QCY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.36Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N2 | sing | 1.34Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | N2 | sing | 1.46Å | 1.47Å | |
| C6 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.36Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.39Å | |
| C8 | C9 | doub | 1.35Å | 1.41Å | |
| C9 | C22 | sing | 1.47Å | 1.40Å | |
| C25 | N1 | sing | 1.47Å | 1.44Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.46Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | C11 | sing | 1.34Å | 1.42Å | Aromatic |
| N1 | C16 | doub | 1.29Å | 1.44Å | Aromatic |
| C18 | C20 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | doub | 1.35Å | 1.39Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.42Å | |
| C16 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C23 | O1 | sing | 1.36Å | 1.22Å | |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | HA3 | sing | 1.09Å | 1.10Å | |
| C25 | HA2 | sing | 1.09Å | 1.10Å | |
| C25 | HA1 | sing | 1.09Å | 1.10Å | |
| C26 | HB3 | sing | 1.09Å | 1.10Å | |
| C26 | HB2 | sing | 1.09Å | 1.10Å | |
| C26 | HB1 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 121.9° | 120.8° |
| C4 | C3 | C2 | 117.9° | 120.6° |
| C4 | C3 | H3 | 121.1° | 119.7° |
| C3 | C4 | H4 | 119.1° | 119.7° |
| C4 | C5 | C6 | 118.1° | 120.0° |
| C5 | C4 | H4 | 119.1° | 119.6° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C3 | C2 | N2 | 128.3° | 128.7° |
| C3 | C2 | C1 | 118.5° | 118.2° |
| C2 | C3 | H3 | 121.1° | 119.7° |
| C5 | C6 | C1 | 120.2° | 120.1° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| N2 | C2 | C1 | 113.1° | 113.0° |
| C2 | N2 | C26 | 124.3° | 121.0° |
| C2 | N2 | C7 | 112.6° | 118.0° |
| C2 | C1 | C6 | 122.4° | 120.3° |
| C2 | C1 | S2 | 112.0° | 108.4° |
| C26 | N2 | C7 | 121.5° | 121.0° |
| N2 | C26 | HB3 | 109.5° | 109.5° |
| N2 | C26 | HB2 | 109.4° | 109.5° |
| N2 | C26 | HB1 | 109.5° | 109.5° |
| C6 | C1 | S2 | 124.5° | 131.3° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| N2 | C7 | S2 | 114.4° | 110.2° |
| N2 | C7 | C8 | 124.5° | 124.8° |
| C1 | S2 | C7 | 87.5° | 90.4° |
| S2 | C7 | C8 | 119.2° | 124.9° |
| C7 | C8 | C9 | 128.4° | 120.0° |
| C7 | C8 | H2 | 115.8° | 120.0° |
| C8 | C9 | C22 | 124.0° | 120.0° |
| C9 | C8 | H2 | 115.8° | 120.0° |
| C8 | C9 | H7 | 118.0° | 120.0° |
| C9 | C22 | C21 | 116.9° | 120.1° |
| C9 | C22 | C23 | 127.8° | 120.1° |
| C22 | C9 | H7 | 118.0° | 120.0° |
| C25 | N1 | C11 | 123.7° | 121.0° |
| C25 | N1 | C16 | 122.5° | 121.0° |
| N1 | C25 | HA3 | 109.5° | 109.4° |
| N1 | C25 | HA2 | 109.5° | 109.4° |
| N1 | C25 | HA1 | 109.5° | 109.4° |
| C22 | C21 | C20 | 120.9° | 119.7° |
| C21 | C22 | C23 | 115.3° | 119.8° |
| C22 | C21 | H21 | 119.5° | 120.1° |
| C21 | C20 | C18 | 118.0° | 120.0° |
