QW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N17 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| N17 | C15 | sing | 1.35Å | 1.31Å | |
| N23 | C19 | doub | 1.31Å | 1.35Å | Aromatic |
| N23 | C22 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.35Å | 1.34Å | Aromatic |
| N9 | N10 | doub | 1.29Å | 1.35Å | Aromatic |
| N9 | N8 | sing | 1.41Å | 1.35Å | Aromatic |
| C13 | C1 | sing | 1.47Å | 1.42Å | |
| C13 | C14 | doub | 1.35Å | 1.44Å | |
| N10 | N11 | sing | 1.28Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.49Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C1 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| CL7 | C4 | sing | 1.74Å | 1.75Å | |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | CL24 | sing | 1.74Å | 1.71Å | |
| C22 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| C3 | N8 | sing | 1.40Å | 1.40Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| N8 | C12 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.30Å | Aromatic |
| C21 | C30 | sing | 1.48Å | 1.40Å | |
| C30 | C29 | doub | 1.40Å | 1.42Å | Aromatic |
| C30 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| C28 | C26 | doub | 1.39Å | 1.37Å | Aromatic |
| C27 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.37Å | Aromatic |
| C26 | N31 | sing | 1.37Å | 1.36Å | Aromatic |
| C25 | C33 | sing | 1.46Å | 1.40Å | Aromatic |
| N31 | N32 | sing | 1.40Å | 1.36Å | Aromatic |
| C33 | N34 | sing | 1.40Å | 1.41Å | |
| C33 | N32 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| N31 | H9 | sing | 0.97Å | 1.00Å | |
| N34 | H10 | sing | 0.97Å | 1.00Å | |
| N34 | H11 | sing | 0.97Å | 1.00Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C18 | C19 | 111.9° | 109.5° |
| C18 | N17 | C15 | 119.3° | 120.0° |
| N17 | C18 | H5 | 108.8° | 109.5° |
| N17 | C18 | H6 | 108.9° | 109.5° |
| C18 | N17 | H15 | 120.4° | 120.0° |
| C18 | C19 | N23 | 125.8° | 125.5° |
| C18 | C19 | N20 | 122.2° | 125.5° |
| C19 | C18 | H5 | 108.9° | 109.4° |
| C19 | C18 | H6 | 108.8° | 109.5° |
| N17 | C15 | C14 | 117.9° | 120.0° |
| N17 | C15 | O16 | 123.8° | 120.0° |
| C15 | N17 | H15 | 120.3° | 120.0° |
| C19 | N23 | C22 | 104.9° | 109.5° |
| N23 | C19 | N20 | 111.9° | 109.1° |
| N23 | C22 | CL24 | 119.2° | 126.0° |
| N23 | C22 | C21 | 110.2° | 107.9° |
| C19 | N20 | C21 | 108.1° | 107.1° |
| C19 | N20 | H13 | 125.9° | 126.5° |
| N10 | N9 | N8 | 108.5° | 106.6° |
| N9 | N10 | N11 | 106.4° | 110.2° |
| N9 | N8 | C3 | 127.0° | 127.3° |
| N9 | N8 | C12 | 106.4° | 105.2° |
| C1 | C13 | C14 | 120.7° | 120.0° |
| C13 | C1 | C2 | 120.2° | 120.2° |
| C13 | C1 | C3 | 121.6° | 120.2° |
| C1 | C13 | H17 | 119.6° | 120.0° |
| C13 | C14 | C15 | 124.2° | 120.0° |
| C13 | C14 | H16 | 117.9° | 120.0° |
| C14 | C13 | H17 | 119.6° | 120.0° |
| N10 | N11 | C12 | 108.2° | 110.7° |
| C1 | C2 | C4 | 119.2° | 119.9° |
