NZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAK | CAJ | sing | 1.43Å | 1.43Å | |
| CAJ | CAI | sing | 1.51Å | 1.53Å | |
| CAA | CAB | sing | 1.51Å | 1.53Å | |
| CAB | CAE | sing | 1.51Å | 1.53Å | |
| CAB | CAC | doub | 1.31Å | 1.35Å | |
| CAC | CAF | sing | 1.51Å | 1.53Å | |
| CAF | CAG | sing | 1.53Å | 1.53Å | |
| CAI | CAH | doub | 1.31Å | 1.35Å | |
| CAG | CAH | sing | 1.51Å | 1.53Å | |
| CAH | CAD | sing | 1.51Å | 1.52Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAD | H12 | sing | 1.09Å | 1.10Å | |
| CAD | H13 | sing | 1.09Å | 1.10Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| OAK | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAK | CAJ | CAI | 109.6° | 109.5° |
| OAK | CAJ | H16 | 109.4° | 109.4° |
| OAK | CAJ | H17 | 109.5° | 109.5° |
| CAJ | OAK | H18 | 109.5° | 114.0° |
| CAJ | CAI | CAH | 115.6° | 120.0° |
| CAJ | CAI | H15 | 122.2° | 120.0° |
| CAI | CAJ | H16 | 109.5° | 109.5° |
| CAI | CAJ | H17 | 109.5° | 109.5° |
| CAA | CAB | CAE | 119.9° | 120.0° |
| CAA | CAB | CAC | 119.4° | 120.0° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.5° | 109.4° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAE | CAB | CAC | 120.7° | 120.0° |
| CAB | CAE | H4 | 109.5° | 109.5° |
| CAB | CAE | H5 | 109.5° | 109.5° |
| CAB | CAE | H6 | 109.4° | 109.5° |
| CAB | CAC | CAF | 115.9° | 120.0° |
| CAB | CAC | H7 | 122.1° | 120.0° |
| CAC | CAF | CAG | 108.7° | 109.5° |
| CAF | CAC | H7 | 122.0° | 120.0° |
| CAC | CAF | H8 | 109.7° | 109.5° |
| CAC | CAF | H9 | 109.7° | 109.5° |
| CAF | CAG | CAH | 109.7° | 109.5° |
| CAG | CAF | H8 | 109.7° | 109.5° |
| CAG | CAF | H9 | 109.7° | 109.4° |
| CAF | CAG | H10 | 109.4° | 109.4° |
| CAF | CAG | H11 | 109.4° | 109.5° |
| CAI | CAH | CAG | 120.5° | 120.0° |
| CAI | CAH | CAD | 119.8° | 120.0° |
| CAH | CAI | H15 | 122.2° | 120.0° |
| CAG | CAH | CAD | 119.7° | 120.0° |
| CAH | CAG | H10 | 109.4° | 109.5° |
| CAH | CAG | H11 | 109.4° | 109.5° |
| CAH | CAD | H12 | 109.5° | 109.5° |
| CAH | CAD | H13 | 109.4° | 109.5° |
| CAH | CAD | H14 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAE | H5 | 109.4° | 109.5° |
| H4 | CAE | H6 | 109.5° | 109.4° |
| H5 | CAE | H6 | 109.5° | 109.5° |
| H8 | CAF | H9 | 109.5° | 109.4° |
| H10 | CAG | H11 | 109.5° | 109.5° |
| H12 | CAD | H13 | 109.5° | 109.5° |
| H12 | CAD | H14 | 109.4° | 109.5° |
| H13 | CAD | H14 | 109.5° | 109.4° |
| H16 | CAJ | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAK | CAJ | CAI | H16 | 120.0° | 120.0° |
| OAK | CAJ | CAI | H17 | 120.0° | 120.0° |
| OAK | CAJ | CAI | CAH | 171.6° | 133.6° |
| OAK | CAJ | CAI | H15 | 8.4° | 46.5° |
| OAK | CAJ | H16 | H17 | 119.9° | 120.0° |
| CAJ | CAI | CAH | H15 | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAG | 0.2° | 5.9° |
| CAJ | CAI | CAH | CAD | 179.8° | 174.1° |
| CAI | CAJ | H16 | H17 | 120.0° | 120.0° |
| CAI | CAJ | OAK | H18 | 180.0° | 179.9° |
| CAA | CAB | CAE | CAC | 179.9° | 180.0° |
