DKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C11 | sing | 1.74Å | 1.73Å | |
| C11 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.46Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| N16 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| N16 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | C13 | sing | 1.51Å | 1.52Å | |
| C05 | O04 | sing | 1.43Å | 1.42Å | |
| C15 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | N24 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| O04 | C03 | sing | 1.43Å | 1.40Å | |
| C23 | N24 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C20 | O22 | doub | 1.21Å | 1.26Å | |
| C20 | O21 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å | |
| O21 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.0° | 120.0° |
| C10 | C09 | C08 | 119.3° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H12 | 120.4° | 120.0° |
| C10 | C11 | CL1 | 118.2° | 120.0° |
| C10 | C11 | C06 | 121.7° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.0° | 120.0° |
| C09 | C08 | H11 | 120.0° | 119.9° |
| C08 | C09 | H12 | 120.3° | 120.0° |
| CL1 | C11 | C06 | 120.1° | 120.0° |
| C11 | C06 | C07 | 117.2° | 120.0° |
| C11 | C06 | C05 | 122.3° | 120.0° |
| C08 | C07 | C06 | 121.8° | 120.1° |
| C08 | C07 | H10 | 119.1° | 119.9° |
| C07 | C08 | H11 | 120.0° | 120.0° |
| C07 | C06 | C05 | 120.5° | 120.0° |
| C06 | C07 | H10 | 119.1° | 120.0° |
| C06 | C05 | C13 | 110.5° | 109.5° |
| C06 | C05 | O04 | 105.9° | 109.5° |
| C06 | C05 | H9 | 111.2° | 109.5° |
| C15 | C14 | C13 | 107.1° | 107.0° |
| C14 | C15 | N16 | 132.2° | 133.7° |
| C14 | C15 | C23 | 106.5° | 105.8° |
| C15 | C14 | H13 | 126.5° | 126.5° |
| C14 | C13 | C05 | 126.9° | 125.0° |
| C14 | C13 | N24 | 109.2° | 109.9° |
| C13 | C14 | H13 | 126.5° | 126.5° |
| C15 | N16 | C17 | 118.1° | 121.8° |
| N16 | C15 | C23 | 121.3° | 120.5° |
| N16 | C17 | C18 | 124.3° | 121.5° |
| N16 | C17 | H14 | 117.9° | 119.2° |
| C13 | C05 | O04 | 105.0° | 109.5° |
| C05 | C13 | N24 | 123.9° | 125.1° |
| C13 | C05 | H9 | 111.2° | 109.5° |
| C05 | O04 | C03 | 116.0° | 114.0° |
| O04 | C05 | H9 | 112.7° | 109.5° |
| C15 | C23 | N24 | 108.7° | 107.4° |
| C15 | C23 | C19 | 120.6° | 118.8° |
| C13 | N24 | C23 | 108.5° | 109.9° |
| C13 | N24 | H16 | 125.7° | 125.0° |
| C17 | C18 | C19 | 118.9° | 119.5° |
| C18 | C17 | H14 | 117.8° | 119.3° |
| C17 | C18 | H15 | 120.5° | 120.2° |
| O04 | C03 | C02 | 109.6° | 109.4° |
| O04 | C03 | H7 | 109.4° | 109.5° |
| O04 | C03 | H8 | 109.4° | 109.5° |
| N24 | C23 | C19 | 130.7° | 133.8° |
| C23 | N24 | H16 | 125.8° | 125.0° |
| C23 | C19 | C18 | 116.8° | 117.9° |
| C23 | C19 | C20 | 120.9° | 121.1° |
| C03 | C02 | C01 | 112.3° | 109.4° |
| C03 | C02 | H5 | 108.8° | 109.5° |
| C03 | C02 | H6 | 108.8° | 109.5° |
| C02 | C03 | H7 | 109.4° | 109.5° |
| C02 | C03 | H8 | 109.4° | 109.5° |
| C18 | C19 | C20 | 122.3° | 121.0° |
