D3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | C19 | sing | 1.53Å | 1.58Å | |
| C09 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C06 | doub | 1.39Å | 1.46Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C06 | O05 | sing | 1.36Å | 1.41Å | |
| C19 | N20 | sing | 1.48Å | 1.35Å | |
| C19 | C23 | sing | 1.55Å | 1.56Å | |
| O05 | C04 | sing | 1.43Å | 1.41Å | |
| N20 | C21 | sing | 1.47Å | 1.61Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| C03 | O02 | sing | 1.43Å | 1.46Å | |
| C23 | C22 | sing | 1.55Å | 1.51Å | |
| C21 | C22 | sing | 1.54Å | 1.38Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| N20 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 121.0° | 120.0° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C17 | C16 | H15 | 119.5° | 120.0° |
| C16 | C17 | H16 | 120.3° | 120.0° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C16 | C15 | H14 | 120.3° | 120.0° |
| C15 | C16 | H15 | 119.5° | 120.0° |
| C17 | C18 | C13 | 120.0° | 120.0° |
| C18 | C17 | H16 | 120.3° | 120.0° |
| C17 | C18 | H17 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H1 | 120.0° | 120.0° |
| C14 | C15 | H14 | 120.3° | 120.0° |
| C18 | C13 | C14 | 120.2° | 120.0° |
| C18 | C13 | C12 | 121.2° | 120.0° |
| C13 | C18 | H17 | 120.0° | 120.0° |
| C14 | C13 | C12 | 118.7° | 120.0° |
| C13 | C14 | H1 | 120.0° | 120.0° |
| C13 | C12 | C11 | 111.5° | 109.5° |
| C13 | C12 | C19 | 109.8° | 109.4° |
| C13 | C12 | H3 | 107.3° | 109.5° |
| C09 | C10 | C11 | 121.6° | 120.0° |
| C10 | C09 | C08 | 117.4° | 120.1° |
| C09 | C10 | H2 | 119.2° | 120.0° |
| C10 | C09 | H13 | 121.3° | 119.9° |
| C10 | C11 | C12 | 124.4° | 120.0° |
| C10 | C11 | C06 | 119.2° | 120.0° |
| C11 | C10 | H2 | 119.2° | 120.0° |
| C11 | C12 | C19 | 113.6° | 109.5° |
| C12 | C11 | C06 | 116.3° | 120.0° |
| C11 | C12 | H3 | 107.7° | 109.5° |
| C12 | C19 | N20 | 110.1° | 110.4° |
| C12 | C19 | C23 | 110.6° | 110.4° |
| C19 | C12 | H3 | 106.7° | 109.4° |
| C12 | C19 | H18 | 110.0° | 110.3° |
| C09 | C08 | C07 | 121.7° | 120.1° |
| C09 | C08 | H12 | 119.2° | 119.9° |
| C08 | C09 | H13 | 121.3° | 120.0° |
| C11 | C06 | C07 | 120.4° | 119.9° |
| C11 | C06 | O05 | 114.0° | 120.1° |
| C08 | C07 | C06 | 119.6° | 120.0° |
| C08 | C07 | H11 | 120.2° | 120.0° |
| C07 | C08 | H12 | 119.2° | 120.0° |
| C07 | C06 | O05 | 125.6° | 120.1° |
| C06 | C07 | H11 | 120.2° | 120.0° |
| C06 | O05 | C04 | 121.9° | 117.0° |
| N20 | C19 | C23 | 102.2° | 104.8° |
| C19 | N20 | C21 | 110.0° | 108.6° |
| N20 | C19 | H18 | 113.6° | 110.4° |
| C19 | N20 | H25 | 109.3° | 111.0° |
| C19 | C23 | C22 | 102.7° | 101.7° |
| C23 | C19 | H18 | 110.2° | 110.5° |
| C19 | C23 | H23 | 111.2° | 111.0° |
| C19 | C23 | H24 | 111.1° | 111.0° |
| O05 | C04 | C03 | 105.9° | 109.5° |
| O05 | C04 | H9 | 110.4° | 109.5° |
