68P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C21 | sing | 1.35Å | 1.34Å | |
| C20 | C21 | doub | 1.38Å | 1.53Å | Aromatic |
| C20 | C16 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
| C16 | C10 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.50Å | Aromatic |
| N04 | C24 | trip | 1.14Å | 1.16Å | |
| C19 | C15 | doub | 1.38Å | 1.54Å | Aromatic |
| C13 | C07 | sing | 1.38Å | 1.55Å | Aromatic |
| C24 | C18 | sing | 1.43Å | 1.53Å | |
| C18 | C14 | doub | 1.40Å | 1.53Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | C05 | sing | 1.51Å | 1.50Å | |
| C07 | C05 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | doub | 1.39Å | 1.48Å | Aromatic |
| C14 | C08 | sing | 1.38Å | 1.55Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C05 | O02 | sing | 1.44Å | 1.43Å | |
| C08 | C11 | sing | 1.51Å | 1.47Å | |
| C23 | N03 | sing | 1.47Å | 1.44Å | |
| C06 | C09 | sing | 1.53Å | 1.55Å | |
| O02 | C11 | sing | 1.44Å | 1.49Å | |
| C09 | C12 | sing | 1.53Å | 1.53Å | |
| C22 | N03 | sing | 1.47Å | 1.48Å | |
| N03 | C12 | sing | 1.47Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C21 | C20 | 119.9° | 120.0° |
| F01 | C21 | C19 | 120.0° | 120.0° |
| C21 | C20 | C16 | 119.8° | 120.0° |
| C20 | C21 | C19 | 120.1° | 120.0° |
| C21 | C20 | H4 | 120.1° | 120.0° |
| C20 | C16 | C10 | 120.6° | 120.0° |
| C16 | C20 | H4 | 120.1° | 120.0° |
| C20 | C16 | H18 | 119.7° | 120.0° |
| C21 | C19 | C15 | 119.9° | 120.0° |
| C21 | C19 | H19 | 120.1° | 120.1° |
| C16 | C10 | C15 | 119.2° | 120.0° |
| C16 | C10 | C05 | 121.4° | 120.0° |
| C10 | C16 | H18 | 119.7° | 120.0° |
| C13 | C17 | C18 | 119.9° | 119.8° |
| C17 | C13 | C07 | 120.9° | 120.2° |
| C17 | C13 | H1 | 119.6° | 119.9° |
| C13 | C17 | H3 | 120.0° | 120.1° |
| C17 | C18 | C24 | 120.3° | 120.1° |
| C17 | C18 | C14 | 119.6° | 119.8° |
| C18 | C17 | H3 | 120.0° | 120.1° |
| N04 | C24 | C18 | 179.9° | 180.0° |
| C19 | C15 | C10 | 120.4° | 120.0° |
| C19 | C15 | H2 | 119.8° | 120.0° |
| C15 | C19 | H19 | 120.1° | 120.0° |
| C13 | C07 | C05 | 133.7° | 132.5° |
| C13 | C07 | C08 | 118.9° | 120.3° |
| C07 | C13 | H1 | 119.6° | 119.9° |
| C24 | C18 | C14 | 120.1° | 120.1° |
| C18 | C14 | C08 | 120.3° | 119.8° |
| C18 | C14 | H17 | 119.8° | 120.1° |
| C15 | C10 | C05 | 119.3° | 120.0° |
| C10 | C15 | H2 | 119.8° | 120.0° |
| C10 | C05 | C07 | 112.4° | 110.1° |
| C10 | C05 | C06 | 108.2° | 110.1° |
| C10 | C05 | O02 | 107.2° | 110.2° |
| C05 | C07 | C08 | 107.5° | 107.2° |
| C07 | C05 | C06 | 112.4° | 110.2° |
| C07 | C05 | O02 | 107.6° | 106.0° |
| C07 | C08 | C14 | 120.4° | 120.1° |
| C07 | C08 | C11 | 107.4° | 107.3° |
| C14 | C08 | C11 | 132.2° | 132.6° |
| C08 | C14 | H17 | 119.8° | 120.1° |