| C19 | C18 | H15 | 120.6° | 120.3° |
| C19 | C20 | O22 | 119.6° | 120.0° |
| C19 | C20 | O21 | 119.9° | 120.0° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C01 | C02 | H5 | 108.8° | 109.4° |
| C01 | C02 | H6 | 108.8° | 109.5° |
| O22 | C20 | O21 | 120.5° | 120.0° |
| C20 | O21 | H17 | 109.5° | 117.0° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C09 | C10 | C11 | CL1 | 180.0° | 180.0° |
| C09 | C10 | C11 | C06 | 0.2° | 0.1° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H11 | 179.9° | 180.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C10 | C11 | CL1 | C06 | 179.8° | 179.9° |
| C10 | C11 | C06 | C07 | 0.3° | 0.1° |
| C10 | C11 | C06 | C05 | 179.7° | 180.0° |
| C11 | C10 | C09 | H12 | 179.9° | 179.9° |
| C09 | C08 | C07 | H11 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.3° | 0.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.8° |
| C09 | C08 | C07 | H10 | 179.7° | 179.9° |
| CL1 | C11 | C06 | C07 | 179.8° | 180.0° |
| CL1 | C11 | C06 | C05 | 0.5° | 0.1° |
| CL1 | C11 | C10 | H1 | 0.0° | 0.2° |
| C11 | C06 | C07 | C08 | 0.4° | 0.0° |
| C11 | C06 | C07 | C05 | 179.4° | 179.9° |
| C11 | C06 | C05 | C13 | 104.1° | 85.0° |
| C11 | C06 | C05 | O04 | 142.7° | 155.0° |
| C06 | C11 | C10 | H1 | 179.8° | 179.7° |
| C11 | C06 | C05 | H9 | 19.9° | 34.9° |
| C11 | C06 | C07 | H10 | 179.6° | 180.0° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C09 | H12 | 179.9° | 180.0° |
| C07 | C06 | C05 | C13 | 76.6° | 95.0° |
| C07 | C06 | C05 | O04 | 36.6° | 25.0° |
| C07 | C06 | C05 | H9 | 159.4° | 145.0° |
| C06 | C07 | C08 | H11 | 179.7° | 180.0° |
| C06 | C05 | C13 | C14 | 28.4° | 84.7° |
| C06 | C05 | C13 | O04 | 113.7° | 120.0° |
| C06 | C05 | C13 | H9 | 124.0° | 120.0° |
| C06 | C05 | O04 | H9 | 121.8° | 120.0° |
| C06 | C05 | C13 | N24 | 150.9° | 95.0° |
| C06 | C05 | O04 | C03 | 109.8° | 90.0° |
| C05 | C06 | C07 | H10 | 0.2° | 0.1° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | N16 | C23 | 180.0° | 179.9° |
| C14 | C15 | N16 | C17 | 180.0° | 180.0° |
| C15 | C14 | C13 | C05 | 179.5° | 180.0° |
| C15 | C14 | C13 | N24 | 0.1° | 0.3° |
| C14 | C15 | C23 | N24 | 0.0° | 0.2° |
| C14 | C15 | C23 | C19 | 179.9° | 180.0° |
| C13 | C14 | C15 | N16 | 179.9° | 180.0° |
| C14 | C13 | C05 | N24 | 179.3° | 179.7° |
| C14 | C13 | C05 | O04 | 142.1° | 35.3° |
| C13 | C14 | C15 | C23 | 0.1° | 0.0° |
| C14 | C13 | N24 | C23 | 0.2° | 0.4° |
| C14 | C13 | C05 | H9 | 95.7° | 155.3° |
| C14 | C13 | N24 | H16 | 179.9° | 179.8° |
| C15 | N16 | C17 | C18 | 0.1° | 0.1° |
| N16 | C15 | C23 | N24 | 180.0° | 179.7° |
| N16 | C15 | C23 | C19 | 0.0° | 0.0° |
| N16 | C15 | C14 | H13 | 0.0° | 0.1° |
| C15 | N16 | C17 | H14 | 179.9° | 180.0° |
| C17 | N16 | C15 | C23 | 0.0° | 0.1° |
| N16 | C17 | C18 | H14 | 180.0° | 179.9° |
| N16 | C17 | C18 | C19 | 0.1° | 0.0° |
| N16 | C17 | C18 | H15 | 179.9° | 179.9° |
