47Å | 1.46Å | |
N1 | C3 | sing | 1.47Å | 1.47Å | |
CL | C7 | sing | 1.74Å | 1.74Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.51Å | 1.51Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H15 | sing | 1.09Å | 1.10Å | |
C3 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C2 | H19 | sing | 1.09Å | 1.10Å | |
C2 | H20 | sing | 1.09Å | 1.10Å | |
N | H21 | sing | 0.97Å | 1.00Å | |
C | H22 | sing | 1.09Å | 1.10Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
C | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C18 | C17 | 120.6° | 119.5° |
C18 | C19 | C20 | 120.6° | 121.1° |
C18 | C19 | H8 | 119.7° | 119.5° |
C19 | C18 | H9 | 119.7° | 120.2° |
C18 | C17 | C16 | 123.1° | 122.0° |
C18 | C17 | C22 | 119.1° | 119.3° |
C17 | C18 | H9 | 119.7° | 120.3° |
C19 | C20 | C21 | 120.8° | 121.0° |
C19 | C20 | H6 | 119.6° | 119.5° |
C20 | C19 | H8 | 119.7° | 119.5° |
C17 | C16 | N3 | 124.0° | 120.1° |
C16 | C17 | C22 | 117.9° | 118.7° |
C17 | C16 | H10 | 118.0° | 119.9° |
C16 | N3 | C15 | 117.4° | 122.9° |
N3 | C16 | H10 | 118.0° | 119.9° |
C17 | C22 | C21 | 118.0° | 119.6° |
C17 | C22 | C14 | 118.0° | 118.2° |
N3 | C15 | C14 | 125.6° | 121.6° |
N3 | C15 | H5 | 117.2° | 119.2° |
C20 | C21 | C22 | 121.0° | 119.5° |
C21 | C20 | H6 | 119.6° | 119.6° |
C20 | C21 | H7 | 119.5° | 120.2° |
C21 | C22 | C14 | 124.0° | 122.2° |
C22 | C21 | H7 | 119.5° | 120.2° |
C22 | C14 | C15 | 117.2° | 118.4° |
C22 | C14 | N2 | 121.7° | 120.8° |
C15 | C14 | N2 | 121.1° | 120.8° |
C14 | C15 | H5 | 117.2° | 119.2° |
N2 | C12 | C11 | 103.5° | 105.5° |
C12 | N2 | C14 | 121.6° | 124.4° |
C12 | N2 | C13 | 112.6° | 111.3° |
N2 | C12 | H11 | 111.0° | 110.2° |
N2 | C12 | H12 | 110.9° | 110.2° |
C12 | C11 | C10 | 103.6° | 101.7° |
C11 | C12 | H11 | 110.9° | 110.2° |
C11 | C12 | H12 | 110.9° | 110.3° |
C12 | C11 | H13 | 110.9° | 110.9° |
C12 | C11 | H14 | 110.9° | 111.1° |
C14 | N2 | C13 | 125.8° | 124.3° |
N2 | C13 | C10 | 108.3° | 109.9° |
N2 | C13 | O1 | 125.7° | 125.0° |
C11 | C10 | C13 | 102.2° | 104.7° |
C11 | C10 | C23 | 111.8° | 110.0° |
C11 | C10 | C9 | 113.3° | 110.0° |
C10 | C11 | H13 | 110.9° | 111.0° |
C10 | C11 | H14 | 110.9° | 111.0° |
C10 | C13 | O1 | 126.1° | 125.0° |
C13 | C10 | C23 | 107.4° | 110.6° |
C13 | C10 | C9 | 112.4° | 110.5° |
C23 | C10 | C9 | 109.5° | 111.0° |
C10 | C23 | N1 | 109.7° | 108.6° |
C10 | C23 | H17 | 109.4° | 109.6° |
C10 | C23 | H18 | 109.4° | 109.6° |
