4US
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | C7 | sing | 1.35Å | 1.32Å | |
C21 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C3 | sing | 1.48Å | 1.50Å | |
C15 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
C6 | C7 | sing | 1.47Å | 1.50Å | |
C6 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
C7 | O1 | doub | 1.22Å | 1.26Å | |
C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | CL1 | sing | 1.74Å | 1.72Å | |
C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
C2 | C9 | sing | 1.47Å | 1.45Å | Aromatic |
C1 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
N2 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
C8 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C14 | sing | 1.48Å | 1.49Å | |
C14 | O2 | doub | 1.22Å | 1.22Å | |
C14 | N3 | sing | 1.35Å | 1.35Å | |
C16 | N3 | sing | 1.47Å | 1.47Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
N3 | C19 | sing | 1.47Å | 1.48Å | |
C17 | N4 | sing | 1.47Å | 1.47Å | |
N4 | C20 | sing | 1.47Å | 1.47Å | |
N4 | C18 | sing | 1.47Å | 1.46Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.08Å | 1.08Å | |
C22 | H21 | sing | 1.08Å | 1.08Å | |
C23 | H22 | sing | 1.08Å | 1.08Å | |
C24 | H23 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
N1 | H3 | sing | 0.97Å | 1.00Å | |
N1 | H4 | sing | 0.97Å | 1.00Å | |
N2 | H5 | sing | 0.97Å | 1.00Å | |
C10 | H6 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C4 | C3 | 121.1° | 120.3° |
C4 | C5 | C6 | 121.5° | 120.6° |
C5 | C4 | H1 | 119.4° | 119.8° |
C4 | C5 | H2 | 119.2° | 119.7° |
C4 | C3 | C15 | 118.7° | 120.1° |
C4 | C3 | C2 | 118.6° | 119.9° |
C3 | C4 | H1 | 119.5° | 119.9° |
C5 | C6 | C7 | 122.9° | 120.0° |
C5 | C6 | C1 | 117.4° | 119.9° |
C6 | C5 | H2 | 119.2° | 119.7° |
C21 | C22 | C23 | 120.5° | 120.2° |
C22 | C21 | C15 | 120.8° | 119.8° |
C22 | C21 | H20 | 119.6° | 120.1° |
C21 | C22 | H21 | 119.7° | 119.9° |
C22 | C23 | C24 | 119.9° | 120.3° |
C23 | C22 | H21 | 119.7° | 119.9° |
C22 | C23 | H22 | 120.1° | 119.8° |
N1 | C7 | C6 | 119.7° | 120.0° |
N1 | C7 | O1 | 120.6° | 120.0° |
C7 | N1 | H3 | 120.0° | 120.0° |
C7 | N1 | H4 | 120.0° | 120.0° |
C21 | C15 | C3 | 119.2° | 120.1° |
C21 | C15 | C25 | 117.8° | 119.7° |
C15 | C21 | H20 | 119.6° | 120.0° |
C23 | C24 | C25 | 119.4° | 120.1° |
C24 | C23 | H22 | 120.0° | 119.9° |
C23 | C24 | H23 | 120.3° | 119.9° |
C3 | C15 | C25 | 123.0° | 120.1° |
C15 | C3 | C2 | 122.7° | 120.1° |
C15 | C25 | C24 | 121.5° | 119.8° |
C15 | C25 | CL1 | 120.1° | 120.1° |
C3 | C2 | C1 | 119.6° | 120.1° |