| C13 | C05 | O04 | H9 | 121.2° | 120.0° |
| C13 | C05 | O04 | C03 | 133.3° | 150.0° |
| C05 | C13 | N24 | C23 | 179.5° | 179.8° |
| C05 | C13 | C14 | H13 | 0.5° | 0.0° |
| C05 | C13 | N24 | H16 | 0.5° | 0.0° |
| O04 | C05 | C13 | N24 | 37.1° | 145.0° |
| C05 | O04 | C03 | C02 | 161.0° | 180.0° |
| C05 | O04 | C03 | H7 | 41.0° | 60.0° |
| C05 | O04 | C03 | H8 | 79.0° | 60.0° |
| C15 | C23 | N24 | C13 | 0.1° | 0.4° |
| C15 | C23 | N24 | C19 | 180.0° | 179.6° |
| C15 | C23 | C19 | C18 | 0.0° | 0.0° |
| C15 | C23 | C19 | C20 | 179.9° | 179.9° |
| C23 | C15 | C14 | H13 | 180.0° | 180.0° |
| C15 | C23 | N24 | H16 | 179.9° | 179.8° |
| C13 | N24 | C23 | H16 | 180.0° | 179.8° |
| C13 | N24 | C23 | C19 | 179.9° | 179.9° |
| N24 | C13 | C05 | H9 | 85.1° | 24.9° |
| N24 | C13 | C14 | H13 | 179.9° | 179.8° |
| C17 | C18 | C19 | C23 | 0.1° | 0.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 180.0° | 179.9° |
| O04 | C03 | C02 | H7 | 120.0° | 119.9° |
| O04 | C03 | C02 | H8 | 120.0° | 120.0° |
| O04 | C03 | C02 | C01 | 146.6° | 180.0° |
| O04 | C03 | C02 | H5 | 26.2° | 60.1° |
| O04 | C03 | C02 | H6 | 93.0° | 60.0° |
| O04 | C03 | H7 | H8 | 119.9° | 120.0° |
| C03 | O04 | C05 | H9 | 12.0° | 30.0° |
| N24 | C23 | C19 | C18 | 180.0° | 179.7° |
| N24 | C23 | C19 | C20 | 0.0° | 0.4° |
| C23 | C19 | C18 | C20 | 180.0° | 179.9° |
| C23 | C19 | C20 | O22 | 12.8° | 0.2° |
| C23 | C19 | C20 | O21 | 166.9° | 179.9° |
| C23 | C19 | C18 | H15 | 179.9° | 179.9° |
| C19 | C23 | N24 | H16 | 0.1° | 0.1° |
| C03 | C02 | C01 | H5 | 120.4° | 120.0° |
| C03 | C02 | C01 | H6 | 120.4° | 119.9° |
| C03 | C02 | C01 | H2 | 180.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | C01 | H4 | 60.0° | 60.0° |
| C03 | C02 | H5 | H6 | 118.7° | 120.1° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C18 | C19 | C20 | O22 | 167.2° | 179.9° |
| C18 | C19 | C20 | O21 | 13.0° | 0.0° |
| C19 | C18 | C17 | H14 | 179.9° | 180.0° |
| C19 | C20 | O22 | O21 | 179.8° | 179.9° |
| C20 | C19 | C18 | H15 | 0.0° | 0.0° |
| C19 | C20 | O21 | H17 | 179.7° | 179.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | H5 | H6 | 118.7° | 120.0° |
| C01 | C02 | C03 | H7 | 93.4° | 60.0° |
| C01 | C02 | C03 | H8 | 26.6° | 60.0° |
| O22 | C20 | O21 | H17 | 0.0° | 0.0° |
| H1 | C10 | C09 | H12 | 0.0° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 119.9° |
| H2 | C01 | C02 | H5 | 59.6° | 180.0° |
| H2 | C01 | C02 | H6 | 59.6° | 60.0° |
| H3 | C01 | C02 | H5 | 179.6° | 60.0° |
| H3 | C01 | C02 | H6 | 60.4° | 60.0° |
| H4 | C01 | C02 | H5 | 60.4° | 60.0° |
| H4 | C01 | C02 | H6 | 179.6° | 179.9° |
| H5 | C02 | C03 | H7 | 146.2° | 180.0° |
| H5 | C02 | C03 | H8 | 93.8° | 60.0° |
| H6 | C02 | C03 | H7 | 27.0° | 59.9° |
| H6 | C02 | C03 | H8 | 147.0° | 179.9° |
| H10 | C07 | C08 | H11 | 0.3° | 0.0° |
| H11 | C08 | C09 | H12 | 0.1° | 0.1° |
| H14 | C17 | C18 | H15 | 0.1° | 0.1° |
