5ZQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | doub | 1.39Å | 1.29Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.54Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.50Å | Aromatic |
C18 | N3 | doub | 1.32Å | 1.29Å | Aromatic |
C21 | C17 | doub | 1.38Å | 1.33Å | Aromatic |
CL1 | C10 | sing | 1.74Å | 1.75Å | |
N3 | C17 | sing | 1.32Å | 1.49Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.54Å | |
C11 | C10 | doub | 1.38Å | 1.32Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.51Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.49Å | Aromatic |
C16 | N2 | sing | 1.47Å | 1.47Å | |
C12 | C7 | doub | 1.40Å | 1.32Å | Aromatic |
N2 | C15 | sing | 1.35Å | 1.45Å | |
C9 | C8 | doub | 1.38Å | 1.32Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.51Å | Aromatic |
C7 | C6 | sing | 1.48Å | 1.52Å | |
C15 | O1 | doub | 1.21Å | 1.20Å | |
C15 | C14 | sing | 1.51Å | 1.53Å | |
N1 | C6 | doub | 1.29Å | 1.44Å | |
N1 | C13 | sing | 1.46Å | 1.47Å | |
C14 | C13 | sing | 1.53Å | 1.50Å | |
C6 | C5 | sing | 1.48Å | 1.51Å | |
C13 | C23 | sing | 1.51Å | 1.50Å | |
C4 | C3 | sing | 1.51Å | 1.55Å | |
C5 | C3 | sing | 1.45Å | 1.30Å | Aromatic |
C5 | C22 | doub | 1.38Å | 1.30Å | Aromatic |
C23 | N5 | doub | 1.30Å | 1.31Å | Aromatic |
C23 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
C3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
N5 | N6 | sing | 1.29Å | 1.43Å | Aromatic |
C22 | N4 | sing | 1.40Å | 1.41Å | |
C22 | S1 | sing | 1.71Å | 1.81Å | Aromatic |
N4 | C24 | sing | 1.35Å | 1.37Å | Aromatic |
N6 | C24 | doub | 1.31Å | 1.34Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C2 | S1 | sing | 1.75Å | 1.84Å | Aromatic |
C24 | C25 | sing | 1.51Å | 1.54Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H20 | sing | 1.08Å | 1.08Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | C18 | 120.2° | 119.2° |
C19 | C20 | C21 | 119.8° | 118.5° |
C19 | C20 | H19 | 120.1° | 120.8° |
C20 | C19 | H18 | 119.9° | 120.4° |
C19 | C18 | N3 | 119.9° | 120.7° |
C19 | C18 | H17 | 120.1° | 119.6° |
C18 | C19 | H18 | 119.9° | 120.4° |
C20 | C21 | C17 | 119.5° | 119.1° |
C21 | C20 | H19 | 120.1° | 120.8° |
C20 | C21 | H20 | 120.3° | 120.5° |
C18 | N3 | C17 | 119.7° | 121.7° |
N3 | C18 | H17 | 120.1° | 119.6° |
C21 | C17 | N3 | 120.9° | 120.8° |
C21 | C17 | C16 | 120.1° | 119.6° |
C17 | C21 | H20 | 120.3° | 120.4° |
CL1 | C10 | C11 | 122.8° | 119.9° |
CL1 | C10 | C9 | 114.8° | 119.9° |
N3 | C17 | C16 | 119.0° | 119.6° |
C17 | C16 | N2 | 110.6° | 109.5° |
C17 | C16 | H16 | 109.2° | 109.5° |
C17 | C16 | H15 | 109.2° | 109.4° |
