A1JKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| O13 | C12 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| CL1 | C2 | sing | 1.74Å | 1.75Å | |
| C15 | N10 | sing | 1.47Å | 1.46Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | sing | 1.38Å | 1.38Å | |
| C2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N8 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O13 | C12 | 109.9° | 113.8° |
| O13 | C14 | C15 | 111.7° | 109.3° |
| O13 | C14 | H8 | 108.9° | 109.5° |
| O13 | C14 | H9 | 108.9° | 109.5° |
| O13 | C12 | C11 | 111.5° | 109.3° |
| O13 | C12 | H6 | 109.0° | 109.5° |
| O13 | C12 | H7 | 109.0° | 109.6° |
| C14 | C15 | N10 | 109.7° | 109.3° |
| C14 | C15 | H2 | 109.4° | 109.6° |
| C14 | C15 | H3 | 109.4° | 109.5° |
| C15 | C14 | H8 | 108.9° | 109.5° |
| C15 | C14 | H9 | 108.9° | 109.5° |
| C12 | C11 | N10 | 109.7° | 109.2° |
| C12 | C11 | H4 | 109.4° | 109.5° |
| C12 | C11 | H5 | 109.4° | 109.6° |
| C11 | C12 | H6 | 109.0° | 109.5° |
| C11 | C12 | H7 | 109.0° | 109.5° |
| CL1 | C2 | C3 | 126.1° | 126.6° |
| CL1 | C2 | C16 | 126.8° | 126.6° |
| C15 | N10 | C11 | 110.9° | 110.8° |
| C15 | N10 | C9 | 117.4° | 111.0° |
| N10 | C15 | H2 | 109.4° | 109.5° |
| N10 | C15 | H3 | 109.4° | 109.5° |
| C11 | N10 | C9 | 117.6° | 111.0° |
| N10 | C11 | H4 | 109.4° | 109.5° |
| N10 | C11 | H5 | 109.4° | 109.5° |
| N10 | C9 | C16 | 122.3° | 120.8° |
| N10 | C9 | N8 | 116.7° | 120.9° |
| C3 | C2 | C16 | 107.1° | 106.8° |
| C2 | C3 | N4 | 109.6° | 109.8° |
| C2 | C3 | H10 | 125.2° | 125.1° |
| C2 | C16 | C9 | 139.1° | 135.1° |
| C2 | C16 | C5 | 105.6° | 106.2° |
| C16 | C9 | N8 | 121.0° | 118.3° |
| C9 | C16 | C5 | 115.3° | 118.7° |
| C9 | N8 | C7 | 116.5° | 121.1° |
| C3 | N4 | C5 | 108.6° | 110.0° |
| N4 | C3 | H10 | 125.2° | 125.1° |
| C3 | N4 | H11 | 125.7° | 125.0° |
| C16 | C5 | N4 | 109.1° | 107.2° |
| C16 | C5 | N6 | 125.6° | 118.5° |
| N8 | C7 | N6 | 129.1° | 122.7° |
| N8 | C7 | H1 | 115.5° | 118.6° |
| N4 | C5 | N6 | 125.4° | 134.3° |
| C5 | N4 | H11 | 125.7° | 125.0° |
| C5 | N6 | C7 | 112.6° | 120.7° |
| N6 | C7 | H1 | 115.4° | 118.7° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C14 | C15 | H8 | 120.3° | 119.9° |
| O13 | C14 | C15 | H9 | 120.3° | 120.0° |
| C14 | O13 | C12 | C11 | 63.4° | 58.7° |
| O13 | C14 | C15 | N10 | 6.7° | 56.8° |
| O13 | C14 | C15 | H2 | 126.8° | 176.8° |
| O13 | C14 | C15 | H3 | 113.3° | 63.1° |
| C14 | O13 | C12 | H6 | 56.9° | 61.3° |
| C14 | O13 | C12 | H7 | 176.3° | 178.7° |
| O13 | C14 | H8 | H9 | 119.0° | 120.1° |
| C12 | O13 | C14 | C15 | 53.6° | 58.7° |
| O13 | C12 | C11 | H6 | 120.3° | 120.0° |
| O13 | C12 | C11 | H7 | 120.3° | 120.1° |
| O13 | C12 | C11 | N10 | 10.1° | 56.8° |
| O13 | C12 | C11 | H4 | 130.1° | 63.0° |
| O13 | C12 | C11 | H5 | 109.9° | 176.8° |
| O13 | C12 | H6 | H7 | 119.1° | 120.2° |
| C12 | O13 | C14 | H8 | 174.0° | 178.6° |
| C12 | O13 | C14 | H9 | 66.7° | 61.3° |
| C14 | C15 | N10 | H2 | 120.1° | 120.0° |
| C14 | C15 | N10 | H3 | 120.0° | 120.0° |
| C14 | C15 | N10 | C11 | 59.5° | 58.6° |
