18A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C15 | sing | 1.36Å | 1.36Å | |
| C21 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C16 | sing | 1.51Å | 1.52Å | |
| C14 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | doub | 1.34Å | 1.35Å | |
| C12 | C9 | sing | 1.47Å | 1.50Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.37Å | |
| N5 | C3 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C15 | C14 | 118.7° | 119.9° |
| O18 | C15 | C16 | 120.0° | 119.9° |
| C15 | O18 | H15 | 109.5° | 114.0° |
| C21 | C14 | C15 | 120.4° | 119.9° |
| C21 | C14 | C5 | 121.3° | 120.0° |
| C14 | C21 | H19 | 109.5° | 109.4° |
| C14 | C21 | H20 | 109.4° | 109.5° |
| C14 | C21 | H21 | 109.5° | 109.4° |
| C14 | C15 | C16 | 121.3° | 120.2° |
| C15 | C14 | C5 | 118.3° | 120.1° |
| C15 | C16 | C19 | 122.0° | 120.0° |
| C15 | C16 | C17 | 119.1° | 120.1° |
| C19 | C16 | C17 | 118.9° | 119.9° |
| C16 | C19 | H16 | 109.5° | 109.5° |
| C16 | C19 | H17 | 109.5° | 109.5° |
| C16 | C19 | H18 | 109.5° | 109.4° |
| C14 | C5 | C4 | 121.5° | 119.9° |
| C14 | C5 | H3 | 119.2° | 120.0° |
| C16 | C17 | C4 | 120.7° | 119.9° |
| C16 | C17 | H14 | 119.6° | 120.0° |
| C5 | C4 | C17 | 119.2° | 119.8° |
| C5 | C4 | C13 | 119.1° | 120.1° |
| C4 | C5 | H3 | 119.3° | 120.1° |
| C17 | C4 | C13 | 121.7° | 120.1° |
| C4 | C17 | H14 | 119.7° | 120.1° |
| C4 | C13 | C12 | 122.0° | 120.0° |
| C4 | C13 | H13 | 119.0° | 120.0° |
| C13 | C12 | C9 | 124.8° | 120.0° |
| C13 | C12 | H12 | 117.6° | 120.0° |
| C12 | C13 | H13 | 119.0° | 120.0° |
| C12 | C9 | C10 | 116.1° | 120.1° |
| C12 | C9 | C8 | 125.8° | 120.2° |
| C9 | C12 | H12 | 117.6° | 120.0° |
| C10 | C9 | C8 | 118.1° | 119.8° |
| C9 | C10 | C11 | 122.9° | 119.9° |
| C9 | C10 | H10 | 118.6° | 120.0° |
| C9 | C8 | C7 | 119.2° | 120.0° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C10 | C11 | C6 | 120.3° | 120.1° |
| C11 | C10 | H10 | 118.6° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C8 | C7 | C6 | 121.6° | 120.0° |
| C8 | C7 | H4 | 119.2° | 120.0° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C11 | C6 | C7 | 118.0° | 120.2° |
| C11 | C6 | N5 | 114.3° | 119.9° |
| C6 | C11 | H11 | 119.9° | 120.0° |
| C7 | C6 | N5 | 127.6° | 119.9° |
| C6 | C7 | H4 | 119.2° | 120.0° |
| C6 | N5 | C3 | 124.7° | 120.0° |
| C6 | N5 | H9 | 117.6° | 120.1° |
| N5 | C3 | C2 | 117.3° | 120.0° |
| N5 | C3 | O4 | 122.6° | 120.0° |
| C3 | N5 | H9 | 117.7° | 120.0° |
| C1 | C2 | C3 | 105.2° | 109.5° |
| C1 | C2 | H1 | 110.5° | 109.5° |
