A1EHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | sing | 1.40Å | 1.40Å | Aromatic |
| CAC | CAD | doub | 1.35Å | 1.39Å | Aromatic |
| CAB | CAA | doub | 1.37Å | 1.40Å | Aromatic |
| CAD | NAE | sing | 1.36Å | 1.43Å | Aromatic |
| CAA | CAF | sing | 1.40Å | 1.35Å | Aromatic |
| NAE | CAF | sing | 1.37Å | 1.36Å | Aromatic |
| NAE | CAG | sing | 1.38Å | 1.35Å | Aromatic |
| CAW | OAV | sing | 1.43Å | 1.44Å | |
| CAF | CAI | doub | 1.41Å | 1.35Å | Aromatic |
| OAK | CAJ | doub | 1.22Å | 1.24Å | |
| CAG | CAJ | sing | 1.40Å | 1.37Å | |
| CAG | CAH | doub | 1.39Å | 1.34Å | Aromatic |
| CAJ | CAL | sing | 1.51Å | 1.55Å | |
| OAV | CAQ | sing | 1.36Å | 1.38Å | |
| CAR | CAQ | doub | 1.38Å | 1.42Å | Aromatic |
| CAR | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.34Å | Aromatic |
| CAI | CAM | sing | 1.48Å | 1.39Å | |
| CAQ | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAM | CAN | doub | 1.40Å | 1.43Å | Aromatic |
| CAP | CAS | sing | 1.51Å | 1.45Å | |
| CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAN | OAX | sing | 1.36Å | 1.35Å | |
| CAS | CAT | sing | 1.53Å | 1.54Å | |
| CAS | OAU | sing | 1.43Å | 1.44Å | |
| CAY | OAX | sing | 1.43Å | 1.44Å | |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H7 | sing | 1.08Å | 1.08Å | |
| CAA | H8 | sing | 1.08Å | 1.08Å | |
| CAR | H9 | sing | 1.08Å | 1.08Å | |
| CAW | H10 | sing | 1.09Å | 1.10Å | |
| CAW | H11 | sing | 1.09Å | 1.10Å | |
| CAW | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAT | H14 | sing | 1.09Å | 1.10Å | |
| CAT | H15 | sing | 1.09Å | 1.10Å | |
| CAT | H16 | sing | 1.09Å | 1.10Å | |
| OAU | H17 | sing | 0.97Å | 0.95Å | |
| CAO | H18 | sing | 1.08Å | 1.08Å | |
| CAY | H19 | sing | 1.09Å | 1.10Å | |
| CAY | H20 | sing | 1.09Å | 1.10Å | |
| CAY | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAD | 117.8° | 120.2° |
| CAC | CAB | CAA | 121.7° | 119.5° |
| CAB | CAC | H6 | 121.1° | 119.9° |
| CAC | CAB | H7 | 119.1° | 120.3° |
| CAC | CAD | NAE | 118.3° | 120.7° |
| CAC | CAD | H5 | 120.8° | 119.6° |
| CAD | CAC | H6 | 121.1° | 119.8° |
| CAB | CAA | CAF | 120.8° | 119.4° |
| CAA | CAB | H7 | 119.1° | 120.2° |
| CAB | CAA | H8 | 119.6° | 120.3° |
| CAD | NAE | CAF | 122.4° | 120.2° |
| CAD | NAE | CAG | 129.4° | 131.4° |
| NAE | CAD | H5 | 120.9° | 119.6° |
| CAA | CAF | NAE | 118.9° | 120.0° |
| CAA | CAF | CAI | 133.0° | 131.8° |
| CAF | CAA | H8 | 119.6° | 120.3° |
| CAF | NAE | CAG | 108.2° | 108.5° |
| NAE | CAF | CAI | 108.1° | 108.2° |
| NAE | CAG | CAJ | 127.1° | 125.8° |
| NAE | CAG | CAH | 106.6° | 108.4° |
| CAW | OAV | CAQ | 119.8° | 117.0° |
| OAV | CAW | H10 | 109.5° | 109.5° |
| OAV | CAW | H11 | 109.4° | 109.5° |
| OAV | CAW | H12 | 109.5° | 109.5° |