| C14 | C15 | N10 | C9 | 161.4° | 177.7° |
| C14 | C15 | H2 | H3 | 119.9° | 120.1° |
| C15 | C14 | H8 | H9 | 119.0° | 120.1° |
| C12 | C11 | N10 | C15 | 50.2° | 58.6° |
| C12 | C11 | N10 | H4 | 120.0° | 119.9° |
| C12 | C11 | N10 | H5 | 120.1° | 120.0° |
| C12 | C11 | N10 | C9 | 170.8° | 177.7° |
| C12 | C11 | H4 | H5 | 119.9° | 120.2° |
| C11 | C12 | H6 | H7 | 119.1° | 120.0° |
| CL1 | C2 | C3 | C16 | 178.5° | 179.9° |
| CL1 | C2 | C16 | C9 | 1.3° | 0.1° |
| CL1 | C2 | C3 | N4 | 178.4° | 179.9° |
| CL1 | C2 | C16 | C5 | 178.4° | 179.9° |
| CL1 | C2 | C3 | H10 | 1.6° | 0.1° |
| C15 | N10 | C11 | C9 | 139.1° | 123.8° |
| C15 | N10 | C9 | C16 | 67.9° | 118.2° |
| C15 | N10 | C9 | N8 | 111.5° | 61.8° |
| N10 | C15 | H2 | H3 | 119.9° | 120.0° |
| C15 | N10 | C11 | H4 | 69.9° | 61.3° |
| C15 | N10 | C11 | H5 | 170.2° | 178.6° |
| N10 | C15 | C14 | H8 | 113.6° | 176.8° |
| N10 | C15 | C14 | H9 | 127.0° | 63.1° |
| C11 | N10 | C9 | C16 | 155.7° | 118.2° |
| C11 | N10 | C9 | N8 | 24.9° | 61.8° |
| C11 | N10 | C15 | H2 | 179.5° | 178.6° |
| C11 | N10 | C15 | H3 | 60.6° | 61.4° |
| N10 | C11 | H4 | H5 | 119.9° | 120.1° |
| N10 | C11 | C12 | H6 | 110.2° | 63.1° |
| N10 | C11 | C12 | H7 | 130.4° | 176.9° |
| N10 | C9 | C16 | C2 | 1.7° | 0.1° |
| N10 | C9 | C16 | N8 | 179.3° | 180.0° |
| N10 | C9 | C16 | C5 | 178.6° | 180.0° |
| N10 | C9 | N8 | C7 | 178.8° | 179.9° |
| C9 | N10 | C15 | H2 | 41.3° | 57.7° |
| C9 | N10 | C15 | H3 | 78.6° | 62.4° |
| C9 | N10 | C11 | H4 | 69.2° | 62.5° |
| C9 | N10 | C11 | H5 | 50.7° | 57.6° |
| C3 | C2 | C16 | C9 | 179.8° | 180.0° |
| C2 | C3 | N4 | H10 | 180.0° | 179.8° |
| C3 | C2 | C16 | C5 | 0.1° | 0.0° |
| C2 | C3 | N4 | C5 | 0.0° | 0.3° |
| C2 | C3 | N4 | H11 | 179.9° | 180.0° |
| C2 | C16 | C9 | C5 | 179.7° | 179.9° |
| C2 | C16 | C9 | N8 | 179.0° | 179.9° |
| C16 | C2 | C3 | N4 | 0.0° | 0.2° |
| C2 | C16 | C5 | N4 | 0.1° | 0.2° |
| C2 | C16 | C5 | N6 | 179.2° | 180.0° |
| C16 | C2 | C3 | H10 | 179.9° | 180.0° |
| C16 | C9 | N8 | C7 | 0.6° | 0.2° |
| C9 | C16 | C5 | N4 | 179.9° | 179.8° |
| C9 | C16 | C5 | N6 | 0.5° | 0.0° |
| N8 | C9 | C16 | C5 | 0.7° | 0.0° |
| C9 | N8 | C7 | N6 | 0.2° | 0.3° |
| C9 | N8 | C7 | H1 | 179.7° | 179.9° |
| C3 | N4 | C5 | C16 | 0.1° | 0.3° |
| C3 | N4 | C5 | H11 | 180.0° | 179.7° |
| C3 | N4 | C5 | N6 | 179.3° | 179.9° |
| C16 | C5 | N4 | N6 | 179.3° | 179.7° |
| C16 | C5 | N6 | C7 | 0.2° | 0.1° |
| C16 | C5 | N4 | H11 | 179.9° | 180.0° |
| N8 | C7 | N6 | C5 | 0.1° | 0.2° |
| N8 | C7 | N6 | H1 | 180.0° | 179.8° |
| N4 | C5 | N6 | C7 | 179.5° | 179.7° |
| C5 | N4 | C3 | H10 | 180.0° | 179.9° |
| C5 | N6 | C7 | H1 | 179.9° | 179.9° |
| N6 | C5 | N4 | H11 | 0.8° | 0.2° |
| H2 | C15 | C14 | H8 | 6.5° | 63.3° |
| H2 | C15 | C14 | H9 | 112.9° | 56.8° |
| H3 | C15 | C14 | H8 | 126.4° | 56.8° |
| H3 | C15 | C14 | H9 | 7.0° | 176.9° |
| H4 | C11 | C12 | H6 | 9.8° | 177.0° |
| H4 | C11 | C12 | H7 | 109.5° | 57.0° |
| H5 | C11 | C12 | H6 | 129.8° | 56.8° |
| H5 | C11 | C12 | H7 | 10.4° | 63.1° |
| H10 | C3 | N4 | H11 | 0.0° | 0.2° |
