18G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C14 | sing | 1.38Å | 1.34Å | |
| C14 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N | sing | 1.38Å | 1.34Å | |
| C13 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | trip | 1.17Å | 1.19Å | |
| C10 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C14 | N1 | 117.4° | 119.0° |
| N2 | C14 | N3 | 117.2° | 119.0° |
| C14 | N2 | H1 | 109.5° | 120.0° |
| C14 | N2 | H2 | 109.5° | 120.0° |
| N1 | C14 | N3 | 125.4° | 122.0° |
| C14 | N1 | C13 | 117.1° | 120.8° |
| C14 | N3 | C15 | 117.4° | 121.1° |
| N1 | C13 | N | 116.8° | 120.6° |
| N1 | C13 | C12 | 121.9° | 118.9° |
| N3 | C15 | C12 | 122.3° | 119.1° |
| N3 | C15 | C16 | 116.4° | 120.5° |
| N | C13 | C12 | 121.3° | 120.5° |
| C13 | N | H3 | 109.5° | 120.0° |
| C13 | N | H4 | 109.5° | 120.0° |
| C13 | C12 | C15 | 115.8° | 118.2° |
| C13 | C12 | C11 | 118.8° | 120.9° |
| C12 | C15 | C16 | 121.3° | 120.4° |
| C15 | C12 | C11 | 125.4° | 120.9° |
| C15 | C16 | H5 | 109.5° | 109.5° |
| C15 | C16 | H6 | 109.5° | 109.5° |
| C15 | C16 | H7 | 109.5° | 109.5° |
| C12 | C11 | C10 | 176.1° | 179.9° |
| C11 | C10 | C8 | 179.2° | 179.9° |
| C10 | C8 | C9 | 110.0° | 109.4° |
| C10 | C8 | C7 | 114.1° | 109.5° |
| C10 | C8 | H8 | 108.3° | 109.5° |
| C9 | C8 | C7 | 109.1° | 109.5° |
| C9 | C8 | H8 | 107.2° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C7 | C6 | 119.9° | 119.9° |
| C8 | C7 | C1 | 122.1° | 119.9° |
| C7 | C8 | H8 | 107.8° | 109.5° |
| C1 | O | C | 118.0° | 117.0° |
| O | C1 | C7 | 115.1° | 119.9° |
| O | C1 | C2 | 123.8° | 120.0° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| C6 | C7 | C1 | 118.0° | 120.2° |
| C7 | C6 | C4 | 121.2° | 120.1° |
| C7 | C6 | H15 | 119.4° | 119.9° |
| C7 | C1 | C2 | 121.1° | 120.1° |
| C6 | C4 | O1 | 123.4° | 120.0° |
| C6 | C4 | C3 | 120.7° | 119.9° |
| C4 | C6 | H15 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.7° | 119.9° |
| C1 | C2 | H19 | 119.6° | 120.0° |
| O1 | C4 | C3 | 115.9° | 120.1° |
| C4 | O1 | C5 | 117.7° | 117.0° |
| C4 | C3 | C2 | 118.2° | 119.8° |
| C4 | C3 | C17 | 122.3° | 120.1° |
| O1 | C5 | H16 | 109.5° | 109.5° |
| O1 | C5 | H17 | 109.5° | 109.5° |
| O1 | C5 | H18 | 109.5° | 109.5° |
| C2 | C3 | C17 | 119.4° | 120.2° |
| C3 | C2 | H19 | 119.6° | 120.0° |
| C3 | C17 | C22 | 121.0° | 120.1° |
| C3 | C17 | C18 | 120.8° | 120.2° |
| C22 | C17 | C18 | 118.2° | 119.7° |
| C17 | C22 | C21 | 120.8° | 119.8° |
| C17 | C22 | H20 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.8° | 119.9° |
| C17 | C18 | H24 | 119.6° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.2° |
| C21 | C22 | H20 | 119.6° | 120.1° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H23 | 119.9° | 120.0° |
| C19 | C18 | H24 | 119.6° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.2° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C21 | C20 | H22 | 120.1° | 119.9° |
| C19 | C20 | H22 | 120.1° | 119.9° |
| C20 | C19 | H23 | 119.9° | 119.9° |
| H1 | N2 | H2 | 109.5° | 120.0° |
