8WA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| CL1 | C9 | sing | 1.74Å | 1.74Å | |
| CL | C7 | sing | 1.74Å | 1.73Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.38Å | |
| C6 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| C11 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C12 | sing | 1.38Å | 1.34Å | |
| C12 | N3 | sing | 1.36Å | 1.31Å | Aromatic |
| C12 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | C17 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| N4 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | CL2 | sing | 1.74Å | 1.74Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 110.4° | 107.9° |
| C4 | C5 | N2 | 111.3° | 108.6° |
| C4 | C5 | H16 | 109.0° | 109.6° |
| C4 | C5 | H17 | 109.0° | 109.7° |
| C5 | C4 | H18 | 109.2° | 109.8° |
| C5 | C4 | H19 | 109.2° | 109.7° |
| C4 | C3 | C11 | 110.5° | 109.6° |
| C4 | C3 | N1 | 109.4° | 109.5° |
| C4 | C3 | H14 | 108.4° | 109.4° |
| C3 | C4 | H18 | 109.3° | 109.8° |
| C3 | C4 | H19 | 109.3° | 109.8° |
| CL1 | C9 | C8 | 119.1° | 120.1° |
| CL1 | C9 | C10 | 119.1° | 120.1° |
| CL | C7 | C8 | 118.7° | 119.8° |
| CL | C7 | C6 | 119.6° | 119.8° |
| C9 | C8 | C7 | 118.3° | 119.9° |
| C8 | C9 | C10 | 121.7° | 119.9° |
| C9 | C8 | H21 | 120.8° | 120.0° |
| C8 | C7 | C6 | 121.7° | 120.4° |
| C7 | C8 | H21 | 120.8° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.5° |
| C9 | C10 | H20 | 119.9° | 119.7° |
| C7 | C6 | N2 | 119.8° | 117.7° |
| C7 | C6 | C11 | 119.2° | 119.4° |
| C10 | C11 | C6 | 118.8° | 119.9° |
| C10 | C11 | C3 | 121.5° | 118.1° |
| C11 | C10 | H20 | 119.9° | 119.7° |
| N2 | C6 | C11 | 120.9° | 123.0° |
| C6 | N2 | C5 | 122.2° | 113.1° |
| C6 | N2 | H15 | 106.2° | 110.9° |
| C6 | C11 | C3 | 119.7° | 122.0° |
| C5 | N2 | H15 | 106.2° | 111.0° |
| N2 | C5 | H16 | 109.0° | 109.6° |
| N2 | C5 | H17 | 109.0° | 109.6° |
| C11 | C3 | N1 | 111.0° | 109.4° |
| C11 | C3 | H14 | 108.4° | 109.4° |
| C3 | N1 | C2 | 118.5° | 111.0° |
| C3 | N1 | H12 | 107.2° | 111.0° |
| N1 | C3 | H14 | 109.0° | 109.5° |
| N1 | C2 | C1 | 111.2° | 109.5° |
| N1 | C2 | H10 | 109.0° | 109.5° |
| N1 | C2 | H11 | 109.0° | 109.5° |
| C2 | N1 | H12 | 107.2° | 111.0° |
| C2 | C1 | N | 113.7° | 109.5° |
| C2 | C1 | H8 | 108.4° | 109.5° |
| C2 | C1 | H9 | 108.4° | 109.5° |
| C1 | C2 | H10 | 109.0° | 109.5° |
| C1 | C2 | H11 | 109.0° | 109.5° |
| C1 | N | C | 116.8° | 120.0° |
| C1 | N | C12 | 122.2° | 120.0° |
| N | C1 | H8 | 108.4° | 109.4° |
| N | C1 | H9 | 108.4° | 109.5° |
| C | N | C12 | 120.9° | 120.0° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.4° | 109.5° |