| C1 | C2 | H2 | 110.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| C2 | C3 | O4 | 120.1° | 120.0° |
| C3 | C2 | H1 | 110.5° | 109.5° |
| C3 | C2 | H2 | 110.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C15 | C14 | C21 | 0.1° | 0.0° |
| O18 | C15 | C14 | C16 | 179.4° | 180.0° |
| O18 | C15 | C16 | C19 | 2.2° | 0.1° |
| O18 | C15 | C14 | C5 | 179.5° | 180.0° |
| O18 | C15 | C16 | C17 | 179.8° | 179.7° |
| C21 | C14 | C15 | C5 | 179.4° | 180.0° |
| C21 | C14 | C15 | C16 | 179.3° | 180.0° |
| C21 | C14 | C5 | C4 | 179.9° | 180.0° |
| C21 | C14 | C5 | H3 | 0.1° | 0.0° |
| C14 | C21 | H19 | H20 | 120.0° | 120.0° |
| C14 | C21 | H19 | H21 | 120.0° | 120.0° |
| C14 | C21 | H20 | H21 | 120.0° | 120.0° |
| C14 | C15 | C16 | C19 | 178.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C14 | C5 | C4 | 0.5° | 0.0° |
| C15 | C14 | C5 | H3 | 179.5° | 180.0° |
| C14 | C15 | O18 | H15 | 180.0° | 90.0° |
| C15 | C14 | C21 | H19 | 90.3° | 90.0° |
| C15 | C14 | C21 | H20 | 149.7° | 30.0° |
| C15 | C14 | C21 | H21 | 29.7° | 150.0° |
| C15 | C16 | C19 | C17 | 178.1° | 179.7° |
| C16 | C15 | C14 | C5 | 0.1° | 0.0° |
| C15 | C16 | C17 | C4 | 0.1° | 0.6° |
| C15 | C16 | C17 | H14 | 179.9° | 180.0° |
| C16 | C15 | O18 | H15 | 0.6° | 90.0° |
| C15 | C16 | C19 | H16 | 91.0° | 89.9° |
| C15 | C16 | C19 | H17 | 149.0° | 149.9° |
| C15 | C16 | C19 | H18 | 29.0° | 30.0° |
| C19 | C16 | C17 | C4 | 178.2° | 179.8° |
| C19 | C16 | C17 | H14 | 1.8° | 0.3° |
| C16 | C19 | H16 | H17 | 120.0° | 120.1° |
| C16 | C19 | H16 | H18 | 120.0° | 119.9° |
| C16 | C19 | H17 | H18 | 120.0° | 120.0° |
| C14 | C5 | C4 | H3 | 180.0° | 179.9° |
| C14 | C5 | C4 | C17 | 0.7° | 0.3° |
| C14 | C5 | C4 | C13 | 177.0° | 180.0° |
| C5 | C14 | C21 | H19 | 90.3° | 90.0° |
| C5 | C14 | C21 | H20 | 29.7° | 150.0° |
| C5 | C14 | C21 | H21 | 149.7° | 30.0° |
| C16 | C17 | C4 | C5 | 0.5° | 0.5° |
| C16 | C17 | C4 | H14 | 180.0° | 179.4° |
| C16 | C17 | C4 | C13 | 176.6° | 179.7° |
| C17 | C16 | C19 | H16 | 90.9° | 90.4° |
| C17 | C16 | C19 | H17 | 29.1° | 29.7° |
| C17 | C16 | C19 | H18 | 149.1° | 149.7° |
| C5 | C4 | C17 | C13 | 176.1° | 179.8° |
| C5 | C4 | C13 | C12 | 161.2° | 180.0° |
| C5 | C4 | C13 | H13 | 18.8° | 0.1° |
| C5 | C4 | C17 | H14 | 179.5° | 180.0° |
| C17 | C4 | C13 | C12 | 14.9° | 0.2° |
| C17 | C4 | C5 | H3 | 179.3° | 179.7° |
| C17 | C4 | C13 | H13 | 165.1° | 179.7° |
| C4 | C13 | C12 | H13 | 180.0° | 180.0° |
| C4 | C13 | C12 | C9 | 178.9° | 179.9° |
| C13 | C4 | C5 | H3 | 3.0° | 0.1° |
| C4 | C13 | C12 | H12 | 1.1° | 0.0° |
