WQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C5 | sing | 1.40Å | 1.38Å | |
| C5 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.35Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.73Å | |
| C13 | N4 | sing | 1.39Å | 1.36Å | |
| N4 | C17 | sing | 1.47Å | 1.46Å | |
| N4 | C14 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | N5 | sing | 1.47Å | 1.48Å | |
| C15 | N5 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H20 | sing | 1.01Å | 1.00Å | |
| N5 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C1 | 109.2° | 109.6° |
| N1 | C4 | C3 | 109.5° | 109.4° |
| C4 | N1 | H1 | 109.5° | 109.5° |
| C4 | N1 | H2 | 109.6° | 109.5° |
| N1 | C4 | H9 | 109.5° | 109.4° |
| N1 | C4 | H10 | 109.5° | 109.5° |
| N1 | C1 | C2 | 109.6° | 109.5° |
| C1 | N1 | H1 | 109.5° | 109.5° |
| C1 | N1 | H2 | 109.6° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C4 | C3 | N2 | 111.0° | 109.4° |
| C3 | C4 | H9 | 109.5° | 109.4° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C4 | C3 | H8 | 109.1° | 109.4° |
| C4 | C3 | H7 | 109.1° | 109.5° |
| C1 | C2 | N2 | 111.7° | 109.4° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C1 | C2 | H6 | 108.9° | 109.5° |
| C3 | N2 | C2 | 118.2° | 110.8° |
| C3 | N2 | C5 | 123.4° | 111.0° |
| N2 | C3 | H8 | 109.1° | 109.5° |
| N2 | C3 | H7 | 109.1° | 109.5° |
| C2 | N2 | C5 | 118.3° | 111.0° |
| N2 | C2 | H5 | 108.9° | 109.5° |
| N2 | C2 | H6 | 108.9° | 109.5° |
| N2 | C5 | C10 | 120.5° | 119.7° |
| N2 | C5 | C6 | 120.1° | 119.7° |
| C10 | C5 | C6 | 119.4° | 120.5° |
| C5 | C10 | C9 | 120.8° | 121.0° |
| C5 | C10 | H13 | 119.6° | 119.5° |
| C5 | C6 | C7 | 120.8° | 119.5° |
| C5 | C6 | H11 | 119.6° | 120.3° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C9 | C10 | H13 | 119.6° | 119.5° |
| C10 | C9 | H12 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.3° | 119.7° |
| C6 | C7 | C11 | 121.4° | 121.1° |
| C7 | C6 | H11 | 119.6° | 120.2° |
| C9 | C8 | C7 | 119.3° | 119.3° |
| C9 | C8 | N3 | 119.6° | 120.8° |
| C8 | C9 | H12 | 119.8° | 120.0° |
| C8 | C7 | C11 | 119.3° | 119.1° |
| C7 | C8 | N3 | 121.1° | 119.9° |
| C7 | C11 | C12 | 119.1° | 118.3° |
| C7 | C11 | H14 | 120.4° | 120.9° |
| C8 | N3 | C13 | 118.8° | 121.3° |
| C11 | C12 | C13 | 119.8° | 119.8° |
| C11 | C12 | CL1 | 118.9° | 120.1° |
| C12 | C11 | H14 | 120.5° | 120.8° |