| CAF | CAI | CAH | 106.9° | 107.3° |
| CAF | CAI | CAM | 128.2° | 126.3° |
| OAK | CAJ | CAG | 124.1° | 120.0° |
| OAK | CAJ | CAL | 116.8° | 120.0° |
| CAJ | CAG | CAH | 126.3° | 125.8° |
| CAG | CAJ | CAL | 118.8° | 120.0° |
| CAG | CAH | CAI | 110.2° | 107.6° |
| CAG | CAH | H4 | 124.9° | 126.2° |
| CAJ | CAL | H1 | 109.5° | 109.5° |
| CAJ | CAL | H2 | 109.5° | 109.4° |
| CAJ | CAL | H3 | 109.5° | 109.5° |
| OAV | CAQ | CAR | 123.4° | 120.0° |
| OAV | CAQ | CAP | 114.6° | 119.9° |
| CAQ | CAR | CAM | 122.6° | 119.9° |
| CAR | CAQ | CAP | 122.1° | 120.1° |
| CAQ | CAR | H9 | 118.7° | 120.1° |
| CAR | CAM | CAI | 119.4° | 120.1° |
| CAR | CAM | CAN | 114.1° | 119.7° |
| CAM | CAR | H9 | 118.7° | 120.0° |
| CAH | CAI | CAM | 124.9° | 126.3° |
| CAI | CAH | H4 | 124.9° | 126.2° |
| CAI | CAM | CAN | 126.5° | 120.1° |
| CAQ | CAP | CAS | 122.1° | 119.9° |
| CAQ | CAP | CAO | 116.3° | 120.3° |
| CAM | CAN | CAO | 123.3° | 119.9° |
| CAM | CAN | OAX | 120.1° | 120.1° |
| CAS | CAP | CAO | 121.7° | 119.9° |
| CAP | CAS | CAT | 111.4° | 109.5° |
| CAP | CAS | OAU | 113.4° | 109.5° |
| CAP | CAS | H13 | 108.8° | 109.5° |
| CAP | CAO | CAN | 121.7° | 120.1° |
| CAP | CAO | H18 | 119.2° | 119.9° |
| CAO | CAN | OAX | 116.6° | 120.0° |
| CAN | CAO | H18 | 119.2° | 119.9° |
| CAN | OAX | CAY | 111.6° | 117.0° |
| CAT | CAS | OAU | 106.6° | 109.5° |
| CAT | CAS | H13 | 107.6° | 109.5° |
| CAS | CAT | H14 | 109.5° | 109.5° |
| CAS | CAT | H15 | 109.4° | 109.5° |
| CAS | CAT | H16 | 109.5° | 109.5° |
| OAU | CAS | H13 | 108.9° | 109.5° |
| CAS | OAU | H17 | 109.5° | 114.0° |
| OAX | CAY | H19 | 109.5° | 109.4° |
| OAX | CAY | H20 | 109.5° | 109.5° |
| OAX | CAY | H21 | 109.5° | 109.5° |
| H1 | CAL | H2 | 109.4° | 109.5° |
| H1 | CAL | H3 | 109.5° | 109.5° |
| H2 | CAL | H3 | 109.5° | 109.4° |
| H10 | CAW | H11 | 109.5° | 109.4° |
| H10 | CAW | H12 | 109.5° | 109.5° |
| H11 | CAW | H12 | 109.5° | 109.4° |
| H14 | CAT | H15 | 109.5° | 109.5° |
| H14 | CAT | H16 | 109.5° | 109.5° |
| H15 | CAT | H16 | 109.5° | 109.4° |
| H19 | CAY | H20 | 109.5° | 109.5° |
| H19 | CAY | H21 | 109.5° | 109.5° |
| H20 | CAY | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAD | H6 | 180.0° | 179.9° |
| CAC | CAB | CAA | H7 | 180.0° | 180.0° |
| CAB | CAC | CAD | NAE | 0.6° | 0.0° |
| CAC | CAB | CAA | CAF | 1.0° | 0.0° |
| CAB | CAC | CAD | H5 | 179.4° | 180.0° |
| CAC | CAB | CAA | H8 | 179.0° | 180.0° |
| CAD | CAC | CAB | CAA | 1.0° | 0.1° |
| CAC | CAD | NAE | H5 | 180.0° | 180.0° |
| CAC | CAD | NAE | CAF | 0.3° | 0.0° |
| CAC | CAD | NAE | CAG | 179.2° | 179.8° |
| CAD | CAC | CAB | H7 | 179.0° | 180.0° |
| CAB | CAA | CAF | H8 | 180.0° | 179.9° |
| CAB | CAA | CAF | NAE | 0.7° | 0.0° |
| CAB | CAA | CAF | CAI | 178.8° | 179.9° |