| C13 | C4 | C17 | H14 | 3.4° | 0.2° |
| C13 | C12 | C9 | H12 | 180.0° | 179.9° |
| C13 | C12 | C9 | C10 | 172.3° | 180.0° |
| C13 | C12 | C9 | C8 | 7.2° | 0.3° |
| C12 | C9 | C10 | C8 | 179.5° | 179.7° |
| C12 | C9 | C10 | C11 | 179.2° | 180.0° |
| C12 | C9 | C8 | C7 | 179.2° | 179.7° |
| C12 | C9 | C8 | H8 | 0.9° | 0.3° |
| C12 | C9 | C10 | H10 | 0.8° | 0.3° |
| C9 | C12 | C13 | H13 | 1.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.6° |
| C10 | C9 | C8 | H8 | 179.7° | 179.9° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C12 | H12 | 7.7° | 0.1° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C8 | C9 | C12 | H12 | 172.9° | 179.8° |
| C10 | C11 | C6 | H11 | 180.0° | 179.5° |
| C10 | C11 | C6 | C7 | 0.4° | 0.6° |
| C10 | C11 | C6 | N5 | 177.7° | 179.8° |
| C8 | C7 | C6 | C11 | 0.4° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 177.3° | 180.0° |
| C11 | C6 | C7 | N5 | 176.9° | 179.7° |
| C11 | C6 | N5 | C3 | 167.8° | 35.4° |
| C11 | C6 | C7 | H4 | 179.6° | 179.7° |
| C11 | C6 | N5 | H9 | 12.2° | 144.6° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C7 | C6 | N5 | C3 | 9.3° | 144.9° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | N5 | H9 | 170.7° | 35.0° |
| C7 | C6 | C11 | H11 | 179.6° | 180.0° |
| C6 | N5 | C3 | H9 | 180.0° | 180.0° |
| C6 | N5 | C3 | C2 | 0.6° | 175.4° |
| C6 | N5 | C3 | O4 | 178.2° | 4.6° |
| N5 | C6 | C7 | H4 | 2.7° | 0.0° |
| N5 | C6 | C11 | H11 | 2.3° | 0.3° |
| N5 | C3 | C2 | C1 | 103.2° | 180.0° |
| N5 | C3 | C2 | O4 | 177.7° | 180.0° |
| N5 | C3 | C2 | H1 | 137.5° | 59.9° |
| N5 | C3 | C2 | H2 | 16.2° | 60.0° |
| C1 | C2 | C3 | H1 | 119.3° | 120.1° |
| C1 | C2 | C3 | H2 | 119.3° | 120.0° |
| C1 | C2 | C3 | O4 | 74.6° | 0.1° |
| C1 | C2 | H1 | H2 | 122.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.1° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | H1 | H2 | 122.0° | 120.0° |
| C3 | C2 | C1 | H5 | 180.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 180.0° |
| C2 | C3 | N5 | H9 | 179.5° | 4.6° |
| O4 | C3 | C2 | H1 | 44.8° | 120.0° |
| O4 | C3 | C2 | H2 | 166.1° | 120.1° |
| O4 | C3 | N5 | H9 | 1.8° | 175.5° |
| H1 | C2 | C1 | H5 | 60.7° | 179.9° |
| H1 | C2 | C1 | H6 | 59.3° | 60.0° |
| H1 | C2 | C1 | H7 | 179.3° | 59.9° |
| H2 | C2 | C1 | H5 | 60.7° | 60.0° |
| H2 | C2 | C1 | H6 | 179.4° | 179.9° |
| H2 | C2 | C1 | H7 | 59.3° | 60.0° |
| H4 | C7 | C8 | H8 | 0.1° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.3° |
| H12 | C12 | C13 | H13 | 178.9° | 179.9° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.1° |
