JAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N10 | sing | 1.36Å | 1.33Å | Aromatic |
| C09 | C08 | doub | 1.37Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.46Å | 1.54Å | |
| C08 | C12 | sing | 1.48Å | 1.42Å | Aromatic |
| C06 | C02 | doub | 1.36Å | 1.33Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C02 | C03 | sing | 1.42Å | 1.52Å | |
| O05 | C03 | doub | 1.22Å | 1.27Å | |
| C03 | O04 | sing | 1.35Å | 1.27Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| O01 | H10 | sing | 0.97Å | 0.95Å | |
| O04 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C09 | C08 | 110.1° | 109.7° |
| C09 | N10 | C11 | 109.7° | 110.4° |
| N10 | C09 | H6 | 124.9° | 125.2° |
| C09 | N10 | H9 | 125.1° | 124.8° |
| C09 | C08 | C06 | 125.0° | 126.8° |
| C09 | C08 | C12 | 104.8° | 106.5° |
| C08 | C09 | H6 | 125.0° | 125.1° |
| N10 | C11 | C16 | 130.4° | 133.2° |
| N10 | C11 | C12 | 108.5° | 107.5° |
| C11 | N10 | H9 | 125.1° | 124.8° |
| C07 | C06 | C08 | 118.4° | 120.0° |
| C07 | C06 | C02 | 116.6° | 120.0° |
| C06 | C07 | H3 | 109.5° | 109.4° |
| C06 | C07 | H4 | 109.5° | 109.4° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C16 | C11 | C12 | 121.1° | 119.3° |
| C11 | C16 | C15 | 119.2° | 120.0° |
| C11 | C16 | H2 | 120.4° | 120.0° |
| C11 | C12 | C08 | 106.9° | 105.9° |
| C11 | C12 | C13 | 119.2° | 120.1° |
| C06 | C08 | C12 | 130.1° | 126.7° |
| C08 | C06 | C02 | 125.0° | 120.0° |
| C08 | C12 | C13 | 133.9° | 134.0° |
| C06 | C02 | O01 | 119.9° | 120.0° |
| C06 | C02 | C03 | 123.9° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.6° |
| C16 | C15 | H1 | 120.1° | 119.8° |
| C15 | C16 | H2 | 120.4° | 120.0° |
| C12 | C13 | C14 | 119.6° | 119.7° |
| C12 | C13 | H7 | 120.2° | 120.2° |
| O01 | C02 | C03 | 116.2° | 120.0° |
| C02 | O01 | H10 | 109.5° | 114.0° |
| C02 | C03 | O05 | 117.8° | 120.0° |
| C02 | C03 | O04 | 119.9° | 120.0° |
| O05 | C03 | O04 | 122.2° | 120.0° |
| C03 | O04 | H11 | 109.5° | 114.0° |
| C15 | C14 | C13 | 121.0° | 120.3° |
| C14 | C15 | H1 | 120.0° | 119.6° |
| C15 | C14 | H8 | 119.5° | 119.9° |
| C14 | C13 | H7 | 120.2° | 120.2° |
| C13 | C14 | H8 | 119.5° | 119.8° |
| H3 | C07 | H4 | 109.4° | 109.5° |
| H3 | C07 | H5 | 109.4° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C09 | C08 | H6 | 180.0° | 179.6° |
| C09 | N10 | C11 | H9 | 180.0° | 179.6° |
| C09 | N10 | C11 | C16 | 179.5° | 179.9° |
| C09 | N10 | C11 | C12 | 0.6° | 0.4° |
| N10 | C09 | C08 | C06 | 178.1° | 179.8° |
| N10 | C09 | C08 | C12 | 0.5° | 0.2° |
| C08 | C09 | N10 | C11 | 0.0° | 0.4° |
| C09 | C08 | C06 | C07 | 106.6° | 105.0° |
| C09 | C08 | C12 | C11 | 0.9° | 0.0° |
| C09 | C08 | C06 | C12 | 176.9° | 180.0° |
| C09 | C08 | C06 | C02 | 71.2° | 75.0° |
| C09 | C08 | C12 | C13 | 179.7° | 179.9° |
| C08 | C09 | N10 | H9 | 180.0° | 180.0° |
| N10 | C11 | C16 | C12 | 179.9° | 179.7° |
| N10 | C11 | C12 | C08 | 0.9° | 0.3° |
| N10 | C11 | C16 | C15 | 179.9° | 179.7° |
| N10 | C11 | C12 | C13 | 180.0° | 179.8° |
| N10 | C11 | C16 | H2 | 0.1° | 0.3° |
| C11 | N10 | C09 | H6 | 180.0° | 180.0° |
| C07 | C06 | C08 | C02 | 177.8° | 179.9° |
| C07 | C06 | C08 | C12 | 70.4° | 75.0° |
| C07 | C06 | C02 | O01 | 0.7° | 0.0° |
| C07 | C06 | C02 | C03 | 179.8° | 180.0° |
| C06 | C07 | H3 | H4 | 120.0° | 119.9° |
| C06 | C07 | H3 | H5 | 120.0° | 120.0° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C16 | C11 | C12 | C08 | 179.1° | 180.0° |
| C11 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C11 | N10 | H9 | 0.5° | 0.3° |
| C11 | C12 | C08 | C06 | 178.3° | 180.0° |
| C11 | C12 | C08 | C13 | 178.8° | 179.9° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C16 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C12 | C11 | N10 | H9 | 179.4° | 180.0° |
| C06 | C08 | C12 | C13 | 2.9° | 0.1° |
| C08 | C06 | C02 | O01 | 178.6° | 180.0° |
| C08 | C06 | C02 | C03 | 2.4° | 0.1° |
| C08 | C06 | C07 | H3 | 180.0° | 90.0° |
| C08 | C06 | C07 | H4 | 60.0° | 29.9° |
| C08 | C06 | C07 | H5 | 60.0° | 149.9° |
| C06 | C08 | C09 | H6 | 1.9° | 0.2° |
| C12 | C08 | C06 | C02 | 111.8° | 105.0° |
| C08 | C12 | C13 | C14 | 178.8° | 180.0° |
| C12 | C08 | C09 | H6 | 179.5° | 179.8° |
| C08 | C12 | C13 | H7 | 1.2° | 0.2° |
| C06 | C02 | O01 | C03 | 179.1° | 180.0° |
| C06 | C02 | C03 | O05 | 141.4° | 0.0° |
| C06 | C02 | C03 | O04 | 41.4° | 180.0° |
| C02 | C06 | C07 | H3 | 2.0° | 90.0° |
| C02 | C06 | C07 | H4 | 122.0° | 150.0° |
| C02 | C06 | C07 | H5 | 118.0° | 30.0° |
| C06 | C02 | O01 | H10 | 163.5° | 0.0° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H8 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| O01 | C02 | C03 | O05 | 39.5° | 180.0° |
| O01 | C02 | C03 | O04 | 137.7° | 0.0° |
| C02 | C03 | O05 | O04 | 177.1° | 180.0° |
| C03 | C02 | O01 | H10 | 17.4° | 180.0° |
| C02 | C03 | O04 | H11 | 177.0° | 180.0° |
| O05 | C03 | O04 | H11 | 0.0° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | H2 | 179.9° | 180.0° |
| C15 | C14 | C13 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | H1 | 179.9° | 179.9° |
| H1 | C15 | C16 | H2 | 0.0° | 0.1° |
| H1 | C15 | C14 | H8 | 0.1° | 0.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.1° |
| H6 | C09 | N10 | H9 | 0.0° | 0.4° |
| H7 | C13 | C14 | H8 | 0.0° | 0.2° |
