4AE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAZ | doub | 1.22Å | 1.21Å | |
| CAC | NBD | sing | 1.47Å | 1.47Å | |
| CAZ | NBD | sing | 1.35Å | 1.36Å | |
| CAZ | NBC | sing | 1.35Å | 1.35Å | |
| NBD | CBB | sing | 1.40Å | 1.40Å | |
| NBC | CAB | sing | 1.46Å | 1.45Å | |
| NBC | CBA | sing | 1.39Å | 1.41Å | |
| CBB | CAQ | doub | 1.39Å | 1.41Å | Aromatic |
| CBB | CBA | sing | 1.40Å | 1.37Å | Aromatic |
| CAQ | CAX | sing | 1.38Å | 1.41Å | Aromatic |
| CBA | CAP | doub | 1.39Å | 1.46Å | Aromatic |
| CAA | OAS | sing | 1.43Å | 1.41Å | |
| CAX | OAT | sing | 1.36Å | 1.41Å | |
| CAX | CAW | doub | 1.39Å | 1.46Å | Aromatic |
| CAP | CAW | sing | 1.39Å | 1.37Å | Aromatic |
| CAK | CAM | doub | 1.38Å | 1.44Å | Aromatic |
| CAK | CAU | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| OAS | CAU | sing | 1.36Å | 1.45Å | |
| CAU | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | OAT | sing | 1.36Å | 1.45Å | |
| CAV | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAW | NAR | sing | 1.40Å | 1.49Å | |
| CAJ | CAL | sing | 1.38Å | 1.42Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.44Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.33Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAN | CAY | doub | 1.38Å | 1.44Å | Aromatic |
| CAI | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CAY | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | SBE | sing | 1.76Å | 1.81Å | |
| NAR | SBE | sing | 1.66Å | 1.73Å | |
| OAF | SBE | doub | 1.42Å | 1.54Å | |
| SBE | OAE | doub | 1.42Å | 1.54Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.08Å | 1.08Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å | |
| CAP | H15 | sing | 1.08Å | 1.08Å | |
| NAR | H16 | sing | 0.97Å | 1.00Å | |
| CAN | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| CAG | H19 | sing | 1.08Å | 1.08Å | |
| CAI | H20 | sing | 1.08Å | 1.08Å | |
| CAO | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAZ | NBD | 126.6° | 125.2° |
| OAD | CAZ | NBC | 125.8° | 125.1° |
| CAC | NBD | CAZ | 126.3° | 125.8° |
| CAC | NBD | CBB | 124.2° | 125.8° |
| NBD | CAC | H9 | 109.5° | 109.5° |
| NBD | CAC | H10 | 109.5° | 109.5° |
| NBD | CAC | H11 | 109.5° | 109.4° |
| NBD | CAZ | NBC | 107.6° | 109.7° |
| CAZ | NBD | CBB | 109.5° | 108.4° |
| CAZ | NBC | CAB | 125.5° | 125.8° |
| CAZ | NBC | CBA | 109.0° | 108.3° |
| NBD | CBB | CAQ | 133.0° | 133.2° |
| NBD | CBB | CBA | 106.5° | 106.7° |
| CAB | NBC | CBA | 125.5° | 125.9° |