| O05 | C04 | H10 | 110.3° | 109.5° |
| N20 | C21 | C22 | 103.6° | 107.2° |
| N20 | C21 | H19 | 110.9° | 109.9° |
| N20 | C21 | H20 | 111.0° | 110.0° |
| C21 | N20 | H25 | 109.4° | 111.0° |
| C01 | O02 | C03 | 114.5° | 114.0° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.4° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| C04 | C03 | O02 | 110.1° | 109.5° |
| C04 | C03 | H7 | 109.3° | 109.5° |
| C04 | C03 | H8 | 109.3° | 109.5° |
| C03 | C04 | H9 | 110.3° | 109.4° |
| C03 | C04 | H10 | 110.4° | 109.4° |
| O02 | C03 | H7 | 109.3° | 109.5° |
| O02 | C03 | H8 | 109.3° | 109.4° |
| C23 | C22 | C21 | 107.7° | 103.0° |
| C23 | C22 | H21 | 109.9° | 110.7° |
| C23 | C22 | H22 | 109.9° | 110.9° |
| C22 | C23 | H23 | 111.1° | 111.0° |
| C22 | C23 | H24 | 111.1° | 111.0° |
| C22 | C21 | H19 | 110.9° | 109.9° |
| C22 | C21 | H20 | 110.9° | 109.9° |
| C21 | C22 | H21 | 109.9° | 110.7° |
| C21 | C22 | H22 | 109.9° | 110.7° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.4° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.9° |
| H21 | C22 | H22 | 109.5° | 110.6° |
| H23 | C23 | H24 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 3.5° | 0.0° |
| C16 | C17 | C18 | C13 | 1.7° | 0.5° |
| C17 | C16 | C15 | H14 | 176.5° | 179.9° |
| C16 | C17 | C18 | H17 | 178.3° | 180.0° |
| C15 | C16 | C17 | C18 | 3.2° | 0.3° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 2.3° | 0.1° |
| C16 | C15 | C14 | H1 | 177.7° | 179.7° |
| C15 | C16 | C17 | H16 | 176.9° | 179.9° |
| C17 | C18 | C13 | H17 | 180.0° | 179.5° |
| C17 | C18 | C13 | C14 | 0.6° | 0.5° |
| C17 | C18 | C13 | C12 | 179.8° | 179.4° |
| C18 | C17 | C16 | H15 | 176.8° | 180.0° |
| C15 | C14 | C13 | C18 | 0.9° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 179.5° | 179.7° |
| C14 | C15 | C16 | H15 | 176.5° | 179.7° |
| C18 | C13 | C14 | C12 | 179.6° | 179.9° |
| C18 | C13 | C12 | C11 | 42.2° | 68.2° |
| C18 | C13 | C12 | C19 | 84.5° | 51.8° |
| C18 | C13 | C14 | H1 | 179.1° | 179.9° |
| C18 | C13 | C12 | H3 | 159.9° | 171.8° |
| C13 | C18 | C17 | H16 | 178.3° | 179.8° |
| C14 | C13 | C12 | C11 | 138.1° | 111.9° |
| C14 | C13 | C12 | C19 | 95.1° | 128.1° |
| C14 | C13 | C12 | H3 | 20.5° | 8.2° |
| C13 | C14 | C15 | H14 | 177.7° | 180.0° |
| C14 | C13 | C18 | H17 | 179.4° | 180.0° |
| C13 | C12 | C11 | C10 | 101.1° | 66.2° |
| C13 | C12 | C11 | C19 | 124.7° | 120.0° |
| C13 | C12 | C11 | H3 | 117.4° | 120.0° |
| C13 | C12 | C19 | H3 | 115.9° | 120.0° |
| C13 | C12 | C11 | C06 | 81.2° | 113.8° |
| C13 | C12 | C19 | N20 | 61.6° | 61.4° |
| C13 | C12 | C19 | C23 | 173.9° | 176.8° |
| C12 | C13 | C14 | H1 | 0.5° | 0.0° |
| C12 | C13 | C18 | H17 | 0.2° | 0.0° |
| C13 | C12 | C19 | H18 | 64.3° | 60.9° |
| C09 | C10 | C11 | H2 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 177.2° | 180.0° |
