9KD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| O3 | C9 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| C7 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C8 | N1 | sing | 1.47Å | 1.44Å | |
| C9 | N1 | sing | 1.34Å | 1.41Å | |
| C9 | N2 | sing | 1.35Å | 1.39Å | |
| N1 | C12 | sing | 1.37Å | 1.39Å | |
| N2 | C10 | sing | 1.35Å | 1.39Å | |
| O1 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.35Å | |
| C10 | O4 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.42Å | 1.46Å | |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | N3 | sing | 1.39Å | 1.43Å | |
| C17 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| N3 | C25 | sing | 1.35Å | 1.34Å | |
| C26 | C25 | sing | 1.47Å | 1.45Å | |
| C26 | C27 | doub | 1.33Å | 1.34Å | |
| C25 | O5 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.43Å | 1.45Å | |
| C23 | N4 | trip | 1.14Å | 1.16Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 120.2° | 120.2° |
| C6 | C5 | C4 | 119.8° | 120.1° |
| C6 | C5 | H15 | 120.1° | 119.9° |
| C5 | C6 | H16 | 119.9° | 119.9° |
| C6 | C1 | C2 | 120.3° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | H16 | 119.9° | 119.9° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C4 | C5 | H15 | 120.1° | 119.9° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C1 | C2 | O2 | 123.5° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| O3 | C9 | N1 | 123.4° | 119.6° |
| O3 | C9 | N2 | 119.8° | 119.5° |
| C4 | C3 | C2 | 120.4° | 119.9° |
| C4 | C3 | O1 | 119.4° | 120.0° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C3 | C2 | O2 | 117.4° | 120.1° |
| C2 | C3 | O1 | 120.1° | 120.1° |
| C2 | O2 | C7 | 116.9° | 117.0° |
| O2 | C7 | C8 | 108.3° | 109.5° |
| O2 | C7 | H3 | 109.7° | 109.5° |
| O2 | C7 | H4 | 109.8° | 109.5° |
| C7 | C8 | N1 | 113.4° | 109.5° |
| C8 | C7 | H3 | 109.7° | 109.5° |
| C8 | C7 | H4 | 109.8° | 109.5° |
| C7 | C8 | H17 | 108.5° | 109.5° |
| C7 | C8 | H18 | 108.5° | 109.5° |
| C3 | O1 | C13 | 121.5° | 118.0° |
| C8 | N1 | C9 | 117.9° | 119.7° |
| C8 | N1 | C12 | 122.5° | 119.7° |
| N1 | C8 | H17 | 108.5° | 109.4° |
| N1 | C8 | H18 | 108.5° | 109.5° |
| N1 | C9 | N2 | 116.8° | 120.9° |
| C9 | N1 | C12 | 119.6° | 120.6° |
| C9 | N2 | C10 | 125.6° | 120.3° |
| C9 | N2 | H19 | 117.2° | 119.9° |
| N1 | C12 | C11 | 123.0° | 119.7° |
| N1 | C12 | H20 | 118.5° | 120.2° |
| N2 | C10 | O4 | 119.9° | 120.3° |
| N2 | C10 | C11 | 115.0° | 119.4° |
| C10 | N2 | H19 | 117.2° | 119.9° |
| O1 | C13 | C18 | 122.3° | 119.7° |
| O1 | C13 | C14 | 118.0° | 119.6° |
| C18 | C13 | C14 | 119.7° | 120.8° |
| C13 | C18 | C17 | 120.7° | 120.7° |
| C13 | C18 | H21 | 119.7° | 119.6° |
| C13 | C14 | C24 | 119.0° | 120.1° |
| C13 | C14 | C15 | 120.4° | 119.8° |
| C12 | C11 | C10 | 120.0° | 119.1° |
| C12 | C11 | H5 | 120.0° | 120.5° |
| C11 | C12 | H20 | 118.5° | 120.1° |
| O4 | C10 | C11 | 125.1° | 120.3° |
