NTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C3 | sing | 1.74Å | 1.75Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | sing | 1.54Å | 1.50Å | |
| C12 | O2 | sing | 1.44Å | 1.44Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| O2 | C9 | sing | 1.45Å | 1.43Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C3 | C4 | 117.8° | 120.0° |
| CL1 | C3 | C2 | 120.3° | 119.9° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C4 | C3 | C2 | 121.8° | 120.1° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C3 | C2 | C1 | 121.2° | 120.1° |
| C3 | C2 | C7 | 117.3° | 119.9° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | H4 | 120.2° | 120.1° |
| C1 | C2 | C7 | 121.4° | 120.0° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C7 | C6 | 121.2° | 119.8° |
| C2 | C7 | N1 | 120.2° | 120.1° |
| C6 | C7 | N1 | 118.6° | 120.1° |
| C7 | C6 | H4 | 120.3° | 120.0° |
| C7 | N1 | C8 | 127.8° | 120.0° |
| C7 | N1 | H1 | 116.1° | 119.9° |
| N1 | C8 | O1 | 123.7° | 120.0° |
| N1 | C8 | C9 | 115.9° | 120.0° |
| C8 | N1 | H1 | 116.1° | 120.0° |
| C11 | C12 | O2 | 108.0° | 104.8° |
| C12 | C11 | C10 | 104.9° | 104.1° |
| C12 | C11 | H10 | 110.6° | 110.5° |
| C12 | C11 | H11 | 110.6° | 110.6° |
| C11 | C12 | H12 | 109.8° | 110.4° |
| C11 | C12 | H13 | 109.8° | 110.4° |
| C12 | O2 | C9 | 110.3° | 105.3° |
| O2 | C12 | H12 | 109.9° | 110.4° |
| O2 | C12 | H13 | 109.8° | 110.4° |
| C11 | C10 | C9 | 103.7° | 104.2° |
| C11 | C10 | H5 | 110.9° | 110.6° |
| C11 | C10 | H6 | 110.9° | 110.5° |
| C10 | C11 | H10 | 110.6° | 110.5° |
| C10 | C11 | H11 | 110.6° | 110.5° |
| O1 | C8 | C9 | 120.4° | 120.0° |
| C8 | C9 | O2 | 111.4° | 110.5° |
| C8 | C9 | C10 | 113.0° | 110.4° |
| C8 | C9 | H14 | 108.8° | 110.3° |
| O2 | C9 | C10 | 105.2° | 104.7° |
| O2 | C9 | H14 | 109.8° | 110.5° |
| C9 | C10 | H5 | 110.9° | 110.5° |
| C9 | C10 | H6 | 110.9° | 110.5° |
| C10 | C9 | H14 | 108.5° | 110.4° |
| H5 | C10 | H6 | 109.5° | 110.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 110.5° |
| H12 | C12 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C3 | C4 | C2 | 179.6° | 179.9° |
| CL1 | C3 | C4 | C5 | 179.7° | 180.0° |
| CL1 | C3 | C2 | C1 | 0.4° | 0.0° |
| CL1 | C3 | C2 | C7 | 180.0° | 180.0° |
| CL1 | C3 | C4 | H2 | 0.3° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C3 | C2 | C1 | 179.1° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.0° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H4 | 179.8° | 179.9° |
| C3 | C2 | C1 | C7 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C3 | C2 | C7 | N1 | 179.6° | 179.9° |
| C2 | C3 | C4 | H2 | 179.2° | 179.8° |
| C3 | C2 | C1 | H7 | 90.2° | 90.0° |
| C3 | C2 | C1 | H8 | 149.8° | 30.0° |
| C3 | C2 | C1 | H9 | 29.8° | 150.0° |
| C5 | C6 | C7 | C2 | 0.5° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.8° |
| C5 | C6 | C7 | N1 | 179.3° | 179.9° |
| C6 | C5 | C4 | H2 | 179.6° | 179.7° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C1 | C2 | C7 | N1 | 0.0° | 0.0° |
| C2 | C1 | H7 | H8 | 120.0° | 119.9° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C7 | C6 | N1 | 179.8° | 180.0° |
