A1IXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLAU | CAQ | sing | 1.74Å | 1.84Å | |
| SAV | CAC | sing | 1.76Å | 1.79Å | Aromatic |
| SAV | CAB | sing | 1.76Å | 1.73Å | Aromatic |
| OAK | CAJ | doub | 1.22Å | 1.23Å | |
| CAF | CAC | doub | 1.39Å | 1.34Å | Aromatic |
| CAF | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.40Å | 1.36Å | Aromatic |
| NAA | CAB | sing | 1.38Å | 1.34Å | |
| CAB | NAE | doub | 1.29Å | 1.32Å | Aromatic |
| CAJ | CAG | sing | 1.47Å | 1.39Å | |
| CAJ | NAL | sing | 1.35Å | 1.35Å | |
| CAG | CAH | doub | 1.40Å | 1.38Å | Aromatic |
| CAD | NAE | sing | 1.34Å | 1.36Å | Aromatic |
| CAD | CAI | doub | 1.41Å | 1.35Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | NAL | sing | 1.47Å | 1.48Å | |
| CAM | CAN | sing | 1.53Å | 1.52Å | |
| CAP | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAI | sing | 1.36Å | 1.38Å | Aromatic |
| CAR | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.51Å | 1.40Å | |
| CAO | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| NAL | H6 | sing | 0.97Å | 1.00Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAT | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLAU | CAQ | CAP | 121.5° | 120.0° |
| CLAU | CAQ | CAR | 120.5° | 120.0° |
| CAC | SAV | CAB | 91.8° | 90.4° |
| SAV | CAC | CAF | 132.8° | 131.1° |
| SAV | CAC | CAD | 107.3° | 108.4° |
| SAV | CAB | NAA | 128.7° | 124.8° |
| SAV | CAB | NAE | 109.1° | 110.3° |
| OAK | CAJ | CAG | 119.8° | 120.1° |
| OAK | CAJ | NAL | 123.5° | 120.0° |
| CAC | CAF | CAG | 120.3° | 119.9° |
| CAF | CAC | CAD | 119.8° | 120.5° |
| CAC | CAF | H1 | 119.9° | 120.0° |
| CAF | CAG | CAJ | 119.9° | 120.2° |
| CAF | CAG | CAH | 120.6° | 119.7° |
| CAG | CAF | H1 | 119.9° | 120.0° |
| CAC | CAD | NAE | 114.1° | 112.9° |
| CAC | CAD | CAI | 120.4° | 118.6° |
| NAA | CAB | NAE | 122.2° | 124.9° |
| CAB | NAA | H2 | 109.5° | 120.0° |
| CAB | NAA | H3 | 109.5° | 119.9° |
| CAB | NAE | CAD | 117.7° | 118.0° |
| CAG | CAJ | NAL | 116.3° | 120.0° |
| CAJ | CAG | CAH | 119.4° | 120.2° |
| CAJ | NAL | CAM | 120.2° | 120.0° |
| CAJ | NAL | H6 | 119.9° | 120.0° |
| CAG | CAH | CAI | 116.4° | 120.5° |
| CAG | CAH | H5 | 121.8° | 119.8° |
| NAE | CAD | CAI | 125.5° | 128.6° |
| CAD | CAI | CAH | 122.5° | 120.7° |
| CAD | CAI | H4 | 118.7° | 119.6° |
| CAP | CAQ | CAR | 118.0° | 120.0° |
| CAQ | CAP | CAO | 121.4° | 120.0° |
| CAQ | CAP | H11 | 119.3° | 120.0° |
| CAQ | CAR | CAS | 120.6° | 120.0° |
| CAQ | CAR | H12 | 119.7° | 120.1° |
| NAL | CAM | CAN | 110.7° | 109.5° |
| CAM | NAL | H6 | 119.9° | 120.0° |
| NAL | CAM | H7 | 109.2° | 109.4° |
| NAL | CAM | H8 | 109.1° | 109.5° |
| CAM | CAN | CAO | 110.4° | 109.5° |
| CAN | CAM | H7 | 109.1° | 109.4° |
| CAN | CAM | H8 | 109.2° | 109.5° |
