9CQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.43Å | Aromatic |
| N2 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | N3 | sing | 1.38Å | 1.33Å | |
| C17 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C16 | doub | 1.34Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | N | 121.1° | 120.0° |
| O | C2 | C3 | 119.2° | 120.0° |
| N | C2 | C3 | 119.6° | 120.0° |
| C2 | N | C1 | 124.8° | 120.0° |
| C2 | N | C | 121.3° | 120.0° |
| C2 | C3 | C4 | 110.9° | 109.4° |
| C2 | C3 | H31C | 109.1° | 109.5° |
| C2 | C3 | H32C | 109.1° | 109.4° |
| C1 | N | C | 113.9° | 120.0° |
| N | C1 | H11C | 109.5° | 109.5° |
| N | C1 | H12C | 109.5° | 109.5° |
| N | C1 | H13C | 109.5° | 109.4° |
| N | C | HC1 | 109.5° | 109.4° |
| N | C | HC2 | 109.5° | 109.4° |
| N | C | HC3 | 109.5° | 109.4° |
| C3 | C4 | C9 | 120.9° | 119.8° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C4 | C3 | H31C | 109.1° | 109.5° |
| C4 | C3 | H32C | 109.1° | 109.4° |
| C9 | C4 | C5 | 118.2° | 120.3° |
| C4 | C9 | C8 | 120.9° | 120.1° |
| C4 | C9 | H9 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C8 | C9 | H9 | 119.6° | 119.9° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C8 | C7 | C6 | 118.0° | 119.7° |
| C8 | C7 | C10 | 122.2° | 120.2° |
| C7 | C8 | H8 | 119.6° | 120.0° |
| C6 | C7 | C10 | 118.9° | 120.1° |
| C7 | C6 | C5 | 121.0° | 119.9° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C7 | C10 | N2 | 114.9° | 120.8° |
| C7 | C10 | C11 | 122.6° | 120.9° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.1° |
| N2 | C10 | C11 | 122.4° | 118.3° |
| C10 | N2 | C17 | 117.7° | 121.4° |
| C10 | C11 | C16 | 115.2° | 118.3° |
| C10 | C11 | C12 | 125.8° | 122.0° |
| N2 | C17 | N3 | 116.2° | 118.5° |
| N2 | C17 | N1 | 125.7° | 122.8° |
| N3 | C17 | N1 | 117.9° | 118.7° |
| C17 | N3 | H31N | 109.5° | 120.1° |
| C17 | N3 | H32N | 109.5° | 120.0° |
| C17 | N1 | C16 | 116.6° | 120.5° |
| N1 | C16 | C11 | 122.0° | 118.8° |
| N1 | C16 | C15 | 119.1° | 122.0° |
| C11 | C16 | C15 | 118.9° | 119.2° |
| C16 | C11 | C12 | 118.6° | 119.7° |
| C16 | C15 | C14 | 120.5° | 119.6° |
| C16 | C15 | H15 | 119.8° | 120.2° |
| C11 | C12 | C13 | 120.8° | 119.5° |
| C11 | C12 | H12 | 119.6° | 120.3° |
| C15 | C14 | C13 | 120.6° | 121.0° |
| C14 | C15 | H15 | 119.7° | 120.2° |
| C15 | C14 | H14 | 119.7° | 119.5° |
| C14 | C13 | C12 | 120.5° | 120.9° |
| C13 | C14 | H14 | 119.7° | 119.5° |
| C14 | C13 | H13 | 119.8° | 119.5° |
| C13 | C12 | H12 | 119.6° | 120.2° |
| C12 | C13 | H13 | 119.8° | 119.6° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H31N | N3 | H32N | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | N | C3 | 176.3° | 179.7° |
| O | C2 | N | C1 | 178.2° | 0.0° |
| O | C2 | N | C | 2.2° | 180.0° |
| O | C2 | C3 | C4 | 107.8° | 0.0° |
| O | C2 | C3 | H31C | 12.4° | 120.0° |
| O | C2 | C3 | H32C | 132.0° | 119.9° |
| C2 | N | C1 | C | 179.6° | 180.0° |
| N | C2 | C3 | C4 | 68.6° | 179.7° |
| N | C2 | C3 | H31C | 171.2° | 60.3° |
| N | C2 | C3 | H32C | 51.6° | 59.8° |
| C2 | N | C1 | H11C | 180.0° | 89.9° |
| C2 | N | C1 | H12C | 60.0° | 150.0° |
| C2 | N | C1 | H13C | 60.0° | 30.0° |
| C2 | N | C | HC1 | 180.0° | 90.0° |
| C2 | N | C | HC2 | 60.0° | 150.0° |
| C2 | N | C | HC3 | 60.0° | 30.0° |
| C3 | C2 | N | C1 | 1.9° | 179.7° |
| C3 | C2 | N | C | 178.5° | 0.3° |
| C2 | C3 | C4 | H31C | 120.2° | 120.0° |
| C2 | C3 | C4 | H32C | 120.2° | 119.9° |
| C2 | C3 | C4 | C9 | 48.3° | 90.0° |
| C2 | C3 | C4 | C5 | 123.4° | 90.2° |
| C2 | C3 | H31C | H32C | 119.4° | 120.0° |
| N | C1 | H11C | H12C | 120.0° | 120.1° |
| N | C1 | H11C | H13C | 120.0° | 119.9° |
| N | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | N | C | HC1 | 0.4° | 90.0° |
| C1 | N | C | HC2 | 119.6° | 30.0° |
| C1 | N | C | HC3 | 120.4° | 150.0° |
