PWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C04 | sing | 1.74Å | 1.75Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | C07 | sing | 1.48Å | 1.49Å | |
| C12 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | CL2 | sing | 1.74Å | 1.74Å | |
| C13 | O01 | sing | 1.43Å | 1.41Å | |
| C14 | O01 | sing | 1.43Å | 1.29Å | |
| C14 | C15 | sing | 1.47Å | 1.34Å | |
| C15 | C16 | trip | 1.17Å | 1.16Å | |
| C16 | C17 | sing | 1.47Å | 1.34Å | |
| C17 | N01 | sing | 1.47Å | 1.29Å | |
| N01 | C18 | sing | 1.47Å | 1.45Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 1.01Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C04 | C05 | 119.5° | 119.9° |
| CL1 | C04 | C03 | 119.4° | 119.9° |
| C05 | C04 | C03 | 121.1° | 120.2° |
| C04 | C05 | C06 | 119.2° | 120.1° |
| C04 | C05 | H3 | 120.4° | 119.9° |
| C04 | C03 | C02 | 119.2° | 120.1° |
| C04 | C03 | H2 | 120.4° | 120.0° |
| C05 | C06 | C01 | 121.4° | 119.9° |
| C06 | C05 | H3 | 120.4° | 120.0° |
| C05 | C06 | H4 | 119.3° | 120.1° |
| C03 | C02 | C01 | 121.4° | 119.9° |
| C03 | C02 | H1 | 119.3° | 120.0° |
| C02 | C03 | H2 | 120.4° | 119.9° |
| C06 | C01 | C02 | 117.7° | 119.8° |
| C06 | C01 | C07 | 120.8° | 120.1° |
| C01 | C06 | H4 | 119.3° | 120.0° |
| C02 | C01 | C07 | 121.4° | 120.1° |
| C01 | C02 | H1 | 119.3° | 120.1° |
| C01 | C07 | C12 | 118.7° | 120.1° |
| C01 | C07 | C08 | 122.4° | 120.1° |
| C07 | C12 | C11 | 120.9° | 119.9° |
| C12 | C07 | C08 | 118.9° | 119.8° |
| C07 | C12 | H7 | 119.5° | 120.0° |
| C12 | C11 | C10 | 119.1° | 120.1° |
| C12 | C11 | H6 | 120.5° | 119.9° |
| C11 | C12 | H7 | 119.6° | 120.1° |
| C07 | C08 | C13 | 121.7° | 120.1° |
| C07 | C08 | C09 | 119.8° | 119.9° |
| C11 | C10 | C09 | 121.5° | 120.2° |
| C11 | C10 | CL2 | 119.5° | 119.9° |
| C10 | C11 | H6 | 120.4° | 119.9° |
| C13 | C08 | C09 | 118.2° | 120.1° |
| C08 | C13 | O01 | 112.6° | 109.5° |
| C08 | C13 | H8 | 108.7° | 109.5° |
| C08 | C13 | H9 | 108.7° | 109.4° |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C08 | C09 | H5 | 120.1° | 119.9° |
| C09 | C10 | CL2 | 118.9° | 119.9° |
| C10 | C09 | H5 | 120.1° | 120.0° |
| C13 | O01 | C14 | 101.6° | 114.0° |
| O01 | C13 | H8 | 108.7° | 109.5° |
| O01 | C13 | H9 | 108.7° | 109.4° |
| O01 | C14 | C15 | 120.5° | 109.4° |
| O01 | C14 | H10 | 106.6° | 109.5° |
| O01 | C14 | H11 | 106.6° | 109.5° |
| C14 | C15 | C16 | 168.6° | 180.0° |
| C15 | C14 | H10 | 106.6° | 109.5° |
| C15 | C14 | H11 | 106.7° | 109.4° |
| C15 | C16 | C17 | 160.0° | 180.0° |
| C16 | C17 | N01 | 124.4° | 109.5° |
| C16 | C17 | H12 | 105.6° | 109.5° |