| C2 | C7 | N1 | C8 | 61.4° | 155.2° |
| C2 | C7 | N1 | H1 | 118.6° | 25.2° |
| C2 | C7 | C6 | H4 | 179.6° | 179.9° |
| C7 | C2 | C1 | H7 | 90.2° | 90.1° |
| C7 | C2 | C1 | H8 | 29.8° | 150.0° |
| C7 | C2 | C1 | H9 | 149.8° | 30.0° |
| C6 | C7 | N1 | C8 | 118.9° | 24.8° |
| C6 | C7 | N1 | H1 | 61.2° | 154.8° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.6° |
| C7 | N1 | C8 | O1 | 6.0° | 5.8° |
| C7 | N1 | C8 | C9 | 173.2° | 174.4° |
| N1 | C7 | C6 | H4 | 0.7° | 0.1° |
| N1 | C8 | O1 | C9 | 179.2° | 179.9° |
| N1 | C8 | C9 | O2 | 17.0° | 179.6° |
| N1 | C8 | C9 | C10 | 101.1° | 65.1° |
| N1 | C8 | C9 | H14 | 138.3° | 57.2° |
| C11 | C12 | O2 | H12 | 119.8° | 118.8° |
| C11 | C12 | O2 | H13 | 119.8° | 118.8° |
| C12 | C11 | C10 | H10 | 119.3° | 118.7° |
| C12 | C11 | C10 | H11 | 119.2° | 118.7° |
| C11 | C12 | O2 | C9 | 6.8° | 40.5° |
| C12 | C11 | C10 | C9 | 24.1° | 0.1° |
| C12 | C11 | C10 | H5 | 95.0° | 118.6° |
| C12 | C11 | C10 | H6 | 143.1° | 118.8° |
| C12 | C11 | H10 | H11 | 122.1° | 122.7° |
| C11 | C12 | H12 | H13 | 120.7° | 122.3° |
| O2 | C12 | C11 | C10 | 11.5° | 24.0° |
| C12 | O2 | C9 | C8 | 100.5° | 159.2° |
| C12 | O2 | C9 | C10 | 22.2° | 40.4° |
| O2 | C12 | C11 | H10 | 130.8° | 94.7° |
| O2 | C12 | C11 | H11 | 107.8° | 142.7° |
| O2 | C12 | H12 | H13 | 120.7° | 122.4° |
| C12 | O2 | C9 | H14 | 138.8° | 78.5° |
| C11 | C10 | C9 | C8 | 93.4° | 142.7° |
| C11 | C10 | C9 | O2 | 28.3° | 23.8° |
| C11 | C10 | C9 | H5 | 119.1° | 118.7° |
| C11 | C10 | C9 | H6 | 119.1° | 118.7° |
| C11 | C10 | H5 | H6 | 122.6° | 122.6° |
| C10 | C11 | H10 | H11 | 122.2° | 122.6° |
| C10 | C11 | C12 | H12 | 131.3° | 142.8° |
| C10 | C11 | C12 | H13 | 108.2° | 94.9° |
| C11 | C10 | C9 | H14 | 145.8° | 95.1° |
| O1 | C8 | C9 | O2 | 163.7° | 0.3° |
| O1 | C8 | C9 | C10 | 78.2° | 115.0° |
| O1 | C8 | N1 | H1 | 174.0° | 174.6° |
| O1 | C8 | C9 | H14 | 42.4° | 122.7° |
| C8 | C9 | O2 | C10 | 122.7° | 118.8° |
| C8 | C9 | O2 | H14 | 120.7° | 122.3° |
| C8 | C9 | C10 | H14 | 120.8° | 122.2° |
| C9 | C8 | N1 | H1 | 6.8° | 5.3° |
| C8 | C9 | C10 | H5 | 147.5° | 98.5° |
| C8 | C9 | C10 | H6 | 25.6° | 24.0° |
| O2 | C9 | C10 | H14 | 117.5° | 118.9° |
| O2 | C9 | C10 | H5 | 90.8° | 142.6° |
| O2 | C9 | C10 | H6 | 147.4° | 94.9° |
| C9 | O2 | C12 | H12 | 113.0° | 159.3° |
| C9 | O2 | C12 | H13 | 126.6° | 78.3° |
| C9 | C10 | H5 | H6 | 122.7° | 122.6° |
| C9 | C10 | C11 | H10 | 143.3° | 118.6° |
| C9 | C10 | C11 | H11 | 95.2° | 118.8° |
| H2 | C4 | C5 | H3 | 0.4° | 0.2° |
| H3 | C5 | C6 | H4 | 0.2° | 0.2° |
| H5 | C10 | C11 | H10 | 24.3° | 122.7° |
| H5 | C10 | C11 | H11 | 145.8° | 0.1° |
| H5 | C10 | C9 | H14 | 26.7° | 23.7° |
| H6 | C10 | C11 | H10 | 97.6° | 0.1° |
| H6 | C10 | C11 | H11 | 23.9° | 122.5° |
| H6 | C10 | C9 | H14 | 95.1° | 146.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.1° |
| H10 | C11 | C12 | H12 | 109.4° | 24.2° |
| H10 | C11 | C12 | H13 | 11.0° | 146.5° |
| H11 | C11 | C12 | H12 | 12.0° | 98.5° |
| H11 | C11 | C12 | H13 | 132.5° | 23.8° |
