69D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C07 | sing | 1.51Å | 1.32Å | |
| C05 | C10 | sing | 1.51Å | 1.57Å | |
| C05 | O02 | sing | 1.44Å | 1.51Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | doub | 1.39Å | 1.35Å | Aromatic |
| C07 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.59Å | |
| C08 | C14 | sing | 1.38Å | 1.59Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | doub | 1.38Å | 1.18Å | Aromatic |
| C14 | C18 | doub | 1.40Å | 1.34Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.14Å | Aromatic |
| C18 | C24 | sing | 1.43Å | 1.53Å | |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | BR | sing | 1.89Å | 1.94Å | |
| C24 | N04 | trip | 1.14Å | 1.13Å | |
| N03 | C12 | sing | 1.47Å | 1.45Å | |
| N03 | C22 | sing | 1.47Å | 1.45Å | |
| N03 | C23 | sing | 1.47Å | 1.45Å | |
| C06 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| O02 | C11 | sing | 1.44Å | 1.69Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C05 | C10 | 115.2° | 110.2° |
| C07 | C05 | O02 | 104.1° | 106.0° |
| C07 | C05 | C06 | 110.2° | 110.2° |
| C05 | C07 | C08 | 128.5° | 107.2° |
| C05 | C07 | C13 | 122.6° | 132.5° |
| C10 | C05 | O02 | 108.7° | 110.2° |
| C10 | C05 | C06 | 109.0° | 110.1° |
| C05 | C10 | C15 | 118.7° | 120.0° |
| C05 | C10 | C16 | 121.4° | 120.0° |
| O02 | C05 | C06 | 109.5° | 110.2° |
| C05 | O02 | C11 | 103.0° | 105.0° |
| C05 | C06 | C09 | 107.6° | 109.5° |
| C05 | C06 | H13 | 110.0° | 109.5° |
| C05 | C06 | H14 | 109.9° | 109.5° |
| C08 | C07 | C13 | 108.9° | 120.3° |
| C07 | C08 | C11 | 100.1° | 107.3° |
| C07 | C08 | C14 | 117.3° | 120.2° |
| C07 | C13 | C17 | 130.2° | 120.1° |
| C07 | C13 | H4 | 114.9° | 120.0° |
| C11 | C08 | C14 | 142.6° | 132.5° |
| C08 | C11 | H1 | 111.0° | 110.2° |
| C08 | C11 | H2 | 111.1° | 110.2° |
| C08 | C11 | O02 | 103.0° | 105.9° |
| C08 | C14 | C18 | 116.5° | 119.8° |
| C08 | C14 | H5 | 121.8° | 120.1° |
| C15 | C10 | C16 | 119.9° | 120.0° |
| C10 | C15 | C19 | 120.4° | 120.0° |
| C10 | C15 | H6 | 119.8° | 120.0° |
| C10 | C16 | C20 | 119.8° | 120.0° |
| C10 | C16 | H7 | 120.1° | 120.0° |
| C13 | C17 | C18 | 130.3° | 119.9° |
| C17 | C13 | H4 | 114.9° | 119.9° |
| C13 | C17 | H8 | 114.9° | 120.0° |
| C14 | C18 | C17 | 116.7° | 119.7° |
| C14 | C18 | C24 | 121.4° | 120.2° |
| C18 | C14 | H5 | 121.7° | 120.1° |
| C15 | C19 | C21 | 119.8° | 120.0° |
| C19 | C15 | H6 | 119.8° | 120.0° |
| C15 | C19 | H9 | 120.1° | 120.0° |
| C16 | C20 | C21 | 120.2° | 120.0° |
| C20 | C16 | H7 | 120.1° | 120.0° |
| C16 | C20 | H10 | 119.9° | 120.0° |
| C17 | C18 | C24 | 122.0° | 120.1° |
| C18 | C17 | H8 | 114.8° | 120.1° |
| C18 | C24 | N04 | 179.8° | 179.9° |