| C2 | C1 | C3 | 118.2° | 119.5° |
| C1 | C2 | H1 | 120.4° | 120.1° |
| C2 | C4 | CL7 | 117.0° | 119.9° |
| C2 | C4 | C6 | 121.6° | 120.3° |
| C4 | C2 | H1 | 120.4° | 120.0° |
| C14 | C15 | O16 | 118.3° | 120.0° |
| C15 | C14 | H16 | 117.9° | 120.0° |
| C1 | C3 | N8 | 121.0° | 120.1° |
| C1 | C3 | C5 | 121.8° | 119.8° |
| CL7 | C4 | C6 | 121.3° | 119.8° |
| C4 | C6 | C5 | 119.7° | 120.4° |
| C4 | C6 | H3 | 120.1° | 119.8° |
| CL24 | C22 | C21 | 130.6° | 126.1° |
| C22 | C21 | N20 | 104.8° | 106.4° |
| C22 | C21 | C30 | 130.6° | 126.8° |
| N8 | C3 | C5 | 117.2° | 120.1° |
| C3 | N8 | C12 | 126.2° | 127.4° |
| C3 | C5 | C6 | 119.6° | 120.1° |
| C3 | C5 | H2 | 120.2° | 120.0° |
| N20 | C21 | C30 | 124.3° | 126.8° |
| C21 | N20 | H13 | 125.9° | 126.4° |
| N8 | C12 | N11 | 110.3° | 107.3° |
| N8 | C12 | H4 | 124.8° | 126.4° |
| C6 | C5 | H2 | 120.2° | 119.9° |
| C5 | C6 | H3 | 120.2° | 119.8° |
| N11 | C12 | H4 | 124.9° | 126.3° |
| C21 | C30 | C29 | 120.3° | 119.8° |
| C21 | C30 | C28 | 122.4° | 119.8° |
| C29 | C30 | C28 | 117.3° | 120.3° |
| C30 | C29 | C27 | 120.6° | 120.4° |
| C30 | C29 | H12 | 119.7° | 119.8° |
| C30 | C28 | C26 | 120.7° | 119.7° |
| C30 | C28 | H8 | 119.7° | 120.2° |
| C29 | C27 | C25 | 120.2° | 120.0° |
| C29 | C27 | H7 | 119.9° | 120.0° |
| C27 | C29 | H12 | 119.7° | 119.8° |
| C28 | C26 | C25 | 121.2° | 119.6° |
| C28 | C26 | N31 | 131.4° | 133.7° |
| C26 | C28 | H8 | 119.6° | 120.2° |
| C27 | C25 | C26 | 120.0° | 120.0° |
| C27 | C25 | C33 | 133.9° | 133.8° |
| C25 | C27 | H7 | 119.9° | 120.0° |
| C25 | C26 | N31 | 107.4° | 106.8° |
| C26 | C25 | C33 | 106.1° | 106.2° |
| C26 | N31 | N32 | 110.2° | 109.2° |
| C26 | N31 | H9 | 124.9° | 125.4° |
| C25 | C33 | N34 | 129.2° | 126.1° |
| C25 | C33 | N32 | 109.6° | 107.7° |
| N31 | N32 | C33 | 106.7° | 110.1° |
| N32 | N31 | H9 | 124.9° | 125.4° |
| N34 | C33 | N32 | 121.3° | 126.2° |
| C33 | N34 | H10 | 109.5° | 120.0° |
| C33 | N34 | H11 | 109.5° | 120.0° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H10 | N34 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C18 | C19 | H5 | 120.3° | 120.0° |
| N17 | C18 | C19 | H6 | 120.4° | 120.0° |
| C18 | N17 | C15 | H15 | 180.0° | 180.0° |
| N17 | C18 | C19 | N23 | 75.2° | 85.3° |
| N17 | C18 | C19 | N20 | 109.1° | 95.0° |
| C18 | N17 | C15 | C14 | 175.0° | 180.0° |
| C18 | N17 | C15 | O16 | 4.7° | 0.0° |
| N17 | C18 | H5 | H6 | 118.9° | 120.0° |
| C19 | C18 | N17 | C15 | 74.4° | 180.0° |
| C18 | C19 | N23 | N20 | 176.1° | 179.7° |
| C18 | C19 | N23 | C22 | 176.6° | 180.0° |
| C18 | C19 | N20 | C21 | 178.2° | 180.0° |
| C19 | C18 | H5 | H6 | 118.9° | 120.0° |
| C18 | C19 | N20 | H13 | 1.8° | 0.0° |
| C19 | C18 | N17 | H15 | 105.6° | 0.0° |
| N17 | C15 | C14 | C13 | 20.4° | 180.0° |
| N17 | C15 | C14 | O16 | 179.7° | 180.0° |
| C15 | N17 | C18 | H5 | 45.9° | 60.0° |
