J6F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S8 | C8 | doub | 1.71Å | 1.73Å | |
| CAJ | N7 | sing | 1.46Å | 1.50Å | |
| CAJ | CAI | sing | 1.53Å | 1.54Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| C8 | N9 | sing | 1.35Å | 1.33Å | |
| N7 | C5 | sing | 1.40Å | 1.34Å | |
| CAI | CAH | sing | 1.53Å | 1.53Å | |
| CAH | CAG | sing | 1.53Å | 1.53Å | |
| N9 | C4 | sing | 1.37Å | 1.34Å | |
| C5 | C4 | doub | 1.37Å | 1.36Å | |
| C5 | C6 | sing | 1.41Å | 1.35Å | |
| CAG | CAF | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.38Å | 1.37Å | |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| N3 | CAB | sing | 1.46Å | 1.50Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| CAF | CAA | sing | 1.53Å | 1.54Å | |
| N1 | C2 | sing | 1.35Å | 1.41Å | |
| C2 | O2 | doub | 1.22Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAB | H16 | sing | 1.09Å | 1.10Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| N9 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S8 | C8 | N7 | 126.2° | 125.5° |
| S8 | C8 | N9 | 123.0° | 125.6° |
| N7 | CAJ | CAI | 111.5° | 109.5° |
| CAJ | N7 | C8 | 126.8° | 126.3° |
| CAJ | N7 | C5 | 126.4° | 126.2° |
| N7 | CAJ | H13 | 109.0° | 109.4° |
| N7 | CAJ | H14 | 109.0° | 109.5° |
| CAJ | CAI | CAH | 110.8° | 109.5° |
| CAJ | CAI | H11 | 109.2° | 109.4° |
| CAJ | CAI | H12 | 109.2° | 109.5° |
| CAI | CAJ | H13 | 109.0° | 109.5° |
| CAI | CAJ | H14 | 109.0° | 109.5° |
| N7 | C8 | N9 | 110.7° | 109.0° |
| C8 | N7 | C5 | 106.8° | 107.6° |
| C8 | N9 | C4 | 106.5° | 108.8° |
| C8 | N9 | H18 | 126.7° | 125.6° |
| N7 | C5 | C4 | 107.7° | 107.2° |
| N7 | C5 | C6 | 132.1° | 133.6° |
| CAI | CAH | CAG | 108.6° | 109.4° |
| CAI | CAH | H9 | 109.7° | 109.4° |
| CAI | CAH | H10 | 109.7° | 109.5° |
| CAH | CAI | H11 | 109.1° | 109.5° |
| CAH | CAI | H12 | 109.1° | 109.5° |
| CAH | CAG | CAF | 108.7° | 109.5° |
| CAH | CAG | H7 | 109.7° | 109.4° |
| CAH | CAG | H8 | 109.7° | 109.5° |
| CAG | CAH | H9 | 109.7° | 109.4° |
| CAG | CAH | H10 | 109.7° | 109.5° |
| N9 | C4 | C5 | 108.3° | 107.5° |
| N9 | C4 | N3 | 130.3° | 133.2° |
| C4 | N9 | H18 | 126.7° | 125.6° |
| C4 | C5 | C6 | 120.2° | 119.2° |
| C5 | C4 | N3 | 121.4° | 119.3° |
| C5 | C6 | O6 | 122.3° | 120.3° |
| C5 | C6 | N1 | 119.5° | 119.3° |
| CAG | CAF | CAA | 110.8° | 109.5° |
| CAG | CAF | H5 | 109.1° | 109.5° |
| CAG | CAF | H6 | 109.1° | 109.5° |
| CAF | CAG | H7 | 109.7° | 109.5° |
| CAF | CAG | H8 | 109.7° | 109.5° |
| C4 | N3 | CAB | 121.7° | 119.8° |
| C4 | N3 | C2 | 120.1° | 120.2° |
| O6 | C6 | N1 | 118.1° | 120.3° |
| C6 | N1 | C2 | 119.1° | 120.6° |
| C6 | N1 | H1 | 120.4° | 119.7° |
| CAB | N3 | C2 | 118.2° | 119.9° |
| N3 | CAB | H15 | 109.5° | 109.4° |
| N3 | CAB | H16 | 109.5° | 109.5° |
| N3 | CAB | H17 | 109.5° | 109.5° |
| N3 | C2 | N1 | 119.6° | 121.3° |
| N3 | C2 | O2 | 119.3° | 119.4° |
| CAF | CAA | H2 | 109.5° | 109.5° |
| CAF | CAA | H3 | 109.5° | 109.5° |
| CAF | CAA | H4 | 109.4° | 109.5° |
| CAA | CAF | H5 | 109.1° | 109.5° |
