Q3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.39Å | 1.43Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | B1 | sing | 1.56Å | 1.56Å | |
| F2 | B1 | sing | 1.37Å | 1.42Å | |
| C3 | C12 | sing | 1.46Å | 1.42Å | |
| B1 | F1 | sing | 1.37Å | 1.46Å | |
| B1 | N2 | sing | 1.52Å | 1.60Å | |
| C12 | C13 | doub | 1.37Å | 1.43Å | |
| N2 | C13 | sing | 1.36Å | 1.35Å | |
| N2 | C9 | doub | 1.30Å | 1.33Å | |
| C13 | C14 | sing | 1.47Å | 1.45Å | |
| C9 | C15 | sing | 1.51Å | 1.50Å | |
| C9 | N3 | sing | 1.37Å | 1.34Å | |
| C14 | N3 | sing | 1.35Å | 1.32Å | |
| C14 | O1 | doub | 1.22Å | 1.27Å | |
| N3 | C16 | sing | 1.46Å | 1.48Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C8 | N1 | 112.9° | 109.5° |
| C11 | C8 | H12 | 108.6° | 109.5° |
| C11 | C8 | H13 | 108.6° | 109.5° |
| C8 | C11 | H14 | 109.5° | 109.5° |
| C8 | C11 | H15 | 109.4° | 109.5° |
| C8 | C11 | H16 | 109.4° | 109.5° |
| C8 | N1 | C7 | 116.1° | 120.0° |
| C8 | N1 | C6 | 122.5° | 120.0° |
| N1 | C8 | H12 | 108.6° | 109.5° |
| N1 | C8 | H13 | 108.6° | 109.4° |
| C10 | C7 | N1 | 103.9° | 109.5° |
| C10 | C7 | H17 | 110.8° | 109.5° |
| C10 | C7 | H18 | 110.9° | 109.5° |
| C7 | C10 | H19 | 109.5° | 109.5° |
| C7 | C10 | H20 | 109.5° | 109.5° |
| C7 | C10 | H21 | 109.5° | 109.4° |
| C7 | N1 | C6 | 121.3° | 120.0° |
| N1 | C7 | H17 | 110.9° | 109.4° |
| N1 | C7 | H18 | 110.9° | 109.5° |
| N1 | C6 | C1 | 119.9° | 119.9° |
| N1 | C6 | C5 | 119.5° | 119.9° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C6 | C1 | C2 | 119.9° | 120.4° |
| C6 | C1 | H11 | 120.0° | 119.8° |
| C6 | C5 | C4 | 121.4° | 119.7° |
| C6 | C5 | H10 | 119.3° | 120.1° |
| C1 | C2 | C3 | 118.4° | 119.7° |
| C1 | C2 | H2 | 120.8° | 120.2° |
| C2 | C1 | H11 | 120.1° | 119.8° |
| C5 | C4 | C3 | 116.9° | 120.6° |
| C5 | C4 | B1 | 119.5° | 121.5° |
| C4 | C5 | H10 | 119.3° | 120.1° |
| C2 | C3 | C4 | 122.6° | 119.4° |
| C2 | C3 | C12 | 117.2° | 120.8° |
| C3 | C2 | H2 | 120.8° | 120.1° |
| C3 | C4 | B1 | 123.1° | 117.9° |
| C4 | C3 | C12 | 119.3° | 119.7° |
| C4 | B1 | F2 | 112.7° | 107.9° |
| C4 | B1 | F1 | 113.2° | 107.9° |
| C4 | B1 | N2 | 108.5° | 117.0° |
| F2 | B1 | F1 | 111.5° | 107.8° |
| F2 | B1 | N2 | 107.5° | 107.9° |
| C3 | C12 | C13 | 120.9° | 123.0° |
| C3 | C12 | H1 | 119.6° | 118.5° |
| F1 | B1 | N2 | 102.9° | 107.9° |
| B1 | N2 | C13 | 121.7° | 119.3° |