| NBC | CAB | H12 | 109.5° | 109.4° |
| NBC | CAB | H13 | 109.5° | 109.4° |
| NBC | CAB | H14 | 109.5° | 109.4° |
| NBC | CBA | CBB | 107.3° | 106.9° |
| NBC | CBA | CAP | 132.9° | 133.1° |
| CAQ | CBB | CBA | 120.5° | 120.0° |
| CBB | CAQ | CAX | 120.1° | 119.9° |
| CBB | CAQ | H8 | 119.9° | 120.0° |
| CBB | CBA | CAP | 119.8° | 120.0° |
| CAQ | CAX | OAT | 118.2° | 119.9° |
| CAQ | CAX | CAW | 119.9° | 120.1° |
| CAX | CAQ | H8 | 119.9° | 120.0° |
| CBA | CAP | CAW | 121.6° | 119.8° |
| CBA | CAP | H15 | 119.2° | 120.1° |
| CAA | OAS | CAU | 119.3° | 117.0° |
| OAS | CAA | H1 | 109.5° | 109.5° |
| OAS | CAA | H2 | 109.5° | 109.5° |
| OAS | CAA | H3 | 109.5° | 109.5° |
| OAT | CAX | CAW | 121.8° | 120.0° |
| CAX | OAT | CAV | 117.6° | 118.0° |
| CAX | CAW | CAP | 118.1° | 120.1° |
| CAX | CAW | NAR | 122.8° | 119.9° |
| CAP | CAW | NAR | 119.1° | 119.9° |
| CAW | CAP | H15 | 119.2° | 120.1° |
| CAM | CAK | CAU | 119.6° | 120.0° |
| CAK | CAM | CAV | 118.8° | 120.0° |
| CAM | CAK | H4 | 120.2° | 120.0° |
| CAK | CAM | H5 | 120.6° | 120.1° |
| CAK | CAU | OAS | 123.2° | 120.0° |
| CAK | CAU | CAJ | 120.0° | 120.0° |
| CAU | CAK | H4 | 120.2° | 120.0° |
| CAM | CAV | OAT | 123.9° | 120.0° |
| CAM | CAV | CAL | 122.0° | 120.0° |
| CAV | CAM | H5 | 120.6° | 120.0° |
| OAS | CAU | CAJ | 116.8° | 120.0° |
| CAU | CAJ | CAL | 121.3° | 120.0° |
| CAU | CAJ | H6 | 119.4° | 120.0° |
| OAT | CAV | CAL | 114.1° | 120.0° |
| CAV | CAL | CAJ | 118.4° | 120.0° |
| CAV | CAL | H7 | 120.8° | 120.0° |
| CAW | NAR | SBE | 122.5° | 120.0° |
| CAW | NAR | H16 | 106.1° | 120.0° |
| CAL | CAJ | H6 | 119.4° | 120.0° |
| CAJ | CAL | H7 | 120.8° | 120.0° |
| CAG | CAH | CAN | 119.4° | 119.9° |
| CAH | CAG | CAI | 121.4° | 120.0° |
| CAG | CAH | H18 | 120.3° | 120.0° |
| CAH | CAG | H19 | 119.3° | 119.9° |
| CAH | CAN | CAY | 119.2° | 120.0° |
| CAH | CAN | H17 | 120.4° | 120.0° |
| CAN | CAH | H18 | 120.3° | 120.1° |
| CAG | CAI | CAO | 118.9° | 120.0° |
| CAI | CAG | H19 | 119.3° | 120.0° |
| CAG | CAI | H20 | 120.5° | 120.0° |
| CAN | CAY | CAO | 122.1° | 120.0° |
| CAN | CAY | SBE | 119.2° | 120.0° |
| CAY | CAN | H17 | 120.4° | 120.0° |
| CAI | CAO | CAY | 119.0° | 120.0° |
| CAO | CAI | H20 | 120.5° | 120.0° |
| CAI | CAO | H21 | 120.5° | 120.0° |
| CAO | CAY | SBE | 118.7° | 120.0° |
| CAY | CAO | H21 | 120.5° | 120.0° |
| CAY | SBE | NAR | 115.8° | 107.3° |
| CAY | SBE | OAF | 107.2° | 106.4° |
| CAY | SBE | OAE | 102.0° | 106.4° |
