A1EA0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| N03 | C07 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C09 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | sing | 1.53Å | 1.58Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.56Å | |
| C08 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C04 | sing | 1.51Å | 1.54Å | |
| CL01 | C17 | sing | 1.74Å | 1.74Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C10 | sing | 1.51Å | 1.59Å | |
| C17 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | CL02 | sing | 1.74Å | 1.74Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N03 | H14 | sing | 1.01Å | 1.00Å | |
| N03 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C12 | C09 | 121.7° | 120.6° |
| C12 | C16 | C15 | 116.7° | 119.7° |
| C16 | C12 | H8 | 119.2° | 119.7° |
| C12 | C16 | H12 | 121.6° | 120.1° |
| C12 | C09 | C07 | 123.8° | 117.7° |
| C12 | C09 | C08 | 121.0° | 119.7° |
| C09 | C12 | H8 | 119.2° | 119.8° |
| N03 | C07 | C09 | 110.1° | 109.2° |
| N03 | C07 | C06 | 109.9° | 109.2° |
| N03 | C07 | H6 | 108.9° | 109.2° |
| C07 | N03 | H14 | 109.5° | 111.0° |
| C07 | N03 | H15 | 109.5° | 111.0° |
| C16 | C15 | C11 | 121.5° | 119.8° |
| C16 | C15 | H11 | 119.2° | 120.1° |
| C15 | C16 | H12 | 121.6° | 120.2° |
| C09 | C07 | C06 | 112.0° | 110.6° |
| C07 | C09 | C08 | 115.2° | 122.6° |
| C09 | C07 | H6 | 108.1° | 109.3° |
| C07 | C06 | C05 | 124.0° | 108.4° |
| C07 | C06 | H4 | 105.8° | 109.7° |
| C07 | C06 | H5 | 105.7° | 109.7° |
| C06 | C07 | H6 | 107.8° | 109.3° |
| C09 | C08 | C11 | 115.3° | 119.7° |
| C09 | C08 | C04 | 137.9° | 122.6° |
| C15 | C11 | C08 | 123.8° | 120.5° |
| C15 | C11 | H7 | 118.1° | 119.7° |
| C11 | C15 | H11 | 119.3° | 120.1° |
| C06 | C05 | C04 | 117.6° | 108.4° |
| C06 | C05 | H2 | 107.4° | 109.7° |
| C06 | C05 | H3 | 107.4° | 109.7° |
| C05 | C06 | H4 | 105.7° | 109.7° |
| C05 | C06 | H5 | 105.7° | 109.6° |
| C11 | C08 | C04 | 106.7° | 117.7° |
| C08 | C11 | H7 | 118.1° | 119.8° |
| C08 | C04 | C05 | 108.1° | 110.5° |
| C08 | C04 | C10 | 115.1° | 109.3° |
| C08 | C04 | H1 | 105.9° | 109.2° |
| CL01 | C17 | C13 | 119.3° | 120.0° |
| CL01 | C17 | C19 | 119.6° | 120.0° |
| C05 | C04 | C10 | 115.3° | 109.2° |
| C05 | C04 | H1 | 106.1° | 109.3° |
| C04 | C05 | H2 | 107.4° | 109.6° |
| C04 | C05 | H3 | 107.4° | 109.7° |
| C17 | C13 | C10 | 123.0° | 120.0° |
| C13 | C17 | C19 | 121.1° | 120.0° |
| C17 | C13 | H9 | 118.6° | 120.0° |
| C13 | C10 | C04 | 120.0° | 120.0° |
| C13 | C10 | C14 | 114.4° | 120.0° |
| C10 | C13 | H9 | 118.5° | 120.0° |
| C04 | C10 | C14 | 125.6° | 120.0° |
| C10 | C04 | H1 | 105.5° | 109.3° |
| C17 | C19 | CL02 | 121.3° | 120.1° |
| C17 | C19 | C18 | 118.8° | 120.0° |
| C10 | C14 | C18 | 123.1° | 120.0° |
| C10 | C14 | H10 | 118.4° | 120.0° |
| CL02 | C19 | C18 | 119.9° | 120.0° |
| C19 | C18 | C14 | 119.7° | 120.0° |
