QXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| N4 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | O2 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.47Å | 1.45Å | |
| O2 | C11 | sing | 1.36Å | 1.37Å | |
| O1 | C10 | sing | 1.43Å | 1.43Å | |
| O1 | C9 | sing | 1.36Å | 1.38Å | |
| C11 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C1 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | O | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| O | C8 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.36Å | |
| C4 | N | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.7° | 120.7° |
| C20 | C19 | C18 | 120.6° | 120.5° |
| C19 | C20 | H20 | 119.7° | 119.6° |
| C20 | C19 | H21 | 119.7° | 119.8° |
| C20 | C21 | C22 | 118.4° | 119.8° |
| C20 | C21 | H19 | 120.8° | 120.1° |
| C21 | C20 | H20 | 119.7° | 119.7° |
| C19 | C18 | C17 | 120.1° | 119.7° |
| C18 | C19 | H21 | 119.7° | 119.7° |
| C19 | C18 | H22 | 120.0° | 120.2° |
| C21 | C22 | C17 | 122.0° | 119.3° |
| C21 | C22 | N4 | 130.3° | 133.2° |
| C22 | C21 | H19 | 120.8° | 120.1° |
| C18 | C17 | C22 | 118.3° | 119.9° |
| C18 | C17 | C16 | 135.0° | 133.8° |
| C17 | C18 | H22 | 120.0° | 120.1° |
| C17 | C22 | N4 | 107.7° | 107.5° |
| C22 | C17 | C16 | 106.8° | 106.3° |
| C22 | N4 | C15 | 108.8° | 109.8° |
| C22 | N4 | H17 | 125.6° | 125.2° |
| C17 | C16 | C15 | 107.5° | 107.0° |
| C17 | C16 | H18 | 126.3° | 126.5° |
| N4 | C15 | C16 | 109.2° | 109.4° |
| N4 | C15 | C14 | 121.0° | 125.3° |
| C15 | N4 | H17 | 125.6° | 125.1° |
| C16 | C15 | C14 | 129.8° | 125.3° |
| C15 | C16 | H18 | 126.3° | 126.5° |
| C12 | O2 | C11 | 118.0° | 117.0° |
| O2 | C12 | H1 | 109.5° | 109.5° |
| O2 | C12 | H2 | 109.5° | 109.5° |
| O2 | C12 | H3 | 109.5° | 109.5° |
| C15 | C14 | N5 | 122.5° | 125.5° |
| C15 | C14 | N3 | 127.0° | 125.5° |
| O2 | C11 | C9 | 115.5° | 120.0° |
| O2 | C11 | C13 | 124.4° | 120.0° |
| C10 | O1 | C9 | 115.9° | 117.0° |
| O1 | C10 | H4 | 109.5° | 109.5° |
| O1 | C10 | H5 | 109.4° | 109.5° |
| O1 | C10 | H6 | 109.5° | 109.5° |
| O1 | C9 | C11 | 120.0° | 120.0° |
| O1 | C9 | C7 | 120.3° | 120.0° |
| C9 | C11 | C13 | 120.0° | 120.0° |
| C11 | C9 | C7 | 119.7° | 120.0° |
| C11 | C13 | C5 | 120.1° | 120.0° |
| C11 | C13 | H11 | 119.9° | 120.0° |
| N5 | C14 | N3 | 110.5° | 109.0° |
| C14 | N5 | C1 | 106.3° | 109.9° |
| C14 | N3 | N2 | 124.6° | 134.6° |
| C14 | N3 | C2 | 108.1° | 106.9° |
| C9 | C7 | O | 115.6° | 120.0° |
| C9 | C7 | C6 | 120.1° | 120.0° |
| N5 | C1 | C2 | 110.5° | 107.7° |
| N5 | C1 | C | 119.6° | 126.2° |