| C10 | C09 | C08 | H13 | 180.0° | 179.9° |
| C09 | C10 | C11 | C06 | 0.5° | 0.1° |
| C10 | C09 | C08 | C07 | 0.3° | 0.0° |
| C10 | C09 | C08 | H12 | 179.6° | 179.9° |
| C10 | C11 | C12 | C06 | 177.7° | 180.0° |
| C10 | C11 | C12 | C19 | 23.6° | 53.8° |
| C11 | C10 | C09 | C08 | 1.0° | 0.1° |
| C10 | C11 | C06 | C07 | 0.7° | 0.0° |
| C10 | C11 | C06 | O05 | 178.9° | 180.0° |
| C10 | C11 | C12 | H3 | 141.5° | 173.8° |
| C11 | C10 | C09 | H13 | 179.0° | 180.0° |
| C11 | C12 | C19 | H3 | 118.5° | 120.0° |
| C12 | C11 | C06 | C07 | 178.6° | 180.0° |
| C12 | C11 | C06 | O05 | 3.3° | 0.0° |
| C11 | C12 | C19 | N20 | 172.8° | 178.6° |
| C11 | C12 | C19 | C23 | 60.6° | 63.2° |
| C12 | C11 | C10 | H2 | 2.8° | 0.3° |
| C11 | C12 | C19 | H18 | 61.3° | 59.1° |
| C19 | C12 | C11 | C06 | 154.1° | 126.2° |
| C12 | C19 | N20 | C23 | 117.5° | 118.8° |
| C12 | C19 | N20 | H18 | 123.8° | 122.2° |
| C12 | C19 | C23 | H18 | 121.8° | 122.2° |
| C12 | C19 | N20 | C21 | 91.3° | 142.9° |
| C12 | C19 | C23 | C22 | 80.8° | 155.9° |
| C12 | C19 | C23 | H23 | 160.3° | 86.0° |
| C12 | C19 | C23 | H24 | 38.1° | 37.8° |
| C12 | C19 | N20 | H25 | 28.8° | 20.6° |
| C09 | C08 | C07 | H12 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.8° | 0.0° |
| C08 | C09 | C10 | H2 | 179.0° | 179.7° |
| C09 | C08 | C07 | H11 | 179.1° | 180.0° |
| C11 | C06 | C07 | C08 | 1.4° | 0.0° |
| C11 | C06 | C07 | O05 | 177.9° | 180.0° |
| C11 | C06 | O05 | C04 | 137.7° | 180.0° |
| C06 | C11 | C10 | H2 | 179.5° | 179.7° |
| C06 | C11 | C12 | H3 | 36.2° | 6.2° |
| C11 | C06 | C07 | H11 | 178.6° | 180.0° |
| C08 | C07 | C06 | H11 | 180.0° | 179.9° |
| C08 | C07 | C06 | O05 | 179.3° | 180.0° |
| C07 | C08 | C09 | H13 | 179.7° | 180.0° |
| C07 | C06 | O05 | C04 | 44.3° | 0.1° |
| C06 | C07 | C08 | H12 | 179.2° | 180.0° |
| C06 | O05 | C04 | C03 | 177.5° | 180.0° |
| C06 | O05 | C04 | H9 | 58.0° | 60.0° |
| C06 | O05 | C04 | H10 | 63.0° | 60.0° |
| O05 | C06 | C07 | H11 | 0.7° | 0.1° |
| N20 | C19 | C23 | H18 | 121.0° | 118.9° |
| C19 | N20 | C21 | H25 | 120.1° | 122.3° |
| N20 | C19 | C23 | C22 | 36.4° | 37.1° |
| C19 | N20 | C21 | C22 | 6.2° | 1.0° |
| N20 | C19 | C12 | H3 | 54.3° | 58.6° |
| C19 | N20 | C21 | H19 | 112.9° | 118.4° |
| C19 | N20 | C21 | H20 | 125.2° | 120.5° |
| N20 | C19 | C23 | H23 | 82.5° | 155.1° |
| N20 | C19 | C23 | H24 | 155.3° | 81.0° |
| C23 | C19 | N20 | C21 | 26.2° | 24.1° |
| C19 | C23 | C22 | H23 | 118.9° | 118.1° |
| C19 | C23 | C22 | H24 | 118.9° | 118.1° |
| C19 | C23 | C22 | C21 | 34.0° | 35.6° |
| C23 | C19 | C12 | H3 | 57.9° | 56.8° |
| C19 | C23 | C22 | H21 | 153.7° | 154.0° |
| C19 | C23 | C22 | H22 | 85.7° | 82.8° |
| C19 | C23 | H23 | H24 | 123.1° | 123.9° |
| C23 | C19 | N20 | H25 | 146.3° | 98.2° |
| O05 | C04 | C03 | H9 | 119.5° | 120.0° |
| O05 | C04 | C03 | H10 | 119.5° | 120.0° |
