1QM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N3 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.45Å | |
| C5 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.48Å | 1.44Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | O1 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | O1 | sing | 1.43Å | 1.41Å | |
| C16 | C17 | sing | 1.52Å | 1.54Å | |
| N1 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C18 | sing | 1.52Å | 1.51Å | |
| C17 | N4 | sing | 1.46Å | 1.47Å | |
| N4 | C18 | sing | 1.47Å | 1.47Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 1.01Å | 1.00Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N3 | N2 | 121.3° | 125.8° |
| C13 | N3 | C12 | 126.2° | 125.7° |
| N3 | C13 | H8 | 109.5° | 109.5° |
| N3 | C13 | H10 | 109.5° | 109.5° |
| N3 | C13 | H9 | 109.5° | 109.5° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C7 | C8 | C9 | 118.7° | 120.1° |
| C8 | C7 | H3 | 119.9° | 120.1° |
| C7 | C8 | H4 | 120.6° | 119.9° |
| C7 | C6 | C5 | 119.5° | 120.1° |
| C7 | C6 | C11 | 120.5° | 119.8° |
| C6 | C7 | H3 | 119.9° | 120.0° |
| C8 | C9 | F1 | 119.5° | 119.9° |
| C8 | C9 | C10 | 121.6° | 120.2° |
| C9 | C8 | H4 | 120.7° | 120.0° |
| N3 | N2 | C5 | 105.3° | 108.4° |
| N2 | N3 | C12 | 112.5° | 108.4° |
| N2 | C5 | C6 | 119.4° | 126.1° |
| N2 | C5 | C4 | 110.4° | 107.8° |
| N3 | C12 | C4 | 106.2° | 107.9° |
| N3 | C12 | H7 | 126.9° | 126.1° |
| C6 | C5 | C4 | 130.1° | 126.1° |
| C5 | C6 | C11 | 119.9° | 120.1° |
| C5 | C4 | C12 | 105.6° | 107.5° |
| C5 | C4 | C1 | 126.8° | 126.2° |
| C6 | C11 | C10 | 120.2° | 119.9° |
| C6 | C11 | H6 | 119.9° | 120.0° |
| F1 | C9 | C10 | 118.8° | 119.9° |
| C9 | C10 | C11 | 118.8° | 120.1° |
| C9 | C10 | H5 | 120.6° | 120.0° |
| C12 | C4 | C1 | 127.5° | 126.3° |
| C4 | C12 | H7 | 126.9° | 126.0° |
| C4 | C1 | C2 | 119.1° | 121.1° |
| C4 | C1 | C15 | 123.5° | 121.1° |
| C11 | C10 | H5 | 120.6° | 119.9° |
| C10 | C11 | H6 | 119.9° | 120.1° |
| C1 | C2 | C3 | 119.1° | 119.1° |
| C2 | C1 | C15 | 117.4° | 117.8° |
| C1 | C2 | H1 | 120.4° | 120.5° |
| C2 | C3 | N1 | 123.9° | 121.1° |
| C3 | C2 | H1 | 120.5° | 120.4° |
| C2 | C3 | H2 | 118.0° | 119.5° |
| C1 | C15 | O1 | 119.5° | 120.4° |
| C1 | C15 | C14 | 119.9° | 119.3° |
| C3 | N1 | C14 | 117.1° | 121.7° |
| N1 | C3 | H2 | 118.1° | 119.4° |
| O1 | C15 | C14 | 120.5° | 120.3° |
| C15 | O1 | C16 | 112.4° | 115.3° |
| C15 | C14 | N1 | 122.4° | 121.0° |
| C15 | C14 | C18 | 121.2° | 119.1° |
| O1 | C16 | C17 | 110.8° | 110.7° |
| O1 | C16 | H11 | 109.2° | 109.3° |
| O1 | C16 | H12 | 109.1° | 109.3° |
| C16 | C17 | N4 | 115.2° | 113.5° |
| C17 | C16 | H11 | 109.1° | 109.2° |
| C17 | C16 | H12 | 109.2° | 109.2° |
| C16 | C17 | H14 | 108.0° | 108.7° |
| C16 | C17 | H15 | 108.0° | 108.7° |
| N1 | C14 | C18 | 116.4° | 120.0° |
| C14 | C18 | N4 | 113.3° | 109.0° |
| C14 | C18 | H17 | 108.5° | 109.6° |
| C14 | C18 | H16 | 108.5° | 109.6° |
| C17 | N4 | C18 | 114.3° | 112.6° |
| C17 | N4 | H13 | 108.2° | 110.9° |
