A1IXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAC | doub | 1.39Å | 1.33Å | Aromatic |
| CAF | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | SAU | sing | 1.76Å | 1.65Å | Aromatic |
| CAC | CAD | sing | 1.40Å | 1.34Å | Aromatic |
| SAU | CAB | sing | 1.76Å | 1.60Å | Aromatic |
| CAB | NAA | sing | 1.38Å | 1.33Å | |
| CAB | NAE | doub | 1.29Å | 1.32Å | Aromatic |
| NAE | CAD | sing | 1.34Å | 1.34Å | Aromatic |
| CAD | CAI | doub | 1.41Å | 1.32Å | Aromatic |
| CAI | CAH | sing | 1.36Å | 1.38Å | Aromatic |
| CAH | CAG | doub | 1.40Å | 1.38Å | Aromatic |
| CAG | CAJ | sing | 1.47Å | 1.38Å | |
| CAJ | OAK | doub | 1.22Å | 1.22Å | |
| CAJ | NAL | sing | 1.35Å | 1.33Å | |
| NAL | CAM | sing | 1.46Å | 1.47Å | |
| CAM | CAN | sing | 1.53Å | 1.53Å | |
| CAN | CAO | sing | 1.51Å | 1.39Å | |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| CAR | BRAV | sing | 1.89Å | 1.85Å | |
| CAR | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| NAL | H5 | sing | 0.97Å | 1.00Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAS | H12 | sing | 1.08Å | 1.08Å | |
| CAT | H13 | sing | 1.08Å | 1.08Å | |
| NAA | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAF | CAG | 120.0° | 120.0° |
| CAF | CAC | SAU | 131.8° | 131.1° |
| CAF | CAC | CAD | 121.1° | 120.5° |
| CAC | CAF | H1 | 120.0° | 120.0° |
| CAF | CAG | CAH | 119.3° | 119.6° |
| CAF | CAG | CAJ | 122.5° | 120.2° |
| CAG | CAF | H1 | 120.0° | 120.0° |
| SAU | CAC | CAD | 107.1° | 108.4° |
| CAC | SAU | CAB | 95.9° | 90.4° |
| CAC | CAD | NAE | 113.5° | 112.9° |
| CAC | CAD | CAI | 119.8° | 118.6° |
| SAU | CAB | NAA | 126.2° | 124.9° |
| SAU | CAB | NAE | 109.3° | 110.4° |
| NAA | CAB | NAE | 124.5° | 124.8° |
| CAB | NAA | H2 | 109.5° | 120.0° |
| CAB | NAA | H14 | 109.4° | 120.0° |
| CAB | NAE | CAD | 114.2° | 117.9° |
| NAE | CAD | CAI | 126.7° | 128.6° |
| CAD | CAI | CAH | 122.4° | 120.8° |
| CAD | CAI | H3 | 118.8° | 119.6° |
| CAI | CAH | CAG | 117.4° | 120.6° |
| CAH | CAI | H3 | 118.8° | 119.6° |
| CAI | CAH | H4 | 121.3° | 119.7° |
| CAH | CAG | CAJ | 118.2° | 120.2° |
| CAG | CAH | H4 | 121.3° | 119.7° |
| CAG | CAJ | OAK | 120.7° | 120.0° |
| CAG | CAJ | NAL | 115.1° | 120.0° |
| OAK | CAJ | NAL | 124.1° | 120.0° |
| CAJ | NAL | CAM | 121.8° | 120.0° |
| CAJ | NAL | H5 | 119.1° | 120.0° |
| NAL | CAM | CAN | 109.6° | 109.5° |
| CAM | NAL | H5 | 119.1° | 120.0° |
| NAL | CAM | H6 | 109.4° | 109.5° |
| NAL | CAM | H7 | 109.4° | 109.5° |
| CAM | CAN | CAO | 110.9° | 109.5° |
| CAN | CAM | H6 | 109.4° | 109.5° |
| CAN | CAM | H7 | 109.4° | 109.5° |
| CAM | CAN | H8 | 109.1° | 109.4° |
| CAM | CAN | H9 | 109.1° | 109.5° |
| CAN | CAO | CAP | 121.4° | 120.0° |
| CAN | CAO | CAT | 118.9° | 120.0° |
| CAO | CAN | H8 | 109.1° | 109.5° |
| CAO | CAN | H9 | 109.1° | 109.5° |