| N3 | C13 | C12 | 122.0° | 121.6° |
| N3 | C13 | N4 | 114.3° | 119.2° |
| C13 | C12 | CL1 | 121.3° | 120.1° |
| C12 | C13 | N4 | 123.8° | 119.2° |
| C13 | N4 | C17 | 121.3° | 111.0° |
| C13 | N4 | C14 | 125.8° | 111.0° |
| C17 | N4 | C14 | 112.9° | 110.8° |
| N4 | C17 | C16 | 110.3° | 109.3° |
| N4 | C17 | H23 | 109.2° | 109.5° |
| N4 | C17 | H24 | 109.3° | 109.5° |
| N4 | C14 | C15 | 111.1° | 109.4° |
| N4 | C14 | H16 | 109.1° | 109.5° |
| N4 | C14 | H15 | 109.1° | 109.5° |
| C17 | C16 | N5 | 110.7° | 109.5° |
| C16 | C17 | H23 | 109.3° | 109.5° |
| C16 | C17 | H24 | 109.3° | 109.5° |
| C17 | C16 | H22 | 109.2° | 109.5° |
| C17 | C16 | H21 | 109.2° | 109.5° |
| C14 | C15 | N5 | 110.4° | 109.5° |
| C14 | C15 | H17 | 109.2° | 109.5° |
| C14 | C15 | H18 | 109.2° | 109.5° |
| C15 | C14 | H16 | 109.1° | 109.5° |
| C15 | C14 | H15 | 109.1° | 109.5° |
| C16 | N5 | C15 | 111.6° | 109.5° |
| N5 | C16 | H22 | 109.1° | 109.5° |
| N5 | C16 | H21 | 109.2° | 109.4° |
| C16 | N5 | H20 | 108.9° | 109.5° |
| C16 | N5 | H19 | 109.0° | 109.5° |
| N5 | C15 | H17 | 109.2° | 109.4° |
| N5 | C15 | H18 | 109.2° | 109.5° |
| C15 | N5 | H20 | 109.0° | 109.4° |
| C15 | N5 | H19 | 108.9° | 109.4° |
| H1 | N1 | H2 | 109.4° | 109.4° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.4° |
| H22 | C16 | H21 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H20 | N5 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C1 | H1 | 119.9° | 120.1° |
| C4 | N1 | C1 | H2 | 120.0° | 120.0° |
| N1 | C4 | C3 | H9 | 120.0° | 119.9° |
| N1 | C4 | C3 | H10 | 120.0° | 120.0° |
| C4 | N1 | C1 | C2 | 63.2° | 60.7° |
| N1 | C4 | C3 | N2 | 53.3° | 59.2° |
| C4 | N1 | H1 | H2 | 120.1° | 119.9° |
| N1 | C4 | H9 | H10 | 120.0° | 120.0° |
| C4 | N1 | C1 | H4 | 176.8° | 179.3° |
| C4 | N1 | C1 | H3 | 56.8° | 59.3° |
| N1 | C4 | C3 | H8 | 173.5° | 179.1° |
| N1 | C4 | C3 | H7 | 67.0° | 60.8° |
| C1 | N1 | C4 | C3 | 64.4° | 60.7° |
| N1 | C1 | C2 | H4 | 120.0° | 120.0° |
| N1 | C1 | C2 | H3 | 120.0° | 120.0° |
| N1 | C1 | C2 | N2 | 51.3° | 59.2° |
| C1 | N1 | H1 | H2 | 120.1° | 120.0° |
| C1 | N1 | C4 | H9 | 55.6° | 59.2° |
| C1 | N1 | C4 | H10 | 175.6° | 179.3° |
| N1 | C1 | H4 | H3 | 120.0° | 120.0° |
| N1 | C1 | C2 | H5 | 69.1° | 60.8° |
| N1 | C1 | C2 | H6 | 171.6° | 179.2° |
