NJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.50Å | 1.51Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C7 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| C15 | C14 | sing | 1.50Å | 1.51Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 117.7° | 121.7° |
| N1 | C9 | C10 | 124.6° | 121.2° |
| N1 | C9 | H17 | 117.7° | 119.4° |
| N1 | C8 | C7 | 122.8° | 120.5° |
| N1 | C8 | H3 | 118.6° | 119.8° |
| C9 | C10 | C11 | 120.9° | 118.5° |
| C9 | C10 | C15 | 117.8° | 119.0° |
| C10 | C9 | H17 | 117.7° | 119.4° |
| C8 | C7 | C15 | 118.9° | 119.2° |
| C8 | C7 | N | 119.0° | 120.4° |
| C7 | C8 | H3 | 118.6° | 119.7° |
| C11 | C10 | C15 | 121.2° | 122.5° |
| C10 | C11 | C12 | 112.4° | 110.5° |
| C10 | C11 | H15 | 108.7° | 109.3° |
| C10 | C11 | H16 | 108.8° | 109.3° |
| C10 | C15 | C7 | 118.2° | 118.5° |
| C10 | C15 | C14 | 121.4° | 122.8° |
| C11 | C12 | C13 | 110.3° | 108.5° |
| C11 | C12 | H13 | 109.2° | 109.7° |
| C11 | C12 | H14 | 109.3° | 109.8° |
| C12 | C11 | H15 | 108.7° | 109.3° |
| C12 | C11 | H16 | 108.7° | 109.3° |
| C15 | C7 | N | 121.9° | 120.4° |
| C7 | C15 | C14 | 120.4° | 118.7° |
| C7 | N | C6 | 124.3° | 120.0° |
| C7 | N | H10 | 117.8° | 120.0° |
| C15 | C14 | C13 | 114.1° | 110.5° |
| C15 | C14 | H11 | 108.3° | 109.3° |
| C15 | C14 | H12 | 108.3° | 109.3° |
| N | C6 | O | 123.2° | 120.0° |
| N | C6 | C5 | 114.9° | 120.0° |
| C6 | N | H10 | 117.8° | 120.0° |
| C12 | C13 | C14 | 111.8° | 108.4° |
| C12 | C13 | H4 | 108.9° | 109.7° |
| C12 | C13 | H5 | 108.9° | 109.8° |
| C13 | C12 | H13 | 109.3° | 109.7° |
| C13 | C12 | H14 | 109.3° | 109.6° |
| CL | C | C16 | 118.9° | 120.0° |
| CL | C | C1 | 119.4° | 120.0° |
| O | C6 | C5 | 121.8° | 120.0° |
| C6 | C5 | C4 | 112.3° | 109.5° |
| C6 | C5 | H1 | 108.8° | 109.5° |
| C6 | C5 | H2 | 108.7° | 109.5° |
| C14 | C13 | H4 | 108.9° | 109.6° |
| C14 | C13 | H5 | 108.9° | 109.6° |
| C13 | C14 | H11 | 108.3° | 109.3° |
| C13 | C14 | H12 | 108.3° | 109.3° |
| C | C16 | C4 | 119.7° | 120.0° |
| C16 | C | C1 | 121.7° | 120.0° |
| C | C16 | H9 | 120.1° | 120.0° |
| C16 | C4 | C5 | 120.0° | 120.0° |
| C16 | C4 | C3 | 118.8° | 120.0° |
| C4 | C16 | H9 | 120.1° | 120.0° |
| C | C1 | C2 | 118.5° | 120.0° |
| C | C1 | H8 | 120.7° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C4 | C5 | H1 | 108.7° | 109.5° |
| C4 | C5 | H2 | 108.8° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H7 | 119.8° | 120.0° |
| C2 | C1 | H8 | 120.7° | 119.9° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C3 | C2 | H7 | 119.9° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.6° |
| H11 | C14 | H12 | 109.5° | 109.1° |
| H13 | C12 | H14 | 109.5° | 109.6° |
| H15 | C11 | H16 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | H17 | 180.0° | 180.0° |
