CXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C9 | sing | 1.47Å | 1.53Å | |
| N2 | C12 | sing | 1.47Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.46Å | Aromatic |
| N3 | O2 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.72Å | |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | O4 | sing | 1.36Å | 1.37Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | O3 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.8° | 120.5° |
| C1 | C2 | C3 | 115.9° | 120.1° |
| C2 | C1 | H1 | 119.1° | 119.8° |
| C1 | C2 | H2 | 122.1° | 120.0° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C1 | C6 | N1 | 125.2° | 119.9° |
| C6 | C1 | H1 | 119.1° | 119.7° |
| C2 | C3 | C4 | 123.6° | 119.6° |
| C2 | C3 | O2 | 127.6° | 133.1° |
| C3 | C2 | H2 | 122.1° | 120.0° |
| C4 | C3 | O2 | 108.8° | 107.3° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | C13 | 105.2° | 106.4° |
| C3 | O2 | N3 | 109.5° | 109.5° |
| C5 | C4 | C13 | 135.7° | 133.5° |
| C4 | C5 | C6 | 120.9° | 119.7° |
| C4 | C5 | H5 | 119.6° | 120.2° |
| C4 | C13 | N3 | 111.0° | 107.1° |
| C4 | C13 | C14 | 125.5° | 126.4° |
| C5 | C6 | N1 | 116.1° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.2° |
| C6 | N1 | C7 | 123.2° | 120.0° |
| C6 | N1 | HN1 | 105.1° | 120.0° |
| N1 | C7 | C8 | 112.9° | 109.4° |
| C7 | N1 | HN1 | 105.1° | 120.0° |
| N1 | C7 | H7 | 108.3° | 109.5° |
| N1 | C7 | H7A | 107.6° | 109.5° |
| C7 | C8 | N2 | 111.6° | 109.4° |
| C8 | C7 | H7 | 108.4° | 109.5° |
| C8 | C7 | H7A | 107.6° | 109.5° |
| C7 | C8 | H8 | 108.8° | 109.5° |
| C7 | C8 | H8A | 108.3° | 109.5° |
| C8 | N2 | C9 | 112.4° | 111.0° |
| C8 | N2 | C12 | 113.6° | 111.0° |
| N2 | C8 | H8 | 108.8° | 109.5° |
| N2 | C8 | H8A | 108.3° | 109.5° |
| C9 | N2 | C12 | 108.8° | 110.7° |
| N2 | C9 | C10 | 108.8° | 109.3° |
| N2 | C9 | H9 | 109.7° | 109.5° |
| N2 | C9 | H9A | 109.8° | 109.5° |
| N2 | C12 | C11 | 110.0° | 109.2° |
| N2 | C12 | H12 | 109.3° | 109.6° |
| N2 | C12 | H12A | 109.2° | 109.5° |
| C9 | C10 | O1 | 110.8° | 109.3° |
| C10 | C9 | H9 | 109.7° | 109.5° |
| C10 | C9 | H9A | 109.8° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H10A | 108.8° | 109.6° |
| C10 | O1 | C11 | 110.9° | 113.7° |
| O1 | C10 | H10 | 109.1° | 109.5° |
| O1 | C10 | H10A | 108.7° | 109.5° |
| O1 | C11 | C12 | 111.4° | 109.2° |
| O1 | C11 | H11 | 108.8° | 109.5° |
| O1 | C11 | H11A | 108.4° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.6° |
| C12 | C11 | H11A | 108.4° | 109.6° |
| C11 | C12 | H12 | 109.3° | 109.5° |
| C11 | C12 | H12A | 109.2° | 109.4° |
| N3 | C13 | C14 | 123.5° | 126.4° |
| C13 | N3 | O2 | 105.6° | 109.6° |
| C13 | C14 | C15 | 118.7° | 120.1° |
| C13 | C14 | C19 | 122.2° | 120.1° |
| C15 | C14 | C19 | 119.1° | 119.8° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.6° | 119.9° |
| C14 | C19 | O3 | 119.6° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C15 | C16 | CL | 118.5° | 119.9° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C17 | C16 | CL | 121.5° | 119.9° |
| C16 | C17 | C18 | 120.4° | 120.2° |
| C16 | C17 | O4 | 121.7° | 119.9° |
| C18 | C17 | O4 | 117.9° | 119.9° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C17 | C18 | H18 | 120.3° | 119.9° |
| C17 | O4 | HO4 | 109.5° | 114.0° |
| C18 | C19 | O3 | 119.8° | 120.1° |
| C19 | C18 | H18 | 120.4° | 120.0° |
