QB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.51Å | 1.50Å | |
| O06 | C05 | doub | 1.21Å | 1.23Å | |
| C05 | N07 | sing | 1.35Å | 1.36Å | |
| N07 | C09 | sing | 1.40Å | 1.42Å | |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.37Å | |
| O18 | C19 | sing | 1.43Å | 1.44Å | |
| C17 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C33 | sing | 1.48Å | 1.49Å | |
| C19 | C22 | sing | 1.51Å | 1.50Å | |
| C33 | O34 | doub | 1.22Å | 1.23Å | |
| C33 | N35 | sing | 1.35Å | 1.34Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| N35 | C37 | sing | 1.46Å | 1.46Å | |
| C31 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C40 | sing | 1.53Å | 1.51Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C43 | sing | 1.51Å | 1.50Å | |
| C29 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| N50 | C43 | sing | 1.34Å | 1.38Å | Aromatic |
| N50 | C48 | doub | 1.31Å | 1.32Å | Aromatic |
| C43 | C44 | doub | 1.35Å | 1.36Å | Aromatic |
| C48 | N46 | sing | 1.35Å | 1.34Å | Aromatic |
| C44 | N46 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| N07 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| N35 | H15 | sing | 0.97Å | 1.00Å | |
| C37 | H16 | sing | 1.09Å | 1.10Å | |
| C37 | H17 | sing | 1.09Å | 1.10Å | |
| C40 | H18 | sing | 1.09Å | 1.10Å | |
| C40 | H19 | sing | 1.09Å | 1.10Å | |
| C44 | H20 | sing | 1.08Å | 1.08Å | |
| N46 | H21 | sing | 0.97Å | 1.00Å | |
| C48 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C05 | O06 | 121.9° | 120.0° |
| C01 | C05 | N07 | 115.0° | 120.1° |
| C05 | C01 | H3 | 109.5° | 109.5° |
| C05 | C01 | H4 | 109.5° | 109.5° |
| C05 | C01 | H5 | 109.5° | 109.5° |
| O06 | C05 | N07 | 123.1° | 119.9° |
| C05 | N07 | C09 | 128.9° | 120.0° |
| C05 | N07 | H6 | 115.6° | 119.9° |
| N07 | C09 | C10 | 124.4° | 119.9° |
| N07 | C09 | C17 | 116.6° | 120.0° |
| C09 | N07 | H6 | 115.6° | 120.0° |
| C09 | C10 | C12 | 119.9° | 120.1° |
| C10 | C09 | C17 | 119.0° | 120.1° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C12 | C14 | 120.8° | 120.1° |
| C12 | C10 | H1 | 120.0° | 120.0° |
| C10 | C12 | H7 | 119.6° | 119.9° |
| C09 | C17 | O18 | 114.2° | 120.0° |
| C09 | C17 | C15 | 120.5° | 120.0° |
| C12 | C14 | C15 | 119.5° | 119.9° |
| C12 | C14 | C33 | 121.6° | 120.1° |
| C14 | C12 | H7 | 119.6° | 120.0° |
| C17 | O18 | C19 | 119.3° | 116.9° |
| O18 | C17 | C15 | 125.3° | 120.1° |
| O18 | C19 | C22 | 110.1° | 109.4° |
| O18 | C19 | H8 | 109.3° | 109.5° |
| O18 | C19 | H9 | 109.3° | 109.4° |
| C17 | C15 | C14 | 120.1° | 119.8° |
| C17 | C15 | H2 | 120.0° | 120.0° |
| C15 | C14 | C33 | 118.9° | 120.0° |
| C14 | C15 | H2 | 119.9° | 120.1° |
| C14 | C33 | O34 | 120.8° | 120.0° |
| C14 | C33 | N35 | 117.1° | 120.0° |
| C19 | C22 | C23 | 121.0° | 120.0° |
| C19 | C22 | C31 | 120.6° | 119.9° |