| C16 | C17 | H17 | 105.6° | 109.5° |
| C17 | N01 | C18 | 120.9° | 111.0° |
| N01 | C17 | H12 | 105.6° | 109.5° |
| C17 | N01 | H16 | 106.6° | 111.0° |
| N01 | C17 | H17 | 105.6° | 109.5° |
| N01 | C18 | H13 | 109.5° | 109.4° |
| N01 | C18 | H14 | 109.5° | 109.5° |
| N01 | C18 | H15 | 109.4° | 109.5° |
| C18 | N01 | H16 | 106.5° | 111.0° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C17 | H17 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C04 | C05 | C03 | 179.6° | 179.7° |
| CL1 | C04 | C05 | C06 | 178.1° | 180.0° |
| CL1 | C04 | C03 | C02 | 179.0° | 179.7° |
| CL1 | C04 | C03 | H2 | 1.0° | 0.3° |
| CL1 | C04 | C05 | H3 | 1.9° | 0.3° |
| C04 | C05 | C06 | H3 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C06 | C01 | 0.3° | 0.6° |
| C05 | C04 | C03 | H2 | 179.4° | 180.0° |
| C04 | C05 | C06 | H4 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 1.5° | 0.3° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 1.5° | 0.0° |
| C04 | C03 | C02 | H1 | 178.5° | 180.0° |
| C03 | C04 | C05 | H3 | 178.5° | 180.0° |
| C05 | C06 | C01 | H4 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 1.6° | 0.6° |
| C05 | C06 | C01 | C07 | 174.3° | 179.7° |
| C03 | C02 | C01 | C06 | 2.5° | 0.3° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | C07 | 173.4° | 180.0° |
| C06 | C01 | C02 | C07 | 175.9° | 179.7° |
| C06 | C01 | C07 | C12 | 51.0° | 129.4° |
| C06 | C01 | C07 | C08 | 127.7° | 50.2° |
| C06 | C01 | C02 | H1 | 177.4° | 179.7° |
| C01 | C06 | C05 | H3 | 179.7° | 179.7° |
| C02 | C01 | C07 | C12 | 133.2° | 50.3° |
| C02 | C01 | C07 | C08 | 48.1° | 130.0° |
| C01 | C02 | C03 | H2 | 178.5° | 180.0° |
| C02 | C01 | C06 | H4 | 178.4° | 180.0° |
| C01 | C07 | C12 | C08 | 178.7° | 179.6° |
| C01 | C07 | C12 | C11 | 179.1° | 179.7° |
| C01 | C07 | C08 | C13 | 8.9° | 0.1° |
| C01 | C07 | C08 | C09 | 177.1° | 180.0° |
| C07 | C01 | C02 | H1 | 6.7° | 0.0° |
| C07 | C01 | C06 | H4 | 5.7° | 0.3° |
| C01 | C07 | C12 | H7 | 0.9° | 0.1° |
| C07 | C12 | C11 | H7 | 180.0° | 179.6° |
| C07 | C12 | C11 | C10 | 0.8° | 0.6° |
| C12 | C07 | C08 | C13 | 172.4° | 179.7° |
| C12 | C07 | C08 | C09 | 1.6° | 0.4° |
| C07 | C12 | C11 | H6 | 179.1° | 179.7° |
| C11 | C12 | C07 | C08 | 0.4° | 0.7° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | C09 | 0.6° | 0.3° |
| C12 | C11 | C10 | CL2 | 175.2° | 179.7° |
| C07 | C08 | C13 | C09 | 174.1° | 179.9° |
| C07 | C08 | C09 | C10 | 3.1° | 0.1° |
| C07 | C08 | C13 | O01 | 115.7° | 180.0° |
| C07 | C08 | C09 | H5 | 176.9° | 180.0° |
| C08 | C07 | C12 | H7 | 179.6° | 179.7° |