| B1 | N2 | C9 | 130.7° | 131.3° |
| C12 | C13 | N2 | 123.1° | 123.0° |
| C12 | C13 | C14 | 130.2° | 131.3° |
| C13 | C12 | H1 | 119.6° | 118.5° |
| C13 | N2 | C9 | 107.1° | 109.4° |
| N2 | C13 | C14 | 106.7° | 105.7° |
| N2 | C9 | C15 | 127.8° | 124.4° |
| N2 | C9 | N3 | 111.1° | 111.3° |
| C13 | C14 | N3 | 105.6° | 105.3° |
| C13 | C14 | O1 | 126.6° | 127.4° |
| C15 | C9 | N3 | 120.9° | 124.4° |
| C9 | C15 | H7 | 109.5° | 109.5° |
| C9 | C15 | H8 | 109.5° | 109.5° |
| C9 | C15 | H9 | 109.5° | 109.5° |
| C9 | N3 | C14 | 109.3° | 108.3° |
| C9 | N3 | C16 | 127.9° | 125.8° |
| N3 | C14 | O1 | 126.9° | 127.4° |
| C14 | N3 | C16 | 122.7° | 125.9° |
| N3 | C16 | H3 | 109.5° | 109.4° |
| N3 | C16 | H4 | 109.5° | 109.5° |
| N3 | C16 | H5 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.6° |
| H3 | C16 | H5 | 109.5° | 109.4° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.4° | 109.5° |
| H19 | C10 | H20 | 109.4° | 109.5° |
| H19 | C10 | H21 | 109.4° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C8 | N1 | H12 | 120.5° | 120.1° |
| C11 | C8 | N1 | H13 | 120.5° | 120.0° |
| C11 | C8 | N1 | C7 | 107.4° | 90.0° |
| C11 | C8 | N1 | C6 | 69.6° | 89.9° |
| C11 | C8 | H12 | H13 | 118.4° | 120.0° |
| C8 | C11 | H14 | H15 | 120.0° | 120.0° |
| C8 | C11 | H14 | H16 | 120.0° | 120.0° |
| C8 | C11 | H15 | H16 | 120.0° | 120.0° |
| C8 | N1 | C7 | C10 | 96.0° | 90.0° |
| C8 | N1 | C7 | C6 | 177.1° | 179.9° |
| C8 | N1 | C6 | C1 | 8.2° | 0.0° |
| C8 | N1 | C6 | C5 | 170.0° | 179.9° |
| N1 | C8 | H12 | H13 | 118.4° | 119.9° |
| N1 | C8 | C11 | H14 | 180.0° | 60.0° |
| N1 | C8 | C11 | H15 | 60.0° | 180.0° |
| N1 | C8 | C11 | H16 | 60.0° | 60.0° |
| C8 | N1 | C7 | H17 | 144.9° | 30.0° |
| C8 | N1 | C7 | H18 | 23.2° | 149.9° |
| C10 | C7 | N1 | H17 | 119.1° | 120.0° |
| C10 | C7 | N1 | H18 | 119.1° | 120.0° |
| C10 | C7 | N1 | C6 | 81.1° | 90.0° |
| C10 | C7 | H17 | H18 | 122.6° | 120.0° |
| C7 | C10 | H19 | H20 | 120.0° | 120.1° |
| C7 | C10 | H19 | H21 | 120.0° | 120.0° |
| C7 | C10 | H20 | H21 | 120.0° | 120.0° |
| C7 | N1 | C6 | C1 | 174.9° | 180.0° |
| C7 | N1 | C6 | C5 | 6.8° | 0.0° |
| C7 | N1 | C8 | H12 | 13.1° | 30.1° |
| C7 | N1 | C8 | H13 | 132.1° | 150.0° |
| N1 | C7 | H17 | H18 | 122.6° | 120.0° |
| N1 | C7 | C10 | H19 | 180.0° | 60.0° |
| N1 | C7 | C10 | H20 | 60.0° | 60.0° |
| N1 | C7 | C10 | H21 | 60.0° | 180.0° |