| C21 | C20 | C19 | 123.2° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.1° |
| C22 | C23 | O1 | 120.9° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.5° |
| C12 | C13 | C14 | 119.8° | 120.8° |
| C13 | C12 | H12 | 119.9° | 119.7° |
| C12 | C13 | H13 | 120.1° | 119.7° |
| C12 | C11 | N1 | 130.6° | 128.7° |
| C12 | C11 | C10 | 117.4° | 118.3° |
| C11 | C12 | H12 | 119.9° | 119.7° |
| C11 | N1 | C16 | 110.9° | 118.0° |
| N1 | C11 | C10 | 111.8° | 113.0° |
| N1 | C16 | C17 | 128.5° | 124.9° |
| N1 | C16 | S1 | 113.3° | 110.2° |
| C20 | C18 | C17 | 123.1° | 120.0° |
| C18 | C20 | C19 | 118.7° | 120.0° |
| C20 | C18 | H18 | 118.4° | 120.0° |
| C18 | C17 | C16 | 131.4° | 120.0° |
| C18 | C17 | H17 | 114.3° | 120.0° |
| C17 | C18 | H18 | 118.4° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.1° | 119.6° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C20 | C19 | C24 | 113.9° | 120.2° |
| C20 | C19 | H19 | 123.1° | 119.9° |
| C11 | C10 | C15 | 123.5° | 120.4° |
| C11 | C10 | S1 | 114.9° | 108.4° |
| C17 | C16 | S1 | 114.3° | 124.9° |
| C16 | C17 | H17 | 114.3° | 120.0° |
| C16 | S1 | C10 | 89.0° | 90.4° |
| O1 | C23 | C24 | 119.2° | 120.0° |
| C23 | O1 | H1 | 109.5° | 114.1° |
| C23 | C24 | C19 | 125.8° | 120.3° |
| C23 | C24 | H24 | 117.1° | 119.8° |
| C14 | C15 | C10 | 117.7° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 121.2° | 120.0° |
| C15 | C10 | S1 | 118.5° | 131.2° |
| C10 | C15 | H15 | 121.1° | 120.0° |
| C24 | C19 | H19 | 123.1° | 119.9° |
| C19 | C24 | H24 | 117.1° | 119.9° |
| HA3 | C25 | HA2 | 109.5° | 109.5° |
| HA3 | C25 | HA1 | 109.4° | 109.5° |
| HA2 | C25 | HA1 | 109.5° | 109.5° |
| HB3 | C26 | HB2 | 109.5° | 109.4° |
| HB3 | C26 | HB1 | 109.4° | 109.5° |
| HB2 | C26 | HB1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 9.4° | 0.3° |
| C4 | C3 | C2 | N2 | 170.0° | 180.0° |
| C4 | C3 | C2 | C1 | 7.1° | 0.0° |
| C3 | C4 | C5 | H5 | 170.6° | 179.9° |
| C5 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 8.8° | 0.5° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| C4 | C5 | C6 | H6 | 171.2° | 180.0° |
| C3 | C2 | N2 | C1 | 177.2° | 180.0° |
| C3 | C2 | N2 | C26 | 6.6° | 0.0° |
| C3 | C2 | C1 | C6 | 7.9° | 0.3° |
| C3 | C2 | N2 | C7 | 172.0° | 180.0° |
| C3 | C2 | C1 | S2 | 176.4° | 180.0° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | S2 | 166.7° | 179.8° |
| C6 | C5 | C4 | H4 | 170.6° | 179.7° |
| C2 | N2 | C26 | C7 | 164.2° | 180.0° |
| N2 | C2 | C1 | C6 | 169.7° | 179.7° |
| N2 | C2 | C1 | S2 | 1.2° | 0.0° |
| C2 | N2 | C7 | S2 | 7.1° | 0.0° |
| C2 | N2 | C7 | C8 | 156.8° | 180.0° |
| N2 | C2 | C3 | H3 | 10.0° | 0.0° |
| C2 | N2 | C26 | HB3 | 180.0° | 90.0° |
| C2 | N2 | C26 | HB2 | 60.0° | 150.0° |
| C2 | N2 | C26 | HB1 | 60.0° | 30.1° |
| C1 | C2 | N2 | C26 | 170.6° | 180.0° |