| CAP | CAO | CAT | 119.7° | 120.1° |
| CAO | CAP | CAQ | 120.4° | 120.0° |
| CAO | CAP | H10 | 119.8° | 120.0° |
| CAO | CAT | CAS | 120.2° | 120.0° |
| CAO | CAT | H13 | 119.9° | 120.0° |
| CAP | CAQ | CAR | 119.5° | 120.0° |
| CAQ | CAP | H10 | 119.8° | 120.0° |
| CAP | CAQ | H11 | 120.3° | 120.0° |
| CAQ | CAR | BRAV | 119.5° | 120.0° |
| CAQ | CAR | CAS | 120.6° | 120.0° |
| CAR | CAQ | H11 | 120.3° | 120.0° |
| BRAV | CAR | CAS | 119.9° | 120.0° |
| CAR | CAS | CAT | 119.6° | 120.0° |
| CAR | CAS | H12 | 120.2° | 120.0° |
| CAT | CAS | H12 | 120.2° | 120.1° |
| CAS | CAT | H13 | 119.9° | 120.0° |
| H2 | NAA | H14 | 109.5° | 120.0° |
| H6 | CAM | H7 | 109.5° | 109.4° |
| H8 | CAN | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAF | CAG | H1 | 180.0° | 179.8° |
| CAF | CAC | SAU | CAD | 179.8° | 179.9° |
| CAF | CAC | SAU | CAB | 179.8° | 179.9° |
| CAF | CAC | CAD | NAE | 179.7° | 180.0° |
| CAF | CAC | CAD | CAI | 0.0° | 0.1° |
| CAC | CAF | CAG | CAH | 0.7° | 0.0° |
| CAC | CAF | CAG | CAJ | 179.9° | 180.0° |
| CAG | CAF | CAC | SAU | 179.8° | 180.0° |
| CAG | CAF | CAC | CAD | 0.4° | 0.1° |
| CAF | CAG | CAH | CAI | 0.8° | 0.0° |
| CAF | CAG | CAH | CAJ | 179.2° | 180.0° |
| CAF | CAG | CAJ | OAK | 160.9° | 0.0° |
| CAF | CAG | CAJ | NAL | 19.9° | 180.0° |
| CAF | CAG | CAH | H4 | 179.2° | 180.0° |
| CAC | SAU | CAB | NAA | 180.0° | 180.0° |
| CAC | SAU | CAB | NAE | 0.1° | 0.0° |
| SAU | CAC | CAD | NAE | 0.2° | 0.1° |
| SAU | CAC | CAD | CAI | 179.9° | 180.0° |
| SAU | CAC | CAF | H1 | 0.2° | 0.2° |
| CAD | CAC | SAU | CAB | 0.0° | 0.0° |
| CAC | CAD | NAE | CAB | 0.3° | 0.1° |
| CAC | CAD | NAE | CAI | 179.7° | 179.9° |
| CAC | CAD | CAI | CAH | 0.1° | 0.0° |
| CAD | CAC | CAF | H1 | 179.6° | 179.7° |
| CAC | CAD | CAI | H3 | 179.9° | 180.0° |
| SAU | CAB | NAA | NAE | 179.8° | 180.0° |
| SAU | CAB | NAE | CAD | 0.3° | 0.1° |
| SAU | CAB | NAA | H2 | 0.0° | 0.0° |
| SAU | CAB | NAA | H14 | 120.0° | 180.0° |
| NAA | CAB | NAE | CAD | 179.9° | 180.0° |
| CAB | NAA | H2 | H14 | 120.0° | 179.9° |
| CAB | NAE | CAD | CAI | 180.0° | 180.0° |
| NAE | CAB | NAA | H2 | 179.8° | 179.9° |
| NAE | CAB | NAA | H14 | 60.2° | 0.0° |
| NAE | CAD | CAI | CAH | 179.6° | 179.9° |
| NAE | CAD | CAI | H3 | 0.4° | 0.1° |
| CAD | CAI | CAH | H3 | 180.0° | 180.0° |
| CAD | CAI | CAH | CAG | 0.4° | 0.0° |
| CAD | CAI | CAH | H4 | 179.5° | 180.0° |
| CAI | CAH | CAG | H4 | 180.0° | 180.0° |
| CAI | CAH | CAG | CAJ | 179.9° | 180.0° |
| CAH | CAG | CAJ | OAK | 19.9° | 180.0° |
| CAH | CAG | CAJ | NAL | 159.2° | 0.0° |
| CAH | CAG | CAF | H1 | 179.3° | 179.7° |
| CAG | CAH | CAI | H3 | 179.6° | 180.0° |
| CAG | CAJ | OAK | NAL | 179.1° | 179.9° |
| CAG | CAJ | NAL | CAM | 177.8° | 180.0° |
| CAJ | CAG | CAF | H1 | 0.1° | 0.3° |
