A1ATZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.30Å | |
| C1 | O2 | sing | 1.34Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.60Å | |
| C2 | N1 | sing | 1.47Å | 1.53Å | |
| C2 | C10 | sing | 1.51Å | 1.57Å | |
| N1 | C3 | sing | 1.40Å | 1.46Å | |
| C3 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.49Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.44Å | |
| C6 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| O3 | C7 | sing | 1.34Å | 1.42Å | |
| C7 | O4 | doub | 1.22Å | 1.28Å | |
| C7 | N2 | sing | 1.35Å | 1.45Å | |
| N2 | C8 | sing | 1.39Å | 1.45Å | |
| C8 | C9 | doub | 1.38Å | 1.47Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.49Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.49Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.48Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.49Å | Aromatic |
| C15 | O5 | sing | 1.36Å | 1.45Å | |
| O5 | C16 | sing | 1.43Å | 1.49Å | |
| C16 | C17 | sing | 1.51Å | 1.59Å | |
| C17 | C18 | doub | 1.38Å | 1.47Å | Aromatic |
| C17 | C28 | sing | 1.38Å | 1.47Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.47Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.52Å | |
| C19 | C26 | doub | 1.39Å | 1.47Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.48Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.47Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.48Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.47Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.47Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.48Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.47Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.48Å | Aromatic |
| C28 | CL1 | sing | 1.74Å | 1.82Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 125.6° | 120.0° |
| O1 | C1 | C2 | 120.7° | 120.0° |
| O2 | C1 | C2 | 113.7° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C1 | C2 | N1 | 106.7° | 109.5° |
| C1 | C2 | C10 | 108.7° | 109.5° |
| C1 | C2 | H2 | 110.6° | 109.5° |
| N1 | C2 | C10 | 108.0° | 109.5° |
| C2 | N1 | C3 | 120.9° | 120.0° |
| N1 | C2 | H2 | 111.7° | 109.4° |
| C2 | N1 | H3 | 106.5° | 120.0° |
| C2 | C10 | C11 | 124.3° | 120.0° |
| C2 | C10 | C15 | 117.4° | 120.0° |
| C10 | C2 | H2 | 111.0° | 109.5° |
| N1 | C3 | C4 | 121.2° | 120.0° |
| N1 | C3 | C9 | 118.4° | 120.0° |
| C3 | N1 | H3 | 106.5° | 120.0° |
| C4 | C3 | C9 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.2° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C3 | C9 | C8 | 116.8° | 119.8° |
| C3 | C9 | H7 | 121.6° | 120.1° |
| C4 | C5 | C6 | 117.2° | 120.0° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | H5 | 121.4° | 120.0° |
| C5 | C6 | O3 | 129.4° | 132.9° |
| C5 | C6 | C8 | 121.5° | 119.8° |
| C6 | C5 | H5 | 121.4° | 120.0° |
| O3 | C6 | C8 | 109.1° | 107.2° |
| C6 | O3 | C7 | 108.9° | 109.2° |
| C6 | C8 | N2 | 105.7° | 106.6° |
| C6 | C8 | C9 | 123.0° | 120.1° |
| O3 | C7 | O4 | 125.4° | 125.2° |
| O3 | C7 | N2 | 106.5° | 109.4° |
| O4 | C7 | N2 | 128.1° | 125.3° |
| C7 | N2 | C8 | 109.8° | 107.6° |
| C7 | N2 | H6 | 125.1° | 126.2° |
| N2 | C8 | C9 | 131.3° | 133.3° |
| C8 | N2 | H6 | 125.1° | 126.2° |