| C06 | C05 | O02 | 108.8° | 110.2° |
| C05 | C06 | C09 | 113.0° | 109.4° |
| C05 | C06 | H9 | 108.6° | 109.5° |
| C05 | C06 | H10 | 108.6° | 109.4° |
| C05 | O02 | C11 | 109.1° | 105.0° |
| C08 | C11 | O02 | 108.4° | 106.0° |
| C08 | C11 | H13 | 109.7° | 110.2° |
| C08 | C11 | H14 | 109.7° | 110.2° |
| C23 | N03 | C22 | 110.7° | 111.0° |
| C23 | N03 | C12 | 110.8° | 111.0° |
| N03 | C23 | H20 | 109.5° | 109.4° |
| N03 | C23 | H21 | 109.5° | 109.5° |
| N03 | C23 | H22 | 109.5° | 109.5° |
| C06 | C09 | C12 | 109.5° | 109.5° |
| C09 | C06 | H9 | 108.6° | 109.5° |
| C09 | C06 | H10 | 108.6° | 109.5° |
| C06 | C09 | H11 | 109.5° | 109.5° |
| C06 | C09 | H12 | 109.5° | 109.5° |
| O02 | C11 | H13 | 109.7° | 110.2° |
| O02 | C11 | H14 | 109.8° | 110.1° |
| C09 | C12 | N03 | 111.5° | 109.5° |
| C12 | C09 | H11 | 109.5° | 109.4° |
| C12 | C09 | H12 | 109.5° | 109.4° |
| C09 | C12 | H15 | 108.9° | 109.5° |
| C09 | C12 | H16 | 109.0° | 109.5° |
| C22 | N03 | C12 | 110.8° | 111.0° |
| N03 | C22 | H5 | 109.5° | 109.5° |
| N03 | C22 | H6 | 109.5° | 109.5° |
| N03 | C22 | H7 | 109.4° | 109.4° |
| N03 | C12 | H15 | 109.0° | 109.5° |
| N03 | C12 | H16 | 109.0° | 109.5° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 110.2° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C21 | C20 | C19 | 179.8° | 179.2° |
| F01 | C21 | C20 | C16 | 180.0° | 180.0° |
| F01 | C21 | C19 | C15 | 179.9° | 179.8° |
| F01 | C21 | C20 | H4 | 0.0° | 0.8° |
| F01 | C21 | C19 | H19 | 0.1° | 0.7° |
| C21 | C20 | C16 | H4 | 180.0° | 179.2° |
| C21 | C20 | C16 | C10 | 0.4° | 0.5° |
| C20 | C21 | C19 | C15 | 0.0° | 0.5° |
| C21 | C20 | C16 | H18 | 179.6° | 179.4° |
| C20 | C21 | C19 | H19 | 180.0° | 179.9° |
| C16 | C20 | C21 | C19 | 0.1° | 0.7° |
| C20 | C16 | C10 | H18 | 180.0° | 179.9° |
| C20 | C16 | C10 | C15 | 0.5° | 0.0° |
| C20 | C16 | C10 | C05 | 179.9° | 179.8° |
| C21 | C19 | C15 | H19 | 180.0° | 179.6° |
| C21 | C19 | C15 | C10 | 0.2° | 0.0° |
| C21 | C19 | C15 | H2 | 179.9° | 180.0° |
| C19 | C21 | C20 | H4 | 179.9° | 180.0° |
| C16 | C10 | C15 | C19 | 0.4° | 0.3° |
| C16 | C10 | C15 | C05 | 179.4° | 179.7° |
| C16 | C10 | C05 | C07 | 38.9° | 92.0° |
| C16 | C10 | C05 | C06 | 85.8° | 29.7° |
| C16 | C10 | C05 | O02 | 156.9° | 151.4° |
| C16 | C10 | C15 | H2 | 179.6° | 179.7° |
| C10 | C16 | C20 | H4 | 179.6° | 179.7° |
| C13 | C17 | C18 | H3 | 180.0° | 179.9° |
| C17 | C13 | C07 | H1 | 180.0° | 179.8° |
| C13 | C17 | C18 | C24 | 180.0° | 180.0° |
| C13 | C17 | C18 | C14 | 0.0° | 0.6° |
| C17 | C13 | C07 | C05 | 179.9° | 179.8° |
| C17 | C13 | C07 | C08 | 0.2° | 0.2° |
| C17 | C18 | C24 | N04 | 173.6° | 38.4° |
| C18 | C17 | C13 | C07 | 0.1° | 0.1° |
| C17 | C18 | C24 | C14 | 180.0° | 179.4° |