| N1 | C6 | C1 | C5 | 178.2° | 180.0° |
| N1 | C6 | C1 | C2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 179.7° | 180.0° |
| N1 | C6 | C5 | H10 | 0.3° | 0.0° |
| N1 | C6 | C1 | H11 | 0.3° | 0.1° |
| C6 | N1 | C8 | H12 | 169.9° | 150.0° |
| C6 | N1 | C8 | H13 | 50.9° | 30.0° |
| C6 | N1 | C7 | H17 | 38.0° | 150.0° |
| C6 | N1 | C7 | H18 | 159.8° | 30.0° |
| C6 | C1 | C2 | H11 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C6 | C5 | H10 | 178.6° | 180.0° |
| C5 | C6 | C1 | C2 | 2.1° | 0.0° |
| C6 | C5 | C4 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.0° | 0.0° |
| C6 | C5 | C4 | B1 | 173.9° | 179.9° |
| C5 | C6 | C1 | H11 | 177.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 4.3° | 0.1° |
| C1 | C2 | C3 | C12 | 173.3° | 180.0° |
| C5 | C4 | C3 | C2 | 4.9° | 0.1° |
| C5 | C4 | C3 | B1 | 171.7° | 179.9° |
| C5 | C4 | B1 | F2 | 49.1° | 58.0° |
| C5 | C4 | C3 | C12 | 173.7° | 180.0° |
| C5 | C4 | B1 | F1 | 78.6° | 58.2° |
| C5 | C4 | B1 | N2 | 167.9° | 179.9° |
| C2 | C3 | C4 | C12 | 168.8° | 179.9° |
| C2 | C3 | C4 | B1 | 176.5° | 180.0° |
| C2 | C3 | C12 | C13 | 173.5° | 180.0° |
| C2 | C3 | C12 | H1 | 6.5° | 0.1° |
| C3 | C2 | C1 | H11 | 179.3° | 179.9° |
| C3 | C4 | B1 | F2 | 139.5° | 121.9° |
| C3 | C4 | B1 | F1 | 92.9° | 121.9° |
| C3 | C4 | B1 | N2 | 20.6° | 0.0° |
| C4 | C3 | C12 | C13 | 4.1° | 0.1° |
| C4 | C3 | C12 | H1 | 176.0° | 180.0° |
| C4 | C3 | C2 | H2 | 175.8° | 180.0° |
| C3 | C4 | C5 | H10 | 178.0° | 180.0° |
| C4 | B1 | F2 | F1 | 128.5° | 116.3° |
| C4 | B1 | F2 | N2 | 119.4° | 127.4° |
| B1 | C4 | C3 | C12 | 14.6° | 0.1° |
| C4 | B1 | F1 | N2 | 116.8° | 127.4° |
| C4 | B1 | N2 | C13 | 19.0° | 0.1° |
| C4 | B1 | N2 | C9 | 170.1° | 180.0° |
| B1 | C4 | C5 | H10 | 6.1° | 0.1° |
| F2 | B1 | F1 | N2 | 114.9° | 116.3° |
| F2 | B1 | N2 | C13 | 141.1° | 121.9° |
| F2 | B1 | N2 | C9 | 48.0° | 58.1° |
| C3 | C12 | C13 | H1 | 180.0° | 179.9° |
| C3 | C12 | C13 | N2 | 2.9° | 0.1° |
| C3 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C3 | C2 | H2 | 6.7° | 0.1° |
| F1 | B1 | N2 | C13 | 101.1° | 121.8° |
| F1 | B1 | N2 | C9 | 69.8° | 58.1° |
| B1 | N2 | C13 | C12 | 11.7° | 0.0° |
| B1 | N2 | C13 | C9 | 172.8° | 179.9° |
| B1 | N2 | C13 | C14 | 170.5° | 179.9° |
| B1 | N2 | C9 | C15 | 3.0° | 0.1° |
| B1 | N2 | C9 | N3 | 172.1° | 180.0° |