C10 | C11 | C12 | 119.1° | 120.1° |
C11 | C10 | C9 | 122.3° | 120.3° |
C10 | C11 | H9 | 120.4° | 120.0° |
C11 | C12 | C7 | 119.1° | 119.9° |
C12 | C11 | H9 | 120.5° | 119.9° |
C11 | C12 | H10 | 120.5° | 120.1° |
C10 | C9 | C8 | 118.1° | 120.1° |
C10 | C9 | H8 | 120.9° | 120.0° |
C16 | N2 | C15 | 123.5° | 120.0° |
N2 | C16 | H16 | 109.2° | 109.5° |
N2 | C16 | H15 | 109.2° | 109.5° |
C16 | N2 | H14 | 118.2° | 120.0° |
C12 | C7 | C8 | 120.2° | 119.7° |
C12 | C7 | C6 | 122.3° | 120.1° |
C7 | C12 | H10 | 120.4° | 120.0° |
N2 | C15 | O1 | 121.9° | 120.0° |
N2 | C15 | C14 | 115.2° | 120.0° |
C15 | N2 | H14 | 118.2° | 120.0° |
C9 | C8 | C7 | 121.1° | 119.9° |
C9 | C8 | H7 | 119.4° | 120.1° |
C8 | C9 | H8 | 121.0° | 119.9° |
C8 | C7 | C6 | 117.5° | 120.1° |
C7 | C8 | H7 | 119.5° | 120.0° |
C7 | C6 | N1 | 107.3° | 117.0° |
C7 | C6 | C5 | 121.1° | 117.1° |
O1 | C15 | C14 | 122.8° | 120.0° |
C15 | C14 | C13 | 108.3° | 109.4° |
C15 | C14 | H13 | 109.7° | 109.5° |
C15 | C14 | H12 | 109.8° | 109.4° |
C6 | N1 | C13 | 115.2° | 122.4° |
N1 | C6 | C5 | 122.0° | 125.9° |
N1 | C13 | C14 | 110.5° | 109.6° |
N1 | C13 | C23 | 104.8° | 109.1° |
N1 | C13 | H11 | 110.6° | 109.5° |
C14 | C13 | C23 | 110.5° | 109.5° |
C14 | C13 | H11 | 110.1° | 109.6° |
C13 | C14 | H13 | 109.8° | 109.5° |
C13 | C14 | H12 | 109.7° | 109.5° |
C6 | C5 | C3 | 121.1° | 123.4° |
C6 | C5 | C22 | 120.2° | 124.8° |
C13 | C23 | N5 | 129.8° | 127.8° |
C13 | C23 | N4 | 120.5° | 125.1° |
C23 | C13 | H11 | 110.2° | 109.5° |
C4 | C3 | C5 | 126.4° | 123.1° |
C4 | C3 | C2 | 115.2° | 123.0° |
C3 | C4 | H5 | 109.5° | 109.4° |
C3 | C4 | H6 | 109.5° | 109.5° |
C3 | C4 | H4 | 109.5° | 109.5° |
C3 | C5 | C22 | 118.7° | 111.8° |
C5 | C3 | C2 | 118.4° | 113.9° |
C5 | C22 | N4 | 135.0° | 124.1° |
C5 | C22 | S1 | 107.9° | 111.0° |
N5 | C23 | N4 | 109.5° | 107.1° |
C23 | N5 | N6 | 108.9° | 109.7° |
C23 | N4 | C22 | 122.3° | 124.5° |
C23 | N4 | C24 | 105.7° | 106.5° |
C3 | C2 | C1 | 137.7° | 124.7° |
C3 | C2 | S1 | 105.9° | 110.6° |
N5 | N6 | C24 | 104.5° | 110.0° |
N4 | C22 | S1 | 116.8° | 124.9° |
C22 | N4 | C24 | 132.0° | 129.0° |
C22 | S1 | C2 | 89.1° | 92.6° |
N4 | C24 | N6 | 111.3° | 106.7° |
N4 | C24 | C25 | 125.6° | 126.6° |
N6 | C24 | C25 | 123.1° | 126.7° |
C1 | C2 | S1 | 116.4° | 124.7° |
C2 | C1 | H3 | 109.5° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C24 | C25 | H21 | 109.5° | 109.4° |
C24 | C25 | H22 | 109.5° | 109.5° |
C24 | C25 | H23 | 109.5° | 109.5° |
H5 | C4 | H6 | 109.4° | 109.5° |
H5 | C4 | H4 | 109.5° | 109.5° |
H6 | C4 | H4 | 109.5° | 109.5° |