| C13 | C5 | C6 | 120.1° | 120.0° |
| C13 | C5 | N1 | 122.2° | 120.0° |
| C5 | C13 | H11 | 119.9° | 120.0° |
| N2 | N3 | C2 | 127.3° | 118.5° |
| N3 | N2 | C4 | 111.4° | 119.6° |
| N3 | C2 | C1 | 104.4° | 106.5° |
| N3 | C2 | C3 | 112.0° | 118.7° |
| N2 | C4 | N1 | 119.2° | 119.0° |
| N2 | C4 | N | 129.9° | 122.0° |
| O | C7 | C6 | 124.3° | 120.0° |
| C7 | O | C8 | 117.9° | 117.0° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C7 | C6 | H10 | 120.0° | 120.0° |
| C2 | C1 | C | 129.8° | 126.1° |
| C1 | C2 | C3 | 143.5° | 134.8° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.4° | 109.4° |
| O | C8 | H7 | 109.5° | 109.5° |
| O | C8 | H8 | 109.5° | 109.5° |
| O | C8 | H9 | 109.5° | 109.5° |
| C6 | C5 | N1 | 117.7° | 120.0° |
| C5 | C6 | H10 | 120.0° | 120.0° |
| C5 | N1 | C4 | 129.7° | 120.0° |
| C5 | N1 | H12 | 115.1° | 120.0° |
| C2 | C3 | N | 123.9° | 119.4° |
| C2 | C3 | H13 | 118.1° | 120.3° |
| N1 | C4 | N | 110.6° | 119.0° |
| C4 | N1 | H12 | 115.2° | 120.1° |
| C4 | N | C3 | 115.5° | 121.8° |
| N | C3 | H13 | 118.0° | 120.3° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | C19 | C18 | H21 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C19 | C18 | C17 | 0.6° | 0.5° |
| C19 | C20 | C21 | H19 | 179.9° | 180.0° |
| C20 | C19 | C18 | H22 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 0.9° | 0.2° |
| C20 | C21 | C22 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 1.2° | 0.1° |
| C20 | C21 | C22 | N4 | 179.6° | 179.7° |
| C21 | C20 | C19 | H21 | 179.2° | 180.0° |
| C19 | C18 | C17 | H22 | 180.0° | 179.5° |
| C19 | C18 | C17 | C22 | 0.5° | 0.5° |
| C19 | C18 | C17 | C16 | 179.4° | 179.8° |
| C18 | C19 | C20 | H20 | 179.1° | 180.0° |
| C21 | C22 | C17 | C18 | 1.4° | 0.2° |
| C21 | C22 | C17 | N4 | 179.3° | 179.8° |
| C21 | C22 | C17 | C16 | 178.5° | 180.0° |
| C21 | C22 | N4 | C15 | 178.9° | 179.8° |
| C21 | C22 | N4 | H17 | 1.1° | 0.2° |
| C22 | C21 | C20 | H20 | 180.0° | 179.7° |
| C18 | C17 | C22 | C16 | 179.9° | 179.8° |
| C18 | C17 | C22 | N4 | 179.3° | 180.0° |
| C18 | C17 | C16 | C15 | 179.1° | 179.9° |
| C18 | C17 | C16 | H18 | 0.9° | 0.2° |
| C17 | C18 | C19 | H21 | 179.4° | 179.7° |
| C17 | C22 | N4 | C15 | 0.4° | 0.0° |
| C22 | C17 | C16 | C15 | 1.0° | 0.3° |
| C17 | C22 | N4 | H17 | 179.6° | 180.0° |
| C22 | C17 | C16 | H18 | 179.0° | 180.0° |
| C17 | C22 | C21 | H19 | 178.8° | 180.0° |
| C22 | C17 | C18 | H22 | 179.5° | 179.9° |
| N4 | C22 | C17 | C16 | 0.9° | 0.2° |
| C22 | N4 | C15 | H17 | 180.0° | 180.0° |