| C19 | C21 | C20 | 120.0° | 120.0° |
| C19 | C21 | BR | 119.5° | 120.0° |
| C21 | C19 | H9 | 120.1° | 120.0° |
| C20 | C21 | BR | 120.5° | 120.0° |
| C21 | C20 | H10 | 119.9° | 120.0° |
| C12 | N03 | C22 | 109.7° | 111.0° |
| C12 | N03 | C23 | 108.0° | 111.0° |
| N03 | C12 | C09 | 107.6° | 109.5° |
| N03 | C12 | H17 | 109.9° | 109.5° |
| N03 | C12 | H18 | 110.0° | 109.5° |
| C22 | N03 | C23 | 108.8° | 111.0° |
| N03 | C22 | H19 | 109.5° | 109.5° |
| N03 | C22 | H20 | 109.4° | 109.5° |
| N03 | C22 | H21 | 109.5° | 109.5° |
| N03 | C23 | H22 | 109.5° | 109.5° |
| N03 | C23 | H23 | 109.4° | 109.4° |
| N03 | C23 | H24 | 109.5° | 109.4° |
| C06 | C09 | C12 | 111.1° | 109.5° |
| C09 | C06 | H13 | 109.9° | 109.5° |
| C09 | C06 | H14 | 110.0° | 109.5° |
| C06 | C09 | H15 | 109.0° | 109.5° |
| C06 | C09 | H16 | 109.0° | 109.5° |
| C12 | C09 | H15 | 109.0° | 109.5° |
| C12 | C09 | H16 | 109.1° | 109.5° |
| C09 | C12 | H17 | 109.9° | 109.5° |
| C09 | C12 | H18 | 109.9° | 109.5° |
| H1 | C11 | H2 | 109.5° | 110.2° |
| H1 | C11 | O02 | 111.1° | 110.1° |
| H2 | C11 | O02 | 111.1° | 110.2° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.4° |
| H19 | C22 | H21 | 109.4° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C05 | C10 | O02 | 116.4° | 116.5° |
| C07 | C05 | C10 | C06 | 124.4° | 121.7° |
| C07 | C05 | O02 | C06 | 117.8° | 119.2° |
| C05 | C07 | C08 | C13 | 178.3° | 179.9° |
| C05 | C07 | C08 | C11 | 1.1° | 0.0° |
| C05 | C07 | C08 | C14 | 179.0° | 180.0° |
| C07 | C05 | C10 | C15 | 123.4° | 123.6° |
| C07 | C05 | C10 | C16 | 58.2° | 56.1° |
| C05 | C07 | C13 | C17 | 179.5° | 179.9° |
| C07 | C05 | C06 | C09 | 96.5° | 175.0° |
| C05 | C07 | C13 | H4 | 0.5° | 0.1° |
| C07 | C05 | C06 | H13 | 143.8° | 55.0° |
| C07 | C05 | C06 | H14 | 23.2° | 65.0° |
| C07 | C05 | O02 | C11 | 10.2° | 28.5° |
| C10 | C05 | O02 | C06 | 119.0° | 121.7° |
| C10 | C05 | C07 | C08 | 112.2° | 101.4° |
| C10 | C05 | C07 | C13 | 69.6° | 78.7° |
| C05 | C10 | C15 | C16 | 178.4° | 179.7° |
| C05 | C10 | C15 | C19 | 179.3° | 180.0° |
| C05 | C10 | C16 | C20 | 179.3° | 179.9° |
| C10 | C05 | C06 | C09 | 136.3° | 53.3° |
| C05 | C10 | C15 | H6 | 0.7° | 0.0° |
| C05 | C10 | C16 | H7 | 0.7° | 0.0° |
| C10 | C05 | C06 | H13 | 16.5° | 66.7° |
| C10 | C05 | C06 | H14 | 104.0° | 173.3° |
| C10 | C05 | O02 | C11 | 113.1° | 90.6° |
| O02 | C05 | C07 | C08 | 6.7° | 17.7° |
| O02 | C05 | C07 | C13 | 171.4° | 162.2° |
| C05 | O02 | C11 | C08 | 10.9° | 28.5° |
| O02 | C05 | C10 | C15 | 120.3° | 7.1° |
| O02 | C05 | C10 | C16 | 58.1° | 172.6° |
| O02 | C05 | C06 | C09 | 17.5° | 68.4° |
| C05 | O02 | C11 | H1 | 129.9° | 147.6° |
| C05 | O02 | C11 | H2 | 108.0° | 90.6° |
