J2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C13 | sing | 1.39Å | 1.36Å | |
| C13 | N6 | doub | 1.32Å | 1.30Å | |
| C13 | S3 | sing | 1.85Å | 1.75Å | |
| N6 | N2 | sing | 1.40Å | 1.38Å | |
| S3 | AU1 | sing | 2.37Å | 2.24Å | |
| N2 | C11 | sing | 1.44Å | 1.32Å | |
| N2 | AU1 | sing | 2.18Å | 2.00Å | |
| C11 | C25 | sing | 1.53Å | 1.42Å | |
| AU1 | O1 | sing | 1.91Å | 2.04Å | |
| C25 | C12 | doub | 1.42Å | 1.42Å | Aromatic |
| C25 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| O1 | C10 | sing | 1.44Å | 1.33Å | |
| C10 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.52Å | |
| C3 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C13 | N6 | 120.2° | 120.6° |
| N7 | C13 | S3 | 114.8° | 120.6° |
| C13 | N7 | H9 | 120.0° | 120.0° |
| C13 | N7 | H10 | 120.0° | 120.1° |
| N6 | C13 | S3 | 125.1° | 118.8° |
| C13 | N6 | N2 | 113.2° | 146.7° |
| C13 | S3 | AU1 | 92.9° | 84.9° |
| N6 | N2 | C11 | 119.0° | 162.8° |
| N6 | N2 | AU1 | 116.7° | 89.4° |
| S3 | AU1 | N2 | 84.2° | 100.1° |
| S3 | AU1 | O1 | 176.5° | 144.9° |
| C11 | N2 | AU1 | 121.2° | 107.9° |
| N2 | C11 | C25 | 129.1° | 113.8° |
| N2 | C11 | H5 | 104.3° | 108.6° |
| N2 | C11 | H13 | 104.4° | 108.6° |
| N2 | AU1 | O1 | 94.4° | 114.9° |
| C11 | C25 | C12 | 116.8° | 106.4° |
| C11 | C25 | C10 | 124.2° | 139.3° |
| C25 | C11 | H5 | 104.4° | 108.6° |
| C25 | C11 | H13 | 104.3° | 108.6° |
| AU1 | O1 | C10 | 121.5° | 102.8° |
| C12 | C25 | C10 | 118.3° | 114.3° |
| C25 | C12 | C3 | 121.6° | 124.0° |
| C25 | C12 | H6 | 119.2° | 118.0° |
| C25 | C10 | O1 | 125.6° | 128.8° |
| C25 | C10 | C4 | 119.1° | 122.0° |
| C12 | C3 | C9 | 122.7° | 119.9° |
| C12 | C3 | C17 | 118.2° | 120.1° |
| C3 | C12 | H6 | 119.2° | 118.0° |
| O1 | C10 | C4 | 115.2° | 109.2° |
| C10 | C4 | C17 | 120.6° | 121.9° |
| C10 | C4 | H1 | 119.7° | 119.0° |
| C9 | C3 | C17 | 119.1° | 120.0° |
| C3 | C9 | H2 | 109.5° | 109.5° |
| C3 | C9 | H3 | 109.5° | 109.5° |
| C3 | C9 | H4 | 109.5° | 109.4° |
| C3 | C17 | C4 | 121.9° | 117.6° |
| C3 | C17 | H12 | 119.0° | 121.2° |
| C17 | C4 | H1 | 119.7° | 119.0° |
| C4 | C17 | H12 | 119.1° | 121.2° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H2 | C9 | H4 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.4° | 109.4° |
| H5 | C11 | H13 | 109.5° | 108.5° |
| H9 | N7 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C13 | N6 | S3 | 179.8° | 180.0° |
| N7 | C13 | N6 | N2 | 179.7° | 179.4° |
| N7 | C13 | S3 | AU1 | 162.1° | 179.8° |
| C13 | N7 | H9 | H10 | 180.0° | 180.0° |
| N6 | C13 | S3 | AU1 | 18.1° | 0.2° |
| C13 | N6 | N2 | C11 | 177.5° | 177.0° |
| C13 | N6 | N2 | AU1 | 22.0° | 0.9° |
| N6 | C13 | N7 | H9 | 0.0° | 0.0° |
| N6 | C13 | N7 | H10 | 180.0° | 180.0° |
| S3 | C13 | N6 | N2 | 0.5° | 0.6° |
| C13 | S3 | AU1 | N2 | 20.0° | 0.4° |