| C2 | C1 | C6 | S2 | 167.0° | 179.7° |
| C1 | C2 | N2 | C7 | 5.2° | 0.0° |
| C2 | C1 | S2 | C7 | 2.3° | 0.0° |
| C1 | C2 | C3 | H3 | 172.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C26 | N2 | C7 | S2 | 173.0° | 180.0° |
| C26 | N2 | C7 | C8 | 9.0° | 0.0° |
| N2 | C26 | HB3 | HB2 | 120.0° | 119.9° |
| N2 | C26 | HB3 | HB1 | 120.0° | 120.1° |
| N2 | C26 | HB2 | HB1 | 120.0° | 120.0° |
| C6 | C1 | S2 | C7 | 165.9° | 179.7° |
| C1 | C6 | C5 | H5 | 171.2° | 179.7° |
| N2 | C7 | S2 | C1 | 5.3° | 0.0° |
| N2 | C7 | S2 | C8 | 164.9° | 180.0° |
| N2 | C7 | C8 | C9 | 77.9° | 180.0° |
| N2 | C7 | C8 | H2 | 102.1° | 0.0° |
| C7 | N2 | C26 | HB3 | 15.8° | 89.9° |
| C7 | N2 | C26 | HB2 | 104.2° | 30.0° |
| C7 | N2 | C26 | HB1 | 135.8° | 150.0° |
| C1 | S2 | C7 | C8 | 159.6° | 180.0° |
| S2 | C1 | C6 | H6 | 13.3° | 0.3° |
| S2 | C7 | C8 | C9 | 118.8° | 0.1° |
| S2 | C7 | C8 | H2 | 61.2° | 179.9° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C22 | 169.3° | 180.0° |
| C7 | C8 | C9 | H7 | 10.7° | 0.0° |
| C8 | C9 | C22 | H7 | 180.0° | 180.0° |
| C8 | C9 | C22 | C21 | 158.1° | 0.0° |
| C8 | C9 | C22 | C23 | 20.3° | 180.0° |
| C9 | C22 | C21 | C23 | 178.5° | 180.0° |
| C9 | C22 | C21 | C20 | 177.3° | 180.0° |
| C9 | C22 | C23 | O1 | 5.1° | 0.0° |
| C9 | C22 | C23 | C24 | 179.0° | 180.0° |
| C22 | C9 | C8 | H2 | 10.7° | 0.0° |
| C9 | C22 | C21 | H21 | 2.6° | 0.0° |
| C25 | N1 | C11 | C12 | 8.6° | 0.0° |
| C25 | N1 | C11 | C16 | 161.0° | 180.0° |
| C25 | N1 | C11 | C10 | 165.2° | 180.0° |
| C25 | N1 | C16 | C17 | 38.2° | 0.1° |
| C25 | N1 | C16 | S1 | 165.4° | 179.8° |
| N1 | C25 | HA3 | HA2 | 120.0° | 120.0° |
| N1 | C25 | HA3 | HA1 | 120.0° | 120.0° |
| N1 | C25 | HA2 | HA1 | 120.0° | 119.9° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C18 | 175.3° | 180.0° |
| C22 | C21 | C20 | C19 | 10.2° | 0.0° |
| C21 | C22 | C23 | O1 | 176.5° | 180.0° |
| C21 | C22 | C23 | C24 | 2.6° | 0.0° |
| C21 | C22 | C9 | H7 | 21.9° | 180.0° |
| C20 | C21 | C22 | C23 | 1.2° | 0.0° |
| C21 | C20 | C18 | C19 | 174.7° | 180.0° |
| C21 | C20 | C18 | C17 | 170.5° | 180.0° |
| C21 | C20 | C19 | C24 | 14.1° | 0.0° |
| C21 | C20 | C18 | H18 | 9.5° | 0.0° |
| C21 | C20 | C19 | H19 | 165.9° | 179.7° |
| C22 | C23 | O1 | C24 | 173.9° | 180.0° |
| C22 | C23 | C24 | C19 | 2.2° | 0.0° |
| C23 | C22 | C9 | H7 | 159.8° | 0.0° |
| C23 | C22 | C21 | H21 | 178.8° | 179.9° |
| C22 | C23 | C24 | H24 | 177.8° | 179.8° |
| C22 | C23 | O1 | H1 | 180.0° | 90.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | N1 | 166.3° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 7.3° | 0.1° |
| C12 | C13 | C14 | C15 | 2.0° | 0.0° |
| C12 | C13 | C14 | H14 | 178.0° | 179.9° |
| C12 | C11 | N1 | C10 | 173.9° | 180.0° |
| C12 | C11 | N1 | C16 | 169.6° | 180.0° |