| CAJ | CAG | CAH | H4 | 0.1° | 0.0° |
| CAG | CAJ | NAL | H5 | 2.2° | 0.0° |
| OAK | CAJ | NAL | CAM | 1.3° | 0.1° |
| OAK | CAJ | NAL | H5 | 178.6° | 179.9° |
| CAJ | NAL | CAM | H5 | 180.0° | 180.0° |
| CAJ | NAL | CAM | CAN | 61.9° | 180.0° |
| CAJ | NAL | CAM | H6 | 58.2° | 60.0° |
| CAJ | NAL | CAM | H7 | 178.1° | 60.0° |
| NAL | CAM | CAN | H6 | 120.1° | 120.0° |
| NAL | CAM | CAN | H7 | 120.0° | 120.0° |
| NAL | CAM | CAN | CAO | 71.3° | 180.0° |
| NAL | CAM | H6 | H7 | 119.9° | 120.0° |
| NAL | CAM | CAN | H8 | 48.9° | 60.0° |
| NAL | CAM | CAN | H9 | 168.5° | 59.9° |
| CAM | CAN | CAO | H8 | 120.2° | 119.9° |
| CAM | CAN | CAO | H9 | 120.2° | 120.0° |
| CAM | CAN | CAO | CAP | 4.9° | 90.0° |
| CAM | CAN | CAO | CAT | 174.8° | 90.3° |
| CAN | CAM | NAL | H5 | 118.2° | 0.0° |
| CAN | CAM | H6 | H7 | 119.9° | 120.0° |
| CAM | CAN | H8 | H9 | 119.4° | 120.0° |
| CAN | CAO | CAP | CAT | 179.7° | 179.7° |
| CAN | CAO | CAP | CAQ | 180.0° | 179.9° |
| CAN | CAO | CAT | CAS | 179.9° | 179.8° |
| CAO | CAN | CAM | H6 | 168.6° | 60.0° |
| CAO | CAN | CAM | H7 | 48.7° | 60.0° |
| CAO | CAN | H8 | H9 | 119.4° | 120.1° |
| CAN | CAO | CAP | H10 | 0.0° | 0.0° |
| CAN | CAO | CAT | H13 | 0.2° | 0.1° |
| CAO | CAP | CAQ | H10 | 180.0° | 180.0° |
| CAO | CAP | CAQ | CAR | 0.4° | 0.0° |
| CAP | CAO | CAT | CAS | 0.2° | 0.5° |
| CAP | CAO | CAN | H8 | 115.3° | 30.0° |
| CAP | CAO | CAN | H9 | 125.1° | 150.0° |
| CAO | CAP | CAQ | H11 | 179.6° | 180.0° |
| CAP | CAO | CAT | H13 | 179.9° | 179.8° |
| CAT | CAO | CAP | CAQ | 0.3° | 0.2° |
| CAO | CAT | CAS | CAR | 0.2° | 0.5° |
| CAO | CAT | CAS | H13 | 180.0° | 179.7° |
| CAT | CAO | CAN | H8 | 65.0° | 149.8° |
| CAT | CAO | CAN | H9 | 54.6° | 29.7° |
| CAT | CAO | CAP | H10 | 179.7° | 179.7° |
| CAO | CAT | CAS | H12 | 179.8° | 179.7° |
| CAP | CAQ | CAR | H11 | 180.0° | 180.0° |
| CAP | CAQ | CAR | BRAV | 179.6° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.4° | 0.0° |
| CAQ | CAR | BRAV | CAS | 179.9° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.3° | 0.3° |
| CAR | CAQ | CAP | H10 | 179.6° | 180.0° |
| CAQ | CAR | CAS | H12 | 179.7° | 179.9° |
| BRAV | CAR | CAS | CAT | 179.7° | 179.8° |
| BRAV | CAR | CAQ | H11 | 0.4° | 0.0° |
| BRAV | CAR | CAS | H12 | 0.3° | 0.1° |
| CAR | CAS | CAT | H12 | 180.0° | 179.8° |
| CAS | CAR | CAQ | H11 | 179.6° | 180.0° |
| CAR | CAS | CAT | H13 | 179.9° | 179.8° |
| H3 | CAI | CAH | H4 | 0.4° | 0.1° |
| H5 | NAL | CAM | H6 | 121.8° | 120.0° |
| H5 | NAL | CAM | H7 | 1.8° | 120.0° |
| H6 | CAM | CAN | H8 | 71.2° | 179.9° |
| H6 | CAM | CAN | H9 | 48.4° | 60.1° |
| H7 | CAM | CAN | H8 | 168.9° | 60.0° |
| H7 | CAM | CAN | H9 | 71.5° | 180.0° |
| H10 | CAP | CAQ | H11 | 0.4° | 0.0° |
| H12 | CAS | CAT | H13 | 0.1° | 0.1° |