| CAM | CAN | H9 | 109.2° | 109.4° |
| CAM | CAN | H10 | 109.2° | 109.5° |
| CAP | CAO | CAN | 121.4° | 120.0° |
| CAP | CAO | CAT | 119.9° | 120.0° |
| CAO | CAP | H11 | 119.3° | 120.0° |
| CAH | CAI | H4 | 118.8° | 119.6° |
| CAI | CAH | H5 | 121.8° | 119.7° |
| CAR | CAS | CAT | 121.6° | 120.0° |
| CAS | CAR | H12 | 119.7° | 120.0° |
| CAR | CAS | H13 | 119.2° | 120.1° |
| CAN | CAO | CAT | 118.7° | 120.0° |
| CAO | CAN | H9 | 109.2° | 109.4° |
| CAO | CAN | H10 | 109.2° | 109.5° |
| CAO | CAT | CAS | 118.5° | 120.0° |
| CAO | CAT | H14 | 120.7° | 120.0° |
| CAT | CAS | H13 | 119.2° | 119.9° |
| CAS | CAT | H14 | 120.7° | 120.0° |
| H2 | NAA | H3 | 109.4° | 120.0° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLAU | CAQ | CAP | CAR | 179.8° | 179.9° |
| CLAU | CAQ | CAP | CAO | 179.1° | 180.0° |
| CLAU | CAQ | CAR | CAS | 179.8° | 180.0° |
| CLAU | CAQ | CAP | H11 | 0.8° | 0.1° |
| CLAU | CAQ | CAR | H12 | 0.3° | 0.1° |
| SAV | CAC | CAF | CAD | 179.9° | 180.0° |
| SAV | CAC | CAF | CAG | 179.6° | 179.9° |
| CAC | SAV | CAB | NAA | 179.3° | 180.0° |
| CAC | SAV | CAB | NAE | 0.8° | 0.0° |
| SAV | CAC | CAD | NAE | 1.0° | 0.0° |
| SAV | CAC | CAD | CAI | 179.9° | 179.9° |
| SAV | CAC | CAF | H1 | 0.4° | 0.2° |
| CAB | SAV | CAC | CAF | 178.9° | 180.0° |
| CAB | SAV | CAC | CAD | 1.0° | 0.0° |
| SAV | CAB | NAA | NAE | 178.3° | 180.0° |
| SAV | CAB | NAE | CAD | 0.4° | 0.0° |
| SAV | CAB | NAA | H2 | 0.0° | 0.0° |
| SAV | CAB | NAA | H3 | 120.0° | 180.0° |
| OAK | CAJ | CAG | CAF | 2.0° | 0.0° |
| OAK | CAJ | CAG | NAL | 173.2° | 179.9° |
| OAK | CAJ | CAG | CAH | 176.5° | 179.9° |
| OAK | CAJ | NAL | CAM | 6.5° | 0.0° |
| OAK | CAJ | NAL | H6 | 173.5° | 180.0° |
| CAC | CAF | CAG | H1 | 180.0° | 179.7° |
| CAC | CAF | CAG | CAJ | 179.3° | 180.0° |
| CAC | CAF | CAG | CAH | 0.9° | 0.0° |
| CAF | CAC | CAD | NAE | 178.9° | 180.0° |
| CAF | CAC | CAD | CAI | 0.1° | 0.0° |
| CAG | CAF | CAC | CAD | 0.5° | 0.0° |
| CAF | CAG | CAJ | CAH | 178.4° | 180.0° |
| CAF | CAG | CAJ | NAL | 175.1° | 180.0° |
| CAF | CAG | CAH | CAI | 0.6° | 0.1° |
| CAF | CAG | CAH | H5 | 179.4° | 180.0° |
| CAC | CAD | NAE | CAB | 0.5° | 0.0° |
| CAC | CAD | NAE | CAI | 178.8° | 179.9° |
| CAC | CAD | CAI | CAH | 0.3° | 0.1° |
| CAD | CAC | CAF | H1 | 179.5° | 179.7° |
| CAC | CAD | CAI | H4 | 179.7° | 180.0° |
| NAA | CAB | NAE | CAD | 179.0° | 180.0° |
| CAB | NAA | H2 | H3 | 120.0° | 179.9° |
| CAB | NAE | CAD | CAI | 179.2° | 179.9° |
| NAE | CAB | NAA | H2 | 178.3° | 179.9° |
| NAE | CAB | NAA | H3 | 58.3° | 0.0° |
| CAG | CAJ | NAL | CAM | 179.4° | 180.0° |
| CAJ | CAG | CAH | CAI | 179.1° | 180.0° |
| CAJ | CAG | CAF | H1 | 0.7° | 0.3° |
| CAJ | CAG | CAH | H5 | 0.9° | 0.0° |
| CAG | CAJ | NAL | H6 | 0.6° | 0.0° |