| C22 | C19 | H8 | 109.3° | 109.5° |
| C22 | C19 | H9 | 109.3° | 109.5° |
| O34 | C33 | N35 | 122.1° | 120.0° |
| C33 | N35 | C37 | 122.6° | 120.0° |
| C33 | N35 | H15 | 118.7° | 120.0° |
| C23 | C22 | C31 | 118.4° | 120.0° |
| C22 | C23 | C25 | 120.8° | 120.0° |
| C22 | C23 | H10 | 119.6° | 119.9° |
| C22 | C31 | C29 | 120.8° | 120.0° |
| C22 | C31 | H14 | 119.6° | 120.0° |
| C23 | C25 | C27 | 120.3° | 120.0° |
| C25 | C23 | H10 | 119.6° | 120.1° |
| C23 | C25 | H11 | 119.8° | 119.9° |
| N35 | C37 | C40 | 112.6° | 109.5° |
| C37 | N35 | H15 | 118.7° | 120.0° |
| N35 | C37 | H16 | 108.7° | 109.5° |
| N35 | C37 | H17 | 108.7° | 109.5° |
| C31 | C29 | C27 | 120.2° | 120.0° |
| C31 | C29 | H13 | 119.9° | 120.0° |
| C29 | C31 | H14 | 119.6° | 120.0° |
| C37 | C40 | C43 | 113.6° | 109.5° |
| C40 | C37 | H16 | 108.7° | 109.4° |
| C40 | C37 | H17 | 108.7° | 109.4° |
| C37 | C40 | H18 | 108.4° | 109.4° |
| C37 | C40 | H19 | 108.4° | 109.4° |
| C25 | C27 | C29 | 119.5° | 120.0° |
| C27 | C25 | H11 | 119.9° | 120.0° |
| C25 | C27 | H12 | 120.2° | 120.0° |
| C40 | C43 | N50 | 121.6° | 126.0° |
| C40 | C43 | C44 | 129.4° | 126.0° |
| C43 | C40 | H18 | 108.4° | 109.5° |
| C43 | C40 | H19 | 108.5° | 109.5° |
| C29 | C27 | H12 | 120.3° | 120.0° |
| C27 | C29 | H13 | 119.9° | 120.0° |
| C43 | N50 | C48 | 105.3° | 109.2° |
| N50 | C43 | C44 | 109.0° | 108.1° |
| N50 | C48 | N46 | 111.8° | 108.7° |
| N50 | C48 | H22 | 124.1° | 125.6° |
| C43 | C44 | N46 | 106.7° | 106.8° |
| C43 | C44 | H20 | 126.7° | 126.6° |
| C48 | N46 | C44 | 107.2° | 107.2° |
| C48 | N46 | H21 | 126.4° | 126.4° |
| N46 | C48 | H22 | 124.1° | 125.7° |
| N46 | C44 | H20 | 126.6° | 126.6° |
| C44 | N46 | H21 | 126.4° | 126.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H16 | C37 | H17 | 109.5° | 109.5° |
| H18 | C40 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C05 | O06 | N07 | 179.8° | 179.9° |
| C01 | C05 | N07 | C09 | 179.8° | 175.5° |
| C05 | C01 | H3 | H4 | 120.0° | 120.1° |
| C05 | C01 | H3 | H5 | 120.0° | 120.0° |
| C05 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C05 | N07 | H6 | 0.3° | 4.5° |
| O06 | C05 | N07 | C09 | 0.5° | 4.5° |
| O06 | C05 | C01 | H3 | 0.0° | 120.1° |
| O06 | C05 | C01 | H4 | 120.0° | 0.0° |
| O06 | C05 | C01 | H5 | 120.0° | 120.0° |
| O06 | C05 | N07 | H6 | 179.5° | 175.5° |
| C05 | N07 | C09 | H6 | 180.0° | 180.0° |
| C05 | N07 | C09 | C10 | 18.1° | 34.8° |
| C05 | N07 | C09 | C17 | 162.2° | 145.3° |
| N07 | C05 | C01 | H3 | 179.8° | 60.0° |
| N07 | C05 | C01 | H4 | 60.2° | 180.0° |
| N07 | C05 | C01 | H5 | 59.8° | 60.0° |
| N07 | C09 | C10 | C17 | 179.7° | 179.9° |
| N07 | C09 | C10 | C12 | 179.9° | 180.0° |
| N07 | C09 | C17 | O18 | 0.1° | 0.0° |
| N07 | C09 | C17 | C15 | 179.7° | 180.0° |
| N07 | C09 | C10 | H1 | 0.1° | 0.3° |
| C09 | C10 | C12 | H1 | 180.0° | 179.7° |
