JNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.73Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | CL2 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| N3 | O4 | sing | 1.21Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
| O4 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.46Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| N1 | O2 | sing | 1.42Å | 1.39Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 120.1° | 119.9° |
| CL1 | C11 | C12 | 120.2° | 119.9° |
| C11 | C10 | C9 | 119.2° | 120.2° |
| C10 | C11 | C12 | 119.7° | 120.3° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C9 | C8 | 120.9° | 119.9° |
| C10 | C9 | H9 | 119.5° | 120.1° |
| C9 | C10 | H10 | 120.4° | 119.9° |
| C11 | C12 | CL2 | 121.0° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C9 | C8 | C13 | 119.3° | 119.8° |
| C9 | C8 | C7 | 121.8° | 120.1° |
| C8 | C9 | H9 | 119.6° | 120.1° |
| CL2 | C12 | C13 | 118.2° | 120.0° |
| C12 | C13 | C8 | 120.1° | 119.9° |
| C12 | C13 | H11 | 119.9° | 120.0° |
| C13 | C8 | C7 | 119.0° | 120.1° |
| C8 | C13 | H11 | 119.9° | 120.1° |
| C8 | C7 | O3 | 120.2° | 120.0° |
| C8 | C7 | N2 | 116.9° | 120.0° |
| O1 | C1 | C2 | 122.3° | 120.0° |
| O1 | C1 | N1 | 121.5° | 120.0° |
| O3 | C7 | N2 | 122.9° | 120.0° |
| C7 | N2 | C6 | 123.7° | 120.0° |
| C7 | N2 | H8 | 118.1° | 120.0° |
| O4 | N3 | C2 | 105.6° | 111.5° |
| N3 | O4 | C4 | 108.7° | 111.9° |
| N3 | C2 | C1 | 120.9° | 127.0° |
| N3 | C2 | C3 | 111.2° | 106.1° |
| O4 | C4 | C3 | 108.6° | 106.6° |
| O4 | C4 | C5 | 117.5° | 126.7° |
| C2 | C1 | N1 | 115.5° | 119.9° |
| C1 | C2 | C3 | 127.8° | 126.9° |
| C1 | N1 | O2 | 117.8° | 120.0° |
| C1 | N1 | H1 | 121.1° | 120.1° |
| C2 | C3 | C4 | 105.8° | 103.9° |
| C2 | C3 | H3 | 127.1° | 128.0° |
| N2 | C6 | C5 | 112.9° | 109.5° |
| N2 | C6 | H6 | 108.6° | 109.5° |
| N2 | C6 | H7 | 108.6° | 109.4° |
| C6 | N2 | H8 | 118.2° | 120.0° |
| C3 | C4 | C5 | 133.8° | 126.7° |
| C4 | C3 | H3 | 127.1° | 128.1° |
| C4 | C5 | C6 | 114.7° | 109.4° |
| C4 | C5 | H4 | 108.1° | 109.5° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| O2 | N1 | H1 | 121.1° | 120.0° |
| N1 | O2 | H2 | 109.5° | 114.0° |
| C6 | C5 | H4 | 108.1° | 109.5° |
| C6 | C5 | H5 | 108.1° | 109.4° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | C12 | 179.7° | 179.9° |
| CL1 | C11 | C10 | C9 | 179.7° | 180.0° |
| CL1 | C11 | C12 | CL2 | 0.1° | 0.0° |
| CL1 | C11 | C12 | C13 | 179.9° | 179.9° |
| CL1 | C11 | C10 | H10 | 0.3° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C11 | C12 | CL2 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.4° | 0.0° |
| C10 | C9 | C8 | C7 | 179.1° | 179.7° |
| C11 | C12 | CL2 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 179.9° | 179.7° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C9 | C8 | C13 | C7 | 178.7° | 179.7° |
| C9 | C8 | C7 | O3 | 23.1° | 179.7° |
| C9 | C8 | C7 | N2 | 158.5° | 0.3° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C8 | C13 | H11 | 179.8° | 179.8° |