| C19 | C18 | H13 | 120.2° | 120.0° |
| C18 | C14 | H10 | 118.5° | 120.0° |
| C14 | C18 | H13 | 120.2° | 120.0° |
| H2 | C05 | H3 | 109.5° | 109.7° |
| H4 | C06 | H5 | 109.4° | 109.7° |
| H14 | N03 | H15 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C09 | H8 | 180.0° | 179.9° |
| C12 | C16 | C15 | H12 | 180.0° | 179.9° |
| C16 | C12 | C09 | C07 | 180.0° | 179.7° |
| C16 | C12 | C09 | C08 | 0.0° | 0.1° |
| C12 | C16 | C15 | C11 | 0.0° | 0.2° |
| C12 | C16 | C15 | H11 | 179.9° | 179.9° |
| C12 | C09 | C07 | N03 | 47.6° | 42.3° |
| C09 | C12 | C16 | C15 | 0.0° | 0.1° |
| C12 | C09 | C07 | C08 | 179.9° | 179.8° |
| C12 | C09 | C07 | C06 | 170.2° | 162.5° |
| C12 | C09 | C08 | C11 | 0.1° | 0.1° |
| C12 | C09 | C08 | C04 | 179.9° | 179.5° |
| C12 | C09 | C07 | H6 | 71.2° | 77.1° |
| C09 | C12 | C16 | H12 | 180.0° | 180.0° |
| N03 | C07 | C09 | C06 | 122.6° | 120.3° |
| N03 | C07 | C09 | H6 | 118.8° | 119.4° |
| N03 | C07 | C06 | H6 | 118.5° | 119.4° |
| N03 | C07 | C09 | C08 | 132.3° | 137.9° |
| N03 | C07 | C06 | C05 | 146.9° | 171.3° |
| N03 | C07 | C06 | H4 | 24.9° | 68.9° |
| N03 | C07 | C06 | H5 | 91.1° | 51.7° |
| C07 | N03 | H14 | H15 | 120.0° | 124.0° |
| C16 | C15 | C11 | H11 | 180.0° | 179.9° |
| C16 | C15 | C11 | C08 | 0.2° | 0.2° |
| C16 | C15 | C11 | H7 | 179.9° | 179.9° |
| C15 | C16 | C12 | H8 | 179.9° | 180.0° |
| C09 | C07 | C06 | H6 | 118.8° | 120.4° |
| C09 | C07 | C06 | C05 | 24.2° | 51.1° |
| C07 | C09 | C08 | C11 | 179.9° | 179.6° |
| C07 | C09 | C08 | C04 | 0.1° | 0.7° |
| C09 | C07 | C06 | H4 | 97.8° | 170.8° |
| C09 | C07 | C06 | H5 | 146.2° | 68.6° |
| C07 | C09 | C12 | H8 | 0.0° | 0.4° |
| C09 | C07 | N03 | H14 | 180.0° | 60.0° |
| C09 | C07 | N03 | H15 | 60.0° | 176.0° |
| C06 | C07 | C09 | C08 | 9.7° | 17.7° |
| C07 | C06 | C05 | H4 | 122.0° | 119.8° |
| C07 | C06 | C05 | H5 | 122.0° | 119.7° |
| C07 | C06 | C05 | C04 | 28.3° | 69.9° |
| C07 | C06 | C05 | H2 | 149.5° | 49.8° |
| C07 | C06 | C05 | H3 | 92.9° | 170.4° |
| C07 | C06 | H4 | H5 | 113.5° | 120.6° |
| C06 | C07 | N03 | H14 | 56.1° | 178.9° |
| C06 | C07 | N03 | H15 | 63.9° | 54.9° |
| C09 | C08 | C11 | C15 | 0.2° | 0.0° |
| C09 | C08 | C11 | C04 | 179.9° | 179.7° |
| C09 | C08 | C04 | C05 | 2.7° | 17.8° |
| C09 | C08 | C04 | C10 | 133.2° | 138.0° |
| C09 | C08 | C04 | H1 | 110.6° | 102.4° |
| C08 | C09 | C07 | H6 | 108.9° | 102.7° |
| C09 | C08 | C11 | H7 | 179.9° | 179.9° |
| C08 | C09 | C12 | H8 | 179.9° | 179.8° |
| C15 | C11 | C08 | H7 | 180.0° | 179.9° |
| C15 | C11 | C08 | C04 | 180.0° | 179.7° |
| C11 | C15 | C16 | H12 | 179.9° | 179.8° |
| C06 | C05 | C04 | C08 | 15.3° | 51.2° |
| C06 | C05 | C04 | H2 | 121.2° | 119.7° |
| C06 | C05 | C04 | H3 | 121.2° | 119.8° |
| C06 | C05 | C04 | C10 | 145.7° | 171.4° |
| C06 | C05 | C04 | H1 | 98.0° | 69.1° |
| C06 | C05 | H2 | H3 | 116.3° | 120.6° |