| C8 | C9 | H7 | 121.6° | 120.1° |
| C11 | C10 | C15 | 118.3° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | H8 | 119.5° | 120.0° |
| C10 | C15 | C14 | 121.1° | 119.9° |
| C10 | C15 | O5 | 114.4° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C12 | C11 | H8 | 119.5° | 119.9° |
| C11 | C12 | H9 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H9 | 120.1° | 120.0° |
| C12 | C13 | H10 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C14 | C13 | H10 | 119.9° | 120.0° |
| C13 | C14 | H11 | 120.2° | 120.0° |
| C14 | C15 | O5 | 124.6° | 120.1° |
| C15 | C14 | H11 | 120.2° | 120.0° |
| C15 | O5 | C16 | 119.0° | 116.9° |
| O5 | C16 | C17 | 109.5° | 109.5° |
| O5 | C16 | H12 | 109.5° | 109.5° |
| O5 | C16 | H13 | 109.5° | 109.5° |
| C16 | C17 | C18 | 119.5° | 119.9° |
| C16 | C17 | C28 | 121.6° | 119.9° |
| C17 | C16 | H12 | 109.5° | 109.4° |
| C17 | C16 | H13 | 109.5° | 109.4° |
| C18 | C17 | C28 | 118.9° | 120.1° |
| C17 | C18 | C19 | 121.3° | 119.9° |
| C17 | C18 | H14 | 119.4° | 120.1° |
| C17 | C28 | C27 | 120.3° | 120.2° |
| C17 | C28 | CL1 | 120.0° | 119.9° |
| C18 | C19 | C20 | 119.3° | 120.2° |
| C18 | C19 | C26 | 119.7° | 119.7° |
| C19 | C18 | H14 | 119.3° | 120.0° |
| C20 | C19 | C26 | 121.0° | 120.1° |
| C19 | C20 | C21 | 120.8° | 120.1° |
| C19 | C20 | C25 | 119.7° | 120.1° |
| C19 | C26 | C27 | 119.9° | 119.9° |
| C19 | C26 | H20 | 120.1° | 120.0° |
| C21 | C20 | C25 | 119.5° | 119.8° |
| C20 | C21 | C22 | 120.5° | 119.9° |
| C20 | C21 | H15 | 119.7° | 120.1° |
| C20 | C25 | C24 | 120.0° | 119.9° |
| C20 | C25 | H19 | 120.0° | 120.1° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C22 | C21 | H15 | 119.7° | 120.1° |
| C21 | C22 | H16 | 120.1° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.3° |
| C23 | C22 | H16 | 120.1° | 120.0° |
| C22 | C23 | H17 | 120.2° | 119.9° |
| C23 | C24 | C25 | 120.5° | 120.1° |
| C24 | C23 | H17 | 120.1° | 119.9° |
| C23 | C24 | H18 | 119.7° | 119.9° |
| C25 | C24 | H18 | 119.8° | 120.0° |
| C24 | C25 | H19 | 120.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C27 | C26 | H20 | 120.0° | 120.0° |
| C26 | C27 | H21 | 120.0° | 119.9° |
| C27 | C28 | CL1 | 119.7° | 119.9° |
| C28 | C27 | H21 | 120.0° | 120.0° |
| H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 178.1° | 179.7° |
| O1 | C1 | C2 | N1 | 154.8° | 0.3° |
| O1 | C1 | C2 | C10 | 89.0° | 120.3° |
| O1 | C1 | C2 | H2 | 33.1° | 119.7° |
| O1 | C1 | O2 | H1 | 0.0° | 0.4° |
| O2 | C1 | C2 | N1 | 23.4° | 180.0° |
| O2 | C1 | C2 | C10 | 92.8° | 60.0° |
| O2 | C1 | C2 | H2 | 145.1° | 60.0° |
| C1 | C2 | N1 | C10 | 116.7° | 120.0° |
| C1 | C2 | N1 | H2 | 121.0° | 120.0° |
| C1 | C2 | C10 | H2 | 121.9° | 120.0° |
| C1 | C2 | N1 | C3 | 70.1° | 85.0° |
| C1 | C2 | C10 | C11 | 8.8° | 95.0° |
| C1 | C2 | C10 | C15 | 170.8° | 85.4° |
| C2 | C1 | O2 | H1 | 178.1° | 179.9° |
| C1 | C2 | N1 | H3 | 51.5° | 95.0° |
| N1 | C2 | C10 | H2 | 122.7° | 119.9° |
| C2 | N1 | C3 | H3 | 121.6° | 179.9° |
| C2 | N1 | C3 | C4 | 10.5° | 0.1° |
| C2 | N1 | C3 | C9 | 168.3° | 179.7° |
| N1 | C2 | C10 | C11 | 124.1° | 25.0° |
| N1 | C2 | C10 | C15 | 55.4° | 154.5° |