| C09 | C10 | C12 | C14 | 0.2° | 0.0° |
| C10 | C09 | C17 | O18 | 179.8° | 179.9° |
| C10 | C09 | C17 | C15 | 0.1° | 0.1° |
| C10 | C09 | N07 | H6 | 161.9° | 145.2° |
| C09 | C10 | C12 | H7 | 179.8° | 180.0° |
| C12 | C10 | C09 | C17 | 0.3° | 0.1° |
| C10 | C12 | C14 | H7 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.2° | 0.0° |
| C10 | C12 | C14 | C33 | 179.3° | 180.0° |
| C09 | C17 | O18 | C15 | 179.8° | 180.0° |
| C09 | C17 | O18 | C19 | 178.4° | 180.0° |
| C09 | C17 | C15 | C14 | 0.3° | 0.1° |
| C17 | C09 | C10 | H1 | 179.7° | 179.7° |
| C09 | C17 | C15 | H2 | 179.7° | 180.0° |
| C17 | C09 | N07 | H6 | 17.8° | 34.7° |
| C12 | C14 | C15 | C17 | 0.4° | 0.0° |
| C12 | C14 | C15 | C33 | 179.1° | 180.0° |
| C12 | C14 | C33 | O34 | 126.7° | 180.0° |
| C12 | C14 | C33 | N35 | 53.5° | 0.0° |
| C14 | C12 | C10 | H1 | 179.8° | 179.7° |
| C12 | C14 | C15 | H2 | 179.6° | 179.9° |
| O18 | C17 | C15 | C14 | 179.9° | 180.0° |
| C17 | O18 | C19 | C22 | 80.6° | 180.0° |
| O18 | C17 | C15 | H2 | 0.1° | 0.0° |
| C17 | O18 | C19 | H8 | 39.5° | 60.0° |
| C17 | O18 | C19 | H9 | 159.3° | 60.0° |
| C19 | O18 | C17 | C15 | 1.4° | 0.0° |
| O18 | C19 | C22 | H8 | 120.1° | 120.0° |
| O18 | C19 | C22 | H9 | 120.1° | 119.9° |
| O18 | C19 | C22 | C23 | 33.4° | 90.0° |
| O18 | C19 | C22 | C31 | 147.2° | 90.3° |
| O18 | C19 | H8 | H9 | 119.7° | 120.0° |
| C17 | C15 | C14 | H2 | 180.0° | 179.9° |
| C17 | C15 | C14 | C33 | 179.5° | 179.9° |
| C15 | C14 | C33 | O34 | 52.4° | 0.0° |
| C15 | C14 | C33 | N35 | 127.4° | 180.0° |
| C15 | C14 | C12 | H7 | 179.8° | 180.0° |
| C14 | C33 | O34 | N35 | 179.8° | 180.0° |
| C14 | C33 | N35 | C37 | 179.8° | 180.0° |
| C33 | C14 | C15 | H2 | 0.5° | 0.0° |
| C33 | C14 | C12 | H7 | 0.7° | 0.0° |
| C14 | C33 | N35 | H15 | 0.2° | 0.0° |
| C19 | C22 | C23 | C31 | 179.4° | 179.7° |
| C19 | C22 | C23 | C25 | 179.7° | 179.7° |
| C19 | C22 | C31 | C29 | 179.3° | 179.7° |
| C22 | C19 | H8 | H9 | 119.7° | 120.0° |
| C19 | C22 | C23 | H10 | 0.3° | 0.3° |
| C19 | C22 | C31 | H14 | 0.6° | 0.3° |
| O34 | C33 | N35 | C37 | 0.4° | 0.0° |
| O34 | C33 | N35 | H15 | 179.6° | 180.0° |
| C33 | N35 | C37 | H15 | 180.0° | 180.0° |
| C33 | N35 | C37 | C40 | 64.9° | 180.0° |
| C33 | N35 | C37 | H16 | 174.7° | 60.0° |
| C33 | N35 | C37 | H17 | 55.5° | 60.0° |
| C22 | C23 | C25 | H10 | 180.0° | 179.9° |
| C23 | C22 | C31 | C29 | 0.1° | 0.0° |
| C22 | C23 | C25 | C27 | 0.2° | 0.0° |
| C23 | C22 | C19 | H8 | 153.5° | 150.0° |
| C23 | C22 | C19 | H9 | 86.7° | 29.9° |
| C22 | C23 | C25 | H11 | 179.8° | 179.9° |
| C23 | C22 | C31 | H14 | 179.9° | 180.0° |
| C31 | C22 | C23 | C25 | 0.3° | 0.0° |
| C22 | C31 | C29 | H14 | 180.0° | 180.0° |
| C22 | C31 | C29 | C27 | 0.5° | 0.0° |
| C31 | C22 | C19 | H8 | 27.1° | 29.7° |
| C31 | C22 | C19 | H9 | 92.7° | 149.8° |