| N | C | H7 | 109.5° | 109.4° |
| N | C12 | N3 | 126.6° | 125.1° |
| N | C12 | N5 | 120.7° | 125.0° |
| N3 | C12 | N5 | 112.7° | 109.9° |
| C12 | N3 | C13 | 104.4° | 107.1° |
| C12 | N3 | H3 | 127.8° | 126.5° |
| C12 | N5 | C17 | 107.0° | 109.8° |
| N3 | C13 | C17 | 110.1° | 106.3° |
| N3 | C13 | C14 | 132.1° | 134.2° |
| C13 | N3 | H3 | 127.8° | 126.4° |
| N5 | C17 | C13 | 105.8° | 106.9° |
| N5 | C17 | N4 | 129.0° | 133.2° |
| C17 | C13 | C14 | 117.8° | 119.5° |
| C13 | C17 | N4 | 125.2° | 119.9° |
| C13 | C14 | C15 | 119.0° | 118.3° |
| C13 | C14 | H2 | 120.5° | 120.8° |
| C17 | N4 | C16 | 115.1° | 121.5° |
| C14 | C15 | C16 | 117.3° | 119.4° |
| C14 | C15 | H1 | 121.4° | 120.3° |
| C15 | C14 | H2 | 120.5° | 120.9° |
| N4 | C16 | C15 | 125.6° | 121.4° |
| N4 | C16 | CL2 | 115.3° | 119.3° |
| C15 | C16 | CL2 | 119.1° | 119.3° |
| C16 | C15 | H1 | 121.4° | 120.3° |
| H5 | C | H6 | 109.5° | 109.6° |
| H5 | C | H7 | 109.5° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.4° | 109.7° |
| H18 | C4 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H18 | 120.1° | 119.6° |
| C5 | C4 | C3 | H19 | 120.1° | 119.5° |
| C4 | C5 | N2 | C6 | 28.0° | 53.3° |
| C4 | C5 | N2 | H16 | 120.3° | 119.7° |
| C4 | C5 | N2 | H17 | 120.3° | 119.9° |
| C5 | C4 | C3 | C11 | 53.2° | 47.4° |
| C5 | C4 | C3 | N1 | 69.3° | 167.5° |
| C5 | C4 | C3 | H14 | 171.9° | 72.6° |
| C4 | C5 | N2 | H15 | 93.8° | 178.7° |
| C4 | C5 | H16 | H17 | 119.2° | 120.5° |
| C5 | C4 | H18 | H19 | 119.6° | 120.7° |
| C4 | C3 | C11 | C10 | 152.7° | 164.5° |
| C4 | C3 | C11 | C6 | 27.7° | 15.6° |
| C3 | C4 | C5 | N2 | 53.6° | 68.4° |
| C4 | C3 | C11 | N1 | 121.6° | 120.1° |
| C4 | C3 | C11 | H14 | 118.7° | 120.0° |
| C4 | C3 | N1 | H14 | 118.4° | 119.9° |
| C4 | C3 | N1 | C2 | 161.6° | 85.7° |
| C4 | C3 | N1 | H12 | 40.3° | 38.2° |
| C3 | C4 | C5 | H16 | 66.7° | 51.4° |
| C3 | C4 | C5 | H17 | 173.9° | 171.9° |
| C3 | C4 | H18 | H19 | 119.6° | 120.8° |
| CL1 | C9 | C8 | C10 | 180.0° | 180.0° |
| CL1 | C9 | C8 | C7 | 179.9° | 179.8° |
| CL1 | C9 | C10 | C11 | 180.0° | 179.9° |
| CL1 | C9 | C10 | H20 | 0.0° | 0.0° |
| CL1 | C9 | C8 | H21 | 0.1° | 0.2° |
| CL | C7 | C8 | C9 | 180.0° | 180.0° |
| CL | C7 | C8 | C6 | 180.0° | 180.0° |
| CL | C7 | C6 | N2 | 0.6° | 0.4° |
| CL | C7 | C6 | C11 | 179.8° | 179.8° |
| CL | C7 | C8 | H21 | 0.0° | 0.0° |
| C9 | C8 | C7 | H21 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H20 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | N2 | 179.4° | 179.6° |
