CZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | doub | 1.22Å | 1.29Å | |
| C6 | C3 | sing | 1.49Å | 1.49Å | |
| C6 | C5 | sing | 1.52Å | 1.49Å | |
| C3 | C4 | doub | 1.34Å | 1.48Å | |
| C3 | C2 | sing | 1.45Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.24Å | 1.22Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C7 | sing | 1.52Å | 1.52Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | sing | 1.58Å | 1.56Å | |
| C7 | C15 | sing | 1.49Å | 1.48Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C15 | C14 | sing | 1.41Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| N2 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C17 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C13 | C12 | sing | 1.50Å | 1.51Å | |
| C12 | C8 | sing | 1.58Å | 1.54Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.57Å | 1.53Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.48Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.39Å | 1.34Å | |
| C4 | O3 | sing | 1.37Å | 1.48Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C3 | 120.0° | 124.2° |
| O2 | C6 | C5 | 121.5° | 125.6° |
| C3 | C6 | C5 | 118.3° | 110.2° |
| C6 | C3 | C4 | 100.6° | 104.5° |
| C6 | C3 | C2 | 130.2° | 128.0° |
| C6 | C5 | N1 | 92.1° | 99.9° |
| C6 | C5 | C7 | 124.9° | 117.3° |
| C6 | C5 | H5 | 108.2° | 109.6° |
| C4 | C3 | C2 | 129.2° | 127.4° |
| C3 | C4 | N1 | 105.9° | 114.0° |
| C3 | C4 | O3 | 126.6° | 123.3° |
| C3 | C2 | C1 | 116.3° | 118.5° |
| C3 | C2 | O1 | 119.6° | 121.2° |
| C1 | C2 | O1 | 124.1° | 120.3° |
| C2 | C1 | H11 | 109.5° | 110.6° |
| C2 | C1 | H12 | 109.4° | 109.6° |
| C2 | C1 | H13 | 109.5° | 109.6° |
| H11 | C1 | H12 | 109.4° | 108.7° |
| H11 | C1 | H13 | 109.5° | 108.3° |
| H12 | C1 | H13 | 109.5° | 110.1° |
| N1 | C5 | C7 | 96.2° | 103.8° |
| N1 | C5 | H5 | 133.1° | 110.3° |
| C5 | N1 | C9 | 111.6° | 112.1° |
| C5 | N1 | C4 | 123.0° | 110.6° |
| C7 | C5 | H5 | 104.8° | 114.5° |
| C5 | C7 | C8 | 103.1° | 100.5° |
| C5 | C7 | C15 | 111.1° | 114.6° |
| C5 | C7 | H7 | 113.9° | 110.9° |
| C8 | C7 | C15 | 113.3° | 112.1° |
| C8 | C7 | H7 | 111.8° | 109.3° |
| C7 | C8 | C12 | 120.5° | 114.5° |
| C7 | C8 | C9 | 107.3° | 102.2° |
| C7 | C8 | H8 | 102.6° | 108.5° |
| C15 | C7 | H7 | 103.9° | 109.2° |
| C7 | C15 | C14 | 119.8° | 120.0° |
| C7 | C15 | C16 | 127.6° | 133.4° |
| C14 | C15 | C16 | 112.6° | 106.6° |
| C15 | C14 | C17 | 105.1° | 109.6° |
| C15 | C14 | C13 | 131.3° | 127.8° |
| C15 | C16 | N2 | 103.4° | 107.8° |