H3 | C1 | H1 | 109.5° | 109.5° |
H3 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.4° |
H13 | C14 | H12 | 109.5° | 109.6° |
H16 | C16 | H15 | 109.5° | 109.5° |
H21 | C25 | H22 | 109.4° | 109.5° |
H21 | C25 | H23 | 109.5° | 109.5° |
H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | C18 | H18 | 180.0° | 180.0° |
C19 | C20 | C21 | H19 | 180.0° | 180.0° |
C20 | C19 | C18 | N3 | 0.2° | 0.0° |
C19 | C20 | C21 | C17 | 0.1° | 0.0° |
C19 | C20 | C21 | H20 | 179.9° | 180.0° |
C20 | C19 | C18 | H17 | 179.8° | 179.9° |
C18 | C19 | C20 | C21 | 0.1° | 0.0° |
C19 | C18 | N3 | H17 | 180.0° | 179.9° |
C19 | C18 | N3 | C17 | 0.1° | 0.0° |
C18 | C19 | C20 | H19 | 179.9° | 180.0° |
C20 | C21 | C17 | H20 | 180.0° | 180.0° |
C20 | C21 | C17 | N3 | 0.2° | 0.0° |
C20 | C21 | C17 | C16 | 179.6° | 180.0° |
C21 | C20 | C19 | H18 | 179.9° | 180.0° |
C18 | N3 | C17 | C21 | 0.1° | 0.0° |
C18 | N3 | C17 | C16 | 179.5° | 180.0° |
N3 | C18 | C19 | H18 | 179.8° | 180.0° |
C21 | C17 | N3 | C16 | 179.4° | 179.9° |
C21 | C17 | C16 | N2 | 179.2° | 95.0° |
C17 | C21 | C20 | H19 | 179.9° | 179.9° |
C21 | C17 | C16 | H16 | 59.1° | 145.0° |
C21 | C17 | C16 | H15 | 60.6° | 25.0° |
CL1 | C10 | C11 | C9 | 176.2° | 179.4° |
CL1 | C10 | C11 | C12 | 176.5° | 179.8° |
CL1 | C10 | C9 | C8 | 176.7° | 180.0° |
CL1 | C10 | C11 | H9 | 3.5° | 0.6° |
CL1 | C10 | C9 | H8 | 3.4° | 0.7° |
N3 | C17 | C16 | N2 | 0.2° | 85.0° |
N3 | C17 | C21 | H20 | 179.8° | 179.9° |
N3 | C17 | C16 | H16 | 120.3° | 35.0° |
N3 | C17 | C16 | H15 | 120.0° | 155.1° |
C17 | N3 | C18 | H17 | 179.9° | 179.9° |
C17 | C16 | N2 | H16 | 120.2° | 120.0° |
C17 | C16 | N2 | H15 | 120.2° | 119.9° |
C17 | C16 | N2 | C15 | 79.1° | 180.0° |
C16 | C17 | C21 | H20 | 0.4° | 0.0° |
C17 | C16 | H16 | H15 | 119.5° | 120.0° |
C17 | C16 | N2 | H14 | 100.9° | 0.0° |
C10 | C11 | C12 | H9 | 180.0° | 179.2° |
C10 | C11 | C12 | C7 | 0.7° | 0.5° |
C11 | C10 | C9 | C8 | 0.2° | 0.7° |
C10 | C11 | C12 | H10 | 179.3° | 179.5° |
C11 | C10 | C9 | H8 | 179.8° | 180.0° |
C12 | C11 | C10 | C9 | 0.3° | 0.9° |
C11 | C12 | C7 | H10 | 180.0° | 180.0° |
C11 | C12 | C7 | C8 | 1.7° | 0.0° |
C11 | C12 | C7 | C6 | 179.3° | 179.8° |
C10 | C9 | C8 | H8 | 180.0° | 179.3° |
C10 | C9 | C8 | C7 | 0.8° | 0.1° |
C10 | C9 | C8 | H7 | 179.2° | 180.0° |
C9 | C10 | C11 | H9 | 179.7° | 180.0° |
C16 | N2 | C15 | H14 | 180.0° | 180.0° |
C16 | N2 | C15 | O1 | 0.4° | 0.0° |
C16 | N2 | C15 | C14 | 178.2° | 180.0° |
N2 | C16 | H16 | H15 | 119.5° | 120.0° |
C12 | C7 | C8 | C9 | 1.8° | 0.2° |
C12 | C7 | C8 | C6 | 177.7° | 179.8° |
