D4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.44Å | |
| C04 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C03 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C08 | C15 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | N16 | sing | 1.48Å | 1.34Å | |
| C15 | C19 | sing | 1.55Å | 1.62Å | |
| N16 | C17 | sing | 1.47Å | 1.56Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.55Å | 1.35Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.8° | 117.0° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.4° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| C05 | C04 | C03 | 118.7° | 120.0° |
| C04 | C05 | C06 | 119.5° | 120.0° |
| C05 | C04 | H9 | 120.7° | 120.0° |
| C04 | C05 | H10 | 120.3° | 120.0° |
| C04 | C03 | O02 | 121.8° | 120.1° |
| C04 | C03 | C20 | 121.9° | 119.9° |
| C03 | C04 | H9 | 120.6° | 120.0° |
| C05 | C06 | C07 | 120.3° | 120.1° |
| C06 | C05 | H10 | 120.2° | 120.0° |
| C05 | C06 | H11 | 119.9° | 119.9° |
| O02 | C03 | C20 | 116.4° | 120.0° |
| C03 | C20 | C07 | 119.4° | 120.0° |
| C03 | C20 | H20 | 120.3° | 120.0° |
| C06 | C07 | C20 | 120.3° | 120.1° |
| C06 | C07 | C08 | 122.9° | 119.9° |
| C07 | C06 | H11 | 119.9° | 120.0° |
| C20 | C07 | C08 | 116.8° | 120.0° |
| C07 | C20 | H20 | 120.3° | 120.0° |
| C07 | C08 | C09 | 107.2° | 109.4° |
| C07 | C08 | C15 | 109.7° | 109.5° |
| C07 | C08 | H12 | 108.0° | 109.5° |
| C13 | C14 | C09 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| C14 | C13 | H3 | 119.6° | 120.0° |
| C14 | C09 | C08 | 122.0° | 120.0° |
| C14 | C09 | C10 | 118.9° | 120.0° |
| C09 | C14 | H1 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H3 | 119.6° | 119.9° |
| C13 | C12 | H5 | 120.1° | 120.0° |
| C09 | C08 | C15 | 115.8° | 109.5° |
| C08 | C09 | C10 | 119.1° | 120.0° |
| C09 | C08 | H12 | 107.8° | 109.4° |
| C08 | C15 | N16 | 112.7° | 110.4° |
| C08 | C15 | C19 | 107.3° | 110.3° |
| C15 | C08 | H12 | 108.1° | 109.5° |
| C08 | C15 | H13 | 110.2° | 110.3° |
| C09 | C10 | C11 | 121.6° | 120.0° |
| C09 | C10 | H2 | 119.2° | 120.0° |
| C12 | C11 | C10 | 119.2° | 120.0° |
| C12 | C11 | H4 | 120.4° | 120.0° |
| C11 | C12 | H5 | 120.2° | 120.0° |
| N16 | C15 | C19 | 104.0° | 104.8° |
| C15 | N16 | C17 | 108.6° | 108.6° |
| N16 | C15 | H13 | 113.2° | 110.4° |
| C15 | N16 | H21 | 109.7° | 111.0° |
| C15 | C19 | C18 | 105.4° | 101.7° |
| C19 | C15 | H13 | 109.0° | 110.5° |
| C15 | C19 | H18 | 110.5° | 111.0° |
| C15 | C19 | H19 | 110.5° | 111.0° |
| N16 | C17 | C18 | 104.0° | 107.2° |
| N16 | C17 | H14 | 110.8° | 109.9° |
| N16 | C17 | H15 | 110.8° | 110.0° |
| C17 | N16 | H21 | 109.7° | 111.0° |
| C11 | C10 | H2 | 119.2° | 120.0° |
| C10 | C11 | H4 | 120.4° | 120.0° |
| C19 | C18 | C17 | 107.4° | 103.0° |
| C19 | C18 | H16 | 110.0° | 110.7° |
| C19 | C18 | H17 | 110.0° | 110.9° |
| C18 | C19 | H18 | 110.5° | 111.0° |
| C18 | C19 | H19 | 110.5° | 111.0° |
| C18 | C17 | H14 | 110.8° | 109.9° |
| C18 | C17 | H15 | 110.8° | 109.9° |
| C17 | C18 | H16 | 110.0° | 110.7° |
| C17 | C18 | H17 | 110.0° | 110.7° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.9° |
| H16 | C18 | H17 | 109.4° | 110.7° |
