ZOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N3 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | O3 | doub | 1.22Å | 1.22Å | |
| C14 | C15 | sing | 1.47Å | 1.45Å | |
| C15 | C16 | doub | 1.37Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| C18 | O4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C15 | O4 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.4° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C3 | 126.4° | 120.1° |
| O1 | C2 | C8 | 114.2° | 120.1° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C3 | C2 | C8 | 119.4° | 119.8° |
| C2 | C3 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.7° | 120.2° |
| C3 | C4 | H5 | 119.1° | 119.9° |
| C4 | C3 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | C7 | 118.4° | 120.2° |
| C5 | C4 | H5 | 119.1° | 119.9° |
| C6 | C5 | C7 | 120.3° | 119.9° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C5 | C7 | C8 | 121.0° | 120.0° |
| C5 | C7 | H9 | 119.5° | 120.0° |
| C7 | C8 | N1 | 122.5° | 120.1° |
| C7 | C8 | C2 | 120.1° | 119.8° |
| C8 | C7 | H9 | 119.5° | 120.0° |
| C8 | N1 | C9 | 123.5° | 120.0° |
| N1 | C8 | C2 | 117.4° | 120.1° |
| C8 | N1 | H10 | 118.3° | 120.0° |
| N1 | C9 | O2 | 120.6° | 120.0° |
| N1 | C9 | N2 | 117.9° | 120.0° |
| C9 | N1 | H10 | 118.3° | 120.0° |
| O2 | C9 | N2 | 121.4° | 120.0° |
| C9 | N2 | C10 | 125.8° | 120.6° |
| C9 | N2 | C13 | 118.5° | 120.7° |
| N2 | C10 | C11 | 111.8° | 108.6° |
| C10 | N2 | C13 | 115.6° | 118.7° |
| N2 | C10 | H11 | 108.9° | 109.6° |
| N2 | C10 | H12 | 108.9° | 109.8° |
| C10 | C11 | N3 | 107.8° | 108.7° |
| C11 | C10 | H11 | 108.9° | 109.6° |
| C11 | C10 | H12 | 108.9° | 109.6° |
| C10 | C11 | H14 | 109.9° | 109.6° |
| C10 | C11 | H13 | 109.9° | 109.6° |
| C11 | N3 | C12 | 110.6° | 118.8° |
| C11 | N3 | C14 | 120.9° | 120.6° |
| N3 | C11 | H14 | 109.9° | 109.6° |
| N3 | C11 | H13 | 109.9° | 109.6° |
| N3 | C12 | C13 | 108.5° | 108.6° |
| C12 | N3 | C14 | 128.3° | 120.6° |
| N3 | C12 | H15 | 109.7° | 109.5° |
| N3 | C12 | H16 | 109.7° | 109.6° |
| C12 | C13 | N2 | 112.4° | 108.4° |
| C12 | C13 | H18 | 108.7° | 109.6° |
| C12 | C13 | H17 | 108.7° | 109.6° |
| C13 | C12 | H15 | 109.7° | 109.6° |
| C13 | C12 | H16 | 109.7° | 109.7° |
| N3 | C14 | O3 | 118.5° | 120.0° |
| N3 | C14 | C15 | 123.8° | 120.0° |
| O3 | C14 | C15 | 117.3° | 120.0° |
| C14 | C15 | C16 | 130.8° | 125.9° |
| C14 | C15 | O4 | 119.1° | 126.0° |
| C15 | C16 | C17 | 107.1° | 106.7° |
| C16 | C15 | O4 | 110.1° | 108.1° |
| C15 | C16 | H19 | 126.5° | 126.7° |
| C16 | C17 | C18 | 106.1° | 107.1° |
| C16 | C17 | H20 | 126.9° | 126.4° |
| C17 | C16 | H19 | 126.5° | 126.7° |
| C17 | C18 | O4 | 110.0° | 108.8° |
| C18 | C17 | H20 | 127.0° | 126.4° |
| C17 | C18 | H21 | 125.0° | 125.6° |
| C18 | O4 | C15 | 106.8° | 109.4° |
| O4 | C18 | H21 | 125.0° | 125.6° |
| N2 | C13 | H18 | 108.7° | 109.5° |
| N2 | C13 | H17 | 108.7° | 110.1° |
| H8 | C6 | H6 | 109.5° | 109.5° |
| H8 | C6 | H7 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.6° |
| H18 | C13 | H17 | 109.5° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 109.7° |
| H15 | C12 | H16 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 24.8° | 0.0° |
| C1 | O1 | C2 | C8 | 155.3° | 179.5° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C8 | 179.8° | 179.5° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C8 | C7 | 179.5° | 179.8° |
| O1 | C2 | C8 | N1 | 1.0° | 0.3° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.0° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C3 | C2 | C8 | C7 | 0.6° | 0.3° |
| C3 | C2 | C8 | N1 | 179.1° | 179.7° |
| C2 | C3 | C4 | H5 | 179.6° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.9° | 179.7° |
| C3 | C4 | C5 | C7 | 0.5° | 0.3° |
| C4 | C3 | C2 | C8 | 0.2° | 0.6° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.0° |
| C4 | C5 | C6 | H8 | 90.2° | 90.0° |
| C4 | C5 | C6 | H6 | 149.8° | 150.0° |
| C4 | C5 | C6 | H7 | 29.8° | 30.0° |
| C4 | C5 | C7 | H9 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.6° | 180.0° |
| C6 | C5 | C7 | C8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H5 | 0.1° | 0.1° |
| C5 | C6 | H8 | H6 | 120.0° | 120.1° |
| C5 | C6 | H8 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | C5 | C7 | H9 | 0.4° | 0.0° |
| C5 | C7 | C8 | H9 | 180.0° | 180.0° |
| C5 | C7 | C8 | N1 | 178.9° | 180.0° |
| C5 | C7 | C8 | C2 | 0.5° | 0.0° |
| C7 | C5 | C4 | H5 | 179.5° | 180.0° |
| C7 | C5 | C6 | H8 | 90.2° | 90.0° |
| C7 | C5 | C6 | H6 | 29.8° | 30.0° |
| C7 | C5 | C6 | H7 | 149.8° | 150.0° |
| C7 | C8 | N1 | C2 | 178.4° | 180.0° |
| C7 | C8 | N1 | C9 | 104.4° | 6.9° |
| C7 | C8 | N1 | H10 | 75.6° | 172.8° |
| C8 | N1 | C9 | H10 | 180.0° | 179.7° |
| C8 | N1 | C9 | O2 | 11.5° | 4.5° |
| C8 | N1 | C9 | N2 | 167.7° | 175.5° |
| N1 | C8 | C7 | H9 | 1.1° | 0.0° |
| N1 | C9 | O2 | N2 | 179.2° | 180.0° |
| N1 | C9 | N2 | C10 | 7.7° | 177.1° |
| C9 | N1 | C8 | C2 | 74.0° | 173.1° |
| N1 | C9 | N2 | C13 | 175.4° | 2.8° |
| O2 | C9 | N2 | C10 | 171.4° | 3.0° |
| O2 | C9 | N2 | C13 | 5.4° | 177.2° |
| O2 | C9 | N1 | H10 | 168.5° | 175.8° |
| C9 | N2 | C10 | C13 | 176.9° | 179.8° |
| C9 | N2 | C10 | C11 | 136.6° | 124.8° |
| C9 | N2 | C13 | C12 | 138.1° | 124.7° |
| N2 | C9 | N1 | H10 | 12.3° | 4.2° |
| C9 | N2 | C10 | H11 | 103.0° | 115.5° |
| C9 | N2 | C10 | H12 | 16.3° | 5.0° |
| C9 | N2 | C13 | H18 | 101.5° | 5.1° |
| C9 | N2 | C13 | H17 | 17.7° | 115.5° |
| N2 | C10 | C11 | H11 | 120.4° | 119.7° |
| N2 | C10 | C11 | H12 | 120.3° | 119.9° |
| N2 | C10 | C11 | N3 | 55.1° | 49.4° |
| C10 | N2 | C13 | C12 | 44.7° | 55.5° |
| N2 | C10 | H11 | H12 | 118.9° | 120.5° |
| C10 | N2 | C13 | H18 | 75.7° | 175.0° |
| C10 | N2 | C13 | H17 | 165.2° | 64.4° |
| N2 | C10 | C11 | H14 | 174.8° | 169.1° |
| N2 | C10 | C11 | H13 | 64.6° | 70.4° |
| C10 | C11 | N3 | H14 | 119.8° | 119.7° |
| C10 | C11 | N3 | H13 | 119.7° | 119.8° |
| C10 | C11 | N3 | C12 | 65.7° | 55.2° |
| C10 | C11 | N3 | C14 | 110.0° | 125.0° |
| C11 | C10 | N2 | C13 | 46.5° | 55.4° |
| C11 | C10 | H11 | H12 | 118.9° | 120.4° |