C12 | C7 | C6 | N1 | 49.2° | 146.9° |
C12 | C7 | C6 | C5 | 164.0° | 33.0° |
C12 | C7 | C8 | H7 | 178.2° | 179.7° |
C7 | C12 | C11 | H9 | 179.3° | 179.7° |
N2 | C15 | O1 | C14 | 177.7° | 180.0° |
N2 | C15 | C14 | C13 | 164.5° | 180.0° |
N2 | C15 | C14 | H13 | 75.7° | 60.0° |
N2 | C15 | C14 | H12 | 44.7° | 60.1° |
C15 | N2 | C16 | H16 | 41.1° | 60.0° |
C15 | N2 | C16 | H15 | 160.7° | 60.0° |
C9 | C8 | C7 | H7 | 180.0° | 179.9° |
C9 | C8 | C7 | C6 | 179.6° | 180.0° |
C8 | C7 | C6 | N1 | 133.2° | 33.0° |
C8 | C7 | C6 | C5 | 13.7° | 147.2° |
C8 | C7 | C12 | H10 | 178.3° | 180.0° |
C7 | C8 | C9 | H8 | 179.2° | 179.4° |
C7 | C6 | N1 | C5 | 146.5° | 179.9° |
C7 | C6 | N1 | C13 | 179.3° | 175.2° |
C7 | C6 | C5 | C3 | 58.4° | 36.1° |
C7 | C6 | C5 | C22 | 121.3° | 142.1° |
C6 | C7 | C8 | H7 | 0.5° | 0.1° |
C6 | C7 | C12 | H10 | 0.7° | 0.2° |
O1 | C15 | C14 | C13 | 17.7° | 0.0° |
O1 | C15 | C14 | H13 | 102.1° | 120.0° |
O1 | C15 | C14 | H12 | 137.5° | 120.0° |
O1 | C15 | N2 | H14 | 179.6° | 180.0° |
C15 | C14 | C13 | N1 | 73.8° | 65.0° |
C15 | C14 | C13 | H13 | 119.8° | 120.0° |
C15 | C14 | C13 | H12 | 119.8° | 119.9° |
C15 | C14 | C13 | C23 | 170.6° | 175.3° |
C15 | C14 | C13 | H11 | 48.7° | 55.2° |
C15 | C14 | H13 | H12 | 120.6° | 120.0° |
C14 | C15 | N2 | H14 | 1.8° | 0.0° |
C6 | N1 | C13 | C14 | 153.5° | 57.3° |
C6 | N1 | C13 | C23 | 87.4° | 62.6° |
N1 | C6 | C5 | C3 | 159.6° | 144.1° |
N1 | C6 | C5 | C22 | 20.7° | 37.7° |
C6 | N1 | C13 | H11 | 31.3° | 177.6° |
N1 | C13 | C14 | C23 | 115.5° | 119.6° |
N1 | C13 | C14 | H11 | 122.5° | 120.2° |
C13 | N1 | C6 | C5 | 34.2° | 4.9° |
N1 | C13 | C23 | H11 | 119.0° | 119.9° |
N1 | C13 | C23 | N5 | 112.6° | 120.3° |
N1 | C13 | C23 | N4 | 63.0° | 59.5° |
N1 | C13 | C14 | H13 | 166.4° | 54.9° |
N1 | C13 | C14 | H12 | 46.0° | 175.0° |
C14 | C13 | C23 | H11 | 121.9° | 120.2° |
C14 | C13 | C23 | N5 | 6.5° | 119.8° |
C14 | C13 | C23 | N4 | 177.9° | 60.4° |
C13 | C14 | H13 | H12 | 120.5° | 120.1° |
C6 | C5 | C3 | C4 | 0.8° | 3.2° |
C6 | C5 | C3 | C22 | 179.7° | 178.4° |
C6 | C5 | C3 | C2 | 179.7° | 176.9° |
C6 | C5 | C22 | N4 | 5.6° | 4.1° |
C6 | C5 | C22 | S1 | 179.0° | 176.4° |
C13 | C23 | N5 | N4 | 176.0° | 179.9° |
C13 | C23 | N5 | N6 | 176.2° | 179.2° |
C13 | C23 | N4 | C22 | 3.6° | 1.3° |
C13 | C23 | N4 | C24 | 176.5° | 179.1° |
C23 | C13 | C14 | H13 | 50.8° | 64.7° |
C23 | C13 | C14 | H12 | 69.5° | 55.4° |
C4 | C3 | C5 | C2 | 179.5° | 179.9° |
C4 | C3 | C5 | C22 | 179.5° | 178.4° |
C4 | C3 | C2 | C1 | 2.0° | 0.3° |
C4 | C3 | C2 | S1 | 178.3° | 179.7° |
C3 | C4 | H5 | H6 | 120.0° | 119.9° |