| C12 | C13 | N2 | C14 | 177.9° | 180.0° |
| C12 | C13 | N2 | C9 | 175.5° | 180.0° |
| C12 | C13 | C14 | N3 | 173.6° | 180.0° |
| C12 | C13 | C14 | O1 | 3.6° | 0.0° |
| C13 | N2 | C9 | C15 | 174.8° | 180.0° |
| C13 | N2 | C9 | N3 | 0.2° | 0.0° |
| N2 | C13 | C14 | N3 | 4.1° | 0.0° |
| N2 | C13 | C14 | O1 | 174.1° | 180.0° |
| N2 | C13 | C12 | H1 | 177.1° | 180.0° |
| C9 | N2 | C13 | C14 | 2.3° | 0.0° |
| N2 | C9 | C15 | N3 | 174.7° | 179.9° |
| N2 | C9 | N3 | C14 | 3.0° | 0.1° |
| N2 | C9 | N3 | C16 | 179.0° | 180.0° |
| N2 | C9 | C15 | H7 | 180.0° | 90.0° |
| N2 | C9 | C15 | H8 | 60.0° | 149.9° |
| N2 | C9 | C15 | H9 | 60.0° | 30.0° |
| C13 | C14 | N3 | C9 | 4.2° | 0.1° |
| C13 | C14 | N3 | O1 | 170.0° | 179.9° |
| C13 | C14 | N3 | C16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H1 | 0.2° | 0.1° |
| C15 | C9 | N3 | C14 | 172.5° | 180.0° |
| C15 | C9 | N3 | C16 | 3.6° | 0.1° |
| C9 | C15 | H7 | H8 | 120.0° | 120.1° |
| C9 | C15 | H7 | H9 | 120.0° | 120.0° |
| C9 | C15 | H8 | H9 | 120.0° | 120.0° |
| C9 | N3 | C14 | C16 | 176.3° | 179.9° |
| C9 | N3 | C14 | O1 | 174.2° | 180.0° |
| C9 | N3 | C16 | H3 | 180.0° | 179.9° |
| C9 | N3 | C16 | H4 | 60.0° | 60.0° |
| C9 | N3 | C16 | H5 | 60.0° | 60.0° |
| N3 | C9 | C15 | H7 | 5.3° | 90.1° |
| N3 | C9 | C15 | H8 | 125.3° | 30.0° |
| N3 | C9 | C15 | H9 | 114.7° | 150.0° |
| C14 | N3 | C16 | H3 | 4.5° | 0.0° |
| C14 | N3 | C16 | H4 | 124.5° | 120.0° |
| C14 | N3 | C16 | H5 | 115.6° | 120.0° |
| O1 | C14 | N3 | C16 | 9.5° | 0.1° |
| N3 | C16 | H3 | H4 | 120.0° | 120.0° |
| N3 | C16 | H3 | H5 | 120.0° | 119.9° |
| N3 | C16 | H4 | H5 | 120.0° | 120.0° |
| H2 | C2 | C1 | H11 | 0.6° | 0.0° |
| H3 | C16 | H4 | H5 | 120.0° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 119.9° |
| H12 | C8 | C11 | H14 | 59.5° | 60.0° |
| H12 | C8 | C11 | H15 | 60.5° | 60.0° |
| H12 | C8 | C11 | H16 | 179.5° | 180.0° |
| H13 | C8 | C11 | H14 | 59.5° | 180.0° |
| H13 | C8 | C11 | H15 | 179.5° | 60.0° |
| H13 | C8 | C11 | H16 | 60.5° | 60.0° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
| H17 | C7 | C10 | H19 | 60.9° | 180.0° |
| H17 | C7 | C10 | H20 | 59.1° | 59.9° |
| H17 | C7 | C10 | H21 | 179.1° | 60.0° |
| H18 | C7 | C10 | H19 | 60.9° | 60.0° |
| H18 | C7 | C10 | H20 | 179.2° | 179.9° |
| H18 | C7 | C10 | H21 | 59.1° | 60.0° |
| H19 | C10 | H20 | H21 | 120.0° | 120.0° |