| NAR | SBE | OAF | 108.4° | 106.4° |
| NAR | SBE | OAE | 112.8° | 106.4° |
| SBE | NAR | H16 | 106.1° | 120.0° |
| OAF | SBE | OAE | 110.2° | 123.1° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H9 | CAC | H10 | 109.4° | 109.5° |
| H9 | CAC | H11 | 109.5° | 109.5° |
| H10 | CAC | H11 | 109.4° | 109.5° |
| H12 | CAB | H13 | 109.5° | 109.5° |
| H12 | CAB | H14 | 109.4° | 109.5° |
| H13 | CAB | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAZ | NBD | CAC | 0.7° | 0.0° |
| OAD | CAZ | NBD | NBC | 179.7° | 180.0° |
| OAD | CAZ | NBD | CBB | 179.9° | 180.0° |
| OAD | CAZ | NBC | CAB | 1.2° | 0.1° |
| OAD | CAZ | NBC | CBA | 179.5° | 180.0° |
| CAC | NBD | CAZ | CBB | 179.2° | 179.9° |
| CAC | NBD | CAZ | NBC | 179.0° | 180.0° |
| CAC | NBD | CBB | CAQ | 2.3° | 0.0° |
| CAC | NBD | CBB | CBA | 179.7° | 180.0° |
| NBD | CAC | H9 | H10 | 120.0° | 120.0° |
| NBD | CAC | H9 | H11 | 120.0° | 120.0° |
| NBD | CAC | H10 | H11 | 120.0° | 120.0° |
| NBD | CAZ | NBC | CAB | 179.1° | 180.0° |
| NBD | CAZ | NBC | CBA | 0.8° | 0.0° |
| CAZ | NBD | CBB | CAQ | 178.5° | 180.0° |
| CAZ | NBD | CBB | CBA | 0.5° | 0.0° |
| CAZ | NBD | CAC | H9 | 180.0° | 90.0° |
| CAZ | NBD | CAC | H10 | 60.0° | 30.0° |
| CAZ | NBD | CAC | H11 | 60.0° | 150.0° |
| NBC | CAZ | NBD | CBB | 0.2° | 0.0° |
| CAZ | NBC | CAB | CBA | 178.0° | 179.9° |
| CAZ | NBC | CBA | CBB | 1.1° | 0.0° |
| CAZ | NBC | CBA | CAP | 177.8° | 180.0° |
| CAZ | NBC | CAB | H12 | 180.0° | 0.0° |
| CAZ | NBC | CAB | H13 | 60.0° | 120.0° |
| CAZ | NBC | CAB | H14 | 60.0° | 120.0° |
| NBD | CBB | CBA | NBC | 1.0° | 0.0° |
| NBD | CBB | CAQ | CBA | 177.7° | 180.0° |
| NBD | CBB | CAQ | CAX | 177.3° | 180.0° |
| NBD | CBB | CBA | CAP | 178.1° | 180.0° |
| NBD | CBB | CAQ | H8 | 2.7° | 0.0° |
| CBB | NBD | CAC | H9 | 1.0° | 90.0° |
| CBB | NBD | CAC | H10 | 121.0° | 150.0° |
| CBB | NBD | CAC | H11 | 119.1° | 30.0° |
| CAB | NBC | CBA | CBB | 179.4° | 180.0° |
| CAB | NBC | CBA | CAP | 0.5° | 0.1° |
| NBC | CAB | H12 | H13 | 120.0° | 119.9° |
| NBC | CAB | H12 | H14 | 120.0° | 120.0° |
| NBC | CAB | H13 | H14 | 120.0° | 120.0° |
| NBC | CBA | CBB | CAQ | 179.2° | 180.0° |
| NBC | CBA | CBB | CAP | 179.1° | 180.0° |
| NBC | CBA | CAP | CAW | 179.0° | 179.8° |
| CBA | NBC | CAB | H12 | 2.0° | 179.9° |
| CBA | NBC | CAB | H13 | 122.0° | 59.9° |
| CBA | NBC | CAB | H14 | 118.0° | 60.1° |
| NBC | CBA | CAP | H15 | 1.0° | 0.0° |
| CBB | CAQ | CAX | H8 | 180.0° | 179.9° |