| O02 | C05 | C06 | H13 | 102.2° | 171.6° |
| O02 | C05 | C06 | H14 | 137.2° | 51.6° |
| C06 | C05 | C07 | C08 | 124.0° | 136.9° |
| C06 | C05 | C07 | C13 | 54.1° | 43.0° |
| C06 | C05 | C10 | C15 | 1.0° | 114.7° |
| C06 | C05 | C10 | C16 | 177.4° | 65.6° |
| C05 | C06 | C09 | H13 | 119.7° | 120.0° |
| C05 | C06 | C09 | H14 | 119.7° | 120.0° |
| C05 | C06 | C09 | C12 | 170.0° | 180.0° |
| C05 | C06 | H13 | H14 | 120.9° | 120.0° |
| C05 | C06 | C09 | H15 | 49.8° | 60.0° |
| C05 | C06 | C09 | H16 | 69.7° | 59.9° |
| C06 | C05 | O02 | C11 | 127.9° | 147.7° |
| C07 | C08 | C11 | C14 | 180.0° | 180.0° |
| C08 | C07 | C13 | C17 | 1.0° | 0.0° |
| C07 | C08 | C14 | C18 | 0.1° | 0.0° |
| C07 | C08 | C11 | H1 | 126.4° | 136.8° |
| C07 | C08 | C11 | H2 | 111.6° | 101.4° |
| C08 | C07 | C13 | H4 | 179.0° | 180.0° |
| C07 | C08 | C14 | H5 | 179.9° | 180.0° |
| C07 | C08 | C11 | O02 | 7.4° | 17.7° |
| C13 | C07 | C08 | C11 | 179.4° | 179.9° |
| C13 | C07 | C08 | C14 | 0.6° | 0.1° |
| C07 | C13 | C17 | H4 | 180.0° | 180.0° |
| C07 | C13 | C17 | C18 | 0.8° | 0.1° |
| C07 | C13 | C17 | H8 | 179.3° | 180.0° |
| C11 | C08 | C14 | C18 | 179.9° | 180.0° |
| C08 | C11 | H1 | H2 | 123.0° | 121.8° |
| C08 | C11 | H1 | O02 | 114.0° | 116.5° |
| C08 | C11 | H2 | O02 | 114.0° | 116.5° |
| C11 | C08 | C14 | H5 | 0.1° | 0.0° |
| C08 | C14 | C18 | H5 | 180.0° | 180.0° |
| C08 | C14 | C18 | C17 | 0.3° | 0.1° |
| C08 | C14 | C18 | C24 | 179.8° | 180.0° |
| C14 | C08 | C11 | H1 | 53.7° | 43.2° |
| C14 | C08 | C11 | H2 | 68.4° | 78.6° |
| C14 | C08 | C11 | O02 | 172.7° | 162.3° |
| C10 | C15 | C19 | H6 | 180.0° | 180.0° |
| C15 | C10 | C16 | C20 | 0.9° | 0.2° |
| C10 | C15 | C19 | C21 | 0.5° | 0.1° |
| C15 | C10 | C16 | H7 | 179.1° | 179.7° |
| C10 | C15 | C19 | H9 | 179.5° | 179.9° |
| C16 | C10 | C15 | C19 | 0.9° | 0.3° |
| C10 | C16 | C20 | H7 | 180.0° | 179.9° |
| C10 | C16 | C20 | C21 | 0.5° | 0.1° |
| C16 | C10 | C15 | H6 | 179.1° | 179.7° |
| C10 | C16 | C20 | H10 | 179.5° | 179.9° |
| C13 | C17 | C18 | C14 | 0.0° | 0.1° |
| C13 | C17 | C18 | H8 | 180.0° | 179.9° |
| C13 | C17 | C18 | C24 | 179.9° | 180.0° |
| C14 | C18 | C17 | C24 | 179.9° | 179.9° |
| C14 | C18 | C24 | N04 | 6.1° | 8.1° |
| C14 | C18 | C17 | H8 | 180.0° | 179.9° |
| C15 | C19 | C21 | H9 | 180.0° | 180.0° |
| C15 | C19 | C21 | C20 | 0.0° | 0.2° |
| C15 | C19 | C21 | BR | 180.0° | 180.0° |
| C16 | C20 | C21 | C19 | 0.1° | 0.3° |
| C16 | C20 | C21 | H10 | 180.0° | 179.9° |
| C16 | C20 | C21 | BR | 179.9° | 179.9° |
| C17 | C18 | C24 | N04 | 174.0° | 172.0° |
| C18 | C17 | C13 | H4 | 179.2° | 179.9° |
| C17 | C18 | C14 | H5 | 179.7° | 179.9° |
| C24 | C18 | C14 | H5 | 0.1° | 0.0° |
| C24 | C18 | C17 | H8 | 0.1° | 0.0° |