| C15 | N17 | C18 | H6 | 165.2° | 60.0° |
| N17 | C15 | C14 | H16 | 159.6° | 0.0° |
| C19 | N23 | C22 | CL24 | 178.6° | 180.0° |
| C19 | N23 | C22 | C21 | 1.0° | 0.1° |
| N23 | C19 | N20 | C21 | 1.9° | 0.3° |
| N23 | C19 | C18 | H5 | 164.5° | 34.7° |
| N23 | C19 | C18 | H6 | 45.2° | 154.7° |
| N23 | C19 | N20 | H13 | 178.1° | 179.7° |
| C22 | N23 | C19 | N20 | 0.5° | 0.2° |
| N23 | C22 | CL24 | C21 | 179.6° | 179.9° |
| N23 | C22 | C21 | N20 | 2.1° | 0.0° |
| N23 | C22 | C21 | C30 | 175.8° | 179.9° |
| C19 | N20 | C21 | C22 | 2.4° | 0.2° |
| C19 | N20 | C21 | H13 | 180.0° | 180.0° |
| C19 | N20 | C21 | C30 | 176.5° | 180.0° |
| N20 | C19 | C18 | H5 | 11.3° | 145.0° |
| N20 | C19 | C18 | H6 | 130.5° | 25.0° |
| N10 | N9 | N8 | C3 | 176.5° | 180.0° |
| N10 | N9 | N8 | C12 | 3.9° | 0.0° |
| N9 | N10 | N11 | C12 | 1.8° | 0.0° |
| N8 | N9 | N10 | N11 | 1.4° | 0.0° |
| N9 | N8 | C3 | C1 | 122.4° | 47.9° |
| N9 | N8 | C3 | C12 | 171.2° | 180.0° |
| N9 | N8 | C3 | C5 | 56.7° | 132.2° |
| N9 | N8 | C12 | N11 | 5.2° | 0.0° |
| N9 | N8 | C12 | H4 | 174.8° | 180.0° |
| C1 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C1 | C2 | C3 | 176.8° | 179.7° |
| C13 | C1 | C2 | C4 | 178.0° | 179.7° |
| C1 | C13 | C14 | C15 | 179.5° | 180.0° |
| C13 | C1 | C3 | N8 | 0.1° | 0.2° |
| C13 | C1 | C3 | C5 | 178.9° | 179.7° |
| C13 | C1 | C2 | H1 | 2.0° | 0.3° |
| C1 | C13 | C14 | H16 | 0.5° | 0.0° |
| C14 | C13 | C1 | C2 | 49.2° | 15.3° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | O16 | 159.9° | 0.0° |
| C14 | C13 | C1 | C3 | 134.1° | 164.5° |
| N10 | N11 | C12 | N8 | 4.4° | 0.0° |
| N10 | N11 | C12 | H4 | 175.6° | 180.0° |
| C1 | C2 | C4 | H1 | 180.0° | 180.0° |
| C1 | C2 | C4 | CL7 | 177.6° | 180.0° |
| C1 | C2 | C4 | C6 | 0.0° | 0.0° |
| C2 | C1 | C3 | N8 | 176.8° | 179.9° |
| C2 | C1 | C3 | C5 | 2.2° | 0.0° |
| C2 | C1 | C13 | H17 | 130.8° | 164.7° |
| C4 | C2 | C1 | C3 | 1.2° | 0.0° |
| C2 | C4 | CL7 | C6 | 177.7° | 179.9° |
| C2 | C4 | C6 | C5 | 0.3° | 0.1° |
| C2 | C4 | C6 | H3 | 179.7° | 180.0° |
| C14 | C15 | N17 | H15 | 5.0° | 0.0° |
| C15 | C14 | C13 | H17 | 0.5° | 0.0° |
| O16 | C15 | N17 | H15 | 175.3° | 180.0° |
| O16 | C15 | C14 | H16 | 20.1° | 180.0° |
| C1 | C3 | N8 | C5 | 179.1° | 179.9° |
| C1 | C3 | N8 | C12 | 48.8° | 132.1° |
| C1 | C3 | C5 | C6 | 1.9° | 0.1° |
| C3 | C1 | C2 | H1 | 178.8° | 180.0° |
| C1 | C3 | C5 | H2 | 178.1° | 180.0° |
| C3 | C1 | C13 | H17 | 45.9° | 15.5° |
| CL7 | C4 | C6 | C5 | 177.3° | 180.0° |
| CL7 | C4 | C2 | H1 | 2.3° | 0.0° |
| CL7 | C4 | C6 | H3 | 2.7° | 0.1° |
| C4 | C6 | C5 | C3 | 0.6° | 0.1° |
| C4 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C4 | C2 | H1 | 180.0° | 180.0° |
| C4 | C6 | C5 | H2 | 179.4° | 180.0° |
| CL24 | C22 | C21 | N20 | 177.4° | 179.9° |
| CL24 | C22 | C21 | C30 | 3.8° | 0.1° |