| H3 | N | H4 | 109.5° | 120.0° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H5 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.4° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.4° | 109.5° |
| H16 | C5 | H18 | 109.5° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | N1 | N3 | 179.4° | 179.8° |
| N2 | C14 | N1 | C13 | 179.0° | 180.0° |
| N2 | C14 | N3 | C15 | 179.2° | 179.9° |
| C14 | N2 | H1 | H2 | 120.0° | 179.7° |
| N1 | C14 | N3 | C15 | 0.1° | 0.3° |
| C14 | N1 | C13 | N | 178.2° | 180.0° |
| C14 | N1 | C13 | C12 | 0.4° | 0.0° |
| N1 | C14 | N2 | H1 | 0.0° | 0.0° |
| N1 | C14 | N2 | H2 | 120.0° | 179.7° |
| N3 | C14 | N1 | C13 | 0.4° | 0.3° |
| C14 | N3 | C15 | C12 | 0.1° | 0.1° |
| C14 | N3 | C15 | C16 | 179.4° | 180.0° |
| N3 | C14 | N2 | H1 | 179.4° | 179.7° |
| N3 | C14 | N2 | H2 | 60.6° | 0.6° |
| N1 | C13 | N | C12 | 178.6° | 180.0° |
| N1 | C13 | C12 | C15 | 0.2° | 0.2° |
| N1 | C13 | C12 | C11 | 178.9° | 180.0° |
| N1 | C13 | N | H3 | 0.0° | 0.1° |
| N1 | C13 | N | H4 | 120.0° | 180.0° |
| N3 | C15 | C12 | C13 | 0.0° | 0.2° |
| N3 | C15 | C12 | C16 | 179.4° | 180.0° |
| N3 | C15 | C12 | C11 | 179.1° | 179.9° |
| N3 | C15 | C16 | H5 | 0.0° | 90.1° |
| N3 | C15 | C16 | H6 | 120.0° | 150.0° |
| N3 | C15 | C16 | H7 | 120.0° | 30.0° |
| N | C13 | C12 | C15 | 178.3° | 179.7° |
| N | C13 | C12 | C11 | 2.5° | 0.0° |
| C13 | N | H3 | H4 | 120.0° | 179.9° |
| C13 | C12 | C15 | C11 | 179.1° | 179.7° |
| C13 | C12 | C15 | C16 | 179.4° | 179.8° |
| C13 | C12 | C11 | C10 | 0.7° | 109.5° |
| C12 | C13 | N | H3 | 178.7° | 179.9° |
| C12 | C13 | N | H4 | 58.6° | 0.0° |
| C15 | C12 | C11 | C10 | 178.4° | 70.8° |
| C12 | C15 | C16 | H5 | 179.4° | 90.0° |
| C12 | C15 | C16 | H6 | 59.4° | 30.0° |
| C12 | C15 | C16 | H7 | 60.5° | 150.0° |
| C16 | C15 | C12 | C11 | 0.3° | 0.0° |
| C15 | C16 | H5 | H6 | 120.0° | 120.0° |
| C15 | C16 | H5 | H7 | 120.0° | 120.1° |
| C15 | C16 | H6 | H7 | 120.0° | 120.0° |
| C12 | C11 | C10 | C8 | 175.7° | 151.2° |
| C11 | C10 | C8 | C9 | 134.6° | 159.3° |
| C11 | C10 | C8 | C7 | 11.5° | 80.7° |
| C11 | C10 | C8 | H8 | 108.5° | 39.4° |
| C10 | C8 | C9 | C7 | 125.9° | 120.0° |
| C10 | C8 | C9 | H8 | 117.6° | 119.9° |
| C10 | C8 | C7 | H8 | 120.3° | 120.0° |
| C10 | C8 | C7 | C6 | 39.3° | 60.0° |
| C10 | C8 | C7 | C1 | 143.5° | 119.7° |
| C10 | C8 | C9 | H9 | 180.0° | 60.0° |
| C10 | C8 | C9 | H10 | 60.0° | 180.0° |
| C10 | C8 | C9 | H11 | 60.0° | 60.1° |
| C9 | C8 | C7 | H8 | 116.2° | 120.0° |
| C9 | C8 | C7 | C6 | 84.3° | 60.0° |
| C9 | C8 | C7 | C1 | 92.9° | 120.3° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 119.9° |
| C8 | C7 | C1 | O | 3.8° | 0.0° |
| C8 | C7 | C6 | C1 | 177.3° | 179.8° |
| C8 | C7 | C6 | C4 | 176.2° | 180.0° |
| C8 | C7 | C1 | C2 | 176.0° | 180.0° |
| C7 | C8 | C9 | H9 | 54.1° | 180.0° |
| C7 | C8 | C9 | H10 | 66.0° | 60.0° |
| C7 | C8 | C9 | H11 | 174.1° | 59.9° |
| C8 | C7 | C6 | H15 | 3.8° | 0.1° |
| O | C1 | C7 | C6 | 178.9° | 179.7° |
| O | C1 | C7 | C2 | 179.8° | 180.0° |
| O | C1 | C2 | C3 | 179.8° | 180.0° |
| C1 | O | C | H12 | 180.0° | 60.0° |
| C1 | O | C | H13 | 60.0° | 60.0° |
| C1 | O | C | H14 | 60.0° | 180.0° |