| N4 | C17 | H14 | 108.0° | 108.8° |
| N4 | C17 | H15 | 108.0° | 108.6° |
| N4 | C18 | H17 | 108.5° | 109.6° |
| N4 | C18 | H16 | 108.5° | 109.5° |
| C18 | N4 | H13 | 108.3° | 111.0° |
| H8 | C13 | H10 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C13 | H9 | 109.5° | 109.5° |
| H17 | C18 | H16 | 109.5° | 109.6° |
| H11 | C16 | H12 | 109.5° | 109.2° |
| H14 | C17 | H15 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N3 | N2 | C12 | 179.0° | 179.7° |
| C13 | N3 | N2 | C5 | 179.0° | 179.7° |
| C13 | N3 | C12 | C4 | 179.6° | 179.7° |
| N3 | C13 | H8 | H10 | 120.0° | 120.0° |
| N3 | C13 | H8 | H9 | 120.0° | 120.0° |
| N3 | C13 | H10 | H9 | 120.0° | 120.0° |
| C13 | N3 | C12 | H7 | 0.4° | 0.3° |
| C8 | C7 | C6 | H3 | 180.0° | 179.7° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 176.1° | 180.0° |
| C8 | C7 | C6 | C11 | 0.6° | 0.0° |
| C7 | C8 | C9 | F1 | 178.4° | 180.0° |
| C7 | C8 | C9 | C10 | 1.7° | 0.1° |
| C6 | C7 | C8 | C9 | 1.1° | 0.1° |
| C7 | C6 | C5 | N2 | 43.4° | 41.5° |
| C7 | C6 | C5 | C11 | 176.7° | 180.0° |
| C7 | C6 | C5 | C4 | 139.8° | 138.5° |
| C7 | C6 | C11 | C10 | 1.8° | 0.0° |
| C6 | C7 | C8 | H4 | 178.9° | 180.0° |
| C7 | C6 | C11 | H6 | 178.2° | 179.9° |
| C8 | C9 | F1 | C10 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C7 | H3 | 178.9° | 179.7° |
| C8 | C9 | C10 | H5 | 179.5° | 180.0° |
| N3 | N2 | C5 | C6 | 176.7° | 180.0° |
| N3 | N2 | C5 | C4 | 0.7° | 0.0° |
| N2 | N3 | C12 | C4 | 0.6° | 0.0° |
| N2 | N3 | C13 | H8 | 0.0° | 90.3° |
| N2 | N3 | C13 | H10 | 120.0° | 29.7° |
| N2 | N3 | C13 | H9 | 120.0° | 149.7° |
| N2 | N3 | C12 | H7 | 179.3° | 180.0° |
| C5 | N2 | N3 | C12 | 0.0° | 0.0° |
| N2 | C5 | C6 | C4 | 176.9° | 180.0° |
| N2 | C5 | C6 | C11 | 133.3° | 138.5° |
| N2 | C5 | C4 | C12 | 1.1° | 0.0° |
| N2 | C5 | C4 | C1 | 176.6° | 180.0° |
| N3 | C12 | C4 | C5 | 1.0° | 0.0° |
| N3 | C12 | C4 | H7 | 180.0° | 180.0° |
| N3 | C12 | C4 | C1 | 176.7° | 180.0° |
| C12 | N3 | C13 | H8 | 178.8° | 90.0° |
| C12 | N3 | C13 | H10 | 58.8° | 150.0° |
| C12 | N3 | C13 | H9 | 61.2° | 30.0° |
| C6 | C5 | C4 | C12 | 176.0° | 180.0° |
| C6 | C5 | C4 | C1 | 6.3° | 0.0° |
| C5 | C6 | C11 | C10 | 174.9° | 180.0° |
| C5 | C6 | C7 | H3 | 3.9° | 0.3° |
| C5 | C6 | C11 | H6 | 5.1° | 0.1° |
| C4 | C5 | C6 | C11 | 43.5° | 41.5° |
| C5 | C4 | C12 | C1 | 177.7° | 180.0° |
| C5 | C4 | C1 | C2 | 30.6° | 114.1° |
| C5 | C4 | C1 | C15 | 149.2° | 66.0° |
| C5 | C4 | C12 | H7 | 178.9° | 180.0° |
| C6 | C11 | C10 | C9 | 1.2° | 0.1° |
| C6 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C6 | C7 | H3 | 179.4° | 179.7° |
| C6 | C11 | C10 | H5 | 178.8° | 180.0° |
| F1 | C9 | C10 | C11 | 179.6° | 179.9° |
| F1 | C9 | C8 | H4 | 1.6° | 0.0° |
| F1 | C9 | C10 | H5 | 0.4° | 0.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 178.3° | 180.0° |
| C9 | C10 | C11 | H6 | 178.8° | 180.0° |
| C12 | C4 | C1 | C2 | 146.6° | 65.8° |
| C12 | C4 | C1 | C15 | 33.6° | 114.1° |
| C4 | C1 | C2 | C15 | 179.8° | 179.9° |
