Z3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C3 | sing | 1.38Å | 1.29Å | |
| O2 | C8 | doub | 1.22Å | 1.24Å | |
| O | C5 | sing | 1.43Å | 1.42Å | |
| C8 | C2 | sing | 1.47Å | 1.50Å | |
| C8 | N3 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.37Å | Aromatic |
| C | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C | N | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N | C9 | sing | 1.35Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | O1 | 108.4° | 109.5° |
| C7 | C6 | C4 | 113.8° | 109.5° |
| C7 | C6 | H6 | 108.6° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.4° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| O1 | C6 | C4 | 107.8° | 109.5° |
| O1 | C6 | H6 | 109.9° | 109.5° |
| C6 | O1 | H10 | 109.5° | 114.1° |
| C6 | C4 | N2 | 109.8° | 109.5° |
| C6 | C4 | C5 | 109.6° | 109.5° |
| C6 | C4 | H5 | 108.9° | 109.5° |
| C4 | C6 | H6 | 108.4° | 109.4° |
| N2 | C4 | C5 | 109.8° | 109.4° |
| C4 | N2 | C3 | 124.1° | 120.0° |
| C4 | N2 | H4 | 105.7° | 120.0° |
| N2 | C4 | H5 | 109.8° | 109.5° |
| C4 | C5 | O | 109.9° | 109.5° |
| C5 | C4 | H5 | 109.0° | 109.5° |
| C4 | C5 | H11 | 109.3° | 109.5° |
| C4 | C5 | H12 | 109.4° | 109.5° |
| N2 | C3 | C2 | 114.5° | 120.7° |
| N2 | C3 | C | 128.0° | 120.8° |
| C3 | N2 | H4 | 105.7° | 120.0° |
| O2 | C8 | C2 | 120.1° | 120.0° |
| O2 | C8 | N3 | 121.9° | 120.0° |
| O | C5 | H11 | 109.4° | 109.5° |
| O | C5 | H12 | 109.3° | 109.5° |
| C5 | O | H13 | 109.5° | 114.0° |
| C2 | C8 | N3 | 117.9° | 120.0° |
| C8 | C2 | C3 | 124.4° | 120.3° |
| C8 | C2 | C1 | 117.8° | 120.3° |
| C8 | N3 | H1 | 120.0° | 120.0° |
| C8 | N3 | H2 | 120.0° | 120.0° |
| C2 | C3 | C | 117.3° | 118.5° |
| C3 | C2 | C1 | 117.8° | 119.4° |
| C3 | C | C11 | 136.8° | 132.3° |
| C3 | C | N | 117.2° | 119.6° |
| C2 | C1 | N1 | 128.4° | 121.1° |
| C2 | C1 | H3 | 115.8° | 119.4° |
| C11 | C | N | 105.9° | 108.2° |
| C | C11 | C10 | 108.2° | 106.8° |
| C | C11 | H14 | 125.9° | 126.6° |
| C | N | N1 | 126.7° | 119.9° |
| C | N | C9 | 110.7° | 108.7° |
| C11 | C10 | C9 | 106.7° | 107.4° |
| C11 | C10 | C12 | 127.1° | 126.3° |
| C10 | C11 | H14 | 125.9° | 126.6° |
| C1 | N1 | N | 112.3° | 121.5° |
| N1 | C1 | H3 | 115.8° | 119.4° |
| N1 | N | C9 | 122.5° | 131.4° |
| N | C9 | C10 | 108.5° | 108.9° |
| N | C9 | H15 | 125.8° | 125.6° |
| C16 | C17 | C12 | 120.5° | 119.9° |
| C17 | C16 | C15 | 120.3° | 120.2° |
| C16 | C17 | H16 | 119.7° | 120.1° |
| C17 | C16 | H17 | 119.9° | 119.9° |
| C17 | C12 | C10 | 120.8° | 120.1° |
| C17 | C12 | C13 | 118.5° | 119.8° |
| C12 | C17 | H16 | 119.8° | 120.0° |
| C9 | C10 | C12 | 126.2° | 126.3° |
| C10 | C9 | H15 | 125.7° | 125.6° |
| C10 | C12 | C13 | 120.7° | 120.1° |
| C16 | C15 | C14 | 119.7° | 120.2° |
| C15 | C16 | H17 | 119.8° | 119.9° |
| C16 | C15 | H18 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | H20 | 119.7° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.1° |
| C14 | C15 | H18 | 120.2° | 119.9° |
| C15 | C14 | H19 | 119.8° | 119.9° |
| C13 | C14 | H19 | 119.8° | 120.0° |
| C14 | C13 | H20 | 119.7° | 120.0° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | O1 | C4 | 123.6° | 120.0° |
| C7 | C6 | O1 | H6 | 118.5° | 120.0° |
| C7 | C6 | C4 | H6 | 120.9° | 120.0° |
| C7 | C6 | C4 | N2 | 71.9° | 55.0° |
| C7 | C6 | C4 | C5 | 167.5° | 175.0° |
| C7 | C6 | C4 | H5 | 48.3° | 65.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| C7 | C6 | O1 | H10 | 180.0° | 60.0° |
| O1 | C6 | C4 | H6 | 118.9° | 120.0° |
| O1 | C6 | C4 | N2 | 48.4° | 65.0° |
| O1 | C6 | C4 | C5 | 72.3° | 55.0° |
| O1 | C6 | C4 | H5 | 168.6° | 175.0° |
| O1 | C6 | C7 | H7 | 180.0° | 60.0° |
| O1 | C6 | C7 | H8 | 60.0° | 180.0° |
| O1 | C6 | C7 | H9 | 60.0° | 60.0° |
| C6 | C4 | N2 | C5 | 120.5° | 120.0° |
| C6 | C4 | N2 | H5 | 119.6° | 120.0° |
| C6 | C4 | C5 | H5 | 119.1° | 120.1° |
| C6 | C4 | N2 | C3 | 147.3° | 155.7° |
| C6 | C4 | C5 | O | 69.0° | 55.0° |
| C6 | C4 | N2 | H4 | 90.6° | 24.3° |
| C4 | C6 | C7 | H7 | 60.1° | 180.0° |
| C4 | C6 | C7 | H8 | 59.9° | 60.0° |
| C4 | C6 | C7 | H9 | 179.9° | 60.0° |
| C4 | C6 | O1 | H10 | 56.4° | 60.0° |
| C6 | C4 | C5 | H11 | 51.0° | 175.0° |
| C6 | C4 | C5 | H12 | 170.9° | 65.0° |
| N2 | C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | N2 | C3 | H4 | 122.0° | 180.0° |
| N2 | C4 | C5 | O | 170.3° | 65.0° |
| C4 | N2 | C3 | C2 | 174.9° | 122.6° |
| C4 | N2 | C3 | C | 0.2° | 57.4° |
| N2 | C4 | C6 | H6 | 167.2° | 175.0° |
| N2 | C4 | C5 | H11 | 69.6° | 55.0° |
| N2 | C4 | C5 | H12 | 50.3° | 175.0° |
| C5 | C4 | N2 | C3 | 92.1° | 84.4° |
| C4 | C5 | O | H11 | 120.0° | 120.0° |
| C4 | C5 | O | H12 | 120.1° | 120.0° |
| C5 | C4 | N2 | H4 | 29.9° | 95.7° |
| C5 | C4 | C6 | H6 | 46.6° | 65.0° |
| C4 | C5 | H11 | H12 | 119.8° | 120.0° |
| C4 | C5 | O | H13 | 180.0° | 180.0° |
| N2 | C3 | C2 | C8 | 5.3° | 0.0° |
| N2 | C3 | C2 | C | 175.7° | 180.0° |
| N2 | C3 | C2 | C1 | 171.6° | 179.8° |
| N2 | C3 | C | C11 | 14.8° | 0.0° |
| N2 | C3 | C | N | 169.4° | 180.0° |
| C3 | N2 | C4 | H5 | 27.7° | 35.6° |
| O2 | C8 | C2 | N3 | 177.9° | 179.8° |
| O2 | C8 | C2 | C3 | 2.9° | 2.1° |
| O2 | C8 | C2 | C1 | 174.0° | 178.1° |
| O2 | C8 | N3 | H1 | 0.0° | 0.0° |
| O2 | C8 | N3 | H2 | 180.0° | 180.0° |
| O | C5 | C4 | H5 | 50.0° | 175.0° |
| O | C5 | H11 | H12 | 119.8° | 120.0° |
| C8 | C2 | C3 | C1 | 176.9° | 179.7° |
| C8 | C2 | C3 | C | 179.0° | 180.0° |
| C8 | C2 | C1 | N1 | 176.3° | 180.0° |
| C2 | C8 | N3 | H1 | 177.9° | 179.7° |
| C2 | C8 | N3 | H2 | 2.2° | 0.3° |
| C8 | C2 | C1 | H3 | 3.7° | 0.0° |
| N3 | C8 | C2 | C3 | 179.2° | 177.6° |
| N3 | C8 | C2 | C1 | 3.9° | 2.1° |
| C8 | N3 | H1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C | C11 | 170.2° | 180.0° |
| C2 | C3 | C | N | 5.6° | 0.0° |
| C3 | C2 | C1 | N1 | 0.8° | 0.3° |
| C3 | C2 | C1 | H3 | 179.2° | 179.7° |
| C2 | C3 | N2 | H4 | 63.1° | 57.4° |
| C | C3 | C2 | C1 | 4.1° | 0.2° |
| C3 | C | C11 | N | 176.1° | 180.0° |
| C3 | C | C11 | C10 | 176.8° | 180.0° |
| C3 | C | N | N1 | 2.7° | 0.3° |
| C3 | C | N | C9 | 178.2° | 180.0° |
| C | C3 | N2 | H4 | 121.8° | 122.6° |
| C3 | C | C11 | H14 | 3.2° | 0.1° |
| C2 | C1 | N1 | H3 | 180.0° | 180.0° |
| C2 | C1 | N1 | N | 3.8° | 0.0° |
| C | C11 | C10 | H14 | 180.0° | 179.9° |
| C11 | C | N | N1 | 174.3° | 179.8° |
| C11 | C | N | C9 | 1.2° | 0.0° |
| C | C11 | C10 | C9 | 0.0° | 0.0° |
| C | C11 | C10 | C12 | 179.1° | 179.9° |
| N | C | C11 | C10 | 0.7° | 0.0° |
| C | N | N1 | C1 | 1.9° | 0.2° |
| C | N | N1 | C9 | 175.0° | 179.7° |
| C | N | C9 | C10 | 1.2° | 0.0° |
| N | C | C11 | H14 | 179.3° | 179.9° |
| C | N | C9 | H15 | 178.8° | 180.0° |
| C11 | C10 | C9 | N | 0.7° | 0.0° |
| C11 | C10 | C12 | C17 | 1.0° | 0.3° |
| C11 | C10 | C9 | C12 | 179.1° | 179.9° |
| C11 | C10 | C12 | C13 | 179.8° | 180.0° |
| C11 | C10 | C9 | H15 | 179.3° | 180.0° |
| C1 | N1 | N | C9 | 173.1° | 179.9° |
| N1 | N | C9 | C10 | 174.5° | 179.7° |
| N | N1 | C1 | H3 | 176.2° | 180.0° |
| N1 | N | C9 | H15 | 5.5° | 0.3° |
| N | C9 | C10 | H15 | 180.0° | 180.0° |
| N | C9 | C10 | C12 | 179.8° | 179.9° |
| C16 | C17 | C12 | H16 | 180.0° | 180.0° |
| C16 | C17 | C12 | C10 | 177.7° | 180.0° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 1.1° | 0.3° |
| C17 | C16 | C15 | C14 | 1.0° | 0.0° |
| C17 | C16 | C15 | H18 | 178.9° | 180.0° |
| C17 | C12 | C10 | C9 | 177.9° | 179.8° |
| C17 | C12 | C10 | C13 | 178.8° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C12 | C13 | C14 | 1.3° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C12 | C13 | H20 | 178.7° | 179.7° |
| C9 | C10 | C12 | C13 | 0.9° | 0.1° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C10 | C12 | C13 | C14 | 177.5° | 179.8° |
| C12 | C10 | C11 | H14 | 0.9° | 0.0° |
| C12 | C10 | C9 | H15 | 0.2° | 0.1° |
| C10 | C12 | C17 | H16 | 2.3° | 0.0° |
| C10 | C12 | C13 | H20 | 2.4° | 0.1° |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.9° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H19 | 179.1° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.6° |
| C12 | C13 | C14 | H20 | 180.0° | 179.7° |
| C13 | C12 | C17 | H16 | 178.9° | 179.7° |
| C12 | C13 | C14 | H19 | 179.7° | 179.7° |
| C15 | C14 | C13 | H19 | 180.0° | 179.7° |
| C14 | C15 | C16 | H17 | 179.0° | 180.0° |
| C15 | C14 | C13 | H20 | 179.7° | 179.8° |
| C13 | C14 | C15 | H18 | 179.1° | 179.8° |
| H4 | N2 | C4 | H5 | 149.7° | 144.3° |
| H5 | C4 | C6 | H6 | 72.6° | 55.0° |
| H5 | C4 | C5 | H11 | 170.1° | 65.0° |
| H5 | C4 | C5 | H12 | 70.0° | 55.0° |
| H6 | C6 | C7 | H7 | 60.7° | 60.0° |
| H6 | C6 | C7 | H8 | 179.3° | 60.0° |
| H6 | C6 | C7 | H9 | 59.3° | 180.0° |
| H6 | C6 | O1 | H10 | 61.5° | 180.0° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H11 | C5 | O | H13 | 59.9° | 60.0° |
| H12 | C5 | O | H13 | 59.9° | 60.0° |
| H16 | C17 | C16 | H17 | 0.0° | 0.0° |
| H17 | C16 | C15 | H18 | 1.0° | 0.0° |
| H18 | C15 | C14 | H19 | 0.9° | 0.0° |
| H19 | C14 | C13 | H20 | 0.3° | 0.0° |