| C11 | C12 | C13 | C14 | 2.3° | 0.0° |
| C12 | C11 | C10 | C15 | 12.5° | 0.0° |
| C12 | C11 | C10 | S1 | 172.1° | 179.8° |
| C11 | C12 | C13 | H13 | 177.7° | 179.9° |
| C11 | N1 | C16 | C17 | 160.5° | 179.9° |
| C11 | N1 | C16 | S1 | 4.2° | 0.2° |
| N1 | C11 | C10 | C15 | 162.2° | 180.0° |
| N1 | C11 | C10 | S1 | 2.7° | 0.2° |
| N1 | C11 | C12 | H12 | 13.7° | 0.0° |
| C11 | N1 | C25 | HA3 | 180.0° | 90.0° |
| C11 | N1 | C25 | HA2 | 60.0° | 150.0° |
| C11 | N1 | C25 | HA1 | 60.0° | 30.0° |
| N1 | C16 | C17 | C18 | 40.7° | 179.7° |
| C16 | N1 | C11 | C10 | 4.3° | 0.0° |
| N1 | C16 | C17 | S1 | 156.1° | 179.7° |
| N1 | C16 | S1 | C10 | 2.3° | 0.3° |
| N1 | C16 | C17 | H17 | 139.3° | 0.3° |
| C16 | N1 | C25 | HA3 | 21.2° | 90.0° |
| C16 | N1 | C25 | HA2 | 141.2° | 30.0° |
| C16 | N1 | C25 | HA1 | 98.8° | 150.0° |
| C20 | C18 | C17 | H18 | 180.0° | 180.0° |
| C20 | C18 | C17 | C16 | 168.5° | 180.0° |
| C18 | C20 | C19 | C24 | 171.5° | 180.0° |
| C20 | C18 | C17 | H17 | 11.5° | 0.0° |
| C18 | C20 | C19 | H19 | 8.5° | 0.3° |
| C18 | C20 | C21 | H21 | 4.7° | 0.1° |
| C17 | C18 | C20 | C19 | 4.2° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | S1 | 163.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 6.6° | 0.0° |
| C14 | C13 | C12 | H12 | 177.7° | 180.0° |
| C13 | C14 | C15 | H15 | 173.4° | 179.8° |
| C20 | C19 | C24 | C23 | 10.2° | 0.0° |
| C20 | C19 | C24 | H19 | 180.0° | 179.8° |
| C19 | C20 | C18 | H18 | 175.8° | 180.0° |
| C19 | C20 | C21 | H21 | 169.8° | 180.0° |
| C20 | C19 | C24 | H24 | 169.8° | 179.8° |
| C11 | C10 | S1 | C16 | 0.2° | 0.3° |
| C11 | C10 | C15 | C14 | 12.3° | 0.0° |
| C11 | C10 | C15 | S1 | 158.8° | 179.7° |
| C10 | C11 | C12 | H12 | 172.8° | 180.0° |
| C11 | C10 | C15 | H15 | 167.7° | 179.8° |
| C17 | C16 | S1 | C10 | 162.1° | 180.0° |
| C16 | C17 | C18 | H18 | 11.5° | 0.0° |
| C16 | S1 | C10 | C15 | 160.9° | 180.0° |
| S1 | C16 | C17 | H17 | 16.8° | 180.0° |
| O1 | C23 | C24 | C19 | 171.8° | 180.0° |
| O1 | C23 | C24 | H24 | 8.2° | 0.2° |
| C23 | C24 | C19 | H24 | 180.0° | 179.8° |
| C23 | C24 | C19 | H19 | 169.8° | 179.8° |
| C24 | C23 | O1 | H1 | 6.1° | 90.0° |
| C14 | C15 | C10 | H15 | 180.0° | 179.8° |
| C14 | C15 | C10 | S1 | 171.2° | 179.8° |
| C15 | C14 | C13 | H13 | 178.0° | 179.9° |
| C10 | C15 | C14 | H14 | 173.4° | 180.0° |
| S1 | C10 | C15 | H15 | 8.8° | 0.0° |
| H3 | C3 | C4 | H4 | 1.3° | 0.0° |
| H4 | C4 | C5 | H5 | 9.4° | 0.1° |
| H5 | C5 | C6 | H6 | 8.8° | 0.2° |
| H2 | C8 | C9 | H7 | 169.3° | 179.9° |
| H12 | C12 | C13 | H13 | 2.3° | 0.1° |
| H13 | C13 | C14 | H14 | 2.0° | 0.1° |
| H14 | C14 | C15 | H15 | 6.6° | 0.2° |
| H17 | C17 | C18 | H18 | 168.5° | 180.0° |
| H19 | C19 | C24 | H24 | 10.2° | 0.0° |
| HA3 | C25 | HA2 | HA1 | 120.0° | 120.1° |
| HB3 | C26 | HB2 | HB1 | 120.0° | 120.0° |