| C10 | C2 | N1 | C3 | 173.2° | 154.9° |
| C2 | C10 | C11 | C15 | 179.5° | 179.5° |
| C2 | C10 | C11 | C12 | 179.7° | 179.9° |
| C2 | C10 | C15 | C14 | 179.7° | 180.0° |
| C2 | C10 | C15 | O5 | 0.0° | 0.1° |
| C2 | C10 | C11 | H8 | 0.3° | 0.3° |
| C10 | C2 | N1 | H3 | 65.2° | 25.0° |
| N1 | C3 | C4 | C9 | 178.7° | 179.6° |
| N1 | C3 | C4 | C5 | 179.6° | 179.7° |
| N1 | C3 | C9 | C8 | 179.6° | 179.7° |
| C3 | N1 | C2 | H2 | 50.9° | 35.0° |
| N1 | C3 | C4 | H4 | 0.4° | 0.4° |
| N1 | C3 | C9 | H7 | 0.4° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C9 | C8 | 0.9° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C9 | H7 | 179.1° | 180.0° |
| C4 | C3 | N1 | H3 | 111.1° | 180.0° |
| C9 | C3 | C4 | C5 | 0.9° | 0.1° |
| C3 | C9 | C8 | C6 | 0.2° | 0.1° |
| C3 | C9 | C8 | N2 | 179.3° | 179.9° |
| C3 | C9 | C8 | H7 | 180.0° | 179.9° |
| C9 | C3 | C4 | H4 | 179.1° | 180.0° |
| C9 | C3 | N1 | H3 | 70.1° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O3 | 179.9° | 180.0° |
| C4 | C5 | C6 | C8 | 0.5° | 0.0° |
| C5 | C6 | O3 | C8 | 179.7° | 179.9° |
| C5 | C6 | O3 | C7 | 179.6° | 179.9° |
| C5 | C6 | C8 | N2 | 179.9° | 179.9° |
| C5 | C6 | C8 | C9 | 0.5° | 0.1° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C6 | O3 | C7 | O4 | 179.0° | 180.0° |
| C6 | O3 | C7 | N2 | 0.3° | 0.0° |
| O3 | C6 | C8 | N2 | 0.2° | 0.0° |
| O3 | C6 | C8 | C9 | 179.8° | 180.0° |
| O3 | C6 | C5 | H5 | 0.1° | 0.1° |
| C8 | C6 | O3 | C7 | 0.1° | 0.0° |
| C6 | C8 | N2 | C7 | 0.4° | 0.0° |
| C6 | C8 | N2 | C9 | 179.5° | 180.0° |
| C8 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C8 | C9 | H7 | 179.8° | 180.0° |
| C6 | C8 | N2 | H6 | 179.6° | 180.0° |
| O3 | C7 | O4 | N2 | 178.4° | 180.0° |
| O3 | C7 | N2 | C8 | 0.4° | 0.0° |
| O3 | C7 | N2 | H6 | 179.6° | 180.0° |
| O4 | C7 | N2 | C8 | 179.1° | 180.0° |
| O4 | C7 | N2 | H6 | 0.9° | 0.0° |
| C7 | N2 | C8 | H6 | 180.0° | 180.0° |
| C7 | N2 | C8 | C9 | 179.9° | 180.0° |
| N2 | C8 | C9 | H7 | 0.7° | 0.0° |
| C9 | C8 | N2 | H6 | 0.1° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C15 | C14 | 0.2° | 0.4° |
| C11 | C10 | C15 | O5 | 179.6° | 179.7° |
| C11 | C10 | C2 | H2 | 113.1° | 144.9° |
| C10 | C11 | C12 | H9 | 179.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.2° | 0.5° |
| C10 | C15 | C14 | C13 | 0.2° | 0.1° |
| C10 | C15 | C14 | O5 | 179.8° | 179.9° |
| C10 | C15 | O5 | C16 | 157.3° | 179.9° |
| C15 | C10 | C2 | H2 | 67.4° | 34.6° |
| C15 | C10 | C11 | H8 | 179.8° | 179.8° |
| C10 | C15 | C14 | H11 | 179.9° | 179.8° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | H10 | 179.5° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C13 | C12 | C11 | H8 | 179.9° | 180.0° |
| C12 | C13 | C14 | H11 | 179.5° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | O5 | 179.9° | 179.9° |
| C14 | C13 | C12 | H9 | 179.5° | 180.0° |
| C14 | C15 | O5 | C16 | 22.5° | 0.1° |
| C15 | C14 | C13 | H10 | 179.5° | 179.9° |
| C15 | O5 | C16 | C17 | 175.1° | 180.0° |
| O5 | C15 | C14 | H11 | 0.1° | 0.1° |
| C15 | O5 | C16 | H12 | 55.1° | 60.0° |
| C15 | O5 | C16 | H13 | 64.9° | 60.1° |
| O5 | C16 | C17 | H12 | 120.0° | 120.0° |
| O5 | C16 | C17 | H13 | 120.0° | 120.0° |
