A1EKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.35Å | 1.42Å | Aromatic |
| CAB | CAA | sing | 1.40Å | 1.39Å | Aromatic |
| CAC | NAD | sing | 1.36Å | 1.41Å | Aromatic |
| CAA | CAF | doub | 1.36Å | 1.38Å | Aromatic |
| OAL | CAJ | doub | 1.22Å | 1.23Å | |
| NAD | CAE | sing | 1.37Å | 1.37Å | Aromatic |
| NAD | CAG | sing | 1.38Å | 1.32Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.34Å | Aromatic |
| CAJ | CAG | sing | 1.40Å | 1.38Å | |
| CAJ | CAK | sing | 1.51Å | 1.54Å | |
| CAE | CAI | doub | 1.41Å | 1.35Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.35Å | Aromatic |
| CAH | CAI | sing | 1.39Å | 1.34Å | Aromatic |
| CAI | CAM | sing | 1.48Å | 1.36Å | |
| CAM | CAR | doub | 1.39Å | 1.41Å | Aromatic |
| CAM | CAN | sing | 1.39Å | 1.41Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.43Å | Aromatic |
| CAZ | OAY | sing | 1.43Å | 1.43Å | |
| CAN | CAO | doub | 1.38Å | 1.41Å | Aromatic |
| CAQ | OAY | sing | 1.36Å | 1.38Å | |
| CAQ | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | OBA | sing | 1.36Å | 1.39Å | |
| CAP | CAS | sing | 1.51Å | 1.41Å | |
| CAU | CAV | doub | 1.35Å | 1.35Å | Aromatic |
| CAU | NAT | sing | 1.37Å | 1.33Å | Aromatic |
| CAV | NAW | sing | 1.34Å | 1.33Å | Aromatic |
| OBA | CBB | sing | 1.43Å | 1.45Å | |
| NAT | CAS | sing | 1.47Å | 1.47Å | |
| NAT | CAX | sing | 1.35Å | 1.34Å | Aromatic |
| NAW | CAX | doub | 1.31Å | 1.34Å | Aromatic |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| CAA | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAR | H9 | sing | 1.08Å | 1.08Å | |
| CAZ | H10 | sing | 1.09Å | 1.10Å | |
| CAZ | H11 | sing | 1.09Å | 1.10Å | |
| CAZ | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| CBB | H14 | sing | 1.09Å | 1.10Å | |
| CBB | H15 | sing | 1.09Å | 1.10Å | |
| CBB | H16 | sing | 1.09Å | 1.10Å | |
| CAS | H17 | sing | 1.09Å | 1.10Å | |
| CAS | H18 | sing | 1.09Å | 1.10Å | |
| CAU | H19 | sing | 1.08Å | 1.08Å | |
| CAV | H20 | sing | 1.08Å | 1.08Å | |
| CAX | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAA | 121.1° | 120.3° |
| CAB | CAC | NAD | 114.7° | 120.7° |
| CAB | CAC | H5 | 122.6° | 119.7° |
| CAC | CAB | H6 | 119.5° | 119.9° |
| CAB | CAA | CAF | 120.4° | 119.4° |
| CAA | CAB | H6 | 119.5° | 119.9° |
| CAB | CAA | H7 | 119.8° | 120.3° |
| CAC | NAD | CAE | 123.1° | 120.1° |
| CAC | NAD | CAG | 128.6° | 131.4° |
| NAD | CAC | H5 | 122.7° | 119.6° |
| CAA | CAF | CAE | 120.3° | 119.4° |
| CAF | CAA | H7 | 119.8° | 120.2° |
| CAA | CAF | H8 | 119.8° | 120.3° |
| OAL | CAJ | CAG | 122.8° | 120.0° |
| OAL | CAJ | CAK | 117.4° | 120.0° |
| CAE | NAD | CAG | 108.2° | 108.5° |
| NAD | CAE | CAF | 120.4° | 120.0° |
| NAD | CAE | CAI | 107.7° | 108.1° |
| NAD | CAG | CAJ | 124.7° | 125.8° |
| NAD | CAG | CAH | 107.7° | 108.4° |
| CAF | CAE | CAI | 131.9° | 131.9° |
| CAE | CAF | H8 | 119.9° | 120.3° |
| CAG | CAJ | CAK | 119.5° | 120.0° |
| CAJ | CAG | CAH | 127.7° | 125.8° |
| CAJ | CAK | H1 | 109.5° | 109.5° |
| CAJ | CAK | H2 | 109.5° | 109.4° |
| CAJ | CAK | H3 | 109.4° | 109.5° |
| CAE | CAI | CAH | 106.7° | 107.4° |
| CAE | CAI | CAM | 126.0° | 126.3° |
| CAG | CAH | CAI | 109.6° | 107.6° |
| CAG | CAH | H4 | 125.2° | 126.2° |
| CAH | CAI | CAM | 126.9° | 126.3° |
| CAI | CAH | H4 | 125.2° | 126.2° |
| CAI | CAM | CAR | 124.2° | 120.1° |
| CAI | CAM | CAN | 118.0° | 120.1° |
| CAR | CAM | CAN | 117.7° | 119.8° |
| CAM | CAR | CAQ | 119.0° | 120.0° |
| CAM | CAR | H9 | 120.5° | 120.0° |
| CAM | CAN | CAO | 122.9° | 120.0° |
| CAM | CAN | H13 | 118.5° | 120.0° |
| CAR | CAQ | OAY | 125.9° | 120.0° |
| CAR | CAQ | CAP | 122.3° | 120.1° |
| CAQ | CAR | H9 | 120.5° | 120.0° |
| CAZ | OAY | CAQ | 119.0° | 117.0° |
| OAY | CAZ | H10 | 109.5° | 109.5° |
| OAY | CAZ | H11 | 109.5° | 109.4° |
| OAY | CAZ | H12 | 109.4° | 109.5° |
| CAN | CAO | CAP | 119.6° | 120.1° |
| CAN | CAO | OBA | 124.6° | 120.0° |
| CAO | CAN | H13 | 118.6° | 120.0° |
| OAY | CAQ | CAP | 111.8° | 119.9° |
| CAQ | CAP | CAO | 118.4° | 120.2° |
| CAQ | CAP | CAS | 121.0° | 119.9° |
| CAP | CAO | OBA | 115.7° | 120.0° |
| CAO | CAP | CAS | 120.5° | 119.9° |
| CAO | OBA | CBB | 117.5° | 117.0° |
| CAP | CAS | NAT | 115.8° | 109.5° |
| CAP | CAS | H17 | 107.9° | 109.5° |
| CAP | CAS | H18 | 107.9° | 109.4° |
| CAV | CAU | NAT | 109.9° | 106.8° |
| CAU | CAV | NAW | 106.6° | 108.0° |
| CAV | CAU | H19 | 125.1° | 126.6° |
| CAU | CAV | H20 | 126.7° | 126.0° |
| CAU | NAT | CAS | