ZOH
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 | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| N3 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O3 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.47Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
| C15 | O4 | sing | 1.34Å | 1.37Å | Aromatic |
| O4 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| C13 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.8° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | C3 | 120.8° | 120.0° |
| O1 | C2 | C18 | 119.4° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C2 | C18 | 119.8° | 120.0° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C4 | C5 | N1 | 119.8° | 120.0° |
| C4 | C5 | C17 | 119.1° | 120.0° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C5 | N1 | C6 | 123.5° | 120.0° |
| N1 | C5 | C17 | 121.1° | 120.0° |
| C5 | N1 | H6 | 118.3° | 120.0° |
| N1 | C6 | O2 | 121.2° | 120.0° |
| N1 | C6 | N2 | 117.6° | 120.0° |
| C6 | N1 | H6 | 118.3° | 120.0° |
| O2 | C6 | N2 | 121.2° | 120.0° |
| C6 | N2 | C7 | 120.7° | 120.6° |
| C6 | N2 | C10 | 123.0° | 120.7° |
| N2 | C7 | C8 | 110.9° | 108.6° |
| C7 | N2 | C10 | 116.1° | 118.7° |
| N2 | C7 | H8 | 109.1° | 109.6° |
| N2 | C7 | H7 | 109.1° | 109.8° |
| C7 | C8 | N3 | 109.4° | 108.7° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C8 | C7 | H7 | 109.1° | 109.7° |
| C7 | C8 | H10 | 109.5° | 109.6° |
| C7 | C8 | H9 | 109.5° | 109.6° |
| C8 | N3 | C9 | 111.3° | 118.8° |
| C8 | N3 | C12 | 122.0° | 120.6° |
| N3 | C8 | H10 | 109.5° | 109.6° |
| N3 | C8 | H9 | 109.5° | 109.6° |
| N3 | C9 | C10 | 111.5° | 108.7° |
| C9 | N3 | C12 | 126.7° | 120.6° |
| N3 | C9 | H12 | 109.0° | 109.6° |
| N3 | C9 | H11 | 109.0° | 109.6° |
| C9 | C10 | C11 | 112.9° | 109.5° |
| C9 | C10 | N2 | 110.9° | 108.4° |
| C9 | C10 | H13 | 107.4° | 110.1° |
| C10 | C9 | H12 | 109.0° | 109.6° |
| C10 | C9 | H11 | 109.0° | 109.6° |
| C11 | C10 | N2 | 110.4° | 109.6° |
| C11 | C10 | H13 | 107.3° | 109.6° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H16 | 109.4° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| N3 | C12 | O3 | 119.6° | 120.0° |
| N3 | C12 | C13 | 123.3° | 120.0° |
| O3 | C12 | C13 | 117.1° | 120.0° |
| C12 | C13 | C14 | 127.8° | 127.2° |
| C12 | C13 | C16 | 126.3° | 127.2° |
| C13 | C14 | C15 | 106.8° | 105.9° |
| C14 | C13 | C16 | 105.8° | 105.6° |
| C13 | C14 | H17 | 126.6° | 127.0° |
| C14 | C15 | O4 | 110.2° | 109.2° |
| C14 | C15 | H18 | 124.9° | 125.4° |
| C15 | C14 | H17 | 126.6° | 127.1° |
| C15 | O4 | C16 | 107.3° | 110.9° |
| O4 | C15 | H18 | 124.9° | 125.4° |
| O4 | C16 | C13 | 109.8° | 108.4° |
| O4 | C16 | H19 | 125.1° | 125.8° |
| C5 | C17 | C18 | 120.5° | 120.0° |
| C5 | C17 | H20 | 119.7° | 120.0° |
| C17 | C18 | C2 | 120.0° | 120.0° |
| C18 | C17 | H20 | 119.8° | 120.0° |
| C17 | C18 | H21 | 120.0° | 119.9° |
| C2 | C18 | H21 | 120.0° | 120.0° |
| N2 | C10 | H13 | 107.7° | 109.6° |
| C13 | C16 | H19 | 125.1° | 125.8° |
| H8 | C7 | H7 | 109.4° | 109.6° |
| H10 | C8 | H9 | 109.5° | 109.8° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H12 | C9 | H11 | 109.4° | 109.7° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.4° | 109.5° |
| H16 | C11 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 54.9° | 180.0° |
| C1 | O1 | C2 | C18 | 125.1° | 0.5° |
| O1 | C1 | H3 | H1 | 120.0° | 120.1° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C3 | C18 | 180.0° | 179.5° |
| O1 | C2 | C3 | C4 | 179.6° | 180.0° |
| O1 | C2 | C18 | C17 | 179.1° | 179.7° |
| C2 | O1 | C1 | H3 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.1° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.4° | 0.5° |
| O1 | C2 | C18 | H21 | 0.9° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C18 | C17 | 0.9° | 0.8° |
| C2 | C3 | C4 | H5 | 179.7° | 179.7° |
| C3 | C2 | C18 | H21 | 179.1° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.3° | 179.8° |
| C3 | C4 | C5 | C17 | 0.4° | 0.2° |
| C4 | C3 | C2 | C18 | 0.3° | 0.5° |
| C4 | C5 | N1 | C17 | 178.8° | 180.0° |
| C4 | C5 | N1 | C6 | 79.4° | 154.1° |
| C4 | C5 | C17 | C18 | 0.1° | 0.0° |
| C4 | C5 | N1 | H6 | 100.6° | 25.6° |
| C4 | C5 | C17 | H20 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 179.5° |
| C5 | N1 | C6 | H6 | 180.0° | 179.8° |
| C5 | N1 | C6 | O2 | 0.2° | 6.3° |
| C5 | N1 | C6 | N2 | 178.9° | 173.7° |
| N1 | C5 | C17 | C18 | 178.7° | 180.0° |
| N1 | C5 | C4 | H5 | 0.7° | 0.1° |
| N1 | C5 | C17 | H20 | 1.3° | 0.0° |
| N1 | C6 | O2 | N2 | 179.1° | 180.0° |
| N1 | C6 | N2 | C7 | 171.2° | 7.5° |
| C6 | N1 | C5 | C17 | 99.4° | 25.9° |
| N1 | C6 | N2 | C10 | 4.3° | 172.3° |
| O2 | C6 | N2 | C7 | 7.9° | 172.5° |
| O2 | C6 | N2 | C10 | 176.6° | 7.7° |
| O2 | C6 | N1 | H6 | 179.8° | 174.0° |
| C6 | N2 | C7 | C10 | 175.8° | 179.8° |
| C6 | N2 | C7 | C8 | 134.2° | 124.8° |
| C6 | N2 | C10 | C9 | 138.0° | 124.7° |
| C6 | N2 | C10 | C11 | 96.2° | 5.2° |
| N2 | C6 | N1 | H6 | 1.1° | 6.1° |
| C6 | N2 | C7 | H8 | 105.6° | 115.5° |
| C6 | N2 | C7 | H7 | 14.0° | 4.9° |
| C6 | N2 | C10 | H13 | 20.7° | 115.1° |
| N2 | C7 | C8 | H8 | 120.2° | 119.7° |
| N2 | C7 | C8 | H7 | 120.2° | 120.0° |
| N2 | C7 | C8 | N3 | 55.8° | 49.4° |
| C7 | N2 | C10 | C9 | 46.3° | 55.5° |
| C7 | N2 | C10 | C11 | 79.6° | 175.0° |
| N2 | C7 | H8 | H7 | 119.4° | 120.5° |
| N2 | C7 | C8 | H10 | 175.8° | 169.1° |
| N2 | C7 | C8 | H9 | 64.2° | 70.4° |
| C7 | N2 | C10 | H13 | 163.6° | 64.7° |
| C7 | C8 | N3 | H10 | 120.0° | 119.7° |
| C7 | C8 | N3 | H9 | 120.0° | 119.7° |
| C7 | C8 | N3 | C9 | 61.6° | 55.2° |
| C7 | C8 | N3 | C12 | 119.5° | 125.0° |
| C8 | C7 | N2 | C10 | 49.9° | 55.4° |
| C8 | C7 | H8 | H7 | 119.3° | 120.4° |
| C7 | C8 | H10 | H9 | 120.0° | 120.4° |
| C8 | N3 | C9 | C12 | 178.9° | 179.8° |
| C8 | N3 | C9 | C10 | 58.9° | 55.5° |
| C8 | N3 | C12 | O3 | 0.4° | 5.8° |
| C8 | N3 | C12 | C13 | 179.9° | 174.1° |
| N3 | C8 | C7 | H8 | 64.4° | 70.3° |
| N3 | C8 | C7 | H7 | 176.0° | 169.4° |
| N3 | C8 | H10 | H9 | 120.0° | 120.5° |
| C8 | N3 | C9 | H12 | 179.2° | 64.3° |
| C8 | N3 | C9 | H11 | 61.5° | 175.2° |
| N3 | C9 | C10 | H12 | 120.3° | 119.8° |
| N3 | C9 | C10 | H11 | 120.3° | 119.7° |
| N3 | C9 | C10 | C11 | 75.2° | 169.2° |
| C9 | N3 | C12 | O3 | 178.3° | 174.4° |
| C9 | N3 | C12 | C13 | 1.1° | 5.7° |
| N3 | C9 | C10 | N2 | 49.3° | 49.7° |
| C9 | N3 | C8 | H10 | 178.4° | 174.9° |
| C9 | N3 | C8 | H9 | 58.4° | 64.5° |
| N3 | C9 | C10 | H13 | 166.7° | 70.2° |
| N3 | C9 | H12 | H11 | 119.1° | 120.4° |
| C9 | C10 | C11 | N2 | 124.8° | 118.8° |
| C9 | C10 | C11 | H13 | 118.1° | 120.9° |
| C10 | C9 | N3 | C12 | 122.2° | 124.8° |
| C9 | C10 | N2 | H13 | 117.2° | 120.2° |
| C10 | C9 | H12 | H11 | 119.1° | 120.4° |
| C9 | C10 | C11 | H15 | 180.0° | 70.4° |
| C9 | C10 | C11 | H16 | 60.0° | 49.6° |
| C9 | C10 | C11 | H14 | 60.0° | 169.6° |
| C11 | C10 | N2 | H13 | 116.9° | 120.3° |
| C11 | C10 | C9 | H12 | 45.1° | 49.5° |
| C11 | C10 | C9 | H11 | 164.4° | 71.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| C10 | C11 | H15 | H14 | 120.0° | 120.0° |
| C10 | C11 | H16 | H14 | 120.0° | 120.0° |
| N3 | C12 | O3 | C13 | 179.5° | 179.9° |
| N3 | C12 | C13 | C14 | 45.5° | 25.8° |
| N3 | C12 | C13 | C16 | 135.1° | 154.5° |
| C12 | N3 | C8 | H10 | 0.5° | 5.3° |
| C12 | N3 | C8 | H9 | 120.6° | 115.2° |
| C12 | N3 | C9 | H12 | 1.9° | 115.5° |
| C12 | N3 | C9 | H11 | 117.4° | 5.0° |
| O3 | C12 | C13 | C14 | 135.1° | 154.1° |
| O3 | C12 | C13 | C16 | 44.3° | 25.5° |
| C12 | C13 | C14 | C16 | 179.5° | 179.7° |
| C12 | C13 | C14 | C15 | 179.7° | 179.7° |
| C12 | C13 | C16 | O4 | 179.6° | 179.7° |
| C12 | C13 | C14 | H17 | 0.3° | 0.3° |
| C12 | C13 | C16 | H19 | 0.4° | 0.2° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | O4 | 0.3° | 0.0° |
| C14 | C13 | C16 | O4 | 0.1° | 0.0° |
| C13 | C14 | C15 | H18 | 179.7° | 180.0° |
| C14 | C13 | C16 | H19 | 179.9° | 180.0° |
| C14 | C15 | O4 | H18 | 180.0° | 180.0° |
| C14 | C15 | O4 | C16 | 0.3° | 0.0° |
| C15 | C14 | C13 | C16 | 0.3° | 0.0° |
| C15 | O4 | C16 | C13 | 0.1° | 0.0° |
| O4 | C15 | C14 | H17 | 179.7° | 180.0° |
| C15 | O4 | C16 | H19 | 179.9° | 179.9° |
| O4 | C16 | C13 | H19 | 180.0° | 180.0° |
| C16 | O4 | C15 | H18 | 179.7° | 180.0° |
| C5 | C17 | C18 | H20 | 180.0° | 179.9° |
| C5 | C17 | C18 | C2 | 0.8° | 0.5° |
| C17 | C5 | N1 | H6 | 80.6° | 154.4° |
| C17 | C5 | C4 | H5 | 179.6° | 179.9° |
| C5 | C17 | C18 | H21 | 179.2° | 180.0° |
| C17 | C18 | C2 | H21 | 180.0° | 179.5° |
| C2 | C18 | C17 | H20 | 179.2° | 179.5° |
| C18 | C2 | C3 | H4 | 179.7° | 180.0° |
| C10 | N2 | C7 | H8 | 70.3° | 64.3° |
| C10 | N2 | C7 | H7 | 170.2° | 175.3° |
| N2 | C10 | C9 | H12 | 169.6° | 70.1° |
| N2 | C10 | C9 | H11 | 71.0° | 169.5° |
| N2 | C10 | C11 | H15 | 55.2° | 48.4° |
| N2 | C10 | C11 | H16 | 64.8° | 168.4° |
| N2 | C10 | C11 | H14 | 175.2° | 71.6° |
| C16 | C13 | C14 | H17 | 179.8° | 180.0° |
| H5 | C4 | C3 | H4 | 0.3° | 0.2° |
| H8 | C7 | C8 | H10 | 55.5° | 49.5° |
| H8 | C7 | C8 | H9 | 175.6° | 170.0° |
| H7 | C7 | C8 | H10 | 64.0° | 70.9° |
| H7 | C7 | C8 | H9 | 56.0° | 49.6° |
| H13 | C10 | C9 | H12 | 72.9° | 170.0° |
| H13 | C10 | C9 | H11 | 46.4° | 49.6° |
| H13 | C10 | C11 | H15 | 61.9° | 168.7° |
| H13 | C10 | C11 | H16 | 178.1° | 71.3° |
| H13 | C10 | C11 | H14 | 58.1° | 48.7° |
| H18 | C15 | C14 | H17 | 0.3° | 0.0° |
| H20 | C17 | C18 | H21 | 0.8° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H15 | C11 | H16 | H14 | 120.0° | 120.0° |