C10 | C9 | C8 | 120.4° | 118.8° |
C10 | C9 | C4 | 119.6° | 121.4° |
C23 | N1 | C2 | 118.6° | 111.0° |
C23 | N1 | C3 | 110.8° | 110.3° |
N1 | C23 | H17 | 109.4° | 109.7° |
N1 | C23 | H18 | 109.4° | 109.5° |
O | C1 | N | 122.6° | 120.0° |
O | C1 | C2 | 120.5° | 120.0° |
C | N | C1 | 122.4° | 120.0° |
C | N | H21 | 118.8° | 120.0° |
N | C | H22 | 109.5° | 109.5° |
N | C | H23 | 109.5° | 109.5° |
N | C | H24 | 109.5° | 109.4° |
N | C1 | C2 | 116.9° | 120.0° |
C1 | N | H21 | 118.8° | 120.0° |
C1 | C2 | N1 | 113.4° | 109.5° |
C1 | C2 | H19 | 108.4° | 109.5° |
C1 | C2 | H20 | 108.5° | 109.5° |
C9 | C8 | C7 | 119.2° | 120.4° |
C8 | C9 | C4 | 119.7° | 119.8° |
C9 | C8 | H4 | 120.4° | 119.8° |
C8 | C7 | CL | 118.9° | 120.1° |
C8 | C7 | C6 | 121.8° | 119.8° |
C7 | C8 | H4 | 120.4° | 119.8° |
C9 | C4 | C3 | 121.8° | 121.7° |
C9 | C4 | C5 | 119.1° | 119.8° |
C2 | N1 | C3 | 112.7° | 111.0° |
N1 | C2 | H19 | 108.5° | 109.5° |
N1 | C2 | H20 | 108.5° | 109.5° |
N1 | C3 | C4 | 112.3° | 110.6° |
N1 | C3 | H15 | 108.8° | 109.3° |
N1 | C3 | H16 | 108.7° | 109.2° |
CL | C7 | C6 | 119.2° | 120.1° |
C7 | C6 | C5 | 119.0° | 119.9° |
C7 | C6 | H3 | 120.5° | 120.0° |
C3 | C4 | C5 | 119.1° | 118.5° |
C4 | C3 | H15 | 108.8° | 109.2° |
C4 | C3 | H16 | 108.8° | 109.2° |
C4 | C5 | C6 | 121.0° | 120.4° |
C4 | C5 | H2 | 119.5° | 119.8° |
C6 | C5 | H2 | 119.5° | 119.8° |
C5 | C6 | H3 | 120.5° | 120.1° |
H11 | C12 | H12 | 109.5° | 110.3° |
H13 | C11 | H14 | 109.4° | 110.9° |
H15 | C3 | H16 | 109.4° | 109.2° |
H17 | C23 | H18 | 109.5° | 109.8° |
H19 | C2 | H20 | 109.5° | 109.5° |
H22 | C | H23 | 109.5° | 109.5° |
H22 | C | H24 | 109.4° | 109.4° |
H23 | C | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C18 | C17 | H9 | 180.0° | 179.9° |
C18 | C19 | C20 | H8 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 179.1° | 179.9° |
C19 | C18 | C17 | C22 | 0.7° | 0.1° |
C18 | C19 | C20 | C21 | 1.1° | 0.2° |
C18 | C19 | C20 | H6 | 179.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.6° | 0.1° |
C18 | C17 | C16 | C22 | 178.5° | 180.0° |
C18 | C17 | C16 | N3 | 178.1° | 180.0° |
C18 | C17 | C22 | C21 | 1.5° | 0.0° |
C18 | C17 | C22 | C14 | 176.9° | 180.0° |
C17 | C18 | C19 | H8 | 179.4° | 180.0° |
C18 | C17 | C16 | H10 | 1.9° | 0.0° |
C19 | C20 | C21 | H6 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 0.2° | 0.1° |
C19 | C20 | C21 | H7 | 179.8° | 180.0° |
C20 | C19 | C18 | H9 | 179.4° | 180.0° |
C17 | C16 | N3 | H10 | 180.0° | 180.0° |