| C07 | C08 | C13 | H8 | 4.8° | 59.9° |
| C07 | C08 | C13 | H9 | 123.9° | 60.1° |
| C11 | C10 | C09 | C08 | 2.6° | 0.0° |
| C11 | C10 | C09 | CL2 | 175.9° | 180.0° |
| C11 | C10 | C09 | H5 | 177.4° | 180.0° |
| C10 | C11 | C12 | H7 | 179.2° | 179.8° |
| C13 | C08 | C09 | C10 | 171.2° | 179.9° |
| C08 | C13 | O01 | H8 | 120.5° | 120.0° |
| C08 | C13 | O01 | H9 | 120.5° | 120.0° |
| C08 | C13 | O01 | C14 | 150.9° | 180.0° |
| C13 | C08 | C09 | H5 | 8.8° | 0.1° |
| C08 | C13 | H8 | H9 | 118.6° | 120.0° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | CL2 | 173.2° | 180.0° |
| C09 | C08 | C13 | O01 | 70.2° | 0.1° |
| C09 | C08 | C13 | H8 | 169.3° | 120.0° |
| C09 | C08 | C13 | H9 | 50.3° | 120.0° |
| C09 | C10 | C11 | H6 | 179.4° | 180.0° |
| CL2 | C10 | C09 | H5 | 6.8° | 0.0° |
| CL2 | C10 | C11 | H6 | 4.8° | 0.0° |
| C13 | O01 | C14 | C15 | 177.4° | 180.0° |
| O01 | C13 | H8 | H9 | 118.5° | 120.0° |
| C13 | O01 | C14 | H10 | 61.1° | 60.0° |
| C13 | O01 | C14 | H11 | 55.8° | 60.0° |
| O01 | C14 | C15 | H10 | 121.5° | 120.0° |
| O01 | C14 | C15 | H11 | 121.6° | 120.0° |
| O01 | C14 | C15 | C16 | 144.6° | 84.2° |
| C14 | O01 | C13 | H8 | 30.5° | 60.0° |
| C14 | O01 | C13 | H9 | 88.6° | 60.0° |
| O01 | C14 | H10 | H11 | 115.0° | 120.0° |
| C14 | C15 | C16 | C17 | 30.0° | 81.0° |
| C15 | C14 | H10 | H11 | 115.0° | 120.0° |
| C15 | C16 | C17 | N01 | 6.4° | 14.9° |
| C16 | C15 | C14 | H10 | 93.9° | 35.8° |
| C16 | C15 | C14 | H11 | 23.0° | 155.9° |
| C15 | C16 | C17 | H12 | 128.5° | 105.1° |
| C15 | C16 | C17 | H17 | 115.6° | 134.9° |
| C16 | C17 | N01 | H12 | 122.0° | 120.0° |
| C16 | C17 | N01 | H17 | 122.0° | 120.0° |
| C16 | C17 | N01 | C18 | 179.8° | 180.0° |
| C16 | C17 | H12 | H17 | 113.3° | 120.0° |
| C16 | C17 | N01 | H16 | 58.7° | 56.1° |
| C17 | N01 | C18 | H16 | 121.6° | 123.9° |
| N01 | C17 | H12 | H17 | 113.3° | 120.0° |
| C17 | N01 | C18 | H13 | 180.0° | 180.0° |
| C17 | N01 | C18 | H14 | 60.0° | 60.0° |
| C17 | N01 | C18 | H15 | 60.0° | 60.0° |
| C18 | N01 | C17 | H12 | 57.7° | 60.0° |
| N01 | C18 | H13 | H14 | 120.0° | 120.0° |
| N01 | C18 | H13 | H15 | 120.0° | 120.0° |
| N01 | C18 | H14 | H15 | 120.0° | 120.0° |
| C18 | N01 | C17 | H17 | 58.2° | 60.0° |
| H1 | C02 | C03 | H2 | 1.5° | 0.0° |
| H3 | C05 | C06 | H4 | 0.3° | 0.3° |
| H6 | C11 | C12 | H7 | 0.9° | 0.1° |
| H12 | C17 | N01 | H16 | 179.3° | 176.1° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H13 | C18 | N01 | H16 | 58.4° | 56.1° |
| H14 | C18 | N01 | H16 | 178.4° | 176.1° |
| H15 | C18 | N01 | H16 | 61.6° | 63.9° |
| H16 | N01 | C17 | H17 | 63.4° | 63.9° |