| C | N | C1 | H11C | 0.4° | 90.1° |
| C | N | C1 | H12C | 120.4° | 30.0° |
| C | N | C1 | H13C | 119.6° | 150.0° |
| N | C | HC1 | HC2 | 120.0° | 119.9° |
| N | C | HC1 | HC3 | 120.0° | 119.9° |
| N | C | HC2 | HC3 | 120.0° | 120.0° |
| C3 | C4 | C9 | C5 | 171.8° | 179.7° |
| C3 | C4 | C9 | C8 | 171.7° | 180.0° |
| C3 | C4 | C5 | C6 | 172.9° | 179.7° |
| C4 | C3 | H31C | H32C | 119.3° | 120.0° |
| C3 | C4 | C9 | H9 | 8.3° | 0.1° |
| C3 | C4 | C5 | H5 | 7.1° | 0.1° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 3.7° | 0.0° |
| C9 | C4 | C5 | C6 | 1.0° | 0.5° |
| C9 | C4 | C3 | H31C | 72.0° | 30.0° |
| C9 | C4 | C3 | H32C | 168.5° | 150.0° |
| C9 | C4 | C5 | H5 | 179.0° | 179.7° |
| C4 | C9 | C8 | H8 | 176.3° | 180.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.3° |
| C4 | C5 | C6 | C7 | 1.5° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H31C | 116.4° | 149.7° |
| C5 | C4 | C3 | H32C | 3.2° | 29.7° |
| C5 | C4 | C9 | H9 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 178.5° | 179.8° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 6.0° | 0.0° |
| C9 | C8 | C7 | C10 | 174.9° | 180.0° |
| C8 | C7 | C6 | C10 | 169.3° | 179.9° |
| C8 | C7 | C6 | C5 | 4.9° | 0.2° |
| C8 | C7 | C10 | N2 | 117.8° | 135.4° |
| C8 | C7 | C10 | C11 | 58.0° | 44.2° |
| C7 | C8 | C9 | H9 | 176.3° | 179.9° |
| C8 | C7 | C6 | H6 | 175.1° | 179.9° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C7 | C10 | N2 | 51.0° | 44.7° |
| C6 | C7 | C10 | C11 | 133.3° | 135.7° |
| C7 | C6 | C5 | H5 | 178.5° | 179.7° |
| C6 | C7 | C8 | H8 | 174.0° | 180.0° |
| C10 | C7 | C6 | C5 | 174.2° | 179.7° |
| C7 | C10 | N2 | C11 | 175.7° | 179.6° |
| C7 | C10 | N2 | C17 | 178.9° | 180.0° |
| C7 | C10 | C11 | C16 | 179.9° | 179.8° |
| C7 | C10 | C11 | C12 | 6.8° | 0.1° |
| C10 | C7 | C8 | H8 | 5.1° | 0.1° |
| C10 | C7 | C6 | H6 | 5.8° | 0.0° |
| C10 | N2 | C17 | N3 | 178.7° | 179.9° |
| C10 | N2 | C17 | N1 | 5.1° | 0.0° |
| N2 | C10 | C11 | C16 | 4.7° | 0.6° |
| N2 | C10 | C11 | C12 | 177.8° | 179.7° |
| C11 | C10 | N2 | C17 | 5.4° | 0.3° |
| C10 | C11 | C16 | N1 | 3.6° | 0.6° |
| C10 | C11 | C16 | C12 | 173.7° | 179.7° |
| C10 | C11 | C16 | C15 | 177.7° | 179.8° |
| C10 | C11 | C12 | C13 | 176.7° | 179.2° |
| C10 | C11 | C12 | H12 | 3.3° | 0.1° |
| N2 | C17 | N3 | N1 | 176.5° | 180.0° |
| N2 | C17 | N1 | C16 | 4.1° | 0.0° |
| N2 | C17 | N3 | H31N | 0.0° | 0.0° |
| N2 | C17 | N3 | H32N | 120.0° | 180.0° |
| N3 | C17 | N1 | C16 | 179.9° | 180.0° |
| C17 | N3 | H31N | H32N | 120.0° | 180.0° |
| C17 | N1 | C16 | C11 | 3.3° | 0.3° |
| C17 | N1 | C16 | C15 | 178.0° | 179.9° |
| N1 | C17 | N3 | H31N | 176.4° | 180.0° |
| N1 | C17 | N3 | H32N | 56.5° | 0.1° |
| N1 | C16 | C11 | C15 | 178.8° | 179.7° |
| N1 | C16 | C11 | C12 | 177.2° | 179.8° |
| N1 | C16 | C15 | C14 | 180.0° | 180.0° |
| N1 | C16 | C15 | H15 | 0.0° | 0.1° |
| C11 | C16 | C15 | C14 | 1.2° | 0.3° |
| C16 | C11 | C12 | C13 | 3.8° | 0.5° |
| C11 | C16 | C15 | H15 | 178.8° | 179.7° |
| C16 | C11 | C12 | H12 | 176.2° | 179.8° |
| C15 | C16 | C11 | C12 | 4.0° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.9° | 0.0° |
| C16 | C15 | C14 | H14 | 178.1° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.3° |
| C11 | C12 | C13 | H13 | 179.3° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.2° | 0.5° |
| C15 | C14 | C13 | H13 | 177.8° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.5° |
| C13 | C14 | C15 | H15 | 178.1° | 180.0° |
| C14 | C13 | C12 | H12 | 179.3° | 179.9° |
| C12 | C13 | C14 | H14 | 177.8° | 179.5° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.1° |
| H9 | C9 | C8 | H8 | 3.7° | 0.1° |
| H5 | C5 | C6 | H6 | 1.5° | 0.0° |
| H15 | C15 | C14 | H14 | 1.9° | 0.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.4° |
| H14 | C14 | C13 | H13 | 2.2° | 0.0° |