| CAA | CAB | CAC | H6 | 179.0° | 180.0° |
| CAD | NAE | CAF | CAA | 0.3° | 0.0° |
| CAD | NAE | CAF | CAG | 179.6° | 179.9° |
| CAD | NAE | CAF | CAI | 178.9° | 180.0° |
| CAD | NAE | CAG | CAJ | 0.2° | 0.2° |
| CAD | NAE | CAG | CAH | 179.7° | 179.9° |
| NAE | CAD | CAC | H6 | 179.4° | 180.0° |
| CAA | CAF | NAE | CAI | 178.6° | 180.0° |
| CAA | CAF | NAE | CAG | 179.3° | 179.9° |
| CAA | CAF | CAI | CAH | 179.6° | 180.0° |
| CAA | CAF | CAI | CAM | 3.2° | 0.1° |
| CAF | CAA | CAB | H7 | 179.0° | 180.0° |
| CAF | NAE | CAG | CAJ | 179.3° | 180.0° |
| CAF | NAE | CAG | CAH | 0.2° | 0.2° |
| NAE | CAF | CAI | CAH | 1.3° | 0.0° |
| NAE | CAF | CAI | CAM | 178.5° | 180.0° |
| CAF | NAE | CAD | H5 | 179.7° | 180.0° |
| NAE | CAF | CAA | H8 | 179.3° | 179.9° |
| CAG | NAE | CAF | CAI | 0.7° | 0.2° |
| NAE | CAG | CAJ | OAK | 16.0° | 0.3° |
| NAE | CAG | CAJ | CAH | 179.4° | 179.7° |
| NAE | CAG | CAJ | CAL | 170.7° | 179.7° |
| NAE | CAG | CAH | CAI | 1.0° | 0.2° |
| NAE | CAG | CAH | H4 | 179.0° | 179.8° |
| CAG | NAE | CAD | H5 | 0.8° | 0.2° |
| CAW | OAV | CAQ | CAR | 10.1° | 0.0° |
| CAW | OAV | CAQ | CAP | 170.5° | 179.9° |
| OAV | CAW | H10 | H11 | 120.0° | 120.0° |
| OAV | CAW | H10 | H12 | 120.0° | 120.1° |
| OAV | CAW | H11 | H12 | 120.0° | 120.0° |
| CAF | CAI | CAH | CAG | 1.4° | 0.1° |
| CAF | CAI | CAM | CAR | 45.8° | 114.7° |
| CAF | CAI | CAH | CAM | 177.4° | 179.9° |
| CAF | CAI | CAM | CAN | 136.4° | 64.9° |
| CAF | CAI | CAH | H4 | 178.6° | 179.9° |
| CAI | CAF | CAA | H8 | 1.1° | 0.0° |
| OAK | CAJ | CAG | CAL | 173.2° | 180.0° |
| OAK | CAJ | CAG | CAH | 163.4° | 180.0° |
| OAK | CAJ | CAL | H1 | 0.0° | 0.0° |
| OAK | CAJ | CAL | H2 | 120.0° | 120.0° |
| OAK | CAJ | CAL | H3 | 120.0° | 120.1° |
| CAJ | CAG | CAH | CAI | 178.5° | 179.9° |
| CAG | CAJ | CAL | H1 | 173.7° | 180.0° |
| CAG | CAJ | CAL | H2 | 66.3° | 60.0° |
| CAG | CAJ | CAL | H3 | 53.7° | 59.9° |
| CAJ | CAG | CAH | H4 | 1.5° | 0.1° |
| CAH | CAG | CAJ | CAL | 9.9° | 0.1° |
| CAG | CAH | CAI | H4 | 180.0° | 180.0° |
| CAG | CAH | CAI | CAM | 178.8° | 179.8° |
| CAJ | CAL | H1 | H2 | 120.0° | 120.0° |
| CAJ | CAL | H1 | H3 | 120.0° | 120.0° |
| CAJ | CAL | H2 | H3 | 120.0° | 119.9° |
| OAV | CAQ | CAR | CAP | 179.3° | 179.9° |
| OAV | CAQ | CAR | CAM | 179.4° | 180.0° |
| OAV | CAQ | CAP | CAS | 0.9° | 0.0° |
| OAV | CAQ | CAP | CAO | 179.9° | 180.0° |
| OAV | CAQ | CAR | H9 | 0.6° | 0.1° |
| CAQ | OAV | CAW | H10 | 180.0° | 60.0° |
| CAQ | OAV | CAW | H11 | 60.0° | 60.0° |
| CAQ | OAV | CAW | H12 | 60.0° | 180.0° |
| CAQ | CAR | CAM | H9 | 180.0° | 179.9° |
| CAQ | CAR | CAM | CAI | 178.4° | 180.0° |
| CAQ | CAR | CAM | CAN | 0.3° | 0.4° |
| CAR | CAQ | CAP | CAS | 179.8° | 179.9° |