| C05 | C06 | H4 | H5 | 113.5° | 120.5° |
| C05 | C06 | C07 | H6 | 94.6° | 69.3° |
| C11 | C08 | C04 | C05 | 177.5° | 162.5° |
| C11 | C08 | C04 | C10 | 47.0° | 42.3° |
| C11 | C08 | C04 | H1 | 69.2° | 77.2° |
| C08 | C11 | C15 | H11 | 179.8° | 179.9° |
| C08 | C04 | C05 | C10 | 130.4° | 120.2° |
| C08 | C04 | C05 | H1 | 113.3° | 120.2° |
| C08 | C04 | C10 | C13 | 68.4° | 60.2° |
| C08 | C04 | C10 | H1 | 116.4° | 119.5° |
| C08 | C04 | C10 | C14 | 111.7° | 119.5° |
| C08 | C04 | C05 | H2 | 136.5° | 68.6° |
| C08 | C04 | C05 | H3 | 105.9° | 170.9° |
| C04 | C08 | C11 | H7 | 0.0° | 0.4° |
| CL01 | C17 | C13 | C19 | 180.0° | 180.0° |
| CL01 | C17 | C13 | C10 | 180.0° | 180.0° |
| CL01 | C17 | C19 | CL02 | 0.0° | 0.0° |
| CL01 | C17 | C19 | C18 | 180.0° | 179.7° |
| CL01 | C17 | C13 | H9 | 0.0° | 0.1° |
| C05 | C04 | C10 | C13 | 58.5° | 60.8° |
| C05 | C04 | C10 | H1 | 116.7° | 119.5° |
| C05 | C04 | C10 | C14 | 121.4° | 119.5° |
| C04 | C05 | H2 | H3 | 116.3° | 120.5° |
| C04 | C05 | C06 | H4 | 93.7° | 170.3° |
| C04 | C05 | C06 | H5 | 150.3° | 49.8° |
| C17 | C13 | C10 | H9 | 180.0° | 179.9° |
| C17 | C13 | C10 | C04 | 180.0° | 180.0° |
| C17 | C13 | C10 | C14 | 0.1° | 0.2° |
| C13 | C17 | C19 | CL02 | 180.0° | 180.0° |
| C13 | C17 | C19 | C18 | 0.0° | 0.3° |
| C13 | C10 | C04 | C14 | 179.8° | 179.7° |
| C10 | C13 | C17 | C19 | 0.1° | 0.0° |
| C13 | C10 | C14 | C18 | 0.0° | 0.2° |
| C13 | C10 | C04 | H1 | 175.2° | 179.7° |
| C13 | C10 | C14 | H10 | 180.0° | 179.7° |
| C04 | C10 | C14 | C18 | 179.9° | 179.9° |
| C10 | C04 | C05 | H2 | 93.2° | 51.7° |
| C10 | C04 | C05 | H3 | 24.5° | 68.8° |
| C04 | C10 | C13 | H9 | 0.0° | 0.0° |
| C04 | C10 | C14 | H10 | 0.1° | 0.0° |
| C17 | C19 | CL02 | C18 | 180.0° | 179.7° |
| C17 | C19 | C18 | C14 | 0.0° | 0.3° |
| C19 | C17 | C13 | H9 | 179.9° | 180.0° |
| C17 | C19 | C18 | H13 | 179.9° | 179.7° |
| C10 | C14 | C18 | C19 | 0.0° | 0.1° |
| C10 | C14 | C18 | H10 | 180.0° | 179.9° |
| C14 | C10 | C04 | H1 | 4.6° | 0.0° |
| C14 | C10 | C13 | H9 | 179.9° | 179.7° |
| C10 | C14 | C18 | H13 | 180.0° | 180.0° |
| CL02 | C19 | C18 | C14 | 180.0° | 180.0° |
| CL02 | C19 | C18 | H13 | 0.1° | 0.0° |
| C19 | C18 | C14 | H13 | 180.0° | 179.9° |
| C19 | C18 | C14 | H10 | 180.0° | 180.0° |
| H1 | C04 | C05 | H2 | 23.2° | 171.2° |
| H1 | C04 | C05 | H3 | 140.9° | 50.7° |
| H2 | C05 | C06 | H4 | 27.5° | 70.0° |
| H2 | C05 | C06 | H5 | 88.5° | 169.5° |
| H3 | C05 | C06 | H4 | 145.1° | 50.6° |
| H3 | C05 | C06 | H5 | 29.1° | 69.9° |
| H4 | C06 | C07 | H6 | 143.5° | 50.4° |
| H5 | C06 | C07 | H6 | 27.4° | 171.0° |
| H6 | C07 | N03 | H14 | 61.7° | 59.5° |
| H6 | C07 | N03 | H15 | 178.3° | 64.6° |
| H7 | C11 | C15 | H11 | 0.2° | 0.0° |
| H8 | C12 | C16 | H12 | 0.0° | 0.0° |
| H10 | C14 | C18 | H13 | 0.0° | 0.1° |
| H11 | C15 | C16 | H12 | 0.1° | 0.1° |