| C19 | C21 | C20 | BR | 180.0° | 179.8° |
| C21 | C19 | C15 | H6 | 179.6° | 180.0° |
| C19 | C21 | C20 | H10 | 180.0° | 179.8° |
| C21 | C20 | C16 | H7 | 179.5° | 180.0° |
| C20 | C21 | C19 | H9 | 180.0° | 179.8° |
| BR | C21 | C19 | H9 | 0.0° | 0.0° |
| BR | C21 | C20 | H10 | 0.1° | 0.1° |
| C12 | N03 | C22 | C23 | 117.9° | 124.0° |
| N03 | C12 | C09 | C06 | 127.2° | 180.0° |
| N03 | C12 | C09 | H17 | 119.7° | 120.0° |
| N03 | C12 | C09 | H18 | 119.7° | 120.0° |
| N03 | C12 | C09 | H15 | 6.9° | 60.0° |
| N03 | C12 | C09 | H16 | 112.6° | 60.0° |
| N03 | C12 | H17 | H18 | 120.9° | 120.0° |
| C12 | N03 | C22 | H19 | 180.0° | 60.0° |
| C12 | N03 | C22 | H20 | 60.0° | 180.0° |
| C12 | N03 | C22 | H21 | 60.0° | 60.0° |
| C12 | N03 | C23 | H22 | 180.0° | 60.0° |
| C12 | N03 | C23 | H23 | 60.0° | 180.0° |
| C12 | N03 | C23 | H24 | 60.0° | 60.1° |
| C22 | N03 | C12 | C09 | 176.8° | 66.1° |
| C22 | N03 | C12 | H17 | 63.5° | 173.9° |
| C22 | N03 | C12 | H18 | 57.1° | 54.0° |
| N03 | C22 | H19 | H20 | 120.0° | 120.0° |
| N03 | C22 | H19 | H21 | 120.0° | 120.0° |
| N03 | C22 | H20 | H21 | 120.0° | 120.0° |
| C22 | N03 | C23 | H22 | 61.0° | 176.1° |
| C22 | N03 | C23 | H23 | 59.0° | 56.0° |
| C22 | N03 | C23 | H24 | 179.0° | 63.9° |
| C23 | N03 | C12 | C09 | 64.8° | 170.0° |
| C23 | N03 | C12 | H17 | 54.9° | 49.9° |
| C23 | N03 | C12 | H18 | 175.5° | 70.0° |
| C23 | N03 | C22 | H19 | 62.1° | 63.9° |
| C23 | N03 | C22 | H20 | 177.9° | 56.1° |
| C23 | N03 | C22 | H21 | 57.9° | 176.1° |
| N03 | C23 | H22 | H23 | 120.0° | 120.0° |
| N03 | C23 | H22 | H24 | 120.0° | 120.0° |
| N03 | C23 | H23 | H24 | 120.0° | 119.9° |
| C06 | C09 | C12 | H15 | 120.2° | 120.0° |
| C06 | C09 | C12 | H16 | 120.2° | 120.1° |
| C09 | C06 | H13 | H14 | 120.9° | 120.0° |
| C06 | C09 | H15 | H16 | 119.2° | 120.0° |
| C06 | C09 | C12 | H17 | 7.4° | 59.9° |
| C06 | C09 | C12 | H18 | 113.1° | 60.0° |
| C12 | C09 | C06 | H13 | 70.3° | 60.0° |
| C12 | C09 | C06 | H14 | 50.3° | 60.0° |
| C12 | C09 | H15 | H16 | 119.3° | 120.0° |
| C09 | C12 | H17 | H18 | 120.8° | 120.0° |
| H1 | C11 | H2 | O02 | 123.0° | 121.7° |
| H4 | C13 | C17 | H8 | 0.7° | 0.0° |
| H6 | C15 | C19 | H9 | 0.5° | 0.1° |
| H7 | C16 | C20 | H10 | 0.5° | 0.1° |
| H13 | C06 | C09 | H15 | 169.5° | 180.0° |
| H13 | C06 | C09 | H16 | 50.0° | 60.1° |
| H14 | C06 | C09 | H15 | 69.9° | 60.0° |
| H14 | C06 | C09 | H16 | 170.6° | 179.9° |
| H15 | C09 | C12 | H17 | 112.8° | 60.1° |
| H15 | C09 | C12 | H18 | 126.7° | NaN° |
| H16 | C09 | C12 | H17 | 127.7° | 180.0° |
| H16 | C09 | C12 | H18 | 7.1° | 60.1° |
| H19 | C22 | H20 | H21 | 120.0° | 119.9° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
