A1D8V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C13 | sing | 1.74Å | 1.71Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N04 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N04 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C09 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O02 | sing | 1.36Å | 1.35Å | |
| O02 | C08 | sing | 1.43Å | 1.43Å | |
| C08 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | N03 | sing | 1.48Å | 1.48Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| N03 | C07 | sing | 1.47Å | 1.48Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N03 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C13 | C12 | 121.1° | 119.5° |
| CL01 | C13 | N04 | 114.8° | 119.5° |
| C13 | C12 | C10 | 118.0° | 119.2° |
| C12 | C13 | N04 | 124.1° | 120.9° |
| C13 | C12 | H10 | 121.0° | 120.4° |
| C12 | C10 | C09 | 119.6° | 118.4° |
| C12 | C10 | H1 | 120.2° | 120.8° |
| C10 | C12 | H10 | 121.0° | 120.4° |
| C13 | N04 | C11 | 116.2° | 121.7° |
| C10 | C09 | C11 | 118.0° | 119.0° |
| C10 | C09 | O02 | 120.7° | 120.5° |
| C09 | C10 | H1 | 120.2° | 120.8° |
| N04 | C11 | C09 | 124.0° | 120.7° |
| N04 | C11 | H9 | 118.0° | 119.7° |
| C11 | C09 | O02 | 121.3° | 120.5° |
| C09 | C11 | H9 | 118.0° | 119.6° |
| C09 | O02 | C08 | 117.5° | 117.0° |
| O02 | C08 | C05 | 108.6° | 109.4° |
| O02 | C08 | H7 | 109.7° | 109.5° |
| O02 | C08 | H8 | 109.7° | 109.5° |
| C08 | C05 | N03 | 111.2° | 113.4° |
| C08 | C05 | C06 | 115.4° | 113.5° |
| C08 | C05 | H2 | 113.1° | 112.8° |
| C05 | C08 | H7 | 109.7° | 109.4° |
| C05 | C08 | H8 | 109.7° | 109.5° |
| N03 | C05 | C06 | 88.5° | 87.9° |
| C05 | N03 | C07 | 88.3° | 87.8° |
| N03 | C05 | H2 | 113.6° | 113.5° |
| C05 | N03 | H11 | 114.5° | 111.0° |
| C05 | C06 | C07 | 84.6° | 83.6° |
| C06 | C05 | H2 | 112.8° | 113.5° |
| C05 | C06 | H3 | 115.3° | 114.2° |
| C05 | C06 | H4 | 115.3° | 114.2° |
| N03 | C07 | C06 | 88.5° | 88.0° |
| N03 | C07 | H5 | 114.4° | 113.5° |
| N03 | C07 | H6 | 114.4° | 113.5° |
| C07 | N03 | H11 | 114.5° | 111.0° |
| C07 | C06 | H3 | 115.3° | 114.2° |
| C07 | C06 | H4 | 115.3° | 114.2° |
| C06 | C07 | H5 | 114.4° | 113.5° |
| C06 | C07 | H6 | 114.4° | 113.5° |
| H3 | C06 | H4 | 109.5° | 113.4° |
| H5 | C07 | H6 | 109.5° | 112.7° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C13 | C12 | N04 | 180.0° | 179.2° |
| CL01 | C13 | C12 | C10 | 180.0° | 179.7° |
| CL01 | C13 | N04 | C11 | 180.0° | 180.0° |
| CL01 | C13 | C12 | H10 | 0.0° | 0.8° |
| C13 | C12 | C10 | H10 | 180.0° | 179.5° |
| C13 | C12 | C10 | C09 | 0.0° | 0.0° |
| C12 | C13 | N04 | C11 | 0.1° | 0.8° |
| C13 | C12 | C10 | H1 | 180.0° | 179.8° |
| C10 | C12 | C13 | N04 | 0.0° | 0.5° |
| C12 | C10 | C09 | H1 | 180.0° | 179.7° |
| C12 | C10 | C09 | C11 | 0.1° | 0.3° |
| C12 | C10 | C09 | O02 | 180.0° | 179.8° |
| C13 | N04 | C11 | C09 | 0.1° | 0.6° |
| C13 | N04 | C11 | H9 | 179.9° | 179.5° |