C3 | C2 | C9 | 133.9° | 133.4° |
C7 | C6 | C1 | 119.4° | 120.0° |
C6 | C7 | O1 | 119.2° | 120.0° |
C6 | C1 | C2 | 121.8° | 119.2° |
C6 | C1 | N2 | 129.2° | 132.2° |
C24 | C25 | CL1 | 118.3° | 120.1° |
C25 | C24 | H23 | 120.3° | 119.9° |
C1 | C2 | C9 | 106.5° | 106.5° |
C2 | C1 | N2 | 108.9° | 108.6° |
C2 | C9 | C13 | 135.2° | 133.5° |
C2 | C9 | C8 | 106.2° | 106.3° |
C1 | N2 | C8 | 109.1° | 110.3° |
C1 | N2 | H5 | 125.5° | 124.8° |
N2 | C8 | C9 | 109.3° | 108.3° |
N2 | C8 | C10 | 128.5° | 132.3° |
C8 | N2 | H5 | 125.5° | 124.8° |
C13 | C9 | C8 | 118.5° | 120.2° |
C9 | C13 | C12 | 119.5° | 120.1° |
C9 | C13 | H8 | 120.3° | 119.9° |
C9 | C8 | C10 | 121.9° | 119.4° |
C13 | C12 | C11 | 121.0° | 120.3° |
C12 | C13 | H8 | 120.3° | 120.0° |
C13 | C12 | H7 | 119.5° | 119.8° |
C8 | C10 | C11 | 118.7° | 119.7° |
C8 | C10 | H6 | 120.7° | 120.1° |
C12 | C11 | C10 | 119.9° | 120.3° |
C12 | C11 | C14 | 121.0° | 119.9° |
C11 | C12 | H7 | 119.5° | 119.9° |
C10 | C11 | C14 | 119.1° | 119.8° |
C11 | C10 | H6 | 120.7° | 120.2° |
C11 | C14 | O2 | 117.7° | 120.0° |
C11 | C14 | N3 | 120.8° | 120.0° |
O2 | C14 | N3 | 121.5° | 120.0° |
C14 | N3 | C16 | 126.3° | 120.9° |
C14 | N3 | C19 | 120.9° | 120.9° |
N3 | C16 | C17 | 112.1° | 108.5° |
C16 | N3 | C19 | 112.8° | 118.2° |
N3 | C16 | H10 | 108.8° | 109.6° |
N3 | C16 | H9 | 108.8° | 109.6° |
C16 | C17 | N4 | 111.9° | 109.3° |
C16 | C17 | H12 | 108.9° | 109.5° |
C16 | C17 | H11 | 108.9° | 109.5° |
C17 | C16 | H10 | 108.8° | 109.7° |
C17 | C16 | H9 | 108.8° | 109.6° |
N3 | C19 | C18 | 111.5° | 108.5° |
N3 | C19 | H16 | 109.0° | 109.6° |
N3 | C19 | H15 | 109.0° | 109.8° |
C17 | N4 | C20 | 109.8° | 111.0° |
C17 | N4 | C18 | 110.1° | 111.3° |
N4 | C17 | H12 | 108.8° | 109.5° |
N4 | C17 | H11 | 108.9° | 109.4° |
C20 | N4 | C18 | 110.3° | 111.0° |
N4 | C20 | H18 | 109.5° | 109.4° |
N4 | C20 | H17 | 109.5° | 109.5° |
N4 | C20 | H19 | 109.5° | 109.5° |
N4 | C18 | C19 | 111.3° | 109.3° |
N4 | C18 | H14 | 109.0° | 109.5° |
N4 | C18 | H13 | 109.0° | 109.5° |
C19 | C18 | H14 | 109.0° | 109.5° |
C19 | C18 | H13 | 109.0° | 109.5° |
C18 | C19 | H16 | 109.0° | 109.6° |
C18 | C19 | H15 | 109.0° | 109.6° |
H14 | C18 | H13 | 109.5° | 109.5° |
H12 | C17 | H11 | 109.5° | 109.5° |
H10 | C16 | H9 | 109.4° | 109.8° |
H16 | C19 | H15 | 109.5° | 109.6° |
H18 | C20 | H17 | 109.4° | 109.4° |
H18 | C20 | H19 | 109.5° | 109.5° |
H17 | C20 | H19 | 109.5° | 109.5° |
H3 | N1 | H4 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C4 | C3 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | H2 | 180.0° | 179.9° |
