7VK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | O3 | sing | 1.36Å | 1.39Å | |
| C11 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C12 | sing | 1.36Å | 1.39Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.39Å | 1.42Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C | O1 | doub | 1.22Å | 1.25Å | |
| C | O | sing | 1.35Å | 1.26Å | |
| O5 | C23 | doub | 1.22Å | 1.25Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| O6 | C23 | sing | 1.35Å | 1.26Å | |
| C23 | C22 | sing | 1.47Å | 1.51Å | |
| N1 | C16 | sing | 1.35Å | 1.36Å | |
| N1 | C17 | sing | 1.39Å | 1.42Å | |
| C16 | O4 | doub | 1.22Å | 1.23Å | |
| C22 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| O | H18 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C8 | 120.9° | 120.0° |
| O2 | C7 | N | 123.3° | 120.0° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C10 | C9 | H5 | 119.6° | 120.0° |
| C9 | C10 | H6 | 120.2° | 119.9° |
| C9 | C8 | C7 | 122.1° | 120.1° |
| C9 | C8 | C27 | 118.8° | 119.8° |
| C8 | C9 | H5 | 119.6° | 120.0° |
| C10 | C11 | O3 | 119.9° | 119.9° |
| C10 | C11 | C26 | 120.2° | 120.2° |
| C11 | C10 | H6 | 120.2° | 120.0° |
| C8 | C7 | N | 115.8° | 120.0° |
| C7 | C8 | C27 | 119.1° | 120.1° |
| C7 | N | C6 | 126.9° | 120.0° |
| C7 | N | H4 | 116.5° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.4° |
| C5 | C4 | H2 | 119.8° | 119.7° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | N | 121.3° | 120.1° |
| C5 | C6 | C1 | 119.6° | 119.7° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.3° |
| C4 | C3 | H1 | 119.8° | 119.8° |
| C3 | C4 | H2 | 119.8° | 119.8° |
| C8 | C27 | C26 | 120.8° | 119.9° |
| C8 | C27 | H17 | 119.6° | 120.1° |
| O3 | C11 | C26 | 119.8° | 119.9° |
| C11 | O3 | C12 | 120.3° | 118.0° |
| C11 | C26 | C27 | 119.8° | 120.0° |
| C11 | C26 | H16 | 120.1° | 120.0° |
| O3 | C12 | C25 | 118.8° | 119.9° |
| O3 | C12 | C13 | 121.0° | 119.9° |
| C27 | C26 | H16 | 120.1° | 120.0° |
| C26 | C27 | H17 | 119.6° | 120.0° |
| N | C6 | C1 | 119.0° | 120.2° |
| C6 | N | H4 | 116.6° | 120.0° |
| C3 | C2 | C1 | 120.4° | 119.9° |
| C2 | C3 | H1 | 119.9° | 119.9° |
| C3 | C2 | H | 119.8° | 120.1° |
| C6 | C1 | C2 | 119.2° | 119.6° |
| C6 | C1 | C | 123.0° | 120.2° |
| C25 | C12 | C13 | 120.2° | 120.1° |
| C12 | C25 | C24 | 119.7° | 120.1° |
| C12 | C25 | H15 | 120.2° | 119.9° |
| C12 | C13 | C14 | 119.7° | 120.1° |
| C12 | C13 | H7 | 120.1° | 120.0° |
| C25 | C24 | C15 | 120.8° | 119.9° |
| C25 | C24 | H14 | 119.6° | 120.1° |
| C24 | C25 | H15 | 120.1° | 120.0° |
| C2 | C1 | C | 117.8° | 120.2° |
| C1 | C2 | H | 119.8° | 120.0° |