| C9 | N1 | C8 | C7 | 0.1° | 0.1° |
| N1 | C9 | C10 | C11 | 175.0° | 179.8° |
| N1 | C9 | C10 | C15 | 1.2° | 0.2° |
| C9 | N1 | C8 | H3 | 180.0° | 179.9° |
| C8 | N1 | C9 | C10 | 0.2° | 0.0° |
| N1 | C8 | C7 | H3 | 180.0° | 180.0° |
| N1 | C8 | C7 | C15 | 0.7° | 0.1° |
| N1 | C8 | C7 | N | 175.0° | 180.0° |
| C8 | N1 | C9 | H17 | 179.8° | 180.0° |
| C9 | C10 | C11 | C15 | 176.1° | 180.0° |
| C9 | C10 | C11 | C12 | 158.1° | 162.1° |
| C9 | C10 | C15 | C7 | 1.8° | 0.4° |
| C9 | C10 | C15 | C14 | 177.0° | 179.3° |
| C9 | C10 | C11 | H15 | 81.4° | 77.6° |
| C9 | C10 | C11 | H16 | 37.7° | 41.9° |
| C8 | C7 | C15 | C10 | 1.6° | 0.3° |
| C8 | C7 | C15 | N | 175.6° | 179.9° |
| C8 | C7 | C15 | C14 | 177.2° | 179.4° |
| C8 | C7 | N | C6 | 90.8° | 34.6° |
| C8 | C7 | N | H10 | 89.2° | 145.4° |
| C10 | C11 | C12 | H15 | 120.4° | 120.3° |
| C10 | C11 | C12 | H16 | 120.5° | 120.3° |
| C11 | C10 | C15 | C7 | 174.3° | 179.6° |
| C11 | C10 | C15 | C14 | 6.9° | 0.7° |
| C10 | C11 | C12 | C13 | 51.9° | 51.2° |
| C10 | C11 | C12 | H13 | 172.0° | 68.6° |
| C10 | C11 | C12 | H14 | 68.2° | 170.9° |
| C10 | C11 | H15 | H16 | 118.7° | 119.5° |
| C11 | C10 | C9 | H17 | 5.0° | 0.2° |
| C15 | C10 | C11 | C12 | 25.8° | 17.9° |
| C10 | C15 | C7 | C14 | 178.8° | 179.7° |
| C10 | C15 | C7 | N | 174.0° | 179.8° |
| C10 | C15 | C14 | C13 | 14.4° | 17.5° |
| C10 | C15 | C14 | H11 | 106.3° | 137.8° |
| C10 | C15 | C14 | H12 | 135.1° | 102.8° |
| C15 | C10 | C11 | H15 | 94.6° | 102.5° |
| C15 | C10 | C11 | H16 | 146.3° | 138.1° |
| C15 | C10 | C9 | H17 | 178.8° | 179.8° |
| C11 | C12 | C13 | H13 | 120.1° | 119.7° |
| C11 | C12 | C13 | H14 | 120.1° | 119.9° |
| C11 | C12 | C13 | C14 | 60.6° | 69.8° |
| C11 | C12 | C13 | H4 | 59.7° | 170.5° |
| C11 | C12 | C13 | H5 | 179.0° | 50.0° |
| C11 | C12 | H13 | H14 | 119.6° | 120.6° |
| C12 | C11 | H15 | H16 | 118.6° | 119.5° |
| C15 | C7 | N | C6 | 84.8° | 145.4° |
| C7 | C15 | C14 | C13 | 166.9° | 162.8° |
| C15 | C7 | C8 | H3 | 179.3° | 180.0° |
| C15 | C7 | N | H10 | 95.2° | 34.5° |
| C7 | C15 | C14 | H11 | 72.5° | 42.5° |
| C7 | C15 | C14 | H12 | 46.2° | 76.9° |
| N | C7 | C15 | C14 | 7.2° | 0.5° |
| C7 | N | C6 | H10 | 180.0° | 179.9° |
| C7 | N | C6 | O | 10.1° | 4.5° |
| C7 | N | C6 | C5 | 167.3° | 175.6° |
| N | C7 | C8 | H3 | 5.0° | 0.1° |
| C15 | C14 | C13 | C12 | 41.0° | 50.8° |
| C15 | C14 | C13 | H11 | 120.7° | 120.3° |
| C15 | C14 | C13 | H12 | 120.7° | 120.3° |
| C15 | C14 | C13 | H4 | 79.4° | 170.5° |
| C15 | C14 | C13 | H5 | 161.3° | 69.1° |
| C15 | C14 | H11 | H12 | 117.9° | 119.5° |
| N | C6 | O | C5 | 177.2° | 180.0° |
| N | C6 | C5 | C4 | 155.0° | 180.0° |
| N | C6 | C5 | H1 | 84.6° | 60.0° |
| N | C6 | C5 | H2 | 34.6° | 60.0° |