C5 | C4 | C3 | C15 | 178.5° | 179.9° |
C5 | C4 | C3 | C2 | 0.5° | 0.0° |
C4 | C5 | C6 | C7 | 174.8° | 180.0° |
C4 | C5 | C6 | C1 | 1.3° | 0.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C4 | C3 | C15 | C21 | 68.2° | 64.7° |
C4 | C3 | C15 | C2 | 179.0° | 180.0° |
C4 | C3 | C15 | C25 | 109.6° | 115.0° |
C4 | C3 | C2 | C1 | 0.3° | 0.0° |
C4 | C3 | C2 | C9 | 178.5° | 180.0° |
C3 | C4 | C5 | H2 | 180.0° | 180.0° |
C5 | C6 | C7 | N1 | 15.7° | 0.0° |
C5 | C6 | C7 | C1 | 173.4° | 180.0° |
C5 | C6 | C7 | O1 | 157.0° | 180.0° |
C5 | C6 | C1 | C2 | 2.2° | 0.0° |
C5 | C6 | C1 | N2 | 179.0° | 179.9° |
C6 | C5 | C4 | H1 | 180.0° | 180.0° |
C21 | C22 | C23 | H21 | 180.0° | 180.0° |
C22 | C21 | C15 | H20 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.3° | 0.0° |
C22 | C21 | C15 | C3 | 175.2° | 180.0° |
C22 | C21 | C15 | C25 | 2.8° | 0.3° |
C21 | C22 | C23 | H22 | 179.6° | 180.0° |
C23 | C22 | C21 | C15 | 2.3° | 0.0° |
C22 | C23 | C24 | H22 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 1.0° | 0.3° |
C23 | C22 | C21 | H20 | 177.7° | 179.9° |
C22 | C23 | C24 | H23 | 179.0° | 179.9° |
N1 | C7 | C6 | O1 | 172.7° | 179.9° |
N1 | C7 | C6 | C1 | 170.9° | 180.0° |
C7 | N1 | H3 | H4 | 180.0° | 179.9° |
C21 | C15 | C3 | C25 | 177.8° | 179.7° |
C21 | C15 | C3 | C2 | 112.8° | 115.3° |
C21 | C15 | C25 | C24 | 1.4° | 0.6° |
C21 | C15 | C25 | CL1 | 177.4° | 179.7° |
C15 | C21 | C22 | H21 | 177.7° | 180.0° |
C23 | C24 | C25 | C15 | 0.5° | 0.6° |
C23 | C24 | C25 | H23 | 180.0° | 179.7° |
C23 | C24 | C25 | CL1 | 179.3° | 179.7° |
C24 | C23 | C22 | H21 | 179.7° | 180.0° |
C3 | C15 | C25 | C24 | 176.5° | 179.8° |
C3 | C15 | C25 | CL1 | 4.8° | 0.0° |
C15 | C3 | C2 | C1 | 179.3° | 180.0° |
C15 | C3 | C2 | C9 | 0.5° | 0.0° |
C3 | C15 | C21 | H20 | 4.8° | 0.0° |
C15 | C3 | C4 | H1 | 1.5° | 0.0° |
C25 | C15 | C3 | C2 | 69.4° | 65.0° |
C15 | C25 | C24 | CL1 | 178.8° | 179.7° |
C25 | C15 | C21 | H20 | 177.2° | 179.7° |
C15 | C25 | C24 | H23 | 179.5° | 179.7° |
C3 | C2 | C1 | C6 | 1.8° | 0.0° |
C3 | C2 | C1 | C9 | 179.1° | 180.0° |
C3 | C2 | C1 | N2 | 179.1° | 180.0° |
C3 | C2 | C9 | C13 | 4.7° | 0.0° |
C3 | C2 | C9 | C8 | 179.4° | 180.0° |
C2 | C3 | C4 | H1 | 179.5° | 180.0° |
C7 | C6 | C1 | C2 | 175.9° | 180.0° |
C7 | C6 | C1 | N2 | 7.2° | 0.1° |
C7 | C6 | C5 | H2 | 5.2° | 0.1° |
C6 | C7 | N1 | H3 | 172.6° | 0.1° |
C6 | C7 | N1 | H4 | 7.4° | 180.0° |
C1 | C6 | C7 | O1 | 16.4° | 0.0° |
C6 | C1 | C2 | N2 | 177.4° | 180.0° |
C6 | C1 | C2 | C9 | 177.3° | 180.0° |
C6 | C1 | N2 | C8 | 177.6° | 179.9° |