| C17 | C18 | C14 | C08 | 0.1° | 0.7° |
| C18 | C17 | C13 | H1 | 179.9° | 179.7° |
| C17 | C18 | C14 | H17 | 179.9° | 179.7° |
| N04 | C24 | C18 | C14 | 6.4° | 142.2° |
| C19 | C15 | C10 | H2 | 180.0° | 180.0° |
| C19 | C15 | C10 | C05 | 179.8° | 180.0° |
| C13 | C07 | C05 | C10 | 62.1° | 43.1° |
| C13 | C07 | C05 | C08 | 179.9° | 180.0° |
| C13 | C07 | C08 | C14 | 0.2° | 0.1° |
| C13 | C07 | C05 | C06 | 60.3° | 78.5° |
| C13 | C07 | C05 | O02 | 179.9° | 162.3° |
| C13 | C07 | C08 | C11 | 179.9° | 180.0° |
| C07 | C13 | C17 | H3 | 179.9° | 180.0° |
| C24 | C18 | C14 | C08 | 180.0° | 179.8° |
| C24 | C18 | C17 | H3 | 0.0° | 0.1° |
| C24 | C18 | C14 | H17 | 0.0° | 0.2° |
| C18 | C14 | C08 | C07 | 0.2° | 0.4° |
| C18 | C14 | C08 | H17 | 180.0° | 179.6° |
| C18 | C14 | C08 | C11 | 179.8° | 179.5° |
| C14 | C18 | C17 | H3 | 179.9° | 179.5° |
| C15 | C10 | C05 | C07 | 141.7° | 88.2° |
| C15 | C10 | C05 | C06 | 93.5° | 150.0° |
| C15 | C10 | C05 | O02 | 23.7° | 28.3° |
| C15 | C10 | C16 | H18 | 179.5° | 180.0° |
| C10 | C15 | C19 | H19 | 179.9° | 179.5° |
| C10 | C05 | C07 | C06 | 122.4° | 121.7° |
| C10 | C05 | C07 | O02 | 117.8° | 119.1° |
| C10 | C05 | C07 | C08 | 117.8° | 136.9° |
| C10 | C05 | C06 | O02 | 116.1° | 121.7° |
| C10 | C05 | C06 | C09 | 151.6° | 54.3° |
| C10 | C05 | O02 | C11 | 121.3° | 147.7° |
| C05 | C10 | C15 | H2 | 0.2° | 0.0° |
| C10 | C05 | C06 | H9 | 87.9° | 65.7° |
| C10 | C05 | C06 | H10 | 31.1° | 174.3° |
| C05 | C10 | C16 | H18 | 0.1° | 0.3° |
| C05 | C07 | C08 | C14 | 179.9° | 179.9° |
| C07 | C05 | C06 | O02 | 119.2° | 116.6° |
| C05 | C07 | C08 | C11 | 0.1° | 0.0° |
| C07 | C05 | C06 | C09 | 26.9° | 176.0° |
| C07 | C05 | O02 | C11 | 0.2° | 28.5° |
| C05 | C07 | C13 | H1 | 0.1° | 0.0° |
| C07 | C05 | C06 | H9 | 147.4° | 55.9° |
| C07 | C05 | C06 | H10 | 93.6° | 64.0° |
| C07 | C08 | C14 | C11 | 179.7° | 179.9° |
| C08 | C07 | C05 | C06 | 119.8° | 101.5° |
| C08 | C07 | C05 | O02 | 0.0° | 17.7° |
| C07 | C08 | C11 | O02 | 0.3° | 17.7° |
| C08 | C07 | C13 | H1 | 179.8° | 180.0° |
| C07 | C08 | C11 | H13 | 119.6° | 136.9° |
| C07 | C08 | C11 | H14 | 120.1° | 101.4° |
| C07 | C08 | C14 | H17 | 179.8° | 180.0° |
| C14 | C08 | C11 | O02 | 180.0° | 162.2° |
| C14 | C08 | C11 | H13 | 60.1° | 43.1° |
| C14 | C08 | C11 | H14 | 60.2° | 78.7° |
| C05 | C06 | C09 | H9 | 120.5° | 120.1° |
| C05 | C06 | C09 | H10 | 120.5° | 119.9° |
| C06 | C05 | O02 | C11 | 121.9° | 90.7° |
| C05 | C06 | C09 | C12 | 157.4° | 180.0° |
| C05 | C06 | H9 | H10 | 118.4° | 119.9° |
| C05 | C06 | C09 | H11 | 82.7° | 60.0° |
| C05 | C06 | C09 | H12 | 37.4° | 60.1° |
| C05 | O02 | C11 | C08 | 0.3° | 28.5° |
| O02 | C05 | C06 | C09 | 92.2° | 67.4° |