| C1 | C | O1 | 118.2° | 120.0° |
| C1 | C | O | 117.5° | 120.0° |
| C13 | C14 | C15 | 120.8° | 119.9° |
| C14 | C13 | H7 | 120.1° | 119.9° |
| C13 | C14 | H8 | 119.6° | 120.1° |
| C24 | C15 | C14 | 118.8° | 119.9° |
| C24 | C15 | C16 | 122.0° | 120.1° |
| C15 | C24 | H14 | 119.6° | 120.0° |
| O1 | C | O | 124.3° | 120.0° |
| C | O | H18 | 109.5° | 117.0° |
| O5 | C23 | O6 | 124.3° | 120.0° |
| O5 | C23 | C22 | 118.1° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.1° |
| C15 | C14 | H8 | 119.6° | 120.1° |
| C15 | C16 | N1 | 115.9° | 120.0° |
| C15 | C16 | O4 | 120.7° | 120.0° |
| O6 | C23 | C22 | 117.6° | 120.0° |
| C23 | O6 | H19 | 109.5° | 117.1° |
| C23 | C22 | C17 | 123.1° | 120.2° |
| C23 | C22 | C21 | 117.7° | 120.2° |
| C16 | N1 | C17 | 127.6° | 120.0° |
| N1 | C16 | O4 | 123.5° | 120.0° |
| C16 | N1 | H9 | 116.2° | 120.0° |
| N1 | C17 | C22 | 119.0° | 120.2° |
| N1 | C17 | C18 | 121.3° | 120.2° |
| C17 | N1 | H9 | 116.2° | 120.0° |
| C17 | C22 | C21 | 119.1° | 119.6° |
| C22 | C17 | C18 | 119.6° | 119.6° |
| C22 | C21 | C20 | 120.4° | 119.9° |
| C22 | C21 | H13 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | H10 | 119.9° | 120.0° |
| C21 | C20 | C19 | 120.4° | 120.4° |
| C21 | C20 | H12 | 119.8° | 119.8° |
| C20 | C21 | H13 | 119.8° | 120.1° |
| C18 | C19 | C20 | 120.3° | 120.3° |
| C19 | C18 | H10 | 119.9° | 119.9° |
| C18 | C19 | H11 | 119.8° | 119.8° |
| C20 | C19 | H11 | 119.8° | 119.8° |
| C19 | C20 | H12 | 119.8° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C8 | C9 | 45.9° | 180.0° |
| O2 | C7 | C8 | N | 178.2° | 179.7° |
| O2 | C7 | C8 | C27 | 131.7° | 0.3° |
| O2 | C7 | N | C6 | 9.2° | 4.0° |
| O2 | C7 | N | H4 | 170.8° | 176.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 176.5° | 180.0° |
| C10 | C9 | C8 | C27 | 1.2° | 0.2° |
| C9 | C10 | C11 | O3 | 175.1° | 180.0° |
| C9 | C10 | C11 | C26 | 1.2° | 0.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C27 | 177.6° | 179.7° |
| C9 | C8 | C7 | N | 135.9° | 0.3° |
| C9 | C8 | C27 | C26 | 1.3° | 0.5° |
| C8 | C9 | C10 | H6 | 179.9° | 180.0° |
| C9 | C8 | C27 | H17 | 178.7° | 179.7° |
| C10 | C11 | O3 | C26 | 176.3° | 180.0° |
| C10 | C11 | O3 | C12 | 115.0° | 75.5° |
| C10 | C11 | C26 | C27 | 1.1° | 0.3° |
| C11 | C10 | C9 | H5 | 179.9° | 179.9° |
| C10 | C11 | C26 | H16 | 178.9° | 180.0° |
| C7 | C8 | C27 | C26 | 176.4° | 179.7° |
| C8 | C7 | N | C6 | 169.0° | 175.7° |
| C7 | C8 | C9 | H5 | 3.5° | 0.1° |
| C8 | C7 | N | H4 | 11.1° | 4.3° |
| C7 | C8 | C27 | H17 | 3.6° | 0.0° |
| C7 | N | C6 | C5 | 29.3° | 35.3° |
| N | C7 | C8 | C27 | 46.5° | 180.0° |