| C8 | C7 | C6 | C11 | 0.1° | 0.2° |
| C9 | C10 | C11 | H20 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.1° | 0.1° |
| C9 | C10 | C11 | C3 | 179.5° | 179.8° |
| C10 | C9 | C8 | H21 | 179.9° | 179.9° |
| C7 | C6 | C11 | C10 | 0.2° | 0.2° |
| C7 | C6 | N2 | C11 | 179.5° | 179.8° |
| C7 | C6 | N2 | C5 | 179.4° | 160.2° |
| C7 | C6 | C11 | C3 | 179.4° | 179.6° |
| C7 | C6 | N2 | H15 | 58.8° | 34.7° |
| C6 | C7 | C8 | H21 | 180.0° | 180.0° |
| C10 | C11 | C6 | N2 | 179.3° | 179.6° |
| C10 | C11 | C6 | C3 | 179.6° | 179.9° |
| C10 | C11 | C3 | N1 | 85.7° | 44.5° |
| C10 | C11 | C3 | H14 | 34.1° | 75.5° |
| C6 | N2 | C5 | H15 | 121.8° | 125.4° |
| N2 | C6 | C11 | C3 | 1.1° | 0.6° |
| C6 | N2 | C5 | H16 | 92.3° | 66.4° |
| C6 | N2 | C5 | H17 | 148.3° | 173.2° |
| C11 | C6 | N2 | C5 | 1.1° | 20.0° |
| C6 | C11 | C3 | N1 | 93.9° | 135.7° |
| C6 | C11 | C3 | H14 | 146.3° | 104.4° |
| C11 | C6 | N2 | H15 | 120.7° | 145.5° |
| C6 | C11 | C10 | H20 | 179.9° | 179.8° |
| N2 | C5 | H16 | H17 | 119.1° | 120.3° |
| N2 | C5 | C4 | H18 | 66.5° | 51.3° |
| N2 | C5 | C4 | H19 | 173.8° | 172.1° |
| C11 | C3 | N1 | H14 | 119.3° | 119.9° |
| C11 | C3 | N1 | C2 | 76.2° | 154.1° |
| C11 | C3 | N1 | H12 | 162.6° | 81.9° |
| C11 | C3 | C4 | H18 | 66.9° | 72.2° |
| C11 | C3 | C4 | H19 | 173.4° | 167.0° |
| C3 | C11 | C10 | H20 | 0.6° | 0.3° |
| C3 | N1 | C2 | H12 | 121.3° | 123.9° |
| C3 | N1 | C2 | C1 | 175.0° | 174.9° |
| C3 | N1 | C2 | H10 | 54.8° | 65.2° |
| C3 | N1 | C2 | H11 | 64.7° | 54.8° |
| N1 | C3 | C4 | H18 | 170.6° | 47.8° |
| N1 | C3 | C4 | H19 | 50.9° | 73.0° |
| N1 | C2 | C1 | H10 | 120.2° | 120.0° |
| N1 | C2 | C1 | H11 | 120.3° | 120.0° |
| N1 | C2 | C1 | N | 179.9° | 180.0° |
| N1 | C2 | C1 | H8 | 59.3° | 60.0° |
| N1 | C2 | C1 | H9 | 59.5° | 60.0° |
| N1 | C2 | H10 | H11 | 119.2° | 120.0° |
| C2 | N1 | C3 | H14 | 43.2° | 34.2° |
| C2 | C1 | N | H8 | 120.6° | 120.0° |
| C2 | C1 | N | H9 | 120.7° | 120.1° |
| C2 | C1 | N | C | 73.5° | 90.0° |
| C2 | C1 | N | C12 | 106.4° | 90.0° |
| C2 | C1 | H8 | H9 | 118.1° | 120.1° |
| C1 | C2 | H10 | H11 | 119.2° | 120.1° |
| C1 | C2 | N1 | H12 | 63.7° | 61.2° |
| C1 | N | C | C12 | 179.9° | 180.0° |
| C1 | N | C12 | N3 | 2.4° | 180.0° |
| C1 | N | C12 | N5 | 177.5° | 0.1° |
| C1 | N | C | H5 | 180.0° | 90.1° |
| C1 | N | C | H6 | 60.0° | 30.0° |
| C1 | N | C | H7 | 60.0° | 150.0° |
| N | C1 | H8 | H9 | 118.0° | 120.0° |
| N | C1 | C2 | H10 | 59.9° | 60.0° |
| N | C1 | C2 | H11 | 59.6° | 60.0° |
| C | N | C12 | N3 | 177.5° | 0.0° |
| C | N | C12 | N5 | 2.5° | 180.0° |