| O5 | C16 | C17 | C18 | 3.3° | 0.0° |
| O5 | C16 | C17 | C28 | 176.8° | 179.7° |
| O5 | C16 | H12 | H13 | 120.0° | 120.1° |
| C16 | C17 | C18 | C28 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C28 | C27 | 179.6° | 179.7° |
| C16 | C17 | C28 | CL1 | 0.0° | 0.0° |
| C17 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | C18 | H14 | 0.3° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | C19 | C26 | 0.7° | 0.0° |
| C18 | C17 | C28 | C27 | 0.3° | 0.5° |
| C18 | C17 | C28 | CL1 | 179.9° | 179.7° |
| C18 | C17 | C16 | H12 | 123.4° | 120.0° |
| C18 | C17 | C16 | H13 | 116.7° | 120.0° |
| C28 | C17 | C18 | C19 | 0.2° | 0.2° |
| C17 | C28 | C27 | C26 | 0.9° | 0.5° |
| C17 | C28 | C27 | CL1 | 179.5° | 179.8° |
| C28 | C17 | C16 | H12 | 56.7° | 60.3° |
| C28 | C17 | C16 | H13 | 63.2° | 59.7° |
| C28 | C17 | C18 | H14 | 179.8° | 179.7° |
| C17 | C28 | C27 | H21 | 179.1° | 179.7° |
| C18 | C19 | C20 | C26 | 178.8° | 180.0° |
| C18 | C19 | C20 | C21 | 33.2° | 180.0° |
| C18 | C19 | C20 | C25 | 145.3° | 0.2° |
| C18 | C19 | C26 | C27 | 1.3° | 0.0° |
| C18 | C19 | C26 | H20 | 178.7° | 179.9° |
| C19 | C20 | C21 | C25 | 178.5° | 179.8° |
| C19 | C20 | C21 | C22 | 179.2° | 180.0° |
| C19 | C20 | C25 | C24 | 179.3° | 179.6° |
| C20 | C19 | C26 | C27 | 179.9° | 180.0° |
| C20 | C19 | C18 | H14 | 0.5° | 0.0° |
| C19 | C20 | C21 | H15 | 0.8° | 0.0° |
| C19 | C20 | C25 | H19 | 0.7° | 0.1° |
| C20 | C19 | C26 | H20 | 0.0° | 0.1° |
| C26 | C19 | C20 | C21 | 148.0° | 0.0° |
| C26 | C19 | C20 | C25 | 33.5° | 179.8° |
| C19 | C26 | C27 | H20 | 180.0° | 179.9° |
| C19 | C26 | C27 | C28 | 1.4° | 0.3° |
| C26 | C19 | C18 | H14 | 179.3° | 180.0° |
| C19 | C26 | C27 | H21 | 178.6° | 179.9° |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C25 | C24 | 0.7° | 0.5° |
| C20 | C21 | C22 | H16 | 179.9° | 179.9° |
| C21 | C20 | C25 | H19 | 179.3° | 179.7° |
| C25 | C20 | C21 | C22 | 0.6° | 0.2° |
| C20 | C25 | C24 | C23 | 0.3° | 0.6° |
| C20 | C25 | C24 | H19 | 180.0° | 179.7° |
| C25 | C20 | C21 | H15 | 179.4° | 179.8° |
| C20 | C25 | C24 | H18 | 179.7° | 179.7° |
| C21 | C22 | C23 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C21 | C22 | C23 | H17 | 179.7° | 180.0° |
| C22 | C23 | C24 | H17 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.4° |
| C23 | C22 | C21 | H15 | 179.9° | 180.0° |
| C22 | C23 | C24 | H18 | 179.8° | 180.0° |
| C23 | C24 | C25 | H18 | 180.0° | 179.6° |
| C24 | C23 | C22 | H16 | 179.7° | 180.0° |
| C23 | C24 | C25 | H19 | 179.7° | 179.6° |
| C25 | C24 | C23 | H17 | 179.8° | 179.7° |
| C26 | C27 | C28 | H21 | 180.0° | 179.8° |
| C26 | C27 | C28 | CL1 | 179.5° | 179.7° |
| C28 | C27 | C26 | H20 | 178.6° | 179.8° |
| CL1 | C28 | C27 | H21 | 0.5° | 0.1° |
| H2 | C2 | N1 | H3 | 172.5° | 145.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.0° |
| H9 | C12 | C13 | H10 | 0.5° | 0.0° |
| H10 | C13 | C14 | H11 | 0.5° | 0.0° |
| H15 | C21 | C22 | H16 | 0.1° | 0.1° |
| H16 | C22 | C23 | H17 | 0.3° | 0.1° |
| H17 | C23 | C24 | H18 | 0.2° | 0.1° |
| H18 | C24 | C25 | H19 | 0.3° | 0.0° |
| H20 | C26 | C27 | H21 | 1.4° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