| C22 | N4 | C15 | C16 | 0.3° | 0.2° |
| C22 | N4 | C15 | C14 | 178.8° | 180.0° |
| N4 | C22 | C21 | H19 | 0.4° | 0.2° |
| C17 | C16 | C15 | N4 | 0.8° | 0.3° |
| C17 | C16 | C15 | H18 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 178.2° | 179.9° |
| C16 | C17 | C18 | H22 | 0.6° | 0.3° |
| N4 | C15 | C16 | C14 | 179.0° | 179.8° |
| N4 | C15 | C14 | N5 | 14.0° | 164.9° |
| N4 | C15 | C14 | N3 | 167.9° | 15.1° |
| N4 | C15 | C16 | H18 | 179.2° | 180.0° |
| C16 | C15 | C14 | N5 | 167.2° | 15.3° |
| C16 | C15 | C14 | N3 | 11.0° | 164.7° |
| C16 | C15 | N4 | H17 | 179.7° | 179.8° |
| C12 | O2 | C11 | C9 | 175.9° | 180.0° |
| C12 | O2 | C11 | C13 | 0.6° | 0.3° |
| O2 | C12 | H1 | H2 | 120.0° | 120.0° |
| O2 | C12 | H1 | H3 | 120.0° | 120.0° |
| O2 | C12 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | N5 | N3 | 178.4° | 180.0° |
| C15 | C14 | N5 | C1 | 179.1° | 180.0° |
| C15 | C14 | N3 | N2 | 0.1° | 0.0° |
| C15 | C14 | N3 | C2 | 177.9° | 180.0° |
| C14 | C15 | N4 | H17 | 1.2° | 0.0° |
| C14 | C15 | C16 | H18 | 1.8° | 0.2° |
| O2 | C11 | C9 | O1 | 4.9° | 0.0° |
| O2 | C11 | C9 | C13 | 176.7° | 179.7° |
| O2 | C11 | C9 | C7 | 175.2° | 180.0° |
| O2 | C11 | C13 | C5 | 174.7° | 179.7° |
| C11 | O2 | C12 | H1 | 180.0° | 60.0° |
| C11 | O2 | C12 | H2 | 60.0° | 60.0° |
| C11 | O2 | C12 | H3 | 60.0° | 180.0° |
| O2 | C11 | C13 | H11 | 5.3° | 0.1° |
| C10 | O1 | C9 | C11 | 89.8° | 90.0° |
| C10 | O1 | C9 | C7 | 90.4° | 90.0° |
| O1 | C10 | H4 | H5 | 120.0° | 120.0° |
| O1 | C10 | H4 | H6 | 120.0° | 120.0° |
| O1 | C10 | H5 | H6 | 120.0° | 120.0° |
| O1 | C9 | C11 | C7 | 179.8° | 180.0° |
| O1 | C9 | C11 | C13 | 178.3° | 179.7° |
| O1 | C9 | C7 | O | 0.5° | 0.0° |
| O1 | C9 | C7 | C6 | 179.8° | 180.0° |
| C9 | O1 | C10 | H4 | 180.0° | 60.0° |
| C9 | O1 | C10 | H5 | 60.0° | 179.9° |
| C9 | O1 | C10 | H6 | 60.0° | 60.0° |
| C9 | C11 | C13 | C5 | 1.8° | 0.6° |
| C11 | C9 | C7 | O | 179.3° | 180.0° |
| C11 | C9 | C7 | C6 | 0.4° | 0.0° |
| C9 | C11 | C13 | H11 | 178.3° | 179.8° |
| C13 | C11 | C9 | C7 | 1.5° | 0.3° |
| C11 | C13 | C5 | H11 | 180.0° | 179.6° |
| C11 | C13 | C5 | C6 | 0.2° | 0.6° |
| C11 | C13 | C5 | N1 | 178.0° | 180.0° |
| N5 | C14 | N3 | N2 | 178.5° | 180.0° |
| N5 | C14 | N3 | C2 | 0.5° | 0.0° |
| C14 | N5 | C1 | C2 | 1.5° | 0.0° |
| C14 | N5 | C1 | C | 177.9° | 180.0° |
| N3 | C14 | N5 | C1 | 0.6° | 0.0° |
| C14 | N3 | N2 | C2 | 177.7° | 180.0° |
| C14 | N3 | N2 | C4 | 175.2° | 180.0° |
| C14 | N3 | C2 | C1 | 1.3° | 0.0° |
| C14 | N3 | C2 | C3 | 177.2° | 179.8° |
| C9 | C7 | O | C6 | 179.7° | 179.9° |