| CAA | CAF | H6 | 109.1° | 109.5° |
| N1 | C2 | O2 | 121.1° | 119.3° |
| C2 | N1 | H1 | 120.5° | 119.7° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.5° |
| H3 | CAA | H4 | 109.5° | 109.4° |
| H5 | CAF | H6 | 109.5° | 109.4° |
| H7 | CAG | H8 | 109.5° | 109.5° |
| H9 | CAH | H10 | 109.5° | 109.5° |
| H11 | CAI | H12 | 109.4° | 109.4° |
| H13 | CAJ | H14 | 109.5° | 109.4° |
| H15 | CAB | H16 | 109.5° | 109.5° |
| H15 | CAB | H17 | 109.5° | 109.5° |
| H16 | CAB | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S8 | C8 | N7 | CAJ | 1.2° | 0.0° |
| S8 | C8 | N7 | N9 | 179.4° | 180.0° |
| S8 | C8 | N7 | C5 | 179.3° | 179.8° |
| S8 | C8 | N9 | C4 | 178.9° | 179.6° |
| S8 | C8 | N9 | H18 | 1.1° | 0.1° |
| N7 | CAJ | CAI | H13 | 120.3° | 120.0° |
| N7 | CAJ | CAI | H14 | 120.3° | 120.1° |
| CAJ | N7 | C8 | C5 | 179.5° | 179.9° |
| CAJ | N7 | C8 | N9 | 179.4° | 179.9° |
| N7 | CAJ | CAI | CAH | 143.0° | 180.0° |
| CAJ | N7 | C5 | C4 | 179.9° | 179.8° |
| CAJ | N7 | C5 | C6 | 0.7° | 0.1° |
| N7 | CAJ | CAI | H11 | 96.8° | 60.0° |
| N7 | CAJ | CAI | H12 | 22.8° | 59.9° |
| N7 | CAJ | H13 | H14 | 119.1° | 120.0° |
| CAI | CAJ | N7 | C8 | 65.2° | 90.0° |
| CAI | CAJ | N7 | C5 | 114.3° | 90.2° |
| CAJ | CAI | CAH | H11 | 120.2° | 120.0° |
| CAJ | CAI | CAH | H12 | 120.2° | 120.0° |
| CAJ | CAI | CAH | CAG | 176.2° | 180.0° |
| CAJ | CAI | CAH | H9 | 56.3° | 60.0° |
| CAJ | CAI | CAH | H10 | 63.9° | 60.0° |
| CAJ | CAI | H11 | H12 | 119.4° | 119.9° |
| CAI | CAJ | H13 | H14 | 119.1° | 120.0° |
| N7 | C8 | N9 | C4 | 0.5° | 0.4° |
| C8 | N7 | C5 | C4 | 0.3° | 0.0° |
| C8 | N7 | C5 | C6 | 179.8° | 179.9° |
| C8 | N7 | CAJ | H13 | 174.5° | 30.1° |
| C8 | N7 | CAJ | H14 | 55.1° | 150.0° |
| N7 | C8 | N9 | H18 | 179.5° | 180.0° |
| N9 | C8 | N7 | C5 | 0.1° | 0.2° |
| C8 | N9 | C4 | H18 | 180.0° | 179.6° |
| C8 | N9 | C4 | C5 | 0.7° | 0.4° |
| C8 | N9 | C4 | N3 | 179.8° | 179.8° |
| N7 | C5 | C4 | N9 | 0.7° | 0.3° |
| N7 | C5 | C4 | C6 | 179.5° | 179.9° |
| N7 | C5 | C4 | N3 | 179.8° | 179.9° |
| N7 | C5 | C6 | O6 | 0.5° | 0.0° |
| N7 | C5 | C6 | N1 | 179.0° | 179.9° |
| C5 | N7 | CAJ | H13 | 6.0° | 149.8° |
| C5 | N7 | CAJ | H14 | 125.4° | 29.8° |
| CAI | CAH | CAG | H9 | 119.8° | 119.9° |
| CAI | CAH | CAG | H10 | 119.9° | 120.0° |
| CAI | CAH | CAG | CAF | 148.5° | 180.0° |
| CAI | CAH | CAG | H7 | 91.6° | 60.1° |
| CAI | CAH | CAG | H8 | 28.6° | 60.0° |
| CAI | CAH | H9 | H10 | 120.4° | 120.0° |
| CAH | CAI | H11 | H12 | 119.4° | 120.0° |
| CAH | CAI | CAJ | H13 | 22.7° | 60.0° |
| CAH | CAI | CAJ | H14 | 96.7° | 59.9° |
| CAH | CAG | CAF | H7 | 119.9° | 120.0° |
| CAH | CAG | CAF | H8 | 119.9° | 120.0° |
| CAH | CAG | CAF | CAA | 175.5° | 180.0° |
| CAH | CAG | CAF | H5 | 55.3° | 60.0° |
| CAH | CAG | CAF | H6 | 64.2° | 59.9° |
| CAH | CAG | H7 | H8 | 120.4° | 120.0° |
| CAG | CAH | H9 | H10 | 120.4° | 120.0° |
| CAG | CAH | CAI | H11 | 63.6° | 60.0° |
| CAG | CAH | CAI | H12 | 55.9° | 59.9° |
| N9 | C4 | C5 | N3 | 179.5° | 179.8° |
| N9 | C4 | C5 | C6 | 179.8° | 179.8° |