| C22 | C21 | N20 | C30 | 174.1° | 179.8° |
| C22 | C21 | C30 | C29 | 150.1° | 134.8° |
| C22 | C21 | C30 | C28 | 28.2° | 45.2° |
| C22 | C21 | N20 | H13 | 177.6° | 179.8° |
| N8 | C3 | C5 | C6 | 177.1° | 180.0° |
| C3 | N8 | C12 | N11 | 177.9° | 180.0° |
| N8 | C3 | C5 | H2 | 2.8° | 0.1° |
| C3 | N8 | C12 | H4 | 2.2° | 0.0° |
| C5 | C3 | N8 | C12 | 132.1° | 47.8° |
| C3 | C5 | C6 | H2 | 180.0° | 179.9° |
| C3 | C5 | C6 | H3 | 179.4° | 180.0° |
| N20 | C21 | C30 | C29 | 22.5° | 45.0° |
| N20 | C21 | C30 | C28 | 159.3° | 135.0° |
| N8 | C12 | N11 | H4 | 180.0° | 180.0° |
| C21 | C30 | C29 | C28 | 178.3° | 180.0° |
| C21 | C30 | C29 | C27 | 177.5° | 180.0° |
| C21 | C30 | C28 | C26 | 176.2° | 179.7° |
| C21 | C30 | C28 | H8 | 3.8° | 0.0° |
| C21 | C30 | C29 | H12 | 2.5° | 0.1° |
| C30 | C21 | N20 | H13 | 3.5° | 0.0° |
| C30 | C29 | C27 | H12 | 180.0° | 180.0° |
| C29 | C30 | C28 | C26 | 2.1° | 0.3° |
| C30 | C29 | C27 | C25 | 1.3° | 0.1° |
| C30 | C29 | C27 | H7 | 178.8° | 179.7° |
| C29 | C30 | C28 | H8 | 177.9° | 180.0° |
| C28 | C30 | C29 | C27 | 0.8° | 0.1° |
| C30 | C28 | C26 | H8 | 180.0° | 179.7° |
| C30 | C28 | C26 | C25 | 1.3° | 0.6° |
| C30 | C28 | C26 | N31 | 177.8° | 180.0° |
| C28 | C30 | C29 | H12 | 179.2° | 179.9° |
| C29 | C27 | C25 | H7 | 180.0° | 179.6° |
| C29 | C27 | C25 | C26 | 2.1° | 0.4° |
| C29 | C27 | C25 | C33 | 177.1° | 179.7° |
| C28 | C26 | C25 | C27 | 0.9° | 0.6° |
| C28 | C26 | C25 | N31 | 179.3° | 179.6° |
| C28 | C26 | C25 | C33 | 178.6° | 179.4° |
| C28 | C26 | N31 | N32 | 179.8° | 179.3° |
| C28 | C26 | N31 | H9 | 0.2° | 0.0° |
| C27 | C25 | C26 | C33 | 179.4° | 179.9° |
| C27 | C25 | C26 | N31 | 179.9° | 179.8° |
| C27 | C25 | C33 | N34 | 0.1° | 0.0° |
| C27 | C25 | C33 | N32 | 178.5° | 179.9° |
| C25 | C27 | C29 | H12 | 178.7° | 179.9° |
| C25 | C26 | N31 | N32 | 1.0° | 0.2° |
| C26 | C25 | C33 | N34 | 179.4° | 179.9° |
| C26 | C25 | C33 | N32 | 2.2° | 0.0° |
| C26 | C25 | C27 | H7 | 177.9° | 180.0° |
| C25 | C26 | C28 | H8 | 178.7° | 179.7° |
| C25 | C26 | N31 | H9 | 179.0° | 179.4° |
| N31 | C26 | C25 | C33 | 0.7° | 0.1° |
| C26 | N31 | N32 | H9 | 180.0° | 179.2° |
| C26 | N31 | N32 | C33 | 2.4° | 0.2° |
| N31 | C26 | C28 | H8 | 2.2° | 0.3° |
| C25 | C33 | N32 | N31 | 2.8° | 0.1° |
| C25 | C33 | N34 | N32 | 178.2° | 179.9° |
| C33 | C25 | C27 | H7 | 2.9° | 0.1° |
| C25 | C33 | N34 | H10 | 178.2° | 180.0° |
| C25 | C33 | N34 | H11 | 58.2° | 0.0° |
| N31 | N32 | C33 | N34 | 178.7° | 179.8° |
| C33 | N34 | H10 | H11 | 120.0° | 180.0° |
| C33 | N32 | N31 | H9 | 177.6° | 179.4° |
| N32 | C33 | N34 | H10 | 0.0° | 0.0° |
| N32 | C33 | N34 | H11 | 120.0° | 179.9° |
| H2 | C5 | C6 | H3 | 0.6° | 0.1° |
| H5 | C18 | N17 | H15 | 134.0° | 120.0° |
| H6 | C18 | N17 | H15 | 14.8° | 120.0° |
| H7 | C27 | C29 | H12 | 1.2° | 0.3° |
| H16 | C14 | C13 | H17 | 179.5° | NaN° |