| CL2 | C12 | C13 | C8 | 180.0° | 180.0° |
| CL2 | C12 | C13 | H11 | 0.1° | 0.2° |
| C12 | C13 | C8 | H11 | 180.0° | 179.8° |
| C12 | C13 | C8 | C7 | 178.9° | 179.8° |
| C13 | C8 | C7 | O3 | 155.5° | 0.0° |
| C13 | C8 | C7 | N2 | 22.8° | 180.0° |
| C13 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | O3 | N2 | 178.2° | 180.0° |
| C8 | C7 | N2 | C6 | 179.9° | 180.0° |
| C8 | C7 | N2 | H8 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 0.9° | 0.3° |
| C7 | C8 | C13 | H11 | 1.1° | 0.0° |
| O1 | C1 | C2 | N3 | 17.5° | 179.7° |
| O1 | C1 | C2 | N1 | 170.9° | 179.8° |
| O1 | C1 | C2 | C3 | 167.1° | 0.0° |
| O1 | C1 | N1 | O2 | 9.4° | 0.1° |
| O1 | C1 | N1 | H1 | 170.6° | 180.0° |
| O3 | C7 | N2 | C6 | 1.6° | 0.0° |
| O3 | C7 | N2 | H8 | 178.4° | 179.9° |
| C7 | N2 | C6 | H8 | 180.0° | 179.9° |
| C7 | N2 | C6 | C5 | 76.3° | 180.0° |
| C7 | N2 | C6 | H6 | 163.2° | 59.9° |
| C7 | N2 | C6 | H7 | 44.2° | 60.0° |
| O4 | N3 | C2 | C1 | 177.2° | 179.8° |
| O4 | N3 | C2 | C3 | 1.1° | 0.4° |
| N3 | O4 | C4 | C3 | 1.1° | 0.3° |
| N3 | O4 | C4 | C5 | 179.0° | 179.7° |
| C2 | N3 | O4 | C4 | 1.4° | 0.5° |
| N3 | C2 | C1 | C3 | 175.4° | 179.7° |
| N3 | C2 | C1 | N1 | 153.4° | 0.5° |
| N3 | C2 | C3 | C4 | 0.5° | 0.3° |
| N3 | C2 | C3 | H3 | 179.5° | 179.8° |
| O4 | C4 | C3 | C2 | 0.4° | 0.0° |
| O4 | C4 | C3 | C5 | 177.4° | 180.0° |
| O4 | C4 | C5 | C6 | 33.9° | 90.0° |
| O4 | C4 | C3 | H3 | 179.6° | 179.9° |
| O4 | C4 | C5 | H4 | 86.9° | 30.0° |
| O4 | C4 | C5 | H5 | 154.6° | 150.1° |
| C1 | C2 | C3 | C4 | 176.2° | 180.0° |
| C2 | C1 | N1 | O2 | 161.6° | 179.7° |
| C2 | C1 | N1 | H1 | 18.5° | 0.2° |
| C1 | C2 | C3 | H3 | 3.8° | 0.0° |
| N1 | C1 | C2 | C3 | 22.0° | 179.8° |
| C1 | N1 | O2 | H1 | 180.0° | 179.9° |
| C1 | N1 | O2 | H2 | 4.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 177.8° | 180.0° |
| N2 | C6 | C5 | C4 | 70.4° | 180.0° |
| N2 | C6 | C5 | H6 | 120.5° | 120.0° |
| N2 | C6 | C5 | H7 | 120.5° | 119.9° |
| N2 | C6 | C5 | H4 | 50.4° | 60.0° |
| N2 | C6 | C5 | H5 | 168.9° | 60.1° |
| N2 | C6 | H6 | H7 | 118.4° | 119.9° |
| C3 | C4 | C5 | C6 | 149.0° | 89.9° |
| C3 | C4 | C5 | H4 | 90.3° | 150.0° |
| C3 | C4 | C5 | H5 | 28.2° | 30.0° |
| C4 | C5 | C6 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | H5 | 120.8° | 119.9° |
| C5 | C4 | C3 | H3 | 2.2° | 0.1° |
| C4 | C5 | H4 | H5 | 117.6° | 120.0° |
| C4 | C5 | C6 | H6 | 50.1° | 60.0° |
| C4 | C5 | C6 | H7 | 169.1° | 60.0° |
| C6 | C5 | H4 | H5 | 117.6° | 120.0° |
| C5 | C6 | H6 | H7 | 118.4° | 120.0° |
| C5 | C6 | N2 | H8 | 103.7° | 0.1° |
| H1 | N1 | O2 | H2 | 175.5° | 0.1° |
| H4 | C5 | C6 | H6 | 170.9° | 180.0° |
| H4 | C5 | C6 | H7 | 70.1° | 60.0° |
| H5 | C5 | C6 | H6 | 70.6° | 59.9° |
| H5 | C5 | C6 | H7 | 48.4° | 180.0° |
| H6 | C6 | N2 | H8 | 16.8° | 120.0° |
| H7 | C6 | N2 | H8 | 135.8° | 120.1° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