| C4 | C1 | C2 | C3 | 178.5° | 179.8° |
| C4 | C1 | C15 | O1 | 1.3° | 1.2° |
| C4 | C1 | C15 | C14 | 175.1° | 179.4° |
| C4 | C1 | C2 | H1 | 1.5° | 0.3° |
| C1 | C4 | C12 | H7 | 3.4° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 2.0° | 0.5° |
| C2 | C1 | C15 | O1 | 179.0° | 178.7° |
| C2 | C1 | C15 | C14 | 4.7° | 0.7° |
| C1 | C2 | C3 | H2 | 178.0° | 179.5° |
| C3 | C2 | C1 | C15 | 1.3° | 0.1° |
| C2 | C3 | N1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N1 | C14 | 1.6° | 0.2° |
| C1 | C15 | O1 | C14 | 176.3° | 179.3° |
| C1 | C15 | O1 | C16 | 115.9° | 110.3° |
| C1 | C15 | C14 | N1 | 5.3° | 1.0° |
| C1 | C15 | C14 | C18 | 173.6° | 178.2° |
| C15 | C1 | C2 | H1 | 178.8° | 179.8° |
| C3 | N1 | C14 | C15 | 2.0° | 0.6° |
| C3 | N1 | C14 | C18 | 176.9° | 178.6° |
| N1 | C3 | C2 | H1 | 178.0° | 179.4° |
| C15 | O1 | C16 | C17 | 89.0° | 85.4° |
| O1 | C15 | C14 | N1 | 178.4° | 178.3° |
| O1 | C15 | C14 | C18 | 2.7° | 2.5° |
| C15 | O1 | C16 | H11 | 31.1° | 34.9° |
| C15 | O1 | C16 | H12 | 150.7° | 154.3° |
| C14 | C15 | O1 | C16 | 67.8° | 69.0° |
| C15 | C14 | N1 | C18 | 178.9° | 179.2° |
| C15 | C14 | C18 | N4 | 64.0° | 68.1° |
| C15 | C14 | C18 | H17 | 56.6° | 51.7° |
| C15 | C14 | C18 | H16 | 175.5° | 172.0° |
| O1 | C16 | C17 | H11 | 120.2° | 120.3° |
| O1 | C16 | C17 | H12 | 120.2° | 120.3° |
| O1 | C16 | C17 | N4 | 68.8° | 64.9° |
| O1 | C16 | H11 | H12 | 119.4° | 119.5° |
| O1 | C16 | C17 | H14 | 170.4° | 174.0° |
| O1 | C16 | C17 | H15 | 52.0° | 56.1° |
| C16 | C17 | N4 | H14 | 120.9° | 121.1° |
| C16 | C17 | N4 | H15 | 120.8° | 121.0° |
| C16 | C17 | N4 | C18 | 62.2° | 68.6° |
| C17 | C16 | H11 | H12 | 119.4° | 119.3° |
| C16 | C17 | N4 | H13 | 58.5° | 56.5° |
| C16 | C17 | H14 | H15 | 117.4° | 118.0° |
| N1 | C14 | C18 | N4 | 117.1° | 112.6° |
| N1 | C14 | C18 | H17 | 122.3° | 127.5° |
| N1 | C14 | C18 | H16 | 3.4° | 7.2° |
| C14 | N1 | C3 | H2 | 178.4° | 179.9° |
| C14 | C18 | N4 | C17 | 74.1° | 84.4° |
| C14 | C18 | N4 | H17 | 120.6° | 119.9° |
| C14 | C18 | N4 | H16 | 120.6° | 119.9° |
| C14 | C18 | H17 | H16 | 118.3° | 120.3° |
| C14 | C18 | N4 | H13 | 46.6° | 40.6° |
| C17 | N4 | C18 | H13 | 120.7° | 125.0° |
| C17 | N4 | C18 | H17 | 46.5° | 35.5° |
| C17 | N4 | C18 | H16 | 165.3° | 155.7° |
| N4 | C17 | C16 | H11 | 51.4° | 55.5° |
| N4 | C17 | C16 | H12 | 171.0° | 174.8° |
| N4 | C17 | H14 | H15 | 117.4° | 118.0° |
| N4 | C18 | H17 | H16 | 118.2° | 120.2° |
| C18 | N4 | C17 | H14 | 176.9° | 170.2° |
| C18 | N4 | C17 | H15 | 58.6° | 52.4° |
| H3 | C7 | C8 | H4 | 1.2° | 0.3° |
| H8 | C13 | H10 | H9 | 120.0° | 120.0° |
| H17 | C18 | N4 | H13 | 167.2° | 160.5° |
| H16 | C18 | N4 | H13 | 74.0° | 79.3° |
| H11 | C16 | C17 | H14 | 69.4° | 65.7° |
| H11 | C16 | C17 | H15 | 172.3° | 176.4° |
| H12 | C16 | C17 | H14 | 50.2° | 53.6° |
| H12 | C16 | C17 | H15 | 68.1° | 64.3° |
| H1 | C2 | C3 | H2 | 2.0° | 0.6° |
| H5 | C10 | C11 | H6 | 1.2° | 0.1° |
| H13 | N4 | C17 | H14 | 62.4° | 64.7° |
| H13 | N4 | C17 | H15 | 179.3° | 177.4° |