| C10 | C11 | H5 | 120.0° | 120.4° |
| C18 | C17 | N3 | 121.4° | 120.1° |
| C18 | C17 | C16 | 119.5° | 119.7° |
| C17 | C18 | H21 | 119.6° | 119.7° |
| C24 | C14 | C15 | 120.5° | 120.1° |
| C14 | C24 | H9 | 109.5° | 109.5° |
| C14 | C24 | H10 | 109.5° | 109.5° |
| C14 | C24 | H11 | 109.5° | 109.5° |
| C14 | C15 | C16 | 119.8° | 119.6° |
| C14 | C15 | C19 | 120.2° | 120.9° |
| N3 | C17 | C16 | 119.0° | 120.1° |
| C17 | N3 | C25 | 125.8° | 120.0° |
| C17 | N3 | H22 | 117.1° | 120.0° |
| C17 | C16 | C15 | 119.8° | 119.4° |
| C17 | C16 | C22 | 121.3° | 120.9° |
| N3 | C25 | C26 | 112.7° | 120.1° |
| N3 | C25 | O5 | 123.7° | 120.0° |
| C25 | N3 | H22 | 117.1° | 119.9° |
| C25 | C26 | C27 | 118.5° | 120.0° |
| C26 | C25 | O5 | 123.6° | 120.0° |
| C25 | C26 | H12 | 120.8° | 120.0° |
| C27 | C26 | H12 | 120.7° | 120.0° |
| C26 | C27 | H13 | 120.0° | 120.0° |
| C26 | C27 | H14 | 120.0° | 120.0° |
| C16 | C15 | C19 | 119.9° | 119.5° |
| C15 | C16 | C22 | 118.8° | 119.7° |
| C15 | C19 | C20 | 120.6° | 119.4° |
| C15 | C19 | H6 | 119.7° | 120.2° |
| C16 | C22 | C21 | 120.6° | 120.1° |
| C16 | C22 | H8 | 119.7° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.5° |
| C19 | C20 | C23 | 120.2° | 119.7° |
| C20 | C19 | H6 | 119.7° | 120.3° |
| C22 | C21 | C20 | 120.4° | 120.8° |
| C22 | C21 | H7 | 119.8° | 119.6° |
| C21 | C22 | H8 | 119.7° | 119.9° |
| C21 | C20 | C23 | 120.2° | 119.8° |
| C20 | C21 | H7 | 119.8° | 119.6° |
| C20 | C23 | N4 | 179.9° | 179.9° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H13 | C27 | H14 | 120.0° | 120.0° |
| H17 | C8 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H16 | 180.0° | 179.4° |
| C6 | C5 | C4 | H15 | 180.0° | 179.1° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | C3 | 0.4° | 0.9° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H2 | 179.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | O2 | 180.0° | 179.8° |
| C1 | C6 | C5 | H15 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 179.4° |
| C5 | C4 | C3 | C2 | 0.8° | 0.5° |
| C5 | C4 | C3 | O1 | 179.5° | 179.4° |
| C4 | C5 | C6 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | O2 | 179.7° | 179.9° |
| C1 | C2 | O2 | C7 | 15.9° | 0.0° |
| C1 | C2 | C3 | O1 | 179.4° | 180.0° |
| C2 | C1 | C6 | H16 | 179.9° | 179.4° |
| O3 | C9 | N1 | C8 | 0.4° | 0.2° |
| O3 | C9 | N1 | N2 | 179.8° | 179.7° |
| O3 | C9 | N1 | C12 | 180.0° | 179.7° |
| O3 | C9 | N2 | C10 | 179.9° | 179.7° |
| O3 | C9 | N2 | H19 | 0.1° | 0.3° |
| C4 | C3 | C2 | O1 | 178.7° | 180.0° |
| C4 | C3 | C2 | O2 | 179.6° | 180.0° |
| C4 | C3 | O1 | C13 | 86.2° | 4.7° |
| C3 | C4 | C5 | H15 | 179.6° | 180.0° |
| C3 | C2 | O2 | C7 | 164.4° | 179.9° |
| C2 | C3 | O1 | C13 | 95.0° | 175.3° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| C2 | O2 | C7 | C8 | 173.8° | 180.0° |
| O2 | C2 | C3 | O1 | 0.9° | 0.0° |
| O2 | C2 | C1 | H1 | 0.1° | 0.1° |