C1 | C6 | C5 | H2 | 178.7° | 179.9° |
C6 | C1 | N2 | H5 | 2.4° | 0.0° |
O1 | C7 | N1 | H3 | 0.0° | 180.0° |
O1 | C7 | N1 | H4 | 180.0° | 0.1° |
C25 | C24 | C23 | H22 | 179.0° | 179.7° |
CL1 | C25 | C24 | H23 | 0.7° | 0.0° |
C2 | C1 | N2 | C8 | 0.5° | 0.1° |
C1 | C2 | C9 | C13 | 176.4° | 180.0° |
C1 | C2 | C9 | C8 | 0.5° | 0.0° |
C2 | C1 | N2 | H5 | 179.5° | 180.0° |
C9 | C2 | C1 | N2 | 0.1° | 0.0° |
C2 | C9 | C8 | N2 | 0.8° | 0.1° |
C2 | C9 | C13 | C8 | 175.5° | 180.0° |
C2 | C9 | C13 | C12 | 172.0° | 180.0° |
C2 | C9 | C8 | C10 | 174.1° | 179.4° |
C2 | C9 | C13 | H8 | 8.0° | 0.3° |
C1 | N2 | C8 | H5 | 180.0° | 179.9° |
C1 | N2 | C8 | C9 | 0.8° | 0.1° |
C1 | N2 | C8 | C10 | 173.7° | 179.3° |
N2 | C8 | C9 | C13 | 177.5° | 179.9° |
N2 | C8 | C9 | C10 | 174.9° | 179.3° |
N2 | C8 | C10 | C11 | 170.7° | 180.0° |
N2 | C8 | C10 | H6 | 9.2° | 0.1° |
C9 | C13 | C12 | H8 | 180.0° | 179.7° |
C13 | C9 | C8 | C10 | 2.6° | 0.7° |
C9 | C13 | C12 | C11 | 1.2° | 0.3° |
C9 | C13 | C12 | H7 | 178.8° | 179.8° |
C8 | C9 | C13 | C12 | 3.5° | 0.0° |
C9 | C8 | C10 | C11 | 3.2° | 1.0° |
C8 | C9 | C13 | H8 | 176.5° | 179.7° |
C9 | C8 | N2 | H5 | 179.2° | 180.0° |
C9 | C8 | C10 | H6 | 176.9° | 179.1° |
C13 | C12 | C11 | H7 | 180.0° | 179.9° |
C13 | C12 | C11 | C10 | 7.1° | 0.0° |
C13 | C12 | C11 | C14 | 172.9° | 180.0° |
C8 | C10 | C11 | C12 | 7.9° | 0.6° |
C8 | C10 | C11 | H6 | 180.0° | 179.9° |
C8 | C10 | C11 | C14 | 172.1° | 179.4° |
C10 | C8 | N2 | H5 | 6.3° | 0.9° |
C12 | C11 | C10 | C14 | 180.0° | 180.0° |
C12 | C11 | C14 | O2 | 101.0° | 49.6° |
C12 | C11 | C14 | N3 | 77.0° | 130.5° |
C11 | C12 | C13 | H8 | 178.8° | 180.0° |
C12 | C11 | C10 | H6 | 172.1° | 179.5° |
C10 | C11 | C14 | O2 | 79.0° | 130.4° |
C10 | C11 | C14 | N3 | 103.0° | 49.5° |
C10 | C11 | C12 | H7 | 172.9° | 179.9° |
C11 | C14 | O2 | N3 | 178.0° | 179.9° |
C11 | C14 | N3 | C16 | 3.2° | 3.8° |
C11 | C14 | N3 | C19 | 176.8° | 176.2° |
C14 | C11 | C12 | H7 | 7.1° | 0.1° |
C14 | C11 | C10 | H6 | 7.9° | 0.5° |
O2 | C14 | N3 | C16 | 178.9° | 176.2° |
O2 | C14 | N3 | C19 | 1.1° | 3.9° |
C14 | N3 | C16 | C19 | 179.9° | 180.0° |
C14 | N3 | C16 | C17 | 122.4° | 128.7° |
C14 | N3 | C19 | C18 | 142.7° | 128.8° |
C14 | N3 | C16 | H10 | 117.2° | 111.4° |
C14 | N3 | C16 | H9 | 1.9° | 9.1° |
C14 | N3 | C19 | H16 | 22.4° | 9.1° |
C14 | N3 | C19 | H15 | 96.9° | 111.4° |
N3 | C16 | C17 | H10 | 120.4° | 119.7° |
N3 | C16 | C17 | H9 | 120.4° | 119.6° |
N3 | C16 | C17 | N4 | 14.7° | 53.9° |
C16 | N3 | C19 | C18 | 37.2° | 51.2° |
N3 | C16 | C17 | H12 | 135.0° | 66.1° |