| C19 | O3 | HO3 | 109.5° | 114.0° |
| H7 | C7 | H7A | 112.2° | 109.5° |
| H8 | C8 | H8A | 111.1° | 109.5° |
| H9 | C9 | H9A | 109.0° | 109.5° |
| H10 | C10 | H10A | 110.5° | 109.6° |
| H11 | C11 | H11A | 111.0° | 109.5° |
| H12 | C12 | H12A | 109.8° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | O2 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C2 | C1 | C6 | N1 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | N1 | 179.8° | 180.0° |
| C1 | C6 | N1 | C7 | 149.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C1 | C6 | N1 | HN1 | 29.2° | 180.0° |
| C2 | C3 | C4 | O2 | 179.1° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | C13 | 179.6° | 180.0° |
| C2 | C3 | O2 | N3 | 179.4° | 179.9° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C3 | C4 | C5 | C13 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C13 | N3 | 0.5° | 0.0° |
| C3 | C4 | C13 | C14 | 178.3° | 180.0° |
| C4 | C3 | O2 | N3 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| O2 | C3 | C4 | C5 | 179.4° | 180.0° |
| O2 | C3 | C4 | C13 | 0.5° | 0.0° |
| C3 | O2 | N3 | C13 | 0.0° | 0.0° |
| O2 | C3 | C2 | H2 | 0.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.1° | 180.0° |
| C5 | C4 | C13 | N3 | 179.3° | 180.0° |
| C5 | C4 | C13 | C14 | 1.9° | 0.0° |
| C13 | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | C13 | N3 | C14 | 178.8° | 180.0° |
| C4 | C13 | N3 | O2 | 0.3° | 0.0° |
| C4 | C13 | C14 | C15 | 37.1° | 46.7° |
| C4 | C13 | C14 | C19 | 142.1° | 133.6° |
| C13 | C4 | C5 | H5 | 0.6° | 0.0° |
| C5 | C6 | N1 | C7 | 30.6° | 180.0° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C5 | C6 | N1 | HN1 | 150.6° | 0.0° |
| C6 | N1 | C7 | HN1 | 120.0° | 180.0° |
| C6 | N1 | C7 | C8 | 140.0° | 180.0° |
| N1 | C6 | C1 | H1 | 1.1° | 0.2° |
| N1 | C6 | C5 | H5 | 0.9° | 0.0° |
| C6 | N1 | C7 | H7 | 20.0° | 60.0° |
| C6 | N1 | C7 | H7A | 101.5° | 60.0° |
| N1 | C7 | C8 | H7 | 120.0° | 120.0° |
| N1 | C7 | C8 | H7A | 118.5° | 120.0° |
| N1 | C7 | C8 | N2 | 80.1° | 180.0° |
| N1 | C7 | H7 | H7A | 118.6° | 120.0° |
| N1 | C7 | C8 | H8 | 160.0° | 60.0° |
| N1 | C7 | C8 | H8A | 39.1° | 60.0° |
| C7 | C8 | N2 | H8 | 120.0° | 120.0° |
| C7 | C8 | N2 | H8A | 119.1° | 120.0° |
| C7 | C8 | N2 | C9 | 169.4° | 170.0° |
| C7 | C8 | N2 | C12 | 45.3° | 66.4° |
| C8 | C7 | N1 | HN1 | 100.0° | 0.0° |
| C8 | C7 | H7 | H7A | 118.6° | 120.0° |
| C7 | C8 | H8 | H8A | 119.1° | 120.0° |
| C8 | N2 | C9 | C12 | 126.8° | 123.7° |
| C8 | N2 | C9 | C10 | 178.9° | 177.6° |
| C8 | N2 | C12 | C11 | 179.6° | 177.6° |
| N2 | C8 | C7 | H7 | 39.9° | 60.0° |
| N2 | C8 | C7 | H7A | 161.4° | 60.0° |
| N2 | C8 | H8 | H8A | 119.2° | 120.0° |
| C8 | N2 | C9 | H9 | 58.9° | 57.7° |
| C8 | N2 | C9 | H9A | 60.8° | 62.5° |
| C8 | N2 | C12 | H12 | 60.4° | 62.5° |
| C8 | N2 | C12 | H12A | 59.8° | 57.8° |
| N2 | C9 | C10 | H9 | 120.0° | 120.0° |
| N2 | C9 | C10 | H9A | 120.3° | 119.9° |
| N2 | C9 | C10 | O1 | 59.2° | 56.9° |
| C9 | N2 | C12 | C11 | 54.4° | 58.7° |
| C9 | N2 | C8 | H8 | 70.6° | 50.0° |
| C9 | N2 | C8 | H8A | 50.3° | 70.0° |
| N2 | C9 | H9 | H9A | 120.3° | 120.1° |
| N2 | C9 | C10 | H10 | 60.8° | 63.1° |
| N2 | C9 | C10 | H10A | 178.6° | 176.8° |
| C9 | N2 | C12 | H12 | 65.6° | 61.3° |
| C9 | N2 | C12 | H12A | 174.2° | 178.5° |
| C12 | N2 | C9 | C10 | 54.4° | 58.6° |
| N2 | C12 | C11 | O1 | 57.7° | 56.9° |