| CAR | CAQ | CAP | CAO | 0.7° | 0.1° |
| CAR | CAM | CAI | CAH | 131.1° | 65.4° |
| CAR | CAM | CAI | CAN | 177.8° | 179.7° |
| CAM | CAR | CAQ | CAP | 0.1° | 0.1° |
| CAR | CAM | CAN | CAO | 0.2° | 0.6° |
| CAR | CAM | CAN | OAX | 179.7° | 179.7° |
| CAH | CAI | CAM | CAN | 46.8° | 115.0° |
| CAI | CAM | CAN | CAO | 178.1° | 179.7° |
| CAI | CAM | CAN | OAX | 1.8° | 0.0° |
| CAM | CAI | CAH | H4 | 1.2° | 0.2° |
| CAI | CAM | CAR | H9 | 1.6° | 0.1° |
| CAQ | CAP | CAS | CAO | 179.0° | 180.0° |
| CAQ | CAP | CAO | CAN | 0.9° | 0.3° |
| CAQ | CAP | CAS | CAT | 95.5° | 85.0° |
| CAQ | CAP | CAS | OAU | 144.2° | 155.0° |
| CAP | CAQ | CAR | H9 | 179.9° | 180.0° |
| CAQ | CAP | CAS | H13 | 22.9° | 35.0° |
| CAQ | CAP | CAO | H18 | 179.1° | 180.0° |
| CAM | CAN | CAO | CAP | 0.5° | 0.6° |
| CAM | CAN | CAO | OAX | 179.9° | 179.7° |
| CAM | CAN | OAX | CAY | 83.5° | 180.0° |
| CAN | CAM | CAR | H9 | 179.7° | 179.7° |
| CAM | CAN | CAO | H18 | 179.6° | 179.7° |
| CAS | CAP | CAO | CAN | 179.9° | 179.7° |
| CAP | CAS | CAT | OAU | 124.2° | 120.0° |
| CAP | CAS | CAT | H13 | 119.1° | 120.0° |
| CAP | CAS | OAU | H13 | 121.2° | 120.0° |
| CAP | CAS | CAT | H14 | 180.0° | 60.0° |
| CAP | CAS | CAT | H15 | 60.0° | 180.0° |
| CAP | CAS | CAT | H16 | 60.0° | 60.0° |
| CAP | CAS | OAU | H17 | 180.0° | 60.0° |
| CAS | CAP | CAO | H18 | 0.1° | 0.0° |
| CAP | CAO | CAN | H18 | 180.0° | 179.7° |
| CAP | CAO | CAN | OAX | 179.6° | 179.7° |
| CAO | CAP | CAS | CAT | 83.5° | 95.0° |
| CAO | CAP | CAS | OAU | 36.8° | 25.0° |
| CAO | CAP | CAS | H13 | 158.1° | 145.0° |
| CAO | CAN | OAX | CAY | 96.6° | 0.3° |
| OAX | CAN | CAO | H18 | 0.3° | 0.0° |
| CAN | OAX | CAY | H19 | 180.0° | 180.0° |
| CAN | OAX | CAY | H20 | 60.0° | 60.0° |
| CAN | OAX | CAY | H21 | 60.0° | 60.0° |
| CAT | CAS | OAU | H13 | 115.8° | 120.0° |
| CAS | CAT | H14 | H15 | 120.0° | 120.0° |
| CAS | CAT | H14 | H16 | 120.0° | 120.0° |
| CAS | CAT | H15 | H16 | 120.0° | 120.0° |
| CAT | CAS | OAU | H17 | 57.0° | 60.0° |
| OAU | CAS | CAT | H14 | 55.8° | 180.0° |
| OAU | CAS | CAT | H15 | 64.2° | 60.0° |
| OAU | CAS | CAT | H16 | 175.8° | 60.0° |
| OAX | CAY | H19 | H20 | 120.0° | 120.0° |
| OAX | CAY | H19 | H21 | 120.0° | 120.0° |
| OAX | CAY | H20 | H21 | 120.0° | 120.0° |
| H1 | CAL | H2 | H3 | 120.0° | 120.0° |
| H5 | CAD | CAC | H6 | 0.6° | 0.0° |
| H6 | CAC | CAB | H7 | 1.0° | 0.0° |
| H7 | CAB | CAA | H8 | 1.1° | 0.1° |
| H10 | CAW | H11 | H12 | 120.0° | 119.9° |
| H13 | CAS | CAT | H14 | 60.9° | 60.0° |
| H13 | CAS | CAT | H15 | 179.1° | 60.0° |
| H13 | CAS | CAT | H16 | 59.1° | 180.0° |
| H13 | CAS | OAU | H17 | 58.8° | 180.0° |
| H14 | CAT | H15 | H16 | 120.0° | 120.0° |
| H19 | CAY | H20 | H21 | 120.0° | 120.0° |