| N | C | H5 | H6 | 120.0° | 120.1° |
| N | C | H5 | H7 | 120.0° | 119.9° |
| N | C | H6 | H7 | 120.0° | 119.9° |
| C | N | C1 | H8 | 47.1° | 30.0° |
| C | N | C1 | H9 | 165.8° | 150.0° |
| N | C12 | N3 | N5 | 179.9° | 180.0° |
| N | C12 | N3 | C13 | 180.0° | 179.9° |
| N | C12 | N5 | C17 | 180.0° | 180.0° |
| N | C12 | N3 | H3 | 0.0° | 0.0° |
| C12 | N | C | H5 | 0.0° | 90.0° |
| C12 | N | C | H6 | 119.9° | 149.9° |
| C12 | N | C | H7 | 120.1° | 30.0° |
| C12 | N | C1 | H8 | 132.9° | 150.0° |
| C12 | N | C1 | H9 | 14.2° | 30.1° |
| C12 | N3 | C13 | H3 | 180.0° | 179.9° |
| N3 | C12 | N5 | C17 | 0.0° | 0.0° |
| C12 | N3 | C13 | C17 | 0.0° | 0.0° |
| C12 | N3 | C13 | C14 | 180.0° | 179.7° |
| N5 | C12 | N3 | C13 | 0.0° | 0.0° |
| C12 | N5 | C17 | C13 | 0.0° | 0.0° |
| C12 | N5 | C17 | N4 | 180.0° | 180.0° |
| N5 | C12 | N3 | H3 | 180.0° | 180.0° |
| N3 | C13 | C17 | N5 | 0.0° | 0.0° |
| N3 | C13 | C17 | C14 | 180.0° | 179.8° |
| N3 | C13 | C17 | N4 | 180.0° | 180.0° |
| N3 | C13 | C14 | C15 | 179.9° | 179.9° |
| N3 | C13 | C14 | H2 | 0.1° | 0.0° |
| N5 | C17 | C13 | N4 | 180.0° | 180.0° |
| N5 | C17 | C13 | C14 | 180.0° | 179.8° |
| N5 | C17 | N4 | C16 | 180.0° | 180.0° |
| C17 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C17 | N4 | C16 | 0.0° | 0.0° |
| C17 | C13 | C14 | H2 | 180.0° | 179.7° |
| C17 | C13 | N3 | H3 | 180.0° | 180.0° |
| C14 | C13 | C17 | N4 | 0.0° | 0.2° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | N3 | H3 | 0.0° | 0.2° |
| C17 | N4 | C16 | C15 | 0.0° | 0.3° |
| C17 | N4 | C16 | CL2 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.1° | 0.3° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | CL2 | 180.0° | 179.9° |
| N4 | C16 | C15 | CL2 | 180.0° | 179.8° |
| N4 | C16 | C15 | H1 | 179.9° | 179.7° |
| C16 | C15 | C14 | H2 | 179.9° | 180.0° |
| CL2 | C16 | C15 | H1 | 0.1° | 0.0° |
| H1 | C15 | C14 | H2 | 0.1° | 0.1° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | C2 | H10 | 179.5° | 180.0° |
| H8 | C1 | C2 | H11 | 61.0° | 60.0° |
| H9 | C1 | C2 | H10 | 60.8° | 60.0° |
| H9 | C1 | C2 | H11 | 179.8° | 180.0° |
| H10 | C2 | N1 | H12 | 176.0° | 58.8° |
| H11 | C2 | N1 | H12 | 56.6° | 178.7° |
| H12 | N1 | C3 | H14 | 78.1° | 158.2° |
| H14 | C3 | C4 | H18 | 51.8° | 167.8° |
| H14 | C3 | C4 | H19 | 67.9° | 46.9° |
| H15 | N2 | C5 | H16 | 145.9° | 59.0° |
| H15 | N2 | C5 | H17 | 26.5° | 61.4° |
| H16 | C5 | C4 | H18 | 173.2° | 171.0° |
| H16 | C5 | C4 | H19 | 53.5° | 68.2° |
| H17 | C5 | C4 | H18 | 53.8° | 68.5° |
| H17 | C5 | C4 | H19 | 65.9° | 52.3° |