| C2 | O2 | C7 | H3 | 66.4° | 60.0° |
| C2 | O2 | C7 | H4 | 53.9° | 59.9° |
| O2 | C7 | C8 | H3 | 119.8° | 120.0° |
| O2 | C7 | C8 | H4 | 119.8° | 120.0° |
| O2 | C7 | C8 | N1 | 47.9° | 65.0° |
| O2 | C7 | H3 | H4 | 120.5° | 120.0° |
| O2 | C7 | C8 | H17 | 72.7° | 175.0° |
| O2 | C7 | C8 | H18 | 168.5° | 55.0° |
| C7 | C8 | N1 | H17 | 120.6° | 120.0° |
| C7 | C8 | N1 | H18 | 120.6° | 120.0° |
| C7 | C8 | N1 | C9 | 80.8° | 90.0° |
| C7 | C8 | N1 | C12 | 99.7° | 90.0° |
| C8 | C7 | H3 | H4 | 120.5° | 120.0° |
| C7 | C8 | H17 | H18 | 118.2° | 120.1° |
| C3 | O1 | C13 | C18 | 22.6° | 98.6° |
| C3 | O1 | C13 | C14 | 157.8° | 81.1° |
| O1 | C3 | C4 | H2 | 0.5° | 0.0° |
| C8 | N1 | C9 | C12 | 179.6° | 179.9° |
| C8 | N1 | C9 | N2 | 179.8° | 180.0° |
| C8 | N1 | C12 | C11 | 179.8° | 180.0° |
| N1 | C8 | C7 | H3 | 167.7° | 55.0° |
| N1 | C8 | C7 | H4 | 71.9° | 175.0° |
| N1 | C8 | H17 | H18 | 118.2° | 120.0° |
| C8 | N1 | C12 | H20 | 0.2° | 0.0° |
| N1 | C9 | N2 | C10 | 0.1° | 0.0° |
| C9 | N1 | C12 | C11 | 0.2° | 0.0° |
| C9 | N1 | C8 | H17 | 158.7° | 30.0° |
| C9 | N1 | C8 | H18 | 39.8° | 150.0° |
| N1 | C9 | N2 | H19 | 179.9° | 180.0° |
| C9 | N1 | C12 | H20 | 179.8° | 180.0° |
| N2 | C9 | N1 | C12 | 0.2° | 0.0° |
| C9 | N2 | C10 | H19 | 180.0° | 180.0° |
| C9 | N2 | C10 | O4 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 0.0° | 0.0° |
| N1 | C12 | C11 | H20 | 180.0° | 180.0° |
| N1 | C12 | C11 | C10 | 0.1° | 0.0° |
| N1 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | N1 | C8 | H17 | 20.9° | 150.0° |
| C12 | N1 | C8 | H18 | 139.8° | 30.0° |
| N2 | C10 | C11 | C12 | 0.0° | 0.0° |
| N2 | C10 | O4 | C11 | 179.9° | 180.0° |
| N2 | C10 | C11 | H5 | 180.0° | 180.0° |
| O1 | C13 | C18 | C14 | 179.5° | 179.7° |
| O1 | C13 | C18 | C17 | 179.9° | 179.8° |
| O1 | C13 | C14 | C24 | 0.5° | 0.3° |
| O1 | C13 | C14 | C15 | 179.9° | 179.8° |
| O1 | C13 | C18 | H21 | 0.1° | 0.3° |
| C13 | C18 | C17 | H21 | 180.0° | 179.9° |
| C18 | C13 | C14 | C24 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C18 | C17 | N3 | 179.6° | 180.0° |
| C13 | C18 | C17 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.1° |
| C13 | C14 | C24 | C15 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | C19 | 179.8° | 180.0° |
| C13 | C14 | C24 | H9 | 89.8° | 90.0° |
| C13 | C14 | C24 | H10 | 150.1° | 150.0° |
| C13 | C14 | C24 | H11 | 30.1° | 30.0° |
| C14 | C13 | C18 | H21 | 179.5° | 179.9° |
| C12 | C11 | C10 | O4 | 179.9° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| O4 | C10 | C11 | H5 | 0.1° | 0.0° |
| O4 | C10 | N2 | H19 | 0.0° | 0.0° |
| C11 | C10 | N2 | H19 | 180.0° | 180.0° |
| C10 | C11 | C12 | H20 | 179.9° | 180.0° |
| C18 | C17 | N3 | C16 | 178.9° | 179.9° |
| C18 | C17 | N3 | C25 | 103.7° | 33.8° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | C22 | 179.8° | 179.9° |
| C18 | C17 | N3 | H22 | 76.3° | 146.1° |
| C24 | C14 | C15 | C16 | 179.9° | 180.0° |