| C10 | C11 | H14 | H13 | 120.8° | 120.4° |
| C11 | N3 | C12 | C14 | 175.3° | 179.7° |
| C11 | N3 | C12 | C13 | 63.9° | 55.5° |
| C11 | N3 | C14 | O3 | 17.2° | 175.3° |
| C11 | N3 | C14 | C15 | 155.6° | 4.7° |
| N3 | C11 | C10 | H11 | 65.2° | 70.3° |
| N3 | C11 | C10 | H12 | 175.4° | 169.3° |
| N3 | C11 | H14 | H13 | 120.8° | 120.5° |
| C11 | N3 | C12 | H15 | 176.2° | 64.3° |
| C11 | N3 | C12 | H16 | 55.9° | 175.3° |
| N3 | C12 | C13 | H15 | 119.8° | 119.7° |
| N3 | C12 | C13 | H16 | 119.8° | 119.7° |
| C12 | N3 | C14 | O3 | 168.0° | 4.4° |
| C12 | N3 | C14 | C15 | 19.3° | 175.6° |
| N3 | C12 | C13 | N2 | 51.7° | 49.7° |
| N3 | C12 | C13 | H18 | 68.8° | 169.2° |
| N3 | C12 | C13 | H17 | 172.1° | 70.5° |
| C12 | N3 | C11 | H14 | 174.6° | 174.9° |
| C12 | N3 | C11 | H13 | 54.1° | 64.6° |
| N3 | C12 | H15 | H16 | 120.4° | 120.4° |
| C13 | C12 | N3 | C14 | 111.3° | 124.8° |
| C12 | C13 | N2 | H18 | 120.4° | 119.5° |
| C12 | C13 | N2 | H17 | 120.4° | 119.9° |
| C12 | C13 | H18 | H17 | 118.7° | 120.3° |
| C13 | C12 | H15 | H16 | 120.4° | 120.5° |
| N3 | C14 | O3 | C15 | 173.3° | 180.0° |
| N3 | C14 | C15 | C16 | 173.2° | 172.4° |
| N3 | C14 | C15 | O4 | 8.9° | 7.9° |
| C14 | N3 | C11 | H14 | 9.8° | 5.3° |
| C14 | N3 | C11 | H13 | 130.3° | 115.2° |
| C14 | N3 | C12 | H15 | 8.5° | 115.4° |
| C14 | N3 | C12 | H16 | 128.9° | 5.0° |
| O3 | C14 | C15 | C16 | 13.9° | 7.6° |
| O3 | C14 | C15 | O4 | 164.0° | 172.1° |
| C14 | C15 | C16 | O4 | 178.0° | 179.7° |
| C14 | C15 | C16 | C17 | 177.9° | 179.7° |
| C14 | C15 | O4 | C18 | 178.5° | 179.7° |
| C14 | C15 | C16 | H19 | 2.0° | 0.3° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | O4 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H20 | 179.7° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C16 | C17 | C18 | O4 | 0.5° | 0.0° |
| C17 | C16 | C15 | O4 | 0.1° | 0.0° |
| C16 | C17 | C18 | H21 | 179.5° | 180.0° |
| C17 | C18 | O4 | H21 | 180.0° | 180.0° |
| C17 | C18 | O4 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | H19 | 179.6° | 180.0° |
| O4 | C18 | C17 | H20 | 179.5° | 180.0° |
| C2 | C8 | N1 | H10 | 106.0° | 7.3° |
| C2 | C8 | C7 | H9 | 179.5° | 180.0° |
| C8 | C2 | C3 | H4 | 179.8° | 180.0° |
| C13 | N2 | C10 | H11 | 73.9° | 64.4° |
| C13 | N2 | C10 | H12 | 166.8° | 175.2° |
| N2 | C13 | H18 | H17 | 118.7° | 120.9° |
| N2 | C13 | C12 | H15 | 171.5° | 70.0° |
| N2 | C13 | C12 | H16 | 68.2° | 169.4° |
| O4 | C15 | C16 | H19 | 179.9° | 180.0° |
| C15 | O4 | C18 | H21 | 179.5° | 180.0° |
| H5 | C4 | C3 | H4 | 0.4° | 0.3° |
| H8 | C6 | H6 | H7 | 120.0° | 120.0° |
| H11 | C10 | C11 | H14 | 54.5° | 49.5° |
| H11 | C10 | C11 | H13 | 175.0° | 169.9° |
| H12 | C10 | C11 | H14 | 64.8° | 70.9° |
| H12 | C10 | C11 | H13 | 55.7° | 49.5° |
| H18 | C13 | C12 | H15 | 51.1° | 49.5° |
| H18 | C13 | C12 | H16 | 171.4° | 71.1° |
| H17 | C13 | C12 | H15 | 68.1° | 169.8° |
| H17 | C13 | C12 | H16 | 52.2° | 49.2° |
| H20 | C17 | C16 | H19 | 0.3° | 0.0° |
| H20 | C17 | C18 | H21 | 0.5° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
