Q2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.22Å | 1.24Å | |
| C12 | N1 | sing | 1.34Å | 1.37Å | |
| C12 | C11 | sing | 1.46Å | 1.42Å | |
| N1 | C13 | sing | 1.38Å | 1.39Å | |
| C11 | C10 | doub | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.48Å | 1.47Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | N | sing | 1.35Å | 1.33Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C6 | sing | 1.36Å | 1.38Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | N1 | 120.2° | 119.5° |
| O3 | C12 | C11 | 123.7° | 119.5° |
| N1 | C12 | C11 | 115.9° | 121.0° |
| C12 | N1 | C13 | 124.4° | 121.3° |
| C12 | N1 | H1 | 117.8° | 119.4° |
| C12 | C11 | C10 | 122.8° | 119.5° |
| C12 | C11 | H10 | 118.6° | 120.3° |
| N1 | C13 | C14 | 120.7° | 120.4° |
| N1 | C13 | C18 | 119.5° | 120.2° |
| C13 | N1 | H1 | 117.8° | 119.4° |
| C11 | C10 | C18 | 120.2° | 118.5° |
| C11 | C10 | C9 | 118.8° | 120.7° |
| C10 | C11 | H10 | 118.6° | 120.3° |
| C14 | C13 | C18 | 119.9° | 119.4° |
| C13 | C14 | C15 | 119.8° | 119.8° |
| C13 | C14 | H12 | 120.1° | 120.1° |
| C13 | C18 | C10 | 117.1° | 119.5° |
| C13 | C18 | C17 | 119.3° | 119.8° |
| C14 | C15 | C16 | 120.6° | 120.6° |
| C14 | C15 | H8 | 119.7° | 119.7° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C18 | C10 | C9 | 121.0° | 120.7° |
| C10 | C18 | C17 | 123.6° | 120.7° |
| C10 | C9 | O2 | 121.2° | 120.0° |
| C10 | C9 | N | 116.0° | 120.0° |
| C18 | C17 | C16 | 119.9° | 119.8° |
| C18 | C17 | H9 | 120.1° | 120.1° |
| O2 | C9 | N | 122.8° | 120.0° |
| C9 | N | C8 | 122.1° | 120.0° |
| C9 | N | H13 | 118.9° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.5° |
| C16 | C15 | H8 | 119.7° | 119.7° |
| C15 | C16 | H11 | 119.8° | 119.8° |
| N | C8 | C7 | 111.2° | 109.5° |
| N | C8 | H6 | 109.0° | 109.5° |
| N | C8 | H7 | 109.0° | 109.5° |
| C8 | N | H13 | 119.0° | 120.0° |
| C16 | C17 | H9 | 120.0° | 120.1° |
| C17 | C16 | H11 | 119.7° | 119.7° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C5 | C4 | H2 | 119.7° | 119.9° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | O1 | 124.7° | 120.0° |
| C5 | C6 | C1 | 119.8° | 119.9° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.1° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | H17 | 119.7° | 119.9° |
| C8 | C7 | O1 | 107.4° | 109.5° |
| C8 | C7 | H4 | 110.0° | 109.5° |
| C8 | C7 | H5 | 110.0° | 109.5° |
| C7 | C8 | H6 | 109.1° | 109.4° |
| C7 | C8 | H7 | 109.1° | 109.4° |
| C7 | O1 | C6 | 119.2° | 117.1° |
| O1 | C7 | H4 | 110.0° | 109.5° |
| O1 | C7 | H5 | 110.0° | 109.4° |
| O1 | C6 | C1 | 115.4° | 120.1° |
| C6 | C1 | C2 | 119.9° | 119.9° |
| C6 | C1 | O | 115.2° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C2 | C3 | H17 | 119.8° | 120.0° |