| CAA | CAB | CAC | CAF | 179.9° | 5.4° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAB | CAE | H4 | 180.0° | 90.0° |
| CAA | CAB | CAE | H5 | 60.0° | 150.0° |
| CAA | CAB | CAE | H6 | 60.0° | 30.0° |
| CAA | CAB | CAC | H7 | 0.2° | 174.6° |
| CAE | CAB | CAC | CAF | 0.3° | 174.6° |
| CAE | CAB | CAA | H1 | 180.0° | 5.1° |
| CAE | CAB | CAA | H2 | 60.0° | 114.9° |
| CAE | CAB | CAA | H3 | 60.0° | 125.1° |
| CAB | CAE | H4 | H5 | 120.0° | 120.0° |
| CAB | CAE | H4 | H6 | 120.0° | 120.0° |
| CAB | CAE | H5 | H6 | 120.0° | 120.1° |
| CAE | CAB | CAC | H7 | 179.7° | 5.4° |
| CAB | CAC | CAF | H7 | 180.0° | 180.0° |
| CAB | CAC | CAF | CAG | 156.8° | 124.8° |
| CAC | CAB | CAA | H1 | 0.1° | 174.9° |
| CAC | CAB | CAA | H2 | 119.9° | 65.1° |
| CAC | CAB | CAA | H3 | 120.1° | 54.9° |
| CAC | CAB | CAE | H4 | 0.1° | 90.0° |
| CAC | CAB | CAE | H5 | 120.1° | 30.0° |
| CAC | CAB | CAE | H6 | 119.9° | 150.0° |
| CAB | CAC | CAF | H8 | 36.9° | 115.1° |
| CAB | CAC | CAF | H9 | 83.4° | 4.9° |
| CAC | CAF | CAG | H8 | 119.9° | 120.1° |
| CAC | CAF | CAG | H9 | 119.9° | 120.0° |
| CAC | CAF | CAG | CAH | 178.5° | 179.9° |
| CAC | CAF | H8 | H9 | 120.4° | 120.0° |
| CAC | CAF | CAG | H10 | 61.5° | 60.0° |
| CAC | CAF | CAG | H11 | 58.4° | 60.0° |
| CAF | CAG | CAH | CAI | 119.9° | 93.6° |
| CAF | CAG | CAH | H10 | 120.0° | 119.9° |
| CAF | CAG | CAH | H11 | 120.0° | 120.0° |
| CAF | CAG | CAH | CAD | 60.5° | 86.4° |
| CAG | CAF | CAC | H7 | 23.2° | 55.2° |
| CAG | CAF | H8 | H9 | 120.4° | 120.0° |
| CAF | CAG | H10 | H11 | 119.9° | 120.0° |
| CAI | CAH | CAG | CAD | 179.5° | 180.0° |
| CAI | CAH | CAG | H10 | 0.1° | 146.5° |
| CAI | CAH | CAG | H11 | 120.0° | 26.4° |
| CAI | CAH | CAD | H12 | 180.0° | 90.0° |
| CAI | CAH | CAD | H13 | 60.0° | 30.0° |
| CAI | CAH | CAD | H14 | 60.0° | 150.0° |
| CAH | CAI | CAJ | H16 | 68.4° | 106.4° |
| CAH | CAI | CAJ | H17 | 51.6° | 13.6° |
| CAH | CAG | CAF | H8 | 58.6° | 60.0° |
| CAH | CAG | CAF | H9 | 61.7° | 60.0° |
| CAH | CAG | H10 | H11 | 119.9° | 120.0° |
| CAG | CAH | CAD | H12 | 0.4° | 90.0° |
| CAG | CAH | CAD | H13 | 120.5° | 150.0° |
| CAG | CAH | CAD | H14 | 119.5° | 30.0° |
| CAG | CAH | CAI | H15 | 179.7° | 174.0° |
| CAD | CAH | CAG | H10 | 179.4° | 33.6° |
| CAD | CAH | CAG | H11 | 59.5° | 153.6° |
| CAH | CAD | H12 | H13 | 120.0° | 120.1° |
| CAH | CAD | H12 | H14 | 120.0° | 120.0° |
| CAH | CAD | H13 | H14 | 120.0° | 120.0° |
| CAD | CAH | CAI | H15 | 0.2° | 6.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAE | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | CAF | H8 | 143.1° | 64.8° |
| H7 | CAC | CAF | H9 | 96.6° | 175.2° |
| H8 | CAF | CAG | H10 | 178.6° | 179.9° |
| H8 | CAF | CAG | H11 | 61.4° | 60.0° |
| H9 | CAF | CAG | H10 | 58.4° | 60.0° |
| H9 | CAF | CAG | H11 | 178.3° | 180.0° |
| H12 | CAD | H13 | H14 | 120.0° | 120.0° |
| H15 | CAI | CAJ | H16 | 111.6° | 73.5° |
| H15 | CAI | CAJ | H17 | 128.4° | 166.5° |
| H16 | CAJ | OAK | H18 | 60.0° | 60.0° |
| H17 | CAJ | OAK | H18 | 59.9° | 59.9° |