C17 | C16 | N3 | C15 | 0.4° | 0.0° |
C16 | C17 | C22 | C21 | 179.9° | 180.0° |
C16 | C17 | C22 | C14 | 1.6° | 0.0° |
C16 | C17 | C18 | H9 | 0.8° | 0.1° |
N3 | C16 | C17 | C22 | 0.4° | 0.0° |
C16 | N3 | C15 | C14 | 0.2° | 0.0° |
C16 | N3 | C15 | H5 | 179.8° | 180.0° |
C17 | C22 | C21 | C20 | 1.1° | 0.1° |
C17 | C22 | C21 | C14 | 178.3° | 180.0° |
C17 | C22 | C14 | C15 | 2.1° | 0.0° |
C17 | C22 | C14 | N2 | 174.5° | 179.9° |
C17 | C22 | C21 | H7 | 178.9° | 179.9° |
C22 | C17 | C18 | H9 | 179.3° | 179.9° |
C22 | C17 | C16 | H10 | 179.6° | 180.0° |
N3 | C15 | C14 | C22 | 1.5° | 0.0° |
N3 | C15 | C14 | H5 | 180.0° | 179.9° |
N3 | C15 | C14 | N2 | 175.1° | 179.9° |
C15 | N3 | C16 | H10 | 179.6° | 180.0° |
C20 | C21 | C22 | H7 | 180.0° | 179.9° |
C20 | C21 | C22 | C14 | 177.2° | 179.9° |
C21 | C20 | C19 | H8 | 179.0° | 179.9° |
C21 | C22 | C14 | C15 | 179.6° | 180.0° |
C21 | C22 | C14 | N2 | 3.8° | 0.1° |
C22 | C21 | C20 | H6 | 179.9° | 179.9° |
C22 | C14 | C15 | N2 | 176.6° | 179.9° |
C22 | C14 | N2 | C12 | 92.9° | 89.9° |
C22 | C14 | N2 | C13 | 87.2° | 90.1° |
C22 | C14 | C15 | H5 | 178.5° | 179.9° |
C14 | C22 | C21 | H7 | 2.8° | 0.0° |
C15 | C14 | N2 | C12 | 90.7° | 90.0° |
C15 | C14 | N2 | C13 | 89.2° | 90.0° |
N2 | C12 | C11 | H11 | 119.1° | 119.0° |
N2 | C12 | C11 | H12 | 119.0° | 119.0° |
C12 | N2 | C14 | C13 | 179.9° | 180.0° |
N2 | C12 | C11 | C10 | 29.2° | 25.0° |
C12 | N2 | C13 | C10 | 1.8° | 0.7° |
C12 | N2 | C13 | O1 | 178.8° | 179.3° |
N2 | C12 | H11 | H12 | 122.8° | 121.9° |
N2 | C12 | C11 | H13 | 148.3° | 143.1° |
N2 | C12 | C11 | H14 | 89.9° | 93.1° |
C11 | C12 | N2 | C14 | 162.2° | 163.0° |
C11 | C12 | N2 | C13 | 17.7° | 17.0° |
C12 | C11 | C10 | H13 | 119.1° | 118.0° |
C12 | C11 | C10 | H14 | 119.1° | 118.2° |
C12 | C11 | C10 | C13 | 29.9° | 24.4° |
C12 | C11 | C10 | C23 | 84.7° | 143.2° |
C12 | C11 | C10 | C9 | 151.0° | 94.3° |
C11 | C12 | H11 | H12 | 122.8° | 122.0° |
C12 | C11 | H13 | H14 | 122.7° | 123.9° |
C14 | N2 | C13 | C10 | 178.3° | 179.3° |
C14 | N2 | C13 | O1 | 1.1° | 0.7° |
N2 | C14 | C15 | H5 | 4.9° | 0.0° |
C14 | N2 | C12 | H11 | 78.7° | 44.0° |
C14 | N2 | C12 | H12 | 43.2° | 77.9° |
N2 | C13 | C10 | C11 | 20.2° | 15.8° |
N2 | C13 | C10 | O1 | 179.4° | 180.0° |
N2 | C13 | C10 | C23 | 97.6° | 134.2° |
N2 | C13 | C10 | C9 | 141.9° | 102.5° |
C13 | N2 | C12 | H11 | 101.4° | 135.9° |
C13 | N2 | C12 | H12 | 136.7° | 102.1° |