| C15 | C16 | H161 | 111.5° | 131.9° |
| N2 | C16 | H161 | 111.6° | 120.3° |
| C16 | N2 | C17 | 110.9° | 110.3° |
| C16 | N2 | HN2 | 109.0° | 124.7° |
| C17 | N2 | HN2 | 109.0° | 125.0° |
| N2 | C17 | C14 | 108.0° | 105.8° |
| N2 | C17 | C18 | 134.4° | 133.0° |
| C14 | C17 | C18 | 117.6° | 121.2° |
| C17 | C14 | C13 | 123.5° | 122.6° |
| C17 | C18 | C19 | 119.9° | 116.7° |
| C17 | C18 | H18 | 120.1° | 122.0° |
| C14 | C13 | C20 | 119.4° | 117.0° |
| C14 | C13 | C12 | 117.0° | 117.3° |
| C19 | C18 | H18 | 120.0° | 121.4° |
| C18 | C19 | C20 | 121.0° | 122.0° |
| C18 | C19 | H19 | 119.5° | 118.9° |
| C20 | C19 | H19 | 119.5° | 119.1° |
| C19 | C20 | C13 | 118.6° | 120.5° |
| C19 | C20 | H20 | 120.7° | 119.4° |
| C13 | C20 | H20 | 120.7° | 120.1° |
| C20 | C13 | C12 | 123.6° | 125.5° |
| C13 | C12 | C8 | 114.7° | 112.4° |
| C13 | C12 | H121 | 107.8° | 109.6° |
| C13 | C12 | H122 | 106.6° | 107.9° |
| C8 | C12 | H121 | 107.8° | 108.7° |
| C8 | C12 | H122 | 106.6° | 110.3° |
| C12 | C8 | C9 | 107.3° | 114.2° |
| C12 | C8 | H8 | 102.7° | 106.7° |
| H121 | C12 | H122 | 113.7° | 107.7° |
| C9 | C8 | H8 | 117.0° | 110.6° |
| C8 | C9 | C10 | 110.7° | 108.7° |
| C8 | C9 | C11 | 110.9° | 114.3° |
| C8 | C9 | N1 | 99.1° | 102.5° |
| C10 | C9 | C11 | 111.1° | 109.3° |
| C10 | C9 | N1 | 112.1° | 111.0° |
| C9 | C10 | H101 | 109.5° | 110.5° |
| C9 | C10 | H102 | 109.5° | 110.5° |
| C9 | C10 | H103 | 109.4° | 110.5° |
| C11 | C9 | N1 | 112.4° | 110.8° |
| C9 | C11 | H111 | 109.5° | 110.5° |
| C9 | C11 | H112 | 109.5° | 110.5° |
| C9 | C11 | H113 | 109.4° | 110.6° |
| C9 | N1 | C4 | 125.0° | 129.3° |
| H101 | C10 | H102 | 109.5° | 108.4° |
| H101 | C10 | H103 | 109.5° | 108.4° |
| H102 | C10 | H103 | 109.5° | 108.4° |
| H111 | C11 | H112 | 109.5° | 108.3° |
| H111 | C11 | H113 | 109.5° | 108.4° |
| H112 | C11 | H113 | 109.5° | 108.4° |
| N1 | C4 | O3 | 127.4° | 122.6° |
| C4 | O3 | HO3 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C3 | C5 | 174.9° | 179.1° |
| O2 | C6 | C3 | C4 | 177.9° | 174.6° |
| O2 | C6 | C3 | C2 | 3.7° | 3.3° |
| O2 | C6 | C5 | N1 | 176.1° | 172.0° |
| O2 | C6 | C5 | C7 | 84.8° | 60.7° |
| O2 | C6 | C5 | H5 | 39.0° | 72.1° |
| C6 | C3 | C4 | C2 | 178.4° | 177.9° |
| C6 | C3 | C2 | C1 | 131.6° | 32.6° |
| C6 | C3 | C2 | O1 | 48.6° | 147.9° |
| C3 | C6 | C5 | N1 | 1.2° | 8.9° |
| C3 | C6 | C5 | C7 | 100.3° | 120.2° |
| C3 | C6 | C5 | H5 | 135.8° | 107.0° |
| C6 | C3 | C4 | N1 | 3.4° | 0.7° |