| H18 | C19 | H19 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 17.4° | 0.3° |
| C01 | O02 | C03 | C20 | 163.5° | 179.9° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C05 | C04 | C03 | H9 | 180.0° | 180.0° |
| C04 | C05 | C06 | H10 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 179.6° | 179.7° |
| C05 | C04 | C03 | C20 | 0.6° | 0.0° |
| C04 | C05 | C06 | C07 | 1.0° | 0.0° |
| C04 | C05 | C06 | H11 | 179.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C04 | C03 | O02 | C20 | 179.0° | 179.8° |
| C04 | C03 | C20 | C07 | 0.3° | 0.1° |
| C03 | C04 | C05 | H10 | 179.1° | 180.0° |
| C04 | C03 | C20 | H20 | 179.7° | 179.9° |
| C05 | C06 | C07 | H11 | 180.0° | 180.0° |
| C05 | C06 | C07 | C20 | 0.6° | 0.0° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| C06 | C05 | C04 | H9 | 179.1° | 180.0° |
| O02 | C03 | C20 | C07 | 179.3° | 179.7° |
| C03 | O02 | C01 | H6 | 180.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 180.0° |
| O02 | C03 | C04 | H9 | 0.4° | 0.3° |
| O02 | C03 | C20 | H20 | 0.7° | 0.2° |
| C03 | C20 | C07 | C06 | 0.3° | 0.1° |
| C03 | C20 | C07 | H20 | 180.0° | 179.9° |
| C03 | C20 | C07 | C08 | 179.4° | 180.0° |
| C20 | C03 | C04 | H9 | 179.4° | 179.9° |
| C06 | C07 | C20 | C08 | 179.7° | 180.0° |
| C06 | C07 | C08 | C09 | 45.2° | 68.0° |
| C06 | C07 | C08 | C15 | 81.3° | 52.0° |
| C07 | C06 | C05 | H10 | 179.0° | 180.0° |
| C06 | C07 | C08 | H12 | 161.1° | 172.1° |
| C06 | C07 | C20 | H20 | 179.7° | 179.9° |
| C20 | C07 | C08 | C09 | 135.1° | 112.1° |
| C20 | C07 | C08 | C15 | 98.4° | 127.9° |
| C20 | C07 | C06 | H11 | 179.3° | 180.0° |
| C20 | C07 | C08 | H12 | 19.2° | 7.9° |
| C07 | C08 | C09 | C14 | 87.0° | 67.9° |
| C07 | C08 | C09 | C15 | 122.8° | 120.0° |
| C07 | C08 | C09 | H12 | 116.1° | 120.0° |
| C07 | C08 | C15 | H12 | 117.5° | 120.0° |
| C07 | C08 | C09 | C10 | 92.5° | 112.1° |
| C07 | C08 | C15 | N16 | 64.1° | 61.5° |
| C07 | C08 | C15 | C19 | 178.0° | 176.8° |
| C08 | C07 | C06 | H11 | 1.0° | 0.0° |
| C07 | C08 | C15 | H13 | 63.4° | 60.8° |
| C08 | C07 | C20 | H20 | 0.6° | 0.1° |
| C13 | C14 | C09 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C09 | C08 | 179.7° | 180.0° |
| C13 | C14 | C09 | C10 | 0.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H5 | 179.5° | 180.0° |
| C09 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C09 | C08 | C10 | 179.5° | 180.0° |
| C14 | C09 | C08 | C15 | 35.8° | 52.1° |
| C14 | C09 | C10 | C11 | 0.2° | 0.0° |
| C14 | C09 | C10 | H2 | 179.8° | 180.0° |
| C09 | C14 | C13 | H3 | 179.8° | 180.0° |
| C14 | C09 | C08 | H12 | 156.9° | 172.2° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | H1 | 179.8° | 179.8° |
| C13 | C12 | C11 | H4 | 179.6° | 179.9° |
| C09 | C08 | C15 | H12 | 121.0° | 120.0° |
| C09 | C08 | C15 | N16 | 174.4° | 178.6° |
| C09 | C08 | C15 | C19 | 60.5° | 63.2° |
| C08 | C09 | C10 | C11 | 179.8° | 179.9° |
| C08 | C09 | C14 | H1 | 0.3° | 0.3° |
| C08 | C09 | C10 | H2 | 0.2° | 0.0° |
| C09 | C08 | C15 | H13 | 58.1° | 59.2° |
| C15 | C08 | C09 | C10 | 144.7° | 127.9° |
| C08 | C15 | N16 | C19 | 115.9° | 118.8° |
| C08 | C15 | N16 | H13 | 126.0° | 122.2° |