| C3 | C2 | H18 | 120.2° | 119.9° |
| C2 | C1 | O | 124.9° | 120.1° |
| C1 | C2 | H18 | 120.2° | 120.0° |
| C1 | O | C | 118.0° | 117.0° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.4° | 109.5° |
| O | C | H16 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | N1 | C11 | 175.8° | 179.9° |
| O3 | C12 | N1 | C13 | 173.4° | 179.9° |
| O3 | C12 | C11 | C10 | 173.0° | 179.9° |
| O3 | C12 | N1 | H1 | 6.5° | 0.4° |
| O3 | C12 | C11 | H10 | 7.0° | 0.2° |
| C12 | N1 | C13 | H1 | 180.0° | 179.7° |
| N1 | C12 | C11 | C10 | 2.7° | 0.1° |
| C12 | N1 | C13 | C14 | 178.2° | 179.8° |
| C12 | N1 | C13 | C18 | 0.7° | 0.3° |
| N1 | C12 | C11 | H10 | 177.3° | 180.0° |
| C11 | C12 | N1 | C13 | 2.4° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C18 | 0.1° | 0.3° |
| C12 | C11 | C10 | C9 | 177.0° | 179.8° |
| C11 | C12 | N1 | H1 | 177.6° | 179.8° |
| N1 | C13 | C14 | C18 | 178.9° | 179.9° |
| N1 | C13 | C14 | C15 | 179.9° | 180.0° |
| N1 | C13 | C18 | C10 | 3.5° | 0.5° |
| N1 | C13 | C18 | C17 | 177.9° | 180.0° |
| N1 | C13 | C14 | H12 | 0.1° | 0.0° |
| C11 | C10 | C18 | C13 | 3.2° | 0.5° |
| C11 | C10 | C18 | C9 | 177.0° | 179.5° |
| C11 | C10 | C18 | C17 | 178.3° | 180.0° |
| C11 | C10 | C9 | O2 | 106.1° | 173.8° |
| C11 | C10 | C9 | N | 75.4° | 6.2° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C18 | C10 | 175.5° | 179.5° |
| C14 | C13 | C18 | C17 | 3.2° | 0.1° |
| C13 | C14 | C15 | C16 | 1.5° | 0.1° |
| C14 | C13 | N1 | H1 | 1.8° | 0.1° |
| C13 | C14 | C15 | H8 | 178.5° | 180.0° |
| C18 | C13 | C14 | C15 | 1.0° | 0.1° |
| C13 | C18 | C10 | C17 | 178.5° | 179.5° |
| C13 | C18 | C10 | C9 | 173.8° | 179.9° |
| C13 | C18 | C17 | C16 | 2.9° | 0.1° |
| C18 | C13 | N1 | H1 | 179.3° | 180.0° |
| C13 | C18 | C17 | H9 | 177.1° | 180.0° |
| C18 | C13 | C14 | H12 | 179.0° | 180.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.8° | 0.1° |
| C14 | C15 | C16 | H11 | 178.2° | 180.0° |
| C18 | C10 | C9 | O2 | 70.9° | 5.7° |
| C18 | C10 | C9 | N | 107.6° | 174.3° |
| C10 | C18 | C17 | C16 | 175.6° | 179.6° |
| C10 | C18 | C17 | H9 | 4.4° | 0.6° |
| C18 | C10 | C11 | H10 | 179.9° | 179.8° |
| C9 | C10 | C18 | C17 | 4.8° | 0.5° |
| C10 | C9 | O2 | N | 178.4° | 180.0° |
| C10 | C9 | N | C8 | 177.6° | 174.9° |
| C9 | C10 | C11 | H10 | 3.1° | 0.3° |
| C10 | C9 | N | H13 | 2.4° | 5.1° |
| C18 | C17 | C16 | C15 | 0.5° | 0.1° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | H11 | 179.6° | 180.0° |
| O2 | C9 | N | C8 | 0.9° | 5.1° |
| O2 | C9 | N | H13 | 179.1° | 174.9° |
| C9 | N | C8 | H13 | 180.0° | 180.0° |
| C9 | N | C8 | C7 | 155.8° | 180.0° |
| C9 | N | C8 | H6 | 83.9° | 60.0° |