| C6 | C3 | C4 | O3 | 179.0° | 177.9° |
| C5 | C6 | C3 | C4 | 3.0° | 6.4° |
| C5 | C6 | C3 | C2 | 178.6° | 175.8° |
| C6 | C5 | N1 | C7 | 125.5° | 121.5° |
| C6 | C5 | N1 | H5 | 117.5° | 115.4° |
| C6 | C5 | C7 | H5 | 125.3° | 130.6° |
| C6 | C5 | C7 | C8 | 137.4° | 148.1° |
| C6 | C5 | C7 | C15 | 100.9° | 91.5° |
| C6 | C5 | C7 | H7 | 16.1° | 32.7° |
| C6 | C5 | N1 | C9 | 174.5° | 143.6° |
| C6 | C5 | N1 | C4 | 1.4° | 8.5° |
| C4 | C3 | C2 | C1 | 46.4° | 150.0° |
| C4 | C3 | C2 | O1 | 133.5° | 29.5° |
| C3 | C4 | N1 | C5 | 3.3° | 5.5° |
| C3 | C4 | N1 | C9 | 175.5° | 140.4° |
| C3 | C4 | N1 | O3 | 177.6° | 178.6° |
| C3 | C4 | O3 | HO3 | 156.2° | 140.7° |
| C3 | C2 | C1 | O1 | 179.8° | 179.5° |
| C3 | C2 | C1 | H11 | 67.9° | 5.0° |
| C3 | C2 | C1 | H12 | 172.1° | 114.8° |
| C3 | C2 | C1 | H13 | 52.1° | 124.4° |
| C2 | C3 | C4 | N1 | 178.2° | 178.5° |
| C2 | C3 | C4 | O3 | 0.6° | 0.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.3° |
| C2 | C1 | H11 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.5° |
| O1 | C2 | C1 | H11 | 111.9° | 175.5° |
| O1 | C2 | C1 | H12 | 8.1° | 64.7° |
| O1 | C2 | C1 | H13 | 128.1° | 56.1° |
| H11 | C1 | H12 | H13 | 120.0° | 118.5° |
| N1 | C5 | C7 | H5 | 137.7° | 120.4° |
| N1 | C5 | C7 | C8 | 40.5° | 39.1° |
| N1 | C5 | C7 | C15 | 162.2° | 159.5° |
| N1 | C5 | C7 | H7 | 80.9° | 76.3° |
| C5 | N1 | C9 | C8 | 34.4° | 5.3° |
| C5 | N1 | C9 | C10 | 151.3° | 110.7° |
| C5 | N1 | C9 | C11 | 82.8° | 127.6° |
| C5 | N1 | C9 | C4 | 172.9° | 145.5° |
| C5 | N1 | C4 | O3 | 179.0° | 176.0° |
| C5 | C7 | C8 | C15 | 120.2° | 122.1° |
| C5 | C7 | C8 | H7 | 122.8° | 116.6° |
| C5 | C7 | C15 | H7 | 122.9° | 125.1° |
| C5 | C7 | C15 | C14 | 105.3° | 96.5° |
| C5 | C7 | C15 | C16 | 74.4° | 85.4° |
| C5 | C7 | C8 | C12 | 99.7° | 81.8° |
| C5 | C7 | C8 | C9 | 23.4° | 42.2° |
| C5 | C7 | C8 | H8 | 147.3° | 159.1° |
| C7 | C5 | N1 | C9 | 49.0° | 22.1° |
| C7 | C5 | N1 | C4 | 124.1° | 130.0° |
| H5 | C5 | C7 | C8 | 97.2° | 81.3° |
| H5 | C5 | C7 | C15 | 24.5° | 39.1° |
| H5 | C5 | C7 | H7 | 141.4° | 163.3° |
| H5 | C5 | N1 | C9 | 68.0° | 101.1° |
| H5 | C5 | N1 | C4 | 118.9° | 106.8° |
| C8 | C7 | C15 | H7 | 121.5° | 121.2° |
| C8 | C7 | C15 | C14 | 10.3° | 17.2° |
| C8 | C7 | C15 | C16 | 170.0° | 160.9° |
| C7 | C8 | C12 | C13 | 20.6° | 45.6° |
| C7 | C8 | C12 | C9 | 123.1° | 117.4° |
| C7 | C8 | C12 | H8 | 113.0° | 120.1° |
| C7 | C8 | C12 | H121 | 99.4° | 167.2° |
| C7 | C8 | C12 | H122 | 138.3° | 74.9° |