C11 | C10 | C13 | C23 | 117.8° | 118.4° |
C11 | C10 | C13 | C9 | 121.7° | 118.3° |
C11 | C10 | C13 | O1 | 160.5° | 164.2° |
C11 | C10 | C23 | C9 | 126.4° | 121.9° |
C11 | C10 | C23 | N1 | 179.9° | 171.0° |
C11 | C10 | C9 | C8 | 35.3° | 42.2° |
C11 | C10 | C9 | C4 | 151.6° | 137.8° |
C10 | C11 | C12 | H11 | 89.9° | 144.0° |
C10 | C11 | C12 | H12 | 148.2° | 94.0° |
C10 | C11 | H13 | H14 | 122.7° | 123.9° |
C11 | C10 | C23 | H17 | 60.0° | 51.2° |
C11 | C10 | C23 | H18 | 59.9° | 69.4° |
C13 | C10 | C23 | C9 | 122.3° | 123.0° |
C13 | C10 | C23 | N1 | 68.7° | 73.9° |
C13 | C10 | C9 | C8 | 79.9° | 72.8° |
C13 | C10 | C9 | C4 | 93.2° | 107.1° |
C13 | C10 | C11 | H13 | 149.0° | 142.4° |
C13 | C10 | C11 | H14 | 89.2° | 93.8° |
C13 | C10 | C23 | H17 | 51.3° | 166.3° |
C13 | C10 | C23 | H18 | 171.3° | 45.7° |
O1 | C13 | C10 | C23 | 81.8° | 45.8° |
O1 | C13 | C10 | C9 | 38.7° | 77.5° |
C10 | C23 | N1 | H17 | 120.0° | 119.8° |
C10 | C23 | N1 | H18 | 120.0° | 119.7° |
C23 | C10 | C9 | C8 | 160.9° | 164.1° |
C23 | C10 | C9 | C4 | 26.1° | 15.9° |
C10 | C23 | N1 | C2 | 159.1° | 166.3° |
C10 | C23 | N1 | C3 | 68.4° | 70.3° |
C23 | C10 | C11 | H13 | 34.4° | 98.8° |
C23 | C10 | C11 | H14 | 156.2° | 25.0° |
C10 | C23 | H17 | H18 | 119.9° | 120.5° |
C9 | C10 | C23 | N1 | 53.6° | 49.1° |
C10 | C9 | C8 | C4 | 173.0° | 179.9° |
C10 | C9 | C8 | C7 | 167.8° | 179.7° |
C10 | C9 | C4 | C3 | 11.6° | 0.4° |
C10 | C9 | C4 | C5 | 169.4° | 179.6° |
C10 | C9 | C8 | H4 | 12.2° | 0.2° |
C9 | C10 | C11 | H13 | 89.9° | 23.7° |
C9 | C10 | C11 | H14 | 32.0° | 147.5° |
C9 | C10 | C23 | H17 | 173.6° | 70.7° |
C9 | C10 | C23 | H18 | 66.4° | 168.7° |
C23 | N1 | C2 | C1 | 98.2° | 170.9° |
C23 | N1 | C2 | C3 | 131.7° | 123.1° |
C23 | N1 | C3 | C4 | 50.8° | 53.0° |
C23 | N1 | C3 | H15 | 171.3° | 173.3° |
C23 | N1 | C3 | H16 | 69.6° | 67.3° |
N1 | C23 | H17 | H18 | 119.9° | 120.4° |
C23 | N1 | C2 | H19 | 141.3° | 50.9° |
C23 | N1 | C2 | H20 | 22.4° | 69.1° |
O | C1 | N | C | 7.1° | 0.0° |
O | C1 | N | C2 | 178.1° | 180.0° |
O | C1 | C2 | N1 | 146.5° | 0.0° |
O | C1 | C2 | H19 | 92.9° | 120.0° |
O | C1 | C2 | H20 | 25.9° | 120.0° |
O | C1 | N | H21 | 172.9° | 180.0° |
C | N | C1 | H21 | 180.0° | 180.0° |
C | N | C1 | C2 | 171.0° | 180.0° |
N | C | H22 | H23 | 120.0° | 120.1° |
N | C | H22 | H24 | 120.0° | 119.9° |
N | C | H23 | H24 | 120.0° | 120.0° |
N | C1 | C2 | N1 | 31.6° | 180.0° |
N | C1 | C2 | H19 | 89.0° | 60.0° |