| C13 | S3 | AU1 | O1 | 87.2° | 179.4° |
| S3 | C13 | N7 | H9 | 179.8° | 180.0° |
| S3 | C13 | N7 | H10 | 0.2° | 0.0° |
| N6 | N2 | AU1 | S3 | 27.1° | 0.6° |
| N6 | N2 | C11 | AU1 | 159.6° | 177.8° |
| N6 | N2 | C11 | C25 | 169.0° | 157.6° |
| N6 | N2 | AU1 | O1 | 156.1° | 179.3° |
| N6 | N2 | C11 | H5 | 46.4° | 81.3° |
| N6 | N2 | C11 | H13 | 68.5° | 36.5° |
| S3 | AU1 | N2 | C11 | 172.9° | 178.7° |
| S3 | AU1 | N2 | O1 | 176.8° | 179.9° |
| S3 | AU1 | O1 | C10 | 48.4° | 157.2° |
| N2 | C11 | C25 | H5 | 122.6° | 121.1° |
| N2 | C11 | C25 | H13 | 122.6° | 121.1° |
| C11 | N2 | AU1 | O1 | 3.9° | 1.4° |
| N2 | C11 | C25 | C12 | 158.5° | 143.1° |
| N2 | C11 | C25 | C10 | 11.5° | 37.8° |
| N2 | C11 | H5 | H13 | 111.2° | 117.8° |
| AU1 | N2 | C11 | C25 | 9.4° | 24.6° |
| N2 | AU1 | O1 | C10 | 18.5° | 22.6° |
| AU1 | N2 | C11 | H5 | 113.2° | 96.5° |
| AU1 | N2 | C11 | H13 | 132.0° | 145.7° |
| C11 | C25 | C12 | C10 | 170.6° | 179.3° |
| C11 | C25 | C12 | C3 | 177.0° | 177.9° |
| C11 | C25 | C10 | O1 | 7.0° | 4.2° |
| C11 | C25 | C10 | C4 | 176.0° | 176.6° |
| C25 | C11 | H5 | H13 | 111.2° | 117.9° |
| C11 | C25 | C12 | H6 | 3.0° | 2.1° |
| AU1 | O1 | C10 | C25 | 22.3° | 25.0° |
| AU1 | O1 | C10 | C4 | 160.6° | 154.3° |
| C25 | C12 | C3 | H6 | 180.0° | 179.9° |
| C12 | C25 | C10 | O1 | 176.9° | 176.8° |
| C12 | C25 | C10 | C4 | 6.1° | 2.4° |
| C25 | C12 | C3 | C9 | 176.7° | 179.7° |
| C25 | C12 | C3 | C17 | 3.4° | 0.3° |
| C12 | C25 | C11 | H5 | 78.9° | 95.8° |
| C12 | C25 | C11 | H13 | 36.0° | 22.0° |
| C10 | C25 | C12 | C3 | 6.3° | 1.5° |
| C25 | C10 | O1 | C4 | 177.1° | 179.3° |
| C25 | C10 | C4 | C17 | 3.3° | 1.8° |
| C25 | C10 | C4 | H1 | 176.6° | 178.3° |
| C10 | C25 | C11 | H5 | 111.1° | 83.3° |
| C10 | C25 | C12 | H6 | 173.6° | 178.6° |
| C10 | C25 | C11 | H13 | 134.0° | 159.0° |
| C12 | C3 | C9 | C17 | 179.8° | 179.9° |
| C12 | C3 | C17 | C4 | 0.4° | 1.1° |
| C12 | C3 | C9 | H2 | 89.9° | 90.1° |
| C12 | C3 | C9 | H3 | 150.0° | 30.0° |
| C12 | C3 | C9 | H4 | 30.1° | 149.9° |
| C12 | C3 | C17 | H12 | 179.6° | 178.8° |
| O1 | C10 | C4 | C17 | 179.4° | 177.6° |
| O1 | C10 | C4 | H1 | 0.6° | 2.3° |
| C10 | C4 | C17 | C3 | 0.3° | 0.1° |
| C10 | C4 | C17 | H1 | 180.0° | 179.9° |
| C10 | C4 | C17 | H12 | 179.7° | 179.8° |
| C9 | C3 | C17 | C4 | 179.8° | 178.9° |
| C3 | C9 | H2 | H3 | 120.0° | 120.0° |
| C3 | C9 | H2 | H4 | 120.0° | 120.0° |
| C3 | C9 | H3 | H4 | 120.0° | 119.9° |
| C9 | C3 | C12 | H6 | 3.3° | 0.4° |
| C9 | C3 | C17 | H12 | 0.2° | 1.2° |
| C3 | C17 | C4 | H12 | 180.0° | 179.9° |
| C3 | C17 | C4 | H1 | 179.6° | 179.8° |
| C17 | C3 | C9 | H2 | 89.9° | 90.0° |
| C17 | C3 | C9 | H3 | 30.1° | 150.0° |
| C17 | C3 | C9 | H4 | 150.0° | 30.0° |
| C17 | C3 | C12 | H6 | 176.6° | 179.7° |
| H1 | C4 | C17 | H12 | 0.4° | 0.3° |
| H2 | C9 | H3 | H4 | 120.0° | 120.0° |