| C7 | C8 | C9 | H8 | 114.5° | 115.3° |
| C7 | C8 | C9 | C10 | 122.7° | 88.3° |
| C7 | C8 | C9 | C11 | 113.4° | 149.2° |
| C7 | C8 | C9 | N1 | 4.9° | 29.2° |
| C7 | C15 | C14 | C16 | 179.7° | 178.6° |
| C7 | C15 | C16 | N2 | 179.8° | 178.2° |
| C7 | C15 | C16 | H161 | 60.2° | 1.2° |
| C7 | C15 | C14 | C17 | 179.8° | 178.2° |
| C7 | C15 | C14 | C13 | 0.4° | 1.5° |
| C15 | C7 | C8 | C12 | 20.6° | 40.3° |
| C15 | C7 | C8 | C9 | 143.6° | 164.4° |
| C15 | C7 | C8 | H8 | 92.5° | 78.7° |
| H7 | C7 | C15 | C14 | 131.8° | 138.4° |
| H7 | C7 | C15 | C16 | 48.5° | 39.7° |
| H7 | C7 | C8 | C12 | 137.5° | 161.6° |
| H7 | C7 | C8 | C9 | 99.4° | 74.4° |
| H7 | C7 | C8 | H8 | 24.5° | 42.5° |
| C14 | C15 | C16 | N2 | 0.1° | 0.1° |
| C14 | C15 | C16 | H161 | 120.1° | 179.5° |
| C15 | C14 | C17 | N2 | 0.0° | 0.4° |
| C15 | C14 | C17 | C13 | 179.9° | 179.7° |
| C15 | C14 | C17 | C18 | 180.0° | 179.7° |
| C15 | C14 | C13 | C20 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 0.1° | 3.8° |
| C15 | C16 | N2 | H161 | 120.0° | 179.5° |
| C15 | C16 | N2 | C17 | 0.1° | 0.1° |
| C15 | C16 | N2 | HN2 | 120.1° | 179.7° |
| C16 | C15 | C14 | C17 | 0.1° | 0.3° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C16 | N2 | C17 | HN2 | 120.0° | 179.6° |
| C16 | N2 | C17 | C14 | 0.1° | 0.3° |
| C16 | N2 | C17 | C18 | 180.0° | 179.8° |
| H161 | C16 | N2 | C17 | 120.1° | 179.3° |
| H161 | C16 | N2 | HN2 | 119.9° | 0.3° |
| N2 | C17 | C14 | C18 | 180.0° | 179.8° |
| N2 | C17 | C14 | C13 | 179.8° | 179.9° |
| N2 | C17 | C18 | C19 | 179.9° | 179.4° |
| N2 | C17 | C18 | H18 | 0.1° | 0.2° |
| HN2 | N2 | C17 | C14 | 120.1° | 179.9° |
| HN2 | N2 | C17 | C18 | 60.0° | 0.2° |
| C14 | C17 | C18 | C19 | 0.1° | 0.4° |
| C14 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C14 | C13 | C20 | 0.2° | 0.9° |
| C17 | C14 | C13 | C12 | 179.9° | 176.5° |
| C18 | C17 | C14 | C13 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.4° |
| C14 | C13 | C20 | C19 | 0.1° | 1.3° |
| C14 | C13 | C20 | C12 | 179.9° | 175.3° |
| C14 | C13 | C20 | H20 | 179.9° | 178.5° |
| C14 | C13 | C12 | C8 | 10.1° | 27.0° |
| C14 | C13 | C12 | H121 | 109.9° | 148.1° |
| C14 | C13 | C12 | H122 | 127.7° | 94.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.4° |
| C18 | C19 | C20 | C13 | 0.1° | 0.9° |
| C18 | C19 | C20 | H20 | 179.9° | 178.9° |
| H18 | C18 | C19 | C20 | 180.0° | 179.6° |
| H18 | C18 | C19 | H19 | 0.0° | 0.2° |
| C19 | C20 | C13 | H20 | 180.0° | 179.8° |
| C19 | C20 | C13 | C12 | 180.0° | 176.6° |