| C4 | C3 | N2 | H8 | 120.2° | 119.9° |
| C4 | C3 | N2 | H7 | 120.2° | 120.0° |
| C4 | C3 | N2 | C2 | 44.4° | 58.6° |
| C4 | C3 | N2 | C5 | 139.8° | 177.6° |
| C3 | C4 | N1 | H1 | 55.5° | 59.4° |
| C3 | C4 | N1 | H2 | 175.6° | 179.2° |
| C3 | C4 | H9 | H10 | 120.0° | 120.1° |
| C4 | C3 | H8 | H7 | 119.3° | 120.0° |
| C1 | C2 | N2 | C3 | 43.6° | 58.5° |
| C1 | C2 | N2 | H5 | 120.4° | 120.0° |
| C1 | C2 | N2 | H6 | 120.3° | 120.0° |
| C1 | C2 | N2 | C5 | 140.4° | 177.6° |
| C2 | C1 | N1 | H1 | 56.7° | 59.3° |
| C2 | C1 | N1 | H2 | 176.8° | 179.2° |
| C2 | C1 | H4 | H3 | 119.9° | 120.0° |
| C1 | C2 | H5 | H6 | 119.0° | 120.1° |
| C3 | N2 | C2 | C5 | 176.0° | 123.9° |
| C3 | N2 | C5 | C10 | 38.2° | 123.7° |
| C3 | N2 | C5 | C6 | 141.9° | 56.3° |
| N2 | C3 | C4 | H9 | 66.7° | 60.7° |
| N2 | C3 | C4 | H10 | 173.3° | 179.2° |
| C3 | N2 | C2 | H5 | 76.8° | 61.4° |
| C3 | N2 | C2 | H6 | 163.9° | 178.5° |
| N2 | C3 | H8 | H7 | 119.3° | 120.1° |
| C2 | N2 | C5 | C10 | 146.0° | 0.0° |
| C2 | N2 | C5 | C6 | 33.8° | 179.9° |
| N2 | C2 | C1 | H4 | 171.3° | 179.1° |
| N2 | C2 | C1 | H3 | 68.8° | 60.9° |
| N2 | C2 | H5 | H6 | 119.0° | 120.1° |
| C2 | N2 | C3 | H8 | 164.6° | 178.5° |
| C2 | N2 | C3 | H7 | 75.8° | 61.4° |
| N2 | C5 | C10 | C6 | 179.9° | 180.0° |
| N2 | C5 | C10 | C9 | 179.6° | 180.0° |
| N2 | C5 | C6 | C7 | 179.6° | 179.9° |
| N2 | C5 | C6 | H11 | 0.4° | 0.0° |
| N2 | C5 | C10 | H13 | 0.4° | 0.1° |
| C5 | N2 | C2 | H5 | 99.2° | 62.5° |
| C5 | N2 | C2 | H6 | 20.1° | 57.6° |
| C5 | N2 | C3 | H8 | 19.6° | 57.6° |
| C5 | N2 | C3 | H7 | 99.9° | 62.4° |
| C5 | C10 | C9 | H13 | 180.0° | 179.9° |
| C10 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C5 | C6 | H11 | 179.7° | 180.0° |
| C5 | C10 | C9 | H12 | 179.8° | 180.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.1° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | C11 | 179.7° | 180.0° |
| C6 | C5 | C10 | H13 | 179.8° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | N3 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | C11 | 180.0° | 179.9° |
| C6 | C7 | C8 | N3 | 179.7° | 179.9° |
| C6 | C7 | C11 | C12 | 179.9° | 179.9° |
| C6 | C7 | C11 | H14 | 0.1° | 0.1° |
| C9 | C8 | C7 | N3 | 179.4° | 180.0° |
| C9 | C8 | C7 | C11 | 179.7° | 179.9° |
| C9 | C8 | N3 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | H13 | 179.8° | 179.9° |