| C12 | C13 | C14 | H4 | 120.4° | 119.7° |
| C12 | C13 | C14 | H5 | 120.3° | 119.9° |
| C12 | C13 | H4 | H5 | 118.9° | 120.6° |
| C12 | C13 | C14 | H11 | 79.7° | 171.1° |
| C12 | C13 | C14 | H12 | 161.7° | 69.6° |
| C13 | C12 | H13 | H14 | 119.6° | 120.4° |
| C13 | C12 | C11 | H15 | 68.5° | 69.2° |
| C13 | C12 | C11 | H16 | 172.4° | 171.5° |
| CL | C | C16 | C1 | 178.4° | 179.6° |
| CL | C | C16 | C4 | 177.6° | 180.0° |
| CL | C | C1 | C2 | 179.8° | 179.8° |
| CL | C | C1 | H8 | 0.2° | 0.2° |
| CL | C | C16 | H9 | 2.4° | 0.5° |
| O | C6 | C5 | C4 | 27.6° | 0.0° |
| O | C6 | C5 | H1 | 92.8° | 120.0° |
| O | C6 | C5 | H2 | 148.0° | 120.0° |
| O | C6 | N | H10 | 170.0° | 175.6° |
| C6 | C5 | C4 | C16 | 75.7° | 90.3° |
| C6 | C5 | C4 | H1 | 120.4° | 120.0° |
| C6 | C5 | C4 | H2 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 99.1° | 90.0° |
| C6 | C5 | H1 | H2 | 118.7° | 120.0° |
| C5 | C6 | N | H10 | 12.7° | 4.4° |
| C14 | C13 | H4 | H5 | 118.9° | 120.4° |
| C13 | C14 | H11 | H12 | 117.9° | 119.4° |
| C14 | C13 | C12 | H13 | 179.3° | 50.0° |
| C14 | C13 | C12 | H14 | 59.5° | 170.4° |
| C | C16 | C4 | H9 | 180.0° | 179.5° |
| C | C16 | C4 | C5 | 172.0° | 179.8° |
| C | C16 | C4 | C3 | 3.0° | 0.6° |
| C16 | C | C1 | C2 | 1.4° | 0.2° |
| C16 | C | C1 | H8 | 178.6° | 179.8° |
| C4 | C16 | C | C1 | 0.9° | 0.5° |
| C16 | C4 | C5 | C3 | 174.8° | 179.6° |
| C16 | C4 | C3 | C2 | 2.8° | 0.3° |
| C16 | C4 | C5 | H1 | 163.8° | 29.7° |
| C16 | C4 | C5 | H2 | 44.7° | 149.7° |
| C16 | C4 | C3 | H6 | 177.2° | 179.8° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.5° | 0.0° |
| C | C1 | C2 | H7 | 178.4° | 180.0° |
| C1 | C | C16 | H9 | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 172.1° | 180.0° |
| C4 | C5 | H1 | H2 | 118.7° | 120.0° |
| C5 | C4 | C3 | H6 | 8.0° | 0.1° |
| C5 | C4 | C16 | H9 | 8.0° | 0.3° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 21.4° | 149.9° |
| C3 | C4 | C5 | H2 | 140.5° | 30.0° |
| C4 | C3 | C2 | H7 | 179.5° | 179.9° |
| C3 | C4 | C16 | H9 | 177.1° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 179.4° | 180.0° |
| C3 | C2 | C1 | H8 | 178.4° | 180.0° |
| H4 | C13 | C14 | H11 | 159.9° | 69.2° |
| H4 | C13 | C14 | H12 | 41.3° | 50.1° |
| H4 | C13 | C12 | H13 | 60.4° | 69.7° |
| H4 | C13 | C12 | H14 | 179.8° | 50.7° |
| H5 | C13 | C14 | H11 | 40.6° | 51.2° |
| H5 | C13 | C14 | H12 | 78.0° | 170.5° |
| H5 | C13 | C12 | H13 | 58.9° | 169.8° |
| H5 | C13 | C12 | H14 | 60.9° | 69.8° |
| H6 | C3 | C2 | H7 | 0.5° | 0.0° |
| H7 | C2 | C1 | H8 | 1.6° | 0.0° |
| H13 | C12 | C11 | H15 | 51.6° | 171.1° |
| H13 | C12 | C11 | H16 | 67.5° | 51.7° |
| H14 | C12 | C11 | H15 | 171.3° | 50.6° |
| H14 | C12 | C11 | H16 | 52.2° | 68.8° |