| C7 | N | C6 | H4 | 180.0° | 180.0° |
| C7 | N | C6 | C1 | 147.3° | 144.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | N | 175.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C6 | C1 | 1.4° | 0.0° |
| C5 | C4 | C3 | H1 | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | N | C1 | 176.6° | 180.0° |
| C5 | C6 | C1 | C2 | 2.0° | 0.0° |
| C5 | C6 | C1 | C | 175.5° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | N | H4 | 150.7° | 144.7° |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | H | 180.0° | 179.8° |
| C8 | C27 | C26 | C11 | 0.2° | 0.5° |
| C8 | C27 | C26 | H17 | 180.0° | 179.8° |
| C27 | C8 | C9 | H5 | 178.9° | 179.8° |
| C8 | C27 | C26 | H16 | 179.8° | 179.7° |
| O3 | C11 | C26 | C27 | 175.2° | 179.7° |
| C11 | O3 | C12 | C25 | 174.9° | 4.7° |
| C11 | O3 | C12 | C13 | 6.0° | 175.5° |
| O3 | C11 | C10 | H6 | 4.9° | 0.1° |
| O3 | C11 | C26 | H16 | 4.8° | 0.0° |
| C26 | C11 | O3 | C12 | 68.7° | 104.4° |
| C11 | C26 | C27 | H16 | 180.0° | 179.7° |
| C26 | C11 | C10 | H6 | 178.7° | 180.0° |
| C11 | C26 | C27 | H17 | 179.8° | 179.7° |
| O3 | C12 | C25 | C13 | 179.1° | 179.8° |
| O3 | C12 | C25 | C24 | 178.6° | 179.7° |
| O3 | C12 | C13 | C14 | 178.7° | 180.0° |
| O3 | C12 | C13 | H7 | 1.3° | 0.0° |
| O3 | C12 | C25 | H15 | 1.4° | 0.1° |
| N | C6 | C1 | C2 | 174.7° | 180.0° |
| N | C6 | C1 | C | 7.9° | 0.0° |
| N | C6 | C5 | H3 | 4.8° | 0.0° |
| C3 | C2 | C1 | C6 | 1.3° | 0.0° |
| C3 | C2 | C1 | H | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 176.3° | 180.0° |
| C2 | C3 | C4 | H2 | 179.3° | 180.0° |
| C6 | C1 | C2 | C | 177.6° | 180.0° |
| C6 | C1 | C | O1 | 0.8° | 5.5° |
| C6 | C1 | C | O | 179.7° | 174.5° |
| C1 | C6 | C5 | H3 | 178.6° | 180.0° |
| C6 | C1 | C2 | H | 178.7° | 179.7° |
| C1 | C6 | N | H4 | 32.7° | 35.3° |
| C12 | C25 | C24 | H15 | 180.0° | 179.8° |
| C25 | C12 | C13 | C14 | 0.4° | 0.3° |
| C12 | C25 | C24 | C15 | 0.3° | 0.5° |
| C25 | C12 | C13 | H7 | 179.6° | 179.8° |
| C12 | C25 | C24 | H14 | 179.7° | 179.7° |
| C13 | C12 | C25 | C24 | 0.5° | 0.5° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C13 | C12 | C25 | H15 | 179.5° | 179.7° |
| C25 | C24 | C15 | H14 | 180.0° | 179.8° |
| C25 | C24 | C15 | C14 | 0.0° | 0.3° |
| C25 | C24 | C15 | C16 | 179.2° | 179.7° |
| C2 | C1 | C | O1 | 176.7° | 174.5° |
| C2 | C1 | C | O | 2.8° | 5.5° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C | O1 | O | 179.5° | 180.0° |
| C | C1 | C2 | H | 3.7° | 0.3° |
| C1 | C | O | H18 | 179.5° | 180.0° |
| C13 | C14 | C15 | C24 | 0.1° | 0.1° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C24 | C15 | C14 | C16 | 179.2° | 180.0° |