| C9 | C7 | O | C8 | 179.2° | 180.0° |
| C9 | C7 | C6 | C5 | 2.0° | 0.0° |
| C9 | C7 | C6 | H10 | 178.1° | 180.0° |
| N5 | C1 | C2 | N3 | 1.7° | 0.0° |
| N5 | C1 | C2 | C | 179.3° | 180.0° |
| N5 | C1 | C2 | C3 | 175.9° | 179.7° |
| N5 | C1 | C | H14 | 0.0° | 90.0° |
| N5 | C1 | C | H15 | 120.0° | 150.0° |
| N5 | C1 | C | H16 | 120.0° | 30.0° |
| C13 | C5 | C6 | C7 | 1.7° | 0.3° |
| C13 | C5 | C6 | N1 | 178.2° | 179.4° |
| C13 | C5 | N1 | C4 | 6.5° | 146.6° |
| C13 | C5 | C6 | H10 | 178.3° | 179.7° |
| C13 | C5 | N1 | H12 | 173.5° | 33.3° |
| N2 | N3 | C2 | C1 | 179.3° | 180.0° |
| N2 | N3 | C2 | C3 | 0.8° | 0.2° |
| N3 | N2 | C4 | N1 | 169.7° | 180.0° |
| N3 | N2 | C4 | N | 2.7° | 0.3° |
| C2 | N3 | N2 | C4 | 2.4° | 0.0° |
| N3 | C2 | C1 | C3 | 177.6° | 179.7° |
| N3 | C2 | C1 | C | 177.6° | 180.0° |
| N3 | C2 | C3 | N | 1.1° | 0.2° |
| N3 | C2 | C3 | H13 | 178.9° | 179.7° |
| N2 | C4 | N1 | C5 | 19.8° | 174.5° |
| N2 | C4 | N1 | N | 173.8° | 179.7° |
| N2 | C4 | N | C3 | 1.2° | 0.3° |
| N2 | C4 | N1 | H12 | 160.2° | 5.6° |
| O | C7 | C6 | C5 | 177.7° | 180.0° |
| C7 | O | C8 | H7 | 180.0° | 60.0° |
| C7 | O | C8 | H8 | 60.0° | 60.0° |
| C7 | O | C8 | H9 | 60.0° | 180.0° |
| O | C7 | C6 | H10 | 2.3° | 0.0° |
| C6 | C7 | O | C8 | 1.1° | 0.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 179.9° | 179.7° |
| C1 | C2 | C3 | N | 176.5° | 179.9° |
| C1 | C2 | C3 | H13 | 3.5° | 0.0° |
| C2 | C1 | C | H14 | 179.2° | 90.1° |
| C2 | C1 | C | H15 | 59.2° | 29.9° |
| C2 | C1 | C | H16 | 60.8° | 150.0° |
| C | C1 | C2 | C3 | 4.8° | 0.3° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 119.9° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| O | C8 | H7 | H8 | 120.0° | 120.0° |
| O | C8 | H7 | H9 | 120.0° | 120.0° |
| O | C8 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | N1 | C4 | 175.3° | 34.0° |
| C6 | C5 | C13 | H11 | 179.8° | 179.8° |
| C6 | C5 | N1 | H12 | 4.7° | 146.1° |
| C5 | N1 | C4 | H12 | 180.0° | 180.0° |
| C5 | N1 | C4 | N | 166.4° | 5.3° |
| N1 | C5 | C6 | H10 | 0.1° | 0.3° |
| N1 | C5 | C13 | H11 | 2.0° | 0.4° |
| C2 | C3 | N | C4 | 0.9° | 0.0° |
| C2 | C3 | N | H13 | 180.0° | 180.0° |
| N1 | C4 | N | C3 | 171.7° | 180.0° |
| N | C4 | N1 | H12 | 13.6° | 174.7° |
| C4 | N | C3 | H13 | 179.0° | 180.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | H8 | H9 | 120.0° | 119.9° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H19 | C21 | C20 | H20 | 0.0° | 0.2° |
| H20 | C20 | C19 | H21 | 0.9° | 0.2° |
| H21 | C19 | C18 | H22 | 0.6° | 0.3° |