| N04 | C13 | C12 | H10 | 180.0° | 180.0° |
| C10 | C09 | C11 | N04 | 0.1° | 0.0° |
| C10 | C09 | C11 | O02 | 179.9° | 180.0° |
| C10 | C09 | O02 | C08 | 174.2° | 180.0° |
| C10 | C09 | C11 | H9 | 179.9° | 180.0° |
| C09 | C10 | C12 | H10 | 180.0° | 179.4° |
| N04 | C11 | C09 | H9 | 180.0° | 179.9° |
| N04 | C11 | C09 | O02 | 180.0° | 179.9° |
| C11 | C09 | O02 | C08 | 5.9° | 0.0° |
| C11 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | O02 | C08 | C05 | 163.5° | 180.0° |
| O02 | C09 | C10 | H1 | 0.0° | 0.1° |
| C09 | O02 | C08 | H7 | 43.6° | 60.0° |
| C09 | O02 | C08 | H8 | 76.7° | 60.0° |
| O02 | C09 | C11 | H9 | 0.0° | 0.0° |
| O02 | C08 | C05 | H7 | 119.9° | 120.0° |
| O02 | C08 | C05 | H8 | 119.9° | 120.0° |
| O02 | C08 | C05 | N03 | 123.6° | 84.5° |
| O02 | C08 | C05 | C06 | 137.6° | 177.1° |
| O02 | C08 | C05 | H2 | 5.6° | 46.3° |
| O02 | C08 | H7 | H8 | 120.4° | 120.0° |
| C08 | C05 | N03 | C06 | 116.7° | 114.8° |
| C08 | C05 | N03 | H2 | 129.0° | 130.5° |
| C08 | C05 | C06 | H2 | 132.1° | 130.5° |
| C08 | C05 | N03 | C07 | 140.8° | 141.8° |
| C08 | C05 | C06 | C07 | 136.1° | 140.7° |
| C08 | C05 | C06 | H3 | 20.7° | 27.1° |
| C08 | C05 | C06 | H4 | 108.4° | 105.6° |
| C05 | C08 | H7 | H8 | 120.4° | 120.0° |
| C08 | C05 | N03 | H11 | 102.9° | 106.6° |
| N03 | C05 | C06 | H2 | 115.1° | 114.8° |
| C05 | N03 | C07 | H11 | 116.2° | 111.7° |
| N03 | C05 | C06 | C07 | 23.4° | 26.0° |
| N03 | C05 | C06 | H3 | 92.1° | 87.7° |
| N03 | C05 | C06 | H4 | 138.8° | 139.7° |
| C05 | N03 | C07 | H5 | 92.1° | 141.8° |
| C05 | N03 | C07 | H6 | 140.4° | 87.8° |
| N03 | C05 | C08 | H7 | 3.7° | 155.5° |
| N03 | C05 | C08 | H8 | 116.6° | 35.5° |
| C05 | C06 | C07 | H3 | 115.5° | 113.6° |
| C05 | C06 | C07 | H4 | 115.4° | 113.6° |
| C05 | C06 | H3 | H4 | 131.9° | 133.0° |
| C05 | C06 | C07 | H5 | 92.9° | 140.8° |
| C05 | C06 | C07 | H6 | 139.6° | 88.8° |
| C06 | C05 | C08 | H7 | 102.5° | 57.2° |
| C06 | C05 | C08 | H8 | 17.8° | 62.9° |
| C06 | C05 | N03 | H11 | 140.3° | 138.7° |
| N03 | C07 | C06 | H5 | 116.3° | 114.8° |
| N03 | C07 | C06 | H6 | 116.2° | 114.8° |
| C07 | N03 | C05 | H2 | 90.2° | 87.8° |
| N03 | C07 | C06 | H3 | 92.1° | 87.6° |
| N03 | C07 | C06 | H4 | 138.8° | 139.7° |
| N03 | C07 | H5 | H6 | 130.0° | 130.8° |
| C07 | C06 | C05 | H2 | 91.7° | 88.8° |
| C07 | C06 | H3 | H4 | 131.9° | 133.1° |
| C06 | C07 | H5 | H6 | 130.0° | 130.8° |
| C06 | C07 | N03 | H11 | 140.3° | 138.7° |
| H1 | C10 | C12 | H10 | 0.0° | 0.3° |
| H2 | C05 | C06 | H3 | 152.8° | 157.6° |
| H2 | C05 | C06 | H4 | 23.7° | 24.9° |
| H2 | C05 | C08 | H7 | 125.5° | 73.7° |
| H2 | C05 | C08 | H8 | 114.2° | 166.3° |
| H2 | C05 | N03 | H11 | 26.0° | 23.9° |
| H3 | C06 | C07 | H5 | 151.6° | 27.2° |
| H3 | C06 | C07 | H6 | 24.1° | 157.5° |
| H4 | C06 | C07 | H5 | 22.5° | 105.5° |
| H4 | C06 | C07 | H6 | 105.0° | 24.8° |
| H5 | C07 | N03 | H11 | 24.1° | 106.5° |
| H6 | C07 | N03 | H11 | 103.4° | 23.9° |