| H19 | C19 | C20 | C13 | 179.9° | 179.7° |
| H19 | C19 | C20 | H20 | 0.1° | 0.5° |
| C20 | C13 | C12 | C8 | 170.0° | 157.7° |
| C20 | C13 | C12 | H121 | 70.0° | 36.6° |
| C20 | C13 | C12 | H122 | 52.4° | 80.4° |
| H20 | C20 | C13 | C12 | 0.0° | 3.3° |
| C13 | C12 | C8 | H121 | 120.0° | 121.6° |
| C13 | C12 | C8 | H122 | 117.7° | 120.5° |
| C13 | C12 | H121 | H122 | 117.9° | 117.1° |
| C13 | C12 | C8 | C9 | 143.7° | 162.9° |
| C13 | C12 | C8 | H8 | 92.4° | 74.5° |
| C8 | C12 | H121 | H122 | 117.8° | 119.6° |
| C12 | C8 | C9 | H8 | 114.6° | 120.4° |
| C12 | C8 | C9 | C10 | 106.4° | 147.4° |
| C12 | C8 | C9 | C11 | 17.5° | 24.9° |
| C12 | C8 | C9 | N1 | 135.7° | 95.0° |
| H121 | C12 | C8 | C9 | 23.7° | 75.5° |
| H121 | C12 | C8 | H8 | 147.6° | 47.1° |
| H122 | C12 | C8 | C9 | 98.6° | 42.5° |
| H122 | C12 | C8 | H8 | 25.3° | 165.0° |
| C8 | C9 | C10 | C11 | 123.8° | 125.4° |
| C8 | C9 | C10 | N1 | 109.6° | 112.1° |
| C8 | C9 | C11 | N1 | 109.9° | 115.2° |
| C8 | C9 | C10 | H101 | 40.8° | 70.2° |
| C8 | C9 | C10 | H102 | 160.8° | 49.8° |
| C8 | C9 | C10 | H103 | 79.2° | 169.7° |
| C8 | C9 | C11 | H111 | 65.6° | 95.5° |
| C8 | C9 | C11 | H112 | 174.4° | 24.4° |
| C8 | C9 | C11 | H113 | 54.4° | 144.5° |
| C8 | C9 | N1 | C4 | 138.5° | 150.7° |
| H8 | C8 | C9 | C10 | 8.2° | 27.0° |
| H8 | C8 | C9 | C11 | 132.1° | 95.4° |
| H8 | C8 | C9 | N1 | 109.7° | 144.6° |
| C10 | C9 | C11 | N1 | 126.5° | 122.6° |
| C9 | C10 | H101 | H102 | 120.0° | 121.3° |
| C9 | C10 | H101 | H103 | 120.0° | 121.3° |
| C9 | C10 | H102 | H103 | 120.0° | 121.3° |
| C10 | C9 | C11 | H111 | 170.8° | 26.7° |
| C10 | C9 | C11 | H112 | 50.8° | 146.6° |
| C10 | C9 | C11 | H113 | 69.2° | 93.4° |
| C10 | C9 | N1 | C4 | 21.6° | 34.8° |
| C11 | C9 | C10 | H101 | 83.0° | 164.4° |
| C11 | C9 | C10 | H102 | 37.0° | 75.6° |
| C11 | C9 | C10 | H103 | 157.0° | 44.3° |
| C9 | C11 | H111 | H112 | 120.0° | 121.2° |
| C9 | C11 | H111 | H113 | 120.0° | 121.4° |
| C9 | C11 | H112 | H113 | 120.0° | 121.4° |
| C11 | C9 | N1 | C4 | 104.3° | 86.9° |
| N1 | C9 | C10 | H101 | 150.4° | 41.9° |
| N1 | C9 | C10 | H102 | 89.6° | 161.8° |
| N1 | C9 | C10 | H103 | 30.4° | 78.2° |
| N1 | C9 | C11 | H111 | 44.3° | 149.3° |
| N1 | C9 | C11 | H112 | 75.7° | 90.8° |
| N1 | C9 | C11 | H113 | 164.3° | 29.3° |
| C9 | N1 | C4 | O3 | 6.9° | 38.1° |
| H101 | C10 | H102 | H103 | 120.0° | 117.5° |
| H111 | C11 | H112 | H113 | 120.0° | 117.4° |
| N1 | C4 | O3 | HO3 | 26.7° | 40.9° |