N3 | C16 | C17 | H11 | 105.7° | 173.8° |
N3 | C16 | H10 | H9 | 118.8° | 120.4° |
C16 | N3 | C19 | H16 | 157.5° | 170.9° |
C16 | N3 | C19 | H15 | 83.1° | 68.7° |
C17 | C16 | N3 | C19 | 57.6° | 51.2° |
C16 | C17 | N4 | H12 | 120.4° | 120.0° |
C16 | C17 | N4 | H11 | 120.4° | 119.9° |
C16 | C17 | N4 | C20 | 166.5° | 172.7° |
C16 | C17 | N4 | C18 | 45.0° | 63.2° |
C16 | C17 | H12 | H11 | 118.9° | 120.1° |
C17 | C16 | H10 | H9 | 118.8° | 120.5° |
N3 | C19 | C18 | N4 | 22.9° | 53.8° |
N3 | C19 | C18 | H16 | 120.3° | 119.7° |
N3 | C19 | C18 | H15 | 120.3° | 119.9° |
N3 | C19 | C18 | H14 | 97.4° | 173.8° |
N3 | C19 | C18 | H13 | 143.1° | 66.1° |
C19 | N3 | C16 | H10 | 62.8° | 68.6° |
C19 | N3 | C16 | H9 | 178.0° | 170.9° |
N3 | C19 | H16 | H15 | 119.1° | 120.6° |
C17 | N4 | C20 | C18 | 121.4° | 124.2° |
C17 | N4 | C18 | C19 | 65.9° | 63.1° |
C17 | N4 | C18 | H14 | 54.4° | 176.9° |
C17 | N4 | C18 | H13 | 173.8° | 56.8° |
N4 | C17 | H12 | H11 | 118.9° | 120.0° |
N4 | C17 | C16 | H10 | 105.7° | 65.8° |
N4 | C17 | C16 | H9 | 135.1° | 173.5° |
C17 | N4 | C20 | H18 | 180.0° | 60.1° |
C17 | N4 | C20 | H17 | 60.0° | 180.0° |
C17 | N4 | C20 | H19 | 60.0° | 60.0° |
C20 | N4 | C18 | C19 | 172.8° | 172.8° |
C20 | N4 | C18 | H14 | 66.9° | 52.8° |
C20 | N4 | C18 | H13 | 52.6° | 67.3° |
C20 | N4 | C17 | H12 | 46.2° | 67.2° |
C20 | N4 | C17 | H11 | 73.1° | 52.9° |
N4 | C20 | H18 | H17 | 120.0° | 119.9° |
N4 | C20 | H18 | H19 | 120.0° | 120.1° |
N4 | C20 | H17 | H19 | 120.0° | 120.1° |
N4 | C18 | C19 | H14 | 120.3° | 120.0° |
N4 | C18 | C19 | H13 | 120.3° | 119.9° |
N4 | C18 | H14 | H13 | 119.2° | 120.1° |
C18 | N4 | C17 | H12 | 75.4° | 56.8° |
C18 | N4 | C17 | H11 | 165.4° | 176.9° |
N4 | C18 | C19 | H16 | 97.4° | 173.5° |
N4 | C18 | C19 | H15 | 143.2° | 66.1° |
C18 | N4 | C20 | H18 | 58.5° | 175.7° |
C18 | N4 | C20 | H17 | 61.4° | 55.7° |
C18 | N4 | C20 | H19 | 178.6° | 64.3° |
C19 | C18 | H14 | H13 | 119.2° | 120.1° |
C18 | C19 | H16 | H15 | 119.1° | 120.4° |
H8 | C13 | C12 | H7 | 1.2° | 0.1° |
H14 | C18 | C19 | H16 | 142.3° | 66.5° |
H14 | C18 | C19 | H15 | 22.9° | 53.9° |
H13 | C18 | C19 | H16 | 22.8° | 53.6° |
H13 | C18 | C19 | H15 | 96.5° | 174.0° |
H12 | C17 | C16 | H10 | 14.6° | 174.2° |
H12 | C17 | C16 | H9 | 104.5° | 53.5° |
H11 | C17 | C16 | H10 | 133.9° | 54.1° |
H11 | C17 | C16 | H9 | 14.7° | 66.6° |
H18 | C20 | H17 | H19 | 120.0° | 120.0° |
H20 | C21 | C22 | H21 | 2.3° | 0.1° |
H21 | C22 | C23 | H22 | 0.4° | 0.0° |
H22 | C23 | C24 | H23 | 1.0° | 0.0° |
H1 | C4 | C5 | H2 | 0.0° | 0.1° |