| C24 | C15 | C16 | N1 | 24.7° | 0.0° |
| C24 | C15 | C16 | O4 | 155.4° | 180.0° |
| C24 | C15 | C14 | H8 | 179.9° | 180.0° |
| C15 | C24 | C25 | H15 | 179.7° | 179.7° |
| O1 | C | O | H18 | 0.0° | 0.0° |
| O5 | C23 | O6 | C22 | 179.9° | 180.0° |
| O5 | C23 | C22 | C17 | 0.9° | 4.9° |
| O5 | C23 | C22 | C21 | 180.0° | 175.0° |
| O5 | C23 | O6 | H19 | 0.0° | 0.0° |
| C14 | C15 | C16 | N1 | 154.5° | 180.0° |
| C14 | C15 | C16 | O4 | 25.3° | 0.1° |
| C15 | C14 | C13 | H7 | 179.9° | 180.0° |
| C14 | C15 | C24 | H14 | 180.0° | 179.9° |
| C15 | C16 | N1 | O4 | 179.8° | 180.0° |
| C15 | C16 | N1 | C17 | 176.0° | 176.6° |
| C16 | C15 | C14 | H8 | 0.7° | 0.0° |
| C16 | C15 | C24 | H14 | 0.8° | 0.0° |
| C15 | C16 | N1 | H9 | 4.0° | 3.3° |
| O6 | C23 | C22 | C17 | 179.0° | 175.1° |
| O6 | C23 | C22 | C21 | 0.1° | 5.0° |
| C23 | C22 | C17 | N1 | 2.1° | 0.3° |
| C23 | C22 | C17 | C21 | 179.1° | 179.9° |
| C23 | C22 | C17 | C18 | 178.3° | 180.0° |
| C23 | C22 | C21 | C20 | 178.5° | 180.0° |
| C23 | C22 | C21 | H13 | 1.5° | 0.0° |
| C22 | C23 | O6 | H19 | 179.9° | 180.0° |
| C16 | N1 | C17 | H9 | 180.0° | 180.0° |
| C16 | N1 | C17 | C22 | 180.0° | 152.5° |
| C16 | N1 | C17 | C18 | 0.5° | 27.2° |
| C17 | N1 | C16 | O4 | 4.1° | 3.3° |
| N1 | C17 | C22 | C18 | 179.6° | 179.7° |
| N1 | C17 | C22 | C21 | 178.8° | 179.8° |
| N1 | C17 | C18 | C19 | 179.2° | 179.8° |
| N1 | C17 | C18 | H10 | 0.8° | 0.3° |
| O4 | C16 | N1 | H9 | 175.9° | 176.7° |
| C17 | C22 | C21 | C20 | 0.6° | 0.1° |
| C22 | C17 | C18 | C19 | 0.4° | 0.0° |
| C22 | C17 | C18 | H10 | 179.7° | 180.0° |
| C17 | C22 | C21 | H13 | 179.4° | 179.9° |
| C22 | C17 | N1 | H9 | 0.1° | 27.4° |
| C21 | C22 | C17 | C18 | 0.7° | 0.1° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H12 | 179.9° | 179.9° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H11 | 179.8° | 180.0° |
| C18 | C17 | N1 | H9 | 179.5° | 152.8° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H12 | 180.0° | 180.0° |
| C21 | C20 | C19 | H11 | 179.7° | 180.0° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | H12 | 179.7° | 180.0° |
| C20 | C19 | C18 | H10 | 179.8° | 180.0° |
| C19 | C20 | C21 | H13 | 179.9° | 179.9° |
| H1 | C3 | C4 | H2 | 0.7° | 0.3° |
| H1 | C3 | C2 | H | 0.0° | 0.0° |
| H2 | C4 | C5 | H3 | 0.0° | 0.0° |
| H5 | C9 | C10 | H6 | 0.1° | 0.0° |
| H7 | C13 | C14 | H8 | 0.1° | 0.0° |
| H10 | C18 | C19 | H11 | 0.2° | 0.0° |
| H11 | C19 | C20 | H12 | 0.3° | 0.0° |
| H12 | C20 | C21 | H13 | 0.1° | 0.0° |
| H14 | C24 | C25 | H15 | 0.3° | 0.1° |
| H16 | C26 | C27 | H17 | 0.2° | 0.1° |