| O | C1 | C2 | H19 | 0.2° | 0.0° |
| C | O | C1 | C7 | 168.1° | 180.0° |
| C | O | C1 | C2 | 11.7° | 0.0° |
| O | C | H12 | H13 | 120.0° | 120.1° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| C7 | C6 | C4 | H15 | 180.0° | 179.9° |
| C6 | C7 | C1 | C2 | 1.2° | 0.3° |
| C7 | C6 | C4 | O1 | 179.5° | 180.0° |
| C7 | C6 | C4 | C3 | 0.2° | 0.1° |
| C6 | C7 | C8 | H8 | 159.6° | 180.0° |
| C1 | C7 | C6 | C4 | 1.1° | 0.2° |
| C7 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C7 | C8 | H8 | 23.2° | 0.3° |
| C1 | C7 | C6 | H15 | 178.9° | 179.7° |
| C7 | C1 | C2 | H19 | 180.0° | 180.0° |
| C6 | C4 | O1 | C3 | 179.7° | 179.9° |
| C6 | C4 | O1 | C5 | 0.0° | 0.0° |
| C6 | C4 | C3 | C2 | 1.4° | 0.3° |
| C6 | C4 | C3 | C17 | 176.1° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.3° |
| C1 | C2 | C3 | H19 | 180.0° | 180.0° |
| C1 | C2 | C3 | C17 | 176.2° | 180.0° |
| O1 | C4 | C3 | C2 | 178.3° | 179.8° |
| O1 | C4 | C3 | C17 | 4.2° | 0.1° |
| O1 | C4 | C6 | H15 | 0.5° | 0.1° |
| C4 | O1 | C5 | H16 | 180.0° | 180.0° |
| C4 | O1 | C5 | H17 | 60.0° | 60.0° |
| C4 | O1 | C5 | H18 | 60.0° | 60.0° |
| C3 | C4 | O1 | C5 | 179.7° | 180.0° |
| C4 | C3 | C2 | C17 | 177.6° | 179.7° |
| C4 | C3 | C17 | C22 | 131.3° | 130.1° |
| C4 | C3 | C17 | C18 | 46.9° | 50.3° |
| C3 | C4 | C6 | H15 | 179.8° | 180.0° |
| C4 | C3 | C2 | H19 | 178.7° | 179.7° |
| O1 | C5 | H16 | H17 | 120.0° | 120.0° |
| O1 | C5 | H16 | H18 | 120.0° | 120.1° |
| O1 | C5 | H17 | H18 | 120.0° | 120.0° |
| C2 | C3 | C17 | C22 | 51.3° | 50.2° |
| C2 | C3 | C17 | C18 | 130.6° | 129.4° |
| C3 | C17 | C22 | C18 | 178.2° | 179.6° |
| C3 | C17 | C22 | C21 | 177.6° | 179.9° |
| C3 | C17 | C18 | C19 | 177.5° | 179.8° |
| C17 | C3 | C2 | H19 | 3.8° | 0.0° |
| C3 | C17 | C22 | H20 | 2.4° | 0.2° |
| C3 | C17 | C18 | H24 | 2.5° | 0.1° |
| C17 | C22 | C21 | H20 | 180.0° | 179.9° |
| C22 | C17 | C18 | C19 | 0.6° | 0.6° |
| C17 | C22 | C21 | C20 | 0.2° | 0.1° |
| C17 | C22 | C21 | H21 | 179.8° | 179.9° |
| C22 | C17 | C18 | H24 | 179.3° | 179.7° |
| C18 | C17 | C22 | C21 | 0.6° | 0.3° |
| C17 | C18 | C19 | H24 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.6° |
| C18 | C17 | C22 | H20 | 179.4° | 179.8° |
| C17 | C18 | C19 | H23 | 179.7° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H22 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H23 | 180.0° | 179.7° |
| C18 | C19 | C20 | H22 | 179.9° | 179.7° |
| C21 | C20 | C19 | H22 | 180.0° | 179.9° |
| C20 | C21 | C22 | H20 | 179.8° | 179.9° |
| C21 | C20 | C19 | H23 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C19 | C18 | H24 | 179.7° | 179.7° |
| H5 | C16 | H6 | H7 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 62.4° | 60.0° |
| H8 | C8 | C9 | H10 | 177.5° | 60.1° |
| H8 | C8 | C9 | H11 | 57.6° | 180.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.1° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
| H16 | C5 | H17 | H18 | 120.0° | 120.0° |
| H20 | C22 | C21 | H21 | 0.2° | 0.0° |
| H21 | C21 | C20 | H22 | 0.1° | 0.0° |
| H22 | C20 | C19 | H23 | 0.1° | 0.1° |
| H23 | C19 | C18 | H24 | 0.3° | 0.0° |