| CAQ | CBB | CBA | CAP | 0.2° | 0.0° |
| CBB | CAQ | CAX | OAT | 178.2° | 180.0° |
| CBB | CAQ | CAX | CAW | 0.7° | 0.3° |
| CBA | CBB | CAQ | CAX | 0.4° | 0.1° |
| CBB | CBA | CAP | CAW | 0.2° | 0.3° |
| CBA | CBB | CAQ | H8 | 179.6° | 180.0° |
| CBB | CBA | CAP | H15 | 179.8° | 180.0° |
| CAQ | CAX | OAT | CAW | 178.8° | 179.6° |
| CAQ | CAX | CAW | CAP | 0.7° | 0.6° |
| CAQ | CAX | OAT | CAV | 77.3° | 6.3° |
| CAQ | CAX | CAW | NAR | 177.2° | 179.7° |
| CBA | CAP | CAW | CAX | 0.4° | 0.5° |
| CBA | CAP | CAW | H15 | 180.0° | 179.8° |
| CBA | CAP | CAW | NAR | 177.5° | 179.7° |
| CAA | OAS | CAU | CAK | 17.8° | 0.3° |
| CAA | OAS | CAU | CAJ | 162.7° | 180.0° |
| OAS | CAA | H1 | H2 | 120.0° | 120.0° |
| OAS | CAA | H1 | H3 | 120.0° | 120.0° |
| OAS | CAA | H2 | H3 | 120.0° | 120.0° |
| OAT | CAX | CAW | CAP | 178.2° | 179.8° |
| CAX | OAT | CAV | CAM | 18.3° | 112.5° |
| CAX | OAT | CAV | CAL | 164.3° | 67.8° |
| OAT | CAX | CAW | NAR | 4.0° | 0.1° |
| OAT | CAX | CAQ | H8 | 1.8° | 0.1° |
| CAX | CAW | CAP | NAR | 177.9° | 179.7° |
| CAW | CAX | OAT | CAV | 103.9° | 174.1° |
| CAX | CAW | NAR | SBE | 136.7° | 144.7° |
| CAW | CAX | CAQ | H8 | 179.3° | 179.7° |
| CAX | CAW | CAP | H15 | 179.6° | 179.7° |
| CAX | CAW | NAR | H16 | 101.5° | 35.2° |
| CAP | CAW | NAR | SBE | 41.1° | 35.6° |
| CAP | CAW | NAR | H16 | 80.6° | 144.5° |
| CAM | CAK | CAU | H4 | 180.0° | 180.0° |
| CAK | CAM | CAV | H5 | 180.0° | 180.0° |
| CAM | CAK | CAU | OAS | 179.7° | 180.0° |
| CAM | CAK | CAU | CAJ | 0.9° | 0.3° |
| CAK | CAM | CAV | OAT | 179.5° | 180.0° |
| CAK | CAM | CAV | CAL | 2.4° | 0.3° |
| CAU | CAK | CAM | CAV | 0.9° | 0.0° |
| CAK | CAU | OAS | CAJ | 179.4° | 179.6° |
| CAK | CAU | CAJ | CAL | 1.5° | 0.3° |
| CAU | CAK | CAM | H5 | 179.1° | 180.0° |
| CAK | CAU | CAJ | H6 | 178.5° | 179.7° |
| CAM | CAV | OAT | CAL | 177.4° | 179.8° |
| CAM | CAV | CAL | CAJ | 1.8° | 0.3° |
| CAV | CAM | CAK | H4 | 179.1° | 180.0° |
| CAM | CAV | CAL | H7 | 178.2° | 179.7° |
| OAS | CAU | CAJ | CAL | 179.1° | 179.9° |
| CAU | OAS | CAA | H1 | 180.0° | 60.0° |
| CAU | OAS | CAA | H2 | 60.0° | 180.0° |
| CAU | OAS | CAA | H3 | 60.0° | 60.0° |
| OAS | CAU | CAK | H4 | 0.4° | 0.1° |
| OAS | CAU | CAJ | H6 | 0.9° | 0.0° |
| CAU | CAJ | CAL | CAV | 0.1° | 0.0° |
| CAU | CAJ | CAL | H6 | 180.0° | 180.0° |
| CAJ | CAU | CAK | H4 | 179.0° | 179.7° |
| CAU | CAJ | CAL | H7 | 179.9° | 180.0° |
| OAT | CAV | CAL | CAJ | 179.3° | 179.9° |