| O02 | C05 | C06 | H9 | 28.3° | 172.6° |
| O02 | C05 | C06 | H10 | 147.2° | 52.6° |
| C05 | O02 | C11 | H13 | 119.6° | 147.7° |
| C05 | O02 | C11 | H14 | 120.1° | 90.6° |
| C08 | C11 | O02 | H13 | 119.8° | 119.2° |
| C08 | C11 | O02 | H14 | 119.8° | 119.1° |
| C08 | C11 | H13 | H14 | 120.4° | 121.7° |
| C11 | C08 | C14 | H17 | 0.2° | 0.1° |
| C23 | N03 | C12 | C09 | 59.2° | 66.1° |
| C23 | N03 | C22 | C12 | 123.3° | 124.0° |
| C23 | N03 | C22 | H5 | 180.0° | 176.0° |
| C23 | N03 | C22 | H6 | 60.0° | 56.0° |
| C23 | N03 | C22 | H7 | 60.0° | 63.9° |
| C23 | N03 | C12 | H15 | 179.5° | 173.9° |
| C23 | N03 | C12 | H16 | 61.1° | 54.0° |
| N03 | C23 | H20 | H21 | 120.0° | 120.0° |
| N03 | C23 | H20 | H22 | 120.0° | 120.0° |
| N03 | C23 | H21 | H22 | 120.0° | 120.0° |
| C06 | C09 | C12 | H11 | 120.0° | 120.0° |
| C06 | C09 | C12 | H12 | 120.0° | 120.0° |
| C06 | C09 | C12 | N03 | 124.1° | 180.0° |
| C09 | C06 | H9 | H10 | 118.4° | 120.0° |
| C06 | C09 | H11 | H12 | 120.0° | 120.1° |
| C06 | C09 | C12 | H15 | 115.6° | 60.0° |
| C06 | C09 | C12 | H16 | 3.8° | 59.9° |
| O02 | C11 | H13 | H14 | 120.5° | 121.7° |
| C09 | C12 | N03 | C22 | 64.1° | 170.0° |
| C09 | C12 | N03 | H15 | 120.3° | 120.0° |
| C09 | C12 | N03 | H16 | 120.3° | 120.0° |
| C12 | C09 | C06 | H9 | 36.8° | 60.0° |
| C12 | C09 | C06 | H10 | 82.1° | 60.1° |
| C12 | C09 | H11 | H12 | 120.0° | 119.9° |
| C09 | C12 | H15 | H16 | 119.1° | 120.0° |
| N03 | C22 | H5 | H6 | 120.0° | 120.1° |
| N03 | C22 | H5 | H7 | 120.0° | 120.0° |
| N03 | C22 | H6 | H7 | 120.0° | 119.9° |
| C22 | N03 | C12 | H15 | 56.2° | 50.0° |
| C22 | N03 | C12 | H16 | 175.6° | 70.0° |
| C22 | N03 | C23 | H20 | 180.0° | 60.0° |
| C22 | N03 | C23 | H21 | 60.0° | 180.0° |
| C22 | N03 | C23 | H22 | 60.0° | 60.0° |
| C12 | N03 | C22 | H5 | 56.7° | 60.0° |
| C12 | N03 | C22 | H6 | 176.7° | 179.9° |
| C12 | N03 | C22 | H7 | 63.4° | 60.0° |
| N03 | C12 | C09 | H11 | 4.1° | 60.0° |
| N03 | C12 | C09 | H12 | 115.9° | 60.0° |
| N03 | C12 | H15 | H16 | 119.1° | 120.0° |
| C12 | N03 | C23 | H20 | 56.7° | 176.0° |
| C12 | N03 | C23 | H21 | 63.4° | 56.0° |
| C12 | N03 | C23 | H22 | 176.7° | 63.9° |
| H1 | C13 | C17 | H3 | 0.1° | 0.2° |
| H2 | C15 | C19 | H19 | 0.1° | 0.5° |
| H4 | C20 | C16 | H18 | 0.4° | 0.2° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H9 | C06 | C09 | H11 | 156.8° | 180.0° |
| H9 | C06 | C09 | H12 | 83.2° | 60.0° |
| H10 | C06 | C09 | H11 | 37.9° | 59.9° |
| H10 | C06 | C09 | H12 | 157.9° | 180.0° |
| H11 | C09 | C12 | H15 | 124.4° | 60.0° |
| H11 | C09 | C12 | H16 | 116.2° | 180.0° |
| H12 | C09 | C12 | H15 | 4.4° | 180.0° |
| H12 | C09 | C12 | H16 | 123.8° | 60.1° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