| C9 | N | C8 | H7 | 35.5° | 60.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | H9 | 179.6° | 180.0° |
| C16 | C15 | C14 | H12 | 178.5° | 179.9° |
| N | C8 | C7 | H6 | 120.3° | 120.0° |
| N | C8 | C7 | H7 | 120.2° | 120.0° |
| N | C8 | C7 | O1 | 52.4° | 65.0° |
| N | C8 | C7 | H4 | 172.1° | 175.0° |
| N | C8 | C7 | H5 | 67.2° | 55.0° |
| N | C8 | H6 | H7 | 119.2° | 120.1° |
| C17 | C16 | C15 | H8 | 178.2° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | O1 | 176.1° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H17 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C5 | C6 | O1 | C7 | 9.7° | 0.0° |
| C5 | C6 | O1 | C1 | 177.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | O | 177.9° | 180.0° |
| C6 | C5 | C4 | H2 | 178.4° | 179.7° |
| C4 | C3 | C2 | H17 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C3 | C4 | C5 | H3 | 178.4° | 180.0° |
| C4 | C3 | C2 | H18 | 178.5° | 179.9° |
| C8 | C7 | O1 | H4 | 119.7° | 120.0° |
| C8 | C7 | O1 | H5 | 119.7° | 120.0° |
| C8 | C7 | O1 | C6 | 175.3° | 180.0° |
| C8 | C7 | H4 | H5 | 120.9° | 120.0° |
| C7 | C8 | H6 | H7 | 119.2° | 119.9° |
| C7 | C8 | N | H13 | 24.2° | 0.0° |
| C7 | O1 | C6 | C1 | 172.5° | 180.0° |
| O1 | C7 | H4 | H5 | 121.0° | 120.0° |
| O1 | C7 | C8 | H6 | 67.9° | 175.0° |
| O1 | C7 | C8 | H7 | 172.7° | 55.0° |
| O1 | C6 | C1 | C2 | 177.8° | 180.0° |
| O1 | C6 | C1 | O | 0.0° | 0.0° |
| O1 | C6 | C5 | H3 | 4.0° | 0.0° |
| C6 | O1 | C7 | H4 | 65.1° | 60.0° |
| C6 | O1 | C7 | H5 | 55.6° | 60.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.0° |
| C6 | C1 | C2 | O | 177.6° | 180.0° |
| C6 | C1 | O | C | 178.3° | 180.0° |
| C1 | C6 | C5 | H3 | 178.4° | 180.0° |
| C6 | C1 | C2 | H18 | 178.6° | 179.9° |
| C3 | C2 | C1 | H18 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 176.1° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.7° |
| C2 | C1 | O | C | 0.7° | 0.0° |
| C1 | C2 | C3 | H17 | 178.5° | 179.7° |
| C1 | O | C | H14 | 180.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| C1 | O | C | H16 | 60.0° | 180.0° |
| O | C1 | C2 | H18 | 3.9° | 0.1° |
| O | C | H14 | H15 | 120.0° | 120.1° |
| O | C | H14 | H16 | 120.0° | 119.9° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 1.6° | 0.2° |
| H2 | C4 | C3 | H17 | 0.0° | 0.0° |
| H4 | C7 | C8 | H6 | 51.8° | 55.0° |
| H4 | C7 | C8 | H7 | 67.7° | 65.0° |
| H5 | C7 | C8 | H6 | 172.5° | 65.0° |
| H5 | C7 | C8 | H7 | 53.0° | 175.0° |
| H6 | C8 | N | H13 | 96.1° | 120.0° |
| H7 | C8 | N | H13 | 144.4° | 120.0° |
| H8 | C15 | C16 | H11 | 1.8° | 0.0° |
| H8 | C15 | C14 | H12 | 1.5° | 0.0° |
| H9 | C17 | C16 | H11 | 0.4° | 0.1° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H17 | C3 | C2 | H18 | 1.5° | 0.3° |