| NAL | CAJ | CAG | CAH | 3.3° | 0.0° |
| CAJ | NAL | CAM | H6 | 180.0° | 180.0° |
| CAJ | NAL | CAM | CAN | 146.7° | 180.0° |
| CAJ | NAL | CAM | H7 | 93.1° | 60.0° |
| CAJ | NAL | CAM | H8 | 26.5° | 60.0° |
| CAG | CAH | CAI | CAD | 0.1° | 0.1° |
| CAG | CAH | CAI | H5 | 180.0° | 179.9° |
| CAH | CAG | CAF | H1 | 179.1° | 179.7° |
| CAG | CAH | CAI | H4 | 179.9° | 180.0° |
| NAE | CAD | CAI | CAH | 179.0° | 180.0° |
| NAE | CAD | CAI | H4 | 1.0° | 0.1° |
| CAD | CAI | CAH | H4 | 180.0° | 179.9° |
| CAD | CAI | CAH | H5 | 179.9° | 180.0° |
| CAQ | CAP | CAO | H11 | 180.0° | 179.9° |
| CAP | CAQ | CAR | CAS | 0.1° | 0.1° |
| CAQ | CAP | CAO | CAN | 179.4° | 180.0° |
| CAQ | CAP | CAO | CAT | 0.8° | 0.4° |
| CAP | CAQ | CAR | H12 | 179.9° | 180.0° |
| CAR | CAQ | CAP | CAO | 0.7° | 0.1° |
| CAQ | CAR | CAS | H12 | 180.0° | 179.9° |
| CAQ | CAR | CAS | CAT | 0.4° | 0.3° |
| CAR | CAQ | CAP | H11 | 179.4° | 180.0° |
| CAQ | CAR | CAS | H13 | 179.5° | 180.0° |
| NAL | CAM | CAN | H7 | 120.2° | 119.9° |
| NAL | CAM | CAN | H8 | 120.2° | 120.0° |
| NAL | CAM | CAN | CAO | 167.6° | 180.0° |
| NAL | CAM | H7 | H8 | 119.4° | 120.0° |
| NAL | CAM | CAN | H9 | 72.3° | 60.1° |
| NAL | CAM | CAN | H10 | 47.4° | 60.0° |
| CAM | CAN | CAO | CAP | 8.2° | 89.7° |
| CAM | CAN | CAO | H9 | 120.1° | 119.9° |
| CAM | CAN | CAO | H10 | 120.2° | 120.0° |
| CAM | CAN | CAO | CAT | 172.0° | 89.9° |
| CAN | CAM | NAL | H6 | 33.3° | 0.1° |
| CAN | CAM | H7 | H8 | 119.4° | 120.1° |
| CAM | CAN | H9 | H10 | 119.5° | 120.1° |
| CAP | CAO | CAN | CAT | 179.8° | 179.7° |
| CAP | CAO | CAT | CAS | 0.3° | 0.6° |
| CAP | CAO | CAN | H9 | 111.9° | 150.3° |
| CAP | CAO | CAN | H10 | 128.4° | 30.3° |
| CAP | CAO | CAT | H14 | 179.7° | 179.7° |
| CAR | CAS | CAT | CAO | 0.3° | 0.6° |
| CAR | CAS | CAT | H13 | 180.0° | 179.7° |
| CAR | CAS | CAT | H14 | 179.7° | 179.7° |
| CAN | CAO | CAT | CAS | 179.9° | 179.7° |
| CAO | CAN | CAM | H7 | 47.3° | 60.1° |
| CAO | CAN | CAM | H8 | 72.3° | 59.9° |
| CAO | CAN | H9 | H10 | 119.6° | 120.0° |
| CAN | CAO | CAP | H11 | 0.6° | 0.1° |
| CAN | CAO | CAT | H14 | 0.1° | 0.0° |
| CAO | CAT | CAS | H14 | 180.0° | 179.7° |
| CAT | CAO | CAN | H9 | 67.9° | 30.0° |
| CAT | CAO | CAN | H10 | 51.8° | 150.0° |
| CAT | CAO | CAP | H11 | 179.2° | 179.8° |
| CAO | CAT | CAS | H13 | 179.7° | 179.7° |
| CAT | CAS | CAR | H12 | 179.6° | 179.8° |
| H4 | CAI | CAH | H5 | 0.1° | 0.0° |
| H6 | NAL | CAM | H7 | 86.9° | 120.0° |
| H6 | NAL | CAM | H8 | 153.5° | 120.0° |
| H7 | CAM | CAN | H9 | 167.5° | 180.0° |
| H7 | CAM | CAN | H10 | 72.8° | 59.9° |
| H8 | CAM | CAN | H9 | 47.9° | 60.0° |
| H8 | CAM | CAN | H10 | 167.6° | 180.0° |
| H12 | CAR | CAS | H13 | 0.4° | 0.0° |
| H13 | CAS | CAT | H14 | 0.4° | 0.0° |