| O05 | C04 | C03 | O02 | 62.4° | 65.0° |
| O05 | C04 | C03 | H7 | 177.5° | 175.0° |
| O05 | C04 | C03 | H8 | 57.7° | 55.0° |
| O05 | C04 | H9 | H10 | 121.6° | 120.1° |
| N20 | C21 | C22 | C23 | 18.2° | 22.3° |
| N20 | C21 | C22 | H19 | 119.0° | 119.4° |
| N20 | C21 | C22 | H20 | 119.1° | 119.5° |
| C21 | N20 | C19 | H18 | 144.9° | 94.8° |
| N20 | C21 | H19 | H20 | 122.8° | 121.2° |
| N20 | C21 | C22 | H21 | 138.0° | 140.7° |
| N20 | C21 | C22 | H22 | 101.5° | 96.3° |
| C01 | O02 | C03 | C04 | 175.2° | 180.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.1° |
| O02 | C01 | H4 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H6 | 120.0° | 119.9° |
| C01 | O02 | C03 | H7 | 64.7° | 59.9° |
| C01 | O02 | C03 | H8 | 55.2° | 60.0° |
| C04 | C03 | O02 | H7 | 120.1° | 120.1° |
| C04 | C03 | O02 | H8 | 120.1° | 120.0° |
| C04 | C03 | H7 | H8 | 119.7° | 120.1° |
| C03 | C04 | H9 | H10 | 121.6° | 119.9° |
| C03 | O02 | C01 | H4 | 180.0° | 180.0° |
| C03 | O02 | C01 | H5 | 60.0° | 59.9° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| O02 | C03 | H7 | H8 | 119.8° | 119.9° |
| O02 | C03 | C04 | H9 | 57.1° | 175.0° |
| O02 | C03 | C04 | H10 | 178.1° | 55.1° |
| C23 | C22 | C21 | H21 | 119.7° | 118.4° |
| C23 | C22 | C21 | H22 | 119.7° | 118.6° |
| C22 | C23 | C19 | H18 | 157.4° | 81.8° |
| C23 | C22 | C21 | H19 | 137.3° | 141.7° |
| C23 | C22 | C21 | H20 | 100.8° | 97.3° |
| C23 | C22 | H21 | H22 | 120.8° | 123.4° |
| C22 | C23 | H23 | H24 | 123.1° | 123.9° |
| C22 | C21 | H19 | H20 | 122.7° | 121.0° |
| C21 | C22 | H21 | H22 | 120.8° | 123.0° |
| C21 | C22 | C23 | H23 | 84.9° | 153.7° |
| C21 | C22 | C23 | H24 | 152.9° | 82.4° |
| C22 | C21 | N20 | H25 | 126.2° | 121.3° |
| H1 | C14 | C15 | H14 | 2.3° | 0.2° |
| H2 | C10 | C09 | H13 | 0.9° | 0.3° |
| H3 | C12 | C19 | H18 | 179.8° | 179.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C03 | C04 | H9 | 63.0° | 55.0° |
| H7 | C03 | C04 | H10 | 58.1° | 65.0° |
| H8 | C03 | C04 | H9 | 177.2° | 65.0° |
| H8 | C03 | C04 | H10 | 61.8° | 175.0° |
| H11 | C07 | C08 | H12 | 0.8° | 0.1° |
| H12 | C08 | C09 | H13 | 0.3° | 0.0° |
| H14 | C15 | C16 | H15 | 3.5° | 0.2° |
| H15 | C16 | C17 | H16 | 3.1° | 0.3° |
| H16 | C17 | C18 | H17 | 1.7° | 0.3° |
| H18 | C19 | C23 | H23 | 38.5° | 36.3° |
| H18 | C19 | C23 | H24 | 83.7° | 160.1° |
| H18 | C19 | N20 | H25 | 95.0° | 142.8° |
| H19 | C21 | C22 | H21 | 103.0° | 99.9° |
| H19 | C21 | C22 | H22 | 17.6° | 23.1° |
| H19 | C21 | N20 | H25 | 7.2° | 119.3° |
| H20 | C21 | C22 | H21 | 18.9° | 21.1° |
| H20 | C21 | C22 | H22 | 139.5° | 144.1° |
| H20 | C21 | N20 | H25 | 114.7° | 1.8° |
| H21 | C22 | C23 | H23 | 34.8° | 87.9° |
| H21 | C22 | C23 | H24 | 87.4° | 35.9° |
| H22 | C22 | C23 | H23 | 155.4° | 35.3° |
| H22 | C22 | C23 | H24 | 33.2° | 159.2° |