| N9 | C4 | N3 | CAB | 1.0° | 0.2° |
| N9 | C4 | N3 | C2 | 179.7° | 179.7° |
| C4 | C5 | C6 | O6 | 179.9° | 179.9° |
| C4 | C5 | C6 | N1 | 0.4° | 0.0° |
| C5 | C4 | N3 | CAB | 179.7° | 179.9° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C5 | C4 | N9 | H18 | 179.3° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.0° |
| C5 | C6 | O6 | N1 | 179.5° | 180.0° |
| C5 | C6 | N1 | C2 | 1.0° | 0.0° |
| C5 | C6 | N1 | H1 | 179.0° | 180.0° |
| CAG | CAF | CAA | H5 | 120.2° | 120.0° |
| CAG | CAF | CAA | H6 | 120.2° | 120.0° |
| CAG | CAF | CAA | H2 | 180.0° | 180.0° |
| CAG | CAF | CAA | H3 | 60.0° | 60.0° |
| CAG | CAF | CAA | H4 | 60.0° | 60.0° |
| CAG | CAF | H5 | H6 | 119.4° | 120.0° |
| CAF | CAG | H7 | H8 | 120.4° | 120.0° |
| CAF | CAG | CAH | H9 | 28.7° | 60.0° |
| CAF | CAG | CAH | H10 | 91.6° | 60.0° |
| C4 | N3 | CAB | C2 | 179.4° | 179.9° |
| C4 | N3 | C2 | N1 | 0.3° | 0.1° |
| C4 | N3 | C2 | O2 | 179.9° | 180.0° |
| C4 | N3 | CAB | H15 | 180.0° | 90.0° |
| C4 | N3 | CAB | H16 | 60.0° | 150.0° |
| C4 | N3 | CAB | H17 | 60.0° | 30.0° |
| N3 | C4 | N9 | H18 | 0.2° | 0.3° |
| O6 | C6 | N1 | C2 | 179.5° | 180.0° |
| O6 | C6 | N1 | H1 | 0.5° | 0.0° |
| C6 | N1 | C2 | N3 | 1.0° | 0.0° |
| C6 | N1 | C2 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | O2 | 179.5° | 180.0° |
| CAB | N3 | C2 | N1 | 179.0° | 179.9° |
| CAB | N3 | C2 | O2 | 0.5° | 0.1° |
| N3 | CAB | H15 | H16 | 120.0° | 120.0° |
| N3 | CAB | H15 | H17 | 120.0° | 120.1° |
| N3 | CAB | H16 | H17 | 120.0° | 120.1° |
| N3 | C2 | N1 | O2 | 179.5° | 179.9° |
| N3 | C2 | N1 | H1 | 179.0° | 180.0° |
| C2 | N3 | CAB | H15 | 0.6° | 90.1° |
| C2 | N3 | CAB | H16 | 120.6° | 29.9° |
| C2 | N3 | CAB | H17 | 119.4° | 149.9° |
| CAF | CAA | H2 | H3 | 120.0° | 120.0° |
| CAF | CAA | H2 | H4 | 120.0° | 120.0° |
| CAF | CAA | H3 | H4 | 120.0° | 120.0° |
| CAA | CAF | H5 | H6 | 119.4° | 120.0° |
| CAA | CAF | CAG | H7 | 64.6° | 60.0° |
| CAA | CAF | CAG | H8 | 55.7° | 60.0° |
| O2 | C2 | N1 | H1 | 0.5° | 0.0° |
| H2 | CAA | H3 | H4 | 120.0° | 120.0° |
| H2 | CAA | CAF | H5 | 59.8° | 60.0° |
| H2 | CAA | CAF | H6 | 59.8° | 60.0° |
| H3 | CAA | CAF | H5 | 179.8° | 60.0° |
| H3 | CAA | CAF | H6 | 60.2° | 180.0° |
| H4 | CAA | CAF | H5 | 60.2° | 180.0° |
| H4 | CAA | CAF | H6 | 179.8° | 60.0° |
| H5 | CAF | CAG | H7 | 175.2° | 180.0° |
| H5 | CAF | CAG | H8 | 64.6° | 60.0° |
| H6 | CAF | CAG | H7 | 55.6° | 60.0° |
| H6 | CAF | CAG | H8 | 175.9° | 180.0° |
| H7 | CAG | CAH | H9 | 148.5° | 180.0° |
| H7 | CAG | CAH | H10 | 28.3° | 60.0° |
| H8 | CAG | CAH | H9 | 91.2° | 60.0° |
| H8 | CAG | CAH | H10 | 148.5° | 180.0° |
| H9 | CAH | CAI | H11 | 176.5° | 180.0° |
| H9 | CAH | CAI | H12 | 63.9° | 60.0° |
| H10 | CAH | CAI | H11 | 56.3° | 60.0° |
| H10 | CAH | CAI | H12 | 175.8° | 180.0° |
| H11 | CAI | CAJ | H13 | 142.9° | 180.0° |
| H11 | CAI | CAJ | H14 | 23.5° | 60.1° |
| H12 | CAI | CAJ | H13 | 97.5° | 60.1° |
| H12 | CAI | CAJ | H14 | 143.1° | 180.0° |
| H15 | CAB | H16 | H17 | 120.0° | 120.0° |