| C08 | C15 | C19 | H13 | 119.4° | 122.3° |
| C08 | C15 | N16 | C17 | 92.2° | 142.9° |
| C08 | C15 | C19 | C18 | 85.7° | 155.9° |
| C08 | C15 | C19 | H18 | 154.9° | 86.0° |
| C08 | C15 | C19 | H19 | 33.6° | 37.8° |
| C08 | C15 | N16 | H21 | 27.6° | 20.6° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C11 | H2 | 180.0° | 179.9° |
| C10 | C09 | C14 | H1 | 179.9° | 179.7° |
| C09 | C10 | C11 | H4 | 179.9° | 179.9° |
| C10 | C09 | C08 | H12 | 23.6° | 7.8° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | H2 | 179.9° | 180.0° |
| C11 | C12 | C13 | H3 | 179.5° | 180.0° |
| N16 | C15 | C19 | H13 | 121.0° | 118.9° |
| C15 | N16 | C17 | H21 | 119.8° | 122.2° |
| N16 | C15 | C19 | C18 | 33.9° | 37.1° |
| C15 | N16 | C17 | C18 | 8.3° | 1.0° |
| N16 | C15 | C08 | H12 | 53.4° | 58.5° |
| C15 | N16 | C17 | H14 | 110.8° | 118.4° |
| C15 | N16 | C17 | H15 | 127.4° | 120.5° |
| N16 | C15 | C19 | H18 | 85.5° | 155.2° |
| N16 | C15 | C19 | H19 | 153.2° | 81.0° |
| C19 | C15 | N16 | C17 | 23.7° | 24.1° |
| C15 | C19 | C18 | H18 | 119.4° | 118.1° |
| C15 | C19 | C18 | H19 | 119.3° | 118.2° |
| C15 | C19 | C18 | C17 | 28.1° | 35.7° |
| C19 | C15 | C08 | H12 | 60.5° | 56.8° |
| C15 | C19 | C18 | H16 | 147.8° | 154.0° |
| C15 | C19 | C18 | H17 | 91.6° | 82.8° |
| C15 | C19 | H18 | H19 | 121.9° | 123.9° |
| C19 | C15 | N16 | H21 | 143.5° | 98.2° |
| N16 | C17 | C18 | C19 | 14.5° | 22.3° |
| N16 | C17 | C18 | H14 | 119.1° | 119.4° |
| N16 | C17 | C18 | H15 | 119.1° | 119.5° |
| C17 | N16 | C15 | H13 | 141.8° | 94.9° |
| N16 | C17 | H14 | H15 | 122.5° | 121.2° |
| N16 | C17 | C18 | H16 | 134.2° | 140.6° |
| N16 | C17 | C18 | H17 | 105.2° | 96.3° |
| C10 | C11 | C12 | H5 | 179.6° | 180.0° |
| C19 | C18 | C17 | H16 | 119.7° | 118.3° |
| C19 | C18 | C17 | H17 | 119.7° | 118.6° |
| C18 | C19 | C15 | H13 | 154.9° | 81.8° |
| C19 | C18 | C17 | H14 | 133.7° | 141.7° |
| C19 | C18 | C17 | H15 | 104.6° | 97.3° |
| C19 | C18 | H16 | H17 | 120.9° | 123.4° |
| C18 | C19 | H18 | H19 | 121.9° | 123.8° |
| C18 | C17 | H14 | H15 | 122.5° | 121.0° |
| C17 | C18 | H16 | H17 | 120.9° | 123.1° |
| C17 | C18 | C19 | H18 | 91.3° | 153.8° |
| C17 | C18 | C19 | H19 | 147.4° | 82.5° |
| C18 | C17 | N16 | H21 | 128.1° | 121.2° |
| H1 | C14 | C13 | H3 | 0.2° | 0.3° |
| H2 | C10 | C11 | H4 | 0.1° | 0.1° |
| H3 | C13 | C12 | H5 | 0.5° | 0.0° |
| H4 | C11 | C12 | H5 | 0.4° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C04 | C05 | H10 | 0.9° | 0.0° |
| H10 | C05 | C06 | H11 | 1.0° | 0.1° |
| H12 | C08 | C15 | H13 | 179.1° | 179.2° |
| H13 | C15 | C19 | H18 | 35.5° | 36.2° |
| H13 | C15 | C19 | H19 | 85.8° | 160.0° |
| H13 | C15 | N16 | H21 | 98.4° | 142.9° |
| H14 | C17 | C18 | H16 | 106.6° | 100.0° |
| H14 | C17 | C18 | H17 | 14.0° | 23.1° |
| H14 | C17 | N16 | H21 | 9.0° | 119.3° |
| H15 | C17 | C18 | H16 | 15.1° | 21.1° |
| H15 | C17 | C18 | H17 | 135.7° | 144.2° |
| H15 | C17 | N16 | H21 | 112.7° | 1.8° |
| H16 | C18 | C19 | H18 | 28.4° | 87.9° |
| H16 | C18 | C19 | H19 | 92.9° | 35.8° |
| H17 | C18 | C19 | H18 | 149.0° | 35.4° |
| H17 | C18 | C19 | H19 | 27.7° | 159.1° |