C3 | C4 | H5 | H4 | 120.0° | 120.0° |
C3 | C4 | H6 | H4 | 120.0° | 120.0° |
C3 | C5 | C22 | N4 | 174.7° | 177.5° |
C3 | C5 | C22 | S1 | 1.3° | 2.0° |
C5 | C3 | C2 | C1 | 178.5° | 179.8° |
C5 | C3 | C2 | S1 | 1.3° | 0.2° |
C5 | C3 | C4 | H5 | 89.7° | 95.2° |
C5 | C3 | C4 | H6 | 150.3° | 144.9° |
C5 | C3 | C4 | H4 | 30.3° | 24.8° |
C5 | C22 | N4 | C23 | 32.6° | 33.6° |
C22 | C5 | C3 | C2 | 0.0° | 1.5° |
C5 | C22 | N4 | S1 | 173.0° | 179.5° |
C5 | C22 | N4 | C24 | 147.4° | 146.8° |
C5 | C22 | S1 | C2 | 1.6° | 1.6° |
N5 | C23 | N4 | C22 | 180.0° | 178.9° |
N5 | C23 | N4 | C24 | 0.0° | 0.8° |
C23 | N5 | N6 | C24 | 0.3° | 0.2° |
N5 | C23 | C13 | H11 | 128.4° | 0.4° |
N4 | C23 | N5 | N6 | 0.2° | 0.7° |
C23 | N4 | C22 | C24 | 179.9° | 179.6° |
C23 | N4 | C22 | S1 | 140.3° | 145.9° |
C23 | N4 | C24 | N6 | 0.2° | 0.7° |
C23 | N4 | C24 | C25 | 178.7° | 179.4° |
N4 | C23 | C13 | H11 | 56.0° | 179.4° |
C3 | C2 | S1 | C22 | 1.6° | 0.8° |
C3 | C2 | C1 | S1 | 179.7° | 180.0° |
C2 | C3 | C4 | H5 | 89.8° | 84.9° |
C2 | C3 | C4 | H6 | 30.2° | 35.0° |
C2 | C3 | C4 | H4 | 150.2° | 155.1° |
C3 | C2 | C1 | H3 | 179.7° | 180.0° |
C3 | C2 | C1 | H1 | 59.7° | 60.0° |
C3 | C2 | C1 | H2 | 60.3° | 60.0° |
N5 | N6 | C24 | N4 | 0.3° | 0.3° |
N5 | N6 | C24 | C25 | 178.8° | 179.8° |
C22 | N4 | C24 | N6 | 179.8° | 179.0° |
N4 | C22 | S1 | C2 | 176.3° | 177.9° |
C22 | N4 | C24 | C25 | 1.3° | 0.9° |
S1 | C22 | N4 | C24 | 39.6° | 33.7° |
C22 | S1 | C2 | C1 | 178.2° | 179.2° |
N4 | C24 | N6 | C25 | 178.5° | 179.9° |
N4 | C24 | C25 | H21 | 178.3° | 90.0° |
N4 | C24 | C25 | H22 | 61.7° | 150.0° |
N4 | C24 | C25 | H23 | 58.3° | 29.9° |
N6 | C24 | C25 | H21 | 0.0° | 90.1° |
N6 | C24 | C25 | H22 | 120.0° | 30.0° |
N6 | C24 | C25 | H23 | 120.0° | 150.0° |
C2 | C1 | H3 | H1 | 120.0° | 120.0° |
C2 | C1 | H3 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
S1 | C2 | C1 | H3 | 0.0° | 0.0° |
S1 | C2 | C1 | H1 | 120.0° | 120.0° |
S1 | C2 | C1 | H2 | 120.0° | 120.0° |
C24 | C25 | H21 | H22 | 120.0° | 120.0° |
C24 | C25 | H21 | H23 | 120.0° | 120.0° |
C24 | C25 | H22 | H23 | 120.0° | 120.0° |
H5 | C4 | H6 | H4 | 120.0° | 120.0° |
H7 | C8 | C9 | H8 | 0.8° | 0.7° |
H11 | C13 | C14 | H13 | 71.1° | 175.1° |
H11 | C13 | C14 | H12 | 168.5° | 64.8° |
H19 | C20 | C21 | H20 | 0.1° | 0.1° |
H19 | C20 | C19 | H18 | 0.1° | 0.0° |
H3 | C1 | H1 | H2 | 120.0° | 120.0° |
H9 | C11 | C12 | H10 | 0.7° | 0.3° |
H16 | C16 | N2 | H14 | 138.9° | 120.0° |
H15 | C16 | N2 | H14 | 19.2° | 119.9° |
H17 | C18 | C19 | H18 | 0.2° | 0.0° |
H21 | C25 | H22 | H23 | 120.0° | 120.0° |