| C24 | C14 | C15 | C19 | 0.1° | 0.1° |
| C14 | C24 | H9 | H10 | 120.0° | 120.0° |
| C14 | C24 | H9 | H11 | 120.0° | 120.0° |
| C14 | C24 | H10 | H11 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | C19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C22 | 180.0° | 179.9° |
| C14 | C15 | C19 | C20 | 180.0° | 179.9° |
| C14 | C15 | C19 | H6 | 0.0° | 0.0° |
| C15 | C14 | C24 | H9 | 89.8° | 90.0° |
| C15 | C14 | C24 | H10 | 30.2° | 30.0° |
| C15 | C14 | C24 | H11 | 150.2° | 150.0° |
| C17 | N3 | C25 | H22 | 180.0° | 180.0° |
| C17 | N3 | C25 | C26 | 179.8° | 174.1° |
| C17 | N3 | C25 | O5 | 0.5° | 5.9° |
| N3 | C17 | C16 | C15 | 179.5° | 180.0° |
| N3 | C17 | C16 | C22 | 0.9° | 0.1° |
| N3 | C17 | C18 | H21 | 0.4° | 0.1° |
| C16 | C17 | N3 | C25 | 75.3° | 146.1° |
| C17 | C16 | C15 | C22 | 179.6° | 179.9° |
| C17 | C16 | C15 | C19 | 179.6° | 180.0° |
| C17 | C16 | C22 | C21 | 179.7° | 179.9° |
| C17 | C16 | C22 | H8 | 0.3° | 0.1° |
| C16 | C17 | C18 | H21 | 179.4° | 179.9° |
| C16 | C17 | N3 | H22 | 104.7° | 33.9° |
| N3 | C25 | C26 | O5 | 179.7° | 179.9° |
| N3 | C25 | C26 | C27 | 179.9° | 180.0° |
| N3 | C25 | C26 | H12 | 0.1° | 0.0° |
| C25 | C26 | C27 | H12 | 180.0° | 180.0° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C25 | C26 | C27 | H14 | 0.0° | 0.0° |
| C26 | C25 | N3 | H22 | 0.1° | 5.8° |
| C27 | C26 | C25 | O5 | 0.2° | 0.0° |
| C26 | C27 | H13 | H14 | 180.0° | 179.9° |
| O5 | C25 | C26 | H12 | 179.8° | 180.0° |
| O5 | C25 | N3 | H22 | 179.5° | 174.1° |
| C16 | C15 | C19 | C20 | 0.0° | 0.0° |
| C15 | C16 | C22 | C21 | 0.1° | 0.0° |
| C16 | C15 | C19 | H6 | 180.0° | 180.0° |
| C15 | C16 | C22 | H8 | 180.0° | 180.0° |
| C19 | C15 | C16 | C22 | 0.0° | 0.1° |
| C15 | C19 | C20 | H6 | 180.0° | 179.9° |
| C15 | C19 | C20 | C21 | 0.1° | 0.1° |
| C15 | C19 | C20 | C23 | 180.0° | 180.0° |
| C16 | C22 | C21 | H8 | 180.0° | 179.9° |
| C16 | C22 | C21 | C20 | 0.1° | 0.0° |
| C16 | C22 | C21 | H7 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C19 | C20 | C21 | C23 | 179.9° | 179.9° |
| C19 | C20 | C23 | N4 | 119.8° | 161.3° |
| C19 | C20 | C21 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | C23 | 179.9° | 180.0° |
| C21 | C20 | C23 | N4 | 60.3° | 18.8° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C20 | C21 | C22 | H8 | 180.0° | 179.9° |
| C23 | C20 | C19 | H6 | 0.0° | 0.0° |
| C23 | C20 | C21 | H7 | 0.1° | 0.1° |
| H1 | C1 | C6 | H16 | 0.1° | 0.3° |
| H2 | C4 | C5 | H15 | 0.5° | 0.6° |
| H3 | C7 | C8 | H17 | 47.1° | 64.9° |
| H3 | C7 | C8 | H18 | 71.7° | 175.0° |
| H4 | C7 | C8 | H17 | 167.5° | 55.0° |
| H4 | C7 | C8 | H18 | 48.6° | 65.0° |
| H5 | C11 | C12 | H20 | 0.1° | 0.0° |
| H7 | C21 | C22 | H8 | 0.1° | 0.0° |
| H9 | C24 | H10 | H11 | 120.0° | 120.0° |
| H12 | C26 | C27 | H13 | 0.0° | 0.0° |
| H12 | C26 | C27 | H14 | 180.0° | 180.0° |
| H15 | C5 | C6 | H16 | 0.0° | 0.9° |