| OAT | CAV | CAM | H5 | 0.5° | 0.1° |
| OAT | CAV | CAL | H7 | 0.7° | 0.1° |
| CAV | CAL | CAJ | H7 | 180.0° | 180.0° |
| CAL | CAV | CAM | H5 | 177.7° | 179.7° |
| CAV | CAL | CAJ | H6 | 179.9° | 180.0° |
| CAW | NAR | SBE | CAY | 47.4° | 60.7° |
| CAW | NAR | SBE | H16 | 121.8° | 179.9° |
| CAW | NAR | SBE | OAF | 73.2° | 52.9° |
| CAW | NAR | SBE | OAE | 164.4° | 174.2° |
| NAR | CAW | CAP | H15 | 2.5° | 0.0° |
| CAG | CAH | CAN | H18 | 180.0° | 180.0° |
| CAH | CAG | CAI | H19 | 180.0° | 179.9° |
| CAG | CAH | CAN | CAY | 0.4° | 0.0° |
| CAH | CAG | CAI | CAO | 0.3° | 0.0° |
| CAG | CAH | CAN | H17 | 179.6° | 180.0° |
| CAH | CAG | CAI | H20 | 179.7° | 180.0° |
| CAN | CAH | CAG | CAI | 0.0° | 0.0° |
| CAH | CAN | CAY | H17 | 180.0° | 180.0° |
| CAH | CAN | CAY | CAO | 1.2° | 0.0° |
| CAH | CAN | CAY | SBE | 179.3° | 179.7° |
| CAN | CAH | CAG | H19 | 180.0° | 179.9° |
| CAG | CAI | CAO | H20 | 180.0° | 180.0° |
| CAG | CAI | CAO | CAY | 1.0° | 0.0° |
| CAI | CAG | CAH | H18 | 180.0° | 180.0° |
| CAG | CAI | CAO | H21 | 179.0° | 179.8° |
| CAN | CAY | CAO | CAI | 1.4° | 0.0° |
| CAN | CAY | CAO | SBE | 178.2° | 179.7° |
| CAN | CAY | SBE | NAR | 109.8° | 89.7° |
| CAN | CAY | SBE | OAF | 11.3° | 23.8° |
| CAN | CAY | SBE | OAE | 127.2° | 156.7° |
| CAY | CAN | CAH | H18 | 179.6° | 180.0° |
| CAN | CAY | CAO | H21 | 178.6° | 179.8° |
| CAI | CAO | CAY | H21 | 180.0° | 179.8° |
| CAI | CAO | CAY | SBE | 179.6° | 179.7° |
| CAO | CAI | CAG | H19 | 179.8° | 179.9° |
| CAO | CAY | SBE | NAR | 71.9° | 90.0° |
| CAO | CAY | SBE | OAF | 166.9° | 156.5° |
| CAO | CAY | SBE | OAE | 51.0° | 23.6° |
| CAO | CAY | CAN | H17 | 178.8° | 180.0° |
| CAY | CAO | CAI | H20 | 179.0° | 180.0° |
| CAY | SBE | NAR | OAF | 120.6° | 113.5° |
| CAY | SBE | NAR | OAE | 117.0° | 113.6° |
| CAY | SBE | OAF | OAE | 110.3° | 123.0° |
| CAY | SBE | NAR | H16 | 169.1° | 119.2° |
| SBE | CAY | CAN | H17 | 0.7° | 0.3° |
| SBE | CAY | CAO | H21 | 0.4° | 0.0° |
| NAR | SBE | OAF | OAE | 124.0° | 122.9° |
| OAF | SBE | NAR | H16 | 48.6° | 127.2° |
| OAE | SBE | NAR | H16 | 73.8° | 5.7° |
| H1 | CAA | H2 | H3 | 119.9° | 119.9° |
| H4 | CAK | CAM | H5 | 0.9° | 0.0° |
| H6 | CAJ | CAL | H7 | 0.1° | 0.0° |
| H9 | CAC | H10 | H11 | 120.0° | 120.0° |
| H12 | CAB | H13 | H14 | 120.0° | 120.1° |
| H17 | CAN | CAH | H18 | 0.4° | 0.0° |
| H18 | CAH | CAG | H19 | 0.0° | 0.1° |
| H19 | CAG | CAI | H20 | 0.2° | 0.1° |
| H20 | CAI | CAO | H21 | 1.0° | 0.3° |