| C8 | C7 | C11 | C12 | 0.1° | 0.0° |
| C7 | C8 | N3 | C13 | 0.5° | 0.0° |
| C8 | C7 | C6 | H11 | 179.7° | 180.0° |
| C8 | C7 | C11 | H14 | 179.9° | 179.9° |
| C7 | C8 | C9 | H12 | 179.8° | 180.0° |
| C11 | C7 | C8 | N3 | 0.3° | 0.1° |
| C7 | C11 | C12 | H14 | 180.0° | 180.0° |
| C7 | C11 | C12 | C13 | 0.4° | 0.0° |
| C7 | C11 | C12 | CL1 | 179.5° | 179.9° |
| C11 | C7 | C6 | H11 | 0.3° | 0.1° |
| C8 | N3 | C13 | C12 | 0.2° | 0.0° |
| C8 | N3 | C13 | N4 | 179.9° | 180.0° |
| N3 | C8 | C9 | H12 | 0.3° | 0.0° |
| C11 | C12 | C13 | N3 | 0.2° | 0.0° |
| C11 | C12 | C13 | CL1 | 179.9° | 179.9° |
| C11 | C12 | C13 | N4 | 179.7° | 180.0° |
| N3 | C13 | C12 | N4 | 179.9° | 180.0° |
| N3 | C13 | C12 | CL1 | 179.7° | 180.0° |
| N3 | C13 | N4 | C17 | 21.1° | 64.3° |
| N3 | C13 | N4 | C14 | 158.3° | 59.4° |
| C12 | C13 | N4 | C17 | 159.0° | 115.8° |
| C12 | C13 | N4 | C14 | 21.6° | 120.5° |
| C13 | C12 | C11 | H14 | 179.6° | 180.0° |
| CL1 | C12 | C13 | N4 | 0.4° | 0.1° |
| CL1 | C12 | C11 | H14 | 0.5° | 0.1° |
| C13 | N4 | C17 | C14 | 179.5° | 123.9° |
| C13 | N4 | C17 | C16 | 143.4° | 177.6° |
| C13 | N4 | C14 | C15 | 155.0° | 177.6° |
| C13 | N4 | C17 | H23 | 96.4° | 62.4° |
| C13 | N4 | C17 | H24 | 23.3° | 57.6° |
| C13 | N4 | C14 | H16 | 84.7° | 57.6° |
| C13 | N4 | C14 | H15 | 34.8° | 62.4° |
| N4 | C17 | C16 | H23 | 120.1° | 120.0° |
| N4 | C17 | C16 | H24 | 120.1° | 120.0° |
| C17 | N4 | C14 | C15 | 24.4° | 58.6° |
| N4 | C17 | C16 | N5 | 64.9° | 59.2° |
| N4 | C17 | H23 | H24 | 119.6° | 120.0° |
| C17 | N4 | C14 | H16 | 95.8° | 178.6° |
| C17 | N4 | C14 | H15 | 144.7° | 61.4° |
| N4 | C17 | C16 | H22 | 175.0° | 60.8° |
| N4 | C17 | C16 | H21 | 55.3° | 179.2° |
| C14 | N4 | C17 | C16 | 37.1° | 58.6° |
| N4 | C14 | C15 | H16 | 120.2° | 120.0° |
| N4 | C14 | C15 | H15 | 120.3° | 120.0° |
| N4 | C14 | C15 | N5 | 64.4° | 59.2° |
| N4 | C14 | C15 | H17 | 175.5° | 179.2° |
| N4 | C14 | C15 | H18 | 55.8° | 60.8° |
| C14 | N4 | C17 | H23 | 83.0° | 61.4° |
| C14 | N4 | C17 | H24 | 157.2° | 178.6° |
| N4 | C14 | H16 | H15 | 119.3° | 120.1° |
| C17 | C16 | N5 | H22 | 120.2° | 120.1° |
| C17 | C16 | N5 | H21 | 120.2° | 120.0° |
| C17 | C16 | N5 | C15 | 24.7° | 60.8° |
| C16 | C17 | H23 | H24 | 119.6° | 120.1° |
| C17 | C16 | H22 | H21 | 119.4° | 120.0° |