| N2 | C12 | C11 | H12 | 120.0° | 120.0° |
| N2 | C12 | C11 | H12A | 119.8° | 119.9° |
| C12 | N2 | C8 | H8 | 165.3° | 173.6° |
| C12 | N2 | C8 | H8A | 73.8° | 53.6° |
| C12 | N2 | C9 | H9 | 174.4° | 178.6° |
| C12 | N2 | C9 | H9A | 65.9° | 61.3° |
| N2 | C12 | C11 | H11 | 62.3° | 63.0° |
| N2 | C12 | C11 | H11A | 176.9° | 176.8° |
| N2 | C12 | H12 | H12A | 119.8° | 120.2° |
| C9 | C10 | O1 | H10 | 120.0° | 119.9° |
| C9 | C10 | O1 | H10A | 119.5° | 120.0° |
| C9 | C10 | O1 | C11 | 62.4° | 58.6° |
| C10 | C9 | H9 | H9A | 120.3° | 120.1° |
| C9 | C10 | H10 | H10A | 119.5° | 120.2° |
| C10 | O1 | C11 | C12 | 62.0° | 58.7° |
| O1 | C10 | C9 | H9 | 179.2° | 176.8° |
| O1 | C10 | C9 | H9A | 61.1° | 63.1° |
| O1 | C10 | H10 | H10A | 119.5° | 120.0° |
| C10 | O1 | C11 | H11 | 58.0° | 61.3° |
| C10 | O1 | C11 | H11A | 178.7° | 178.6° |
| O1 | C11 | C12 | H11 | 120.0° | 119.9° |
| O1 | C11 | C12 | H11A | 119.2° | 119.9° |
| C11 | O1 | C10 | H10 | 57.6° | 61.3° |
| C11 | O1 | C10 | H10A | 178.1° | 178.6° |
| O1 | C11 | H11 | H11A | 119.2° | 120.0° |
| O1 | C11 | C12 | H12 | 62.3° | 63.1° |
| O1 | C11 | C12 | H12A | 177.5° | 176.7° |
| C12 | C11 | H11 | H11A | 119.2° | 120.2° |
| C11 | C12 | H12 | H12A | 119.8° | 120.0° |
| N3 | C13 | C14 | C15 | 144.3° | 133.3° |
| N3 | C13 | C14 | C19 | 36.6° | 46.4° |
| C14 | C13 | N3 | O2 | 178.5° | 180.0° |
| C13 | C14 | C15 | C19 | 179.2° | 179.7° |
| C13 | C14 | C15 | C16 | 179.1° | 179.9° |
| C13 | C14 | C19 | C18 | 179.1° | 179.7° |
| C13 | C14 | C19 | O3 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 0.9° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | CL | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C15 | C14 | C19 | O3 | 179.2° | 179.7° |
| C19 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C19 | C18 | C17 | 0.3° | 0.6° |
| C14 | C19 | C18 | O3 | 179.1° | 179.7° |
| C19 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C19 | C18 | H18 | 179.7° | 179.7° |
| C14 | C19 | O3 | HO3 | 52.2° | 90.0° |
| C15 | C16 | C17 | CL | 179.5° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | O4 | 179.5° | 180.0° |
| C16 | C17 | C18 | O4 | 178.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.3° |
| C17 | C16 | C15 | H15 | 179.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C16 | C17 | O4 | HO4 | 66.5° | 90.0° |
| CL | C16 | C17 | C18 | 179.9° | 180.0° |
| CL | C16 | C17 | O4 | 1.0° | 0.1° |
| CL | C16 | C15 | H15 | 0.1° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | O3 | 179.4° | 179.7° |
| C18 | C17 | O4 | HO4 | 112.4° | 90.0° |
| O4 | C17 | C18 | C19 | 179.5° | 179.7° |
| O4 | C17 | C18 | H18 | 0.5° | 0.1° |
| C18 | C19 | O3 | HO3 | 128.7° | 89.7° |
| O3 | C19 | C18 | H18 | 0.6° | 0.1° |
| H1 | C1 | C2 | H2 | 0.6° | 0.2° |
| HN1 | N1 | C7 | H7 | 140.0° | 119.9° |
| HN1 | N1 | C7 | H7A | 18.5° | 120.0° |
| H7 | C7 | C8 | H8 | 80.0° | 180.0° |
| H7 | C7 | C8 | H8A | 159.1° | 60.0° |
| H7A | C7 | C8 | H8 | 41.5° | 59.9° |
| H7A | C7 | C8 | H8A | 79.4° | 180.0° |
| H9 | C9 | C10 | H10 | 59.1° | 56.9° |
| H9 | C9 | C10 | H10A | 61.4° | 63.3° |
| H9A | C9 | C10 | H10 | 178.9° | 177.0° |
| H9A | C9 | C10 | H10A | 58.3° | 56.8° |
| H11 | C11 | C12 | H12 | 177.7° | 177.0° |
| H11 | C11 | C12 | H12A | 57.5° | 56.8° |
| H11A | C11 | C12 | H12 | 56.9° | 56.8° |
| H11A | C11 | C12 | H12A | 63.3° | 63.4° |