N | C1 | C2 | H20 | 152.2° | 60.0° |
C1 | N | C | H22 | 180.0° | 60.1° |
C1 | N | C | H23 | 60.0° | 60.0° |
C1 | N | C | H24 | 60.0° | 180.0° |
C1 | C2 | N1 | H19 | 120.6° | 120.0° |
C1 | C2 | N1 | H20 | 120.6° | 120.0° |
C1 | C2 | N1 | C3 | 130.1° | 66.1° |
C1 | C2 | H19 | H20 | 118.2° | 120.0° |
C2 | C1 | N | H21 | 9.0° | 0.0° |
C9 | C8 | C7 | H4 | 180.0° | 179.9° |
C9 | C8 | C7 | CL | 173.4° | 180.0° |
C9 | C8 | C7 | C6 | 3.0° | 0.0° |
C8 | C9 | C4 | C3 | 175.4° | 179.7° |
C8 | C9 | C4 | C5 | 3.7° | 0.3° |
C7 | C8 | C9 | C4 | 5.3° | 0.2° |
C8 | C7 | CL | C6 | 176.5° | 180.0° |
C8 | C7 | C6 | C5 | 0.8° | 0.1° |
C8 | C7 | C6 | H3 | 179.2° | 179.8° |
C9 | C4 | C3 | N1 | 22.7° | 18.3° |
C9 | C4 | C3 | C5 | 179.1° | 180.0° |
C9 | C4 | C5 | C6 | 0.1° | 0.2° |
C9 | C4 | C5 | H2 | 179.9° | 179.7° |
C4 | C9 | C8 | H4 | 174.8° | 179.9° |
C9 | C4 | C3 | H15 | 143.2° | 138.6° |
C9 | C4 | C3 | H16 | 97.7° | 102.0° |
C2 | N1 | C3 | C4 | 173.7° | 176.4° |
C2 | N1 | C3 | H15 | 53.2° | 63.3° |
C2 | N1 | C3 | H16 | 65.9° | 56.1° |
C2 | N1 | C23 | H17 | 39.0° | 74.0° |
C2 | N1 | C23 | H18 | 80.9° | 46.6° |
N1 | C2 | H19 | H20 | 118.2° | 120.0° |
N1 | C3 | C4 | H15 | 120.5° | 120.3° |
N1 | C3 | C4 | H16 | 120.4° | 120.3° |
N1 | C3 | C4 | C5 | 158.2° | 161.7° |
N1 | C3 | H15 | H16 | 118.7° | 119.5° |
C3 | N1 | C23 | H17 | 171.6° | 49.4° |
C3 | N1 | C23 | H18 | 51.6° | 170.0° |
C3 | N1 | C2 | H19 | 9.6° | 174.0° |
C3 | N1 | C2 | H20 | 109.3° | 53.9° |
CL | C7 | C6 | C5 | 177.2° | 179.9° |
CL | C7 | C6 | H3 | 2.8° | 0.2° |
CL | C7 | C8 | H4 | 6.6° | 0.1° |
C7 | C6 | C5 | C4 | 2.3° | 0.0° |
C7 | C6 | C5 | H3 | 180.0° | 180.0° |
C7 | C6 | C5 | H2 | 177.7° | 180.0° |
C6 | C7 | C8 | H4 | 177.0° | 179.9° |
C3 | C4 | C5 | C6 | 179.2° | 179.8° |
C3 | C4 | C5 | H2 | 0.8° | 0.3° |
C4 | C3 | H15 | H16 | 118.7° | 119.4° |
C4 | C5 | C6 | H2 | 180.0° | 179.9° |
C4 | C5 | C6 | H3 | 177.7° | 179.9° |
C5 | C4 | C3 | H15 | 37.7° | 41.4° |
C5 | C4 | C3 | H16 | 81.4° | 78.0° |
H2 | C5 | C6 | H3 | 2.4° | 0.0° |
H6 | C20 | C21 | H7 | 0.1° | 0.0° |
H6 | C20 | C19 | H8 | 1.0° | 0.0° |
H8 | C19 | C18 | H9 | 0.6° | 0.1° |
H11 | C12 | C11 | H13 | 29.2° | 97.9° |
H11 | C12 | C11 | H14 | 151.0° | 25.9° |
H12 | C12 | C11 | H13 | 92.7° | 24.1° |
H12 | C12 | C11 | H14 | 29.1° | 147.9° |
H21 | N | C | H22 | 0.0° | 119.9° |
H21 | N | C | H23 | 120.0° | 120.0° |
H21 | N | C | H24 | 120.0° | 0.0° |
H22 | C | H23 | H24 | 119.9° | 120.0° |