| C17 | C16 | N5 | H20 | 95.6° | 59.2° |
| C17 | C16 | N5 | H19 | 145.0° | 179.2° |
| C14 | C15 | N5 | C16 | 36.0° | 60.8° |
| C14 | C15 | N5 | H17 | 120.1° | 120.0° |
| C14 | C15 | N5 | H18 | 120.1° | 120.1° |
| C14 | C15 | H17 | H18 | 119.6° | 120.1° |
| C15 | C14 | H16 | H15 | 119.2° | 120.1° |
| C14 | C15 | N5 | H20 | 156.4° | 59.3° |
| C14 | C15 | N5 | H19 | 84.3° | 179.2° |
| C16 | N5 | C15 | H20 | 120.3° | 120.1° |
| C16 | N5 | C15 | H19 | 120.3° | 120.1° |
| C16 | N5 | C15 | H17 | 156.2° | 179.3° |
| C16 | N5 | C15 | H18 | 84.1° | 59.3° |
| N5 | C16 | C17 | H23 | 55.2° | 60.7° |
| N5 | C16 | C17 | H24 | 175.0° | 179.2° |
| N5 | C16 | H22 | H21 | 119.4° | 119.9° |
| C16 | N5 | H20 | H19 | 119.1° | 120.1° |
| N5 | C15 | H17 | H18 | 119.6° | 119.9° |
| N5 | C15 | C14 | H16 | 55.9° | 179.2° |
| N5 | C15 | C14 | H15 | 175.4° | 60.8° |
| C15 | N5 | C16 | H22 | 144.9° | 59.3° |
| C15 | N5 | C16 | H21 | 95.4° | 179.3° |
| C15 | N5 | H20 | H19 | 119.0° | 119.9° |
| H1 | N1 | C4 | H9 | 175.5° | 179.3° |
| H1 | N1 | C4 | H10 | 64.5° | 60.7° |
| H1 | N1 | C1 | H4 | 63.3° | 60.7° |
| H1 | N1 | C1 | H3 | 176.7° | 179.3° |
| H2 | N1 | C4 | H9 | 64.4° | 60.8° |
| H2 | N1 | C4 | H10 | 55.6° | 59.2° |
| H2 | N1 | C1 | H4 | 56.8° | 59.2° |
| H2 | N1 | C1 | H3 | 63.2° | 60.8° |
| H9 | C4 | C3 | H8 | 53.5° | 59.2° |
| H9 | C4 | C3 | H7 | 173.0° | 179.2° |
| H10 | C4 | C3 | H8 | 66.5° | 60.8° |
| H10 | C4 | C3 | H7 | 53.0° | 59.2° |
| H13 | C10 | C9 | H12 | 0.2° | 0.1° |
| H17 | C15 | C14 | H16 | 64.2° | 60.9° |
| H17 | C15 | C14 | H15 | 55.3° | 59.1° |
| H17 | C15 | N5 | H20 | 83.5° | 60.7° |
| H17 | C15 | N5 | H19 | 35.9° | 59.2° |
| H18 | C15 | C14 | H16 | 176.0° | 59.2° |
| H18 | C15 | C14 | H15 | 64.5° | 179.2° |
| H18 | C15 | N5 | H20 | 36.2° | 179.4° |
| H18 | C15 | N5 | H19 | 155.6° | 60.8° |
| H23 | C17 | C16 | H22 | 64.9° | 179.2° |
| H23 | C17 | C16 | H21 | 175.4° | 59.2° |
| H24 | C17 | C16 | H22 | 54.8° | 59.2° |
| H24 | C17 | C16 | H21 | 64.8° | 60.8° |
| H4 | C1 | C2 | H5 | 51.0° | 59.2° |
| H4 | C1 | C2 | H6 | 68.3° | 60.8° |
| H3 | C1 | C2 | H5 | 170.9° | 179.2° |
| H3 | C1 | C2 | H6 | 51.6° | 59.1° |
| H22 | C16 | N5 | H20 | 24.6° | 179.3° |
| H22 | C16 | N5 | H19 | 94.8° | 60.7° |
| H21 | C16 | N5 | H20 | 144.2° | 60.7° |
| H21 | C16 | N5 | H19 | 24.9° | 59.3° |