| C31 | C22 | C23 | H10 | 179.7° | 180.0° |
| C22 | C31 | C29 | H13 | 179.5° | 180.0° |
| C23 | C25 | C27 | H11 | 180.0° | 180.0° |
| C23 | C25 | C27 | C29 | 0.3° | 0.0° |
| C23 | C25 | C27 | H12 | 179.8° | 180.0° |
| N35 | C37 | C40 | H16 | 120.5° | 120.0° |
| N35 | C37 | C40 | H17 | 120.4° | 120.0° |
| N35 | C37 | C40 | C43 | 46.0° | 180.0° |
| N35 | C37 | H16 | H17 | 118.6° | 120.1° |
| N35 | C37 | C40 | H18 | 166.6° | 60.0° |
| N35 | C37 | C40 | H19 | 74.6° | 60.0° |
| C31 | C29 | C27 | C25 | 0.6° | 0.0° |
| C31 | C29 | C27 | H13 | 180.0° | 180.0° |
| C31 | C29 | C27 | H12 | 179.4° | 179.9° |
| C37 | C40 | C43 | H18 | 120.6° | 120.0° |
| C37 | C40 | C43 | H19 | 120.6° | 120.0° |
| C37 | C40 | C43 | N50 | 116.0° | 55.3° |
| C37 | C40 | C43 | C44 | 64.3° | 125.0° |
| C40 | C37 | N35 | H15 | 115.1° | 0.0° |
| C40 | C37 | H16 | H17 | 118.6° | 119.9° |
| C37 | C40 | H18 | H19 | 118.1° | 119.9° |
| C25 | C27 | C29 | H12 | 180.0° | 180.0° |
| C27 | C25 | C23 | H10 | 179.8° | 180.0° |
| C25 | C27 | C29 | H13 | 179.4° | 180.0° |
| C40 | C43 | N50 | C44 | 179.7° | 179.7° |
| C40 | C43 | N50 | C48 | 179.9° | 179.9° |
| C40 | C43 | C44 | N46 | 179.9° | 180.0° |
| C43 | C40 | C37 | H16 | 74.5° | 60.0° |
| C43 | C40 | C37 | H17 | 166.4° | 60.0° |
| C43 | C40 | H18 | H19 | 118.2° | 120.1° |
| C40 | C43 | C44 | H20 | 0.1° | 0.1° |
| C29 | C27 | C25 | H11 | 179.7° | 180.0° |
| C27 | C29 | C31 | H14 | 179.5° | 180.0° |
| C43 | N50 | C48 | N46 | 0.2° | 0.4° |
| N50 | C43 | C44 | N46 | 0.2° | 0.2° |
| N50 | C43 | C40 | H18 | 123.4° | 175.3° |
| N50 | C43 | C40 | H19 | 4.6° | 64.7° |
| N50 | C43 | C44 | H20 | 179.8° | 179.8° |
| C43 | N50 | C48 | H22 | 179.8° | 179.8° |
| C48 | N50 | C43 | C44 | 0.2° | 0.4° |
| N50 | C48 | N46 | H22 | 180.0° | 179.8° |
| N50 | C48 | N46 | C44 | 0.0° | 0.2° |
| N50 | C48 | N46 | H21 | 180.0° | 179.8° |
| C43 | C44 | N46 | C48 | 0.1° | 0.0° |
| C43 | C44 | N46 | H20 | 180.0° | 179.9° |
| C44 | C43 | C40 | H18 | 56.3° | 5.0° |
| C44 | C43 | C40 | H19 | 175.1° | 115.0° |
| C43 | C44 | N46 | H21 | 179.9° | 180.0° |
| C48 | N46 | C44 | H21 | 180.0° | 180.0° |
| C48 | N46 | C44 | H20 | 179.9° | 180.0° |
| C44 | N46 | C48 | H22 | 179.9° | 180.0° |
| H1 | C10 | C12 | H7 | 0.2° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H10 | C23 | C25 | H11 | 0.2° | 0.0° |
| H11 | C25 | C27 | H12 | 0.3° | 0.0° |
| H12 | C27 | C29 | H13 | 0.6° | 0.0° |
| H13 | C29 | C31 | H14 | 0.5° | 0.0° |
| H15 | N35 | C37 | H16 | 5.3° | 120.0° |
| H15 | N35 | C37 | H17 | 124.5° | 120.0° |
| H16 | C37 | C40 | H18 | 46.1° | 180.0° |
| H16 | C37 | C40 | H19 | 164.9° | 60.0° |
| H17 | C37 | C40 | H18 | 73.0° | 60.0° |
| H17 | C37 | C40 | H19 | 45.8° | 180.0° |
| H20 | C44 | N46 | H21 | 0.1° | 0.1° |
| H21 | N46 | C48 | H22 | 0.1° | 0.1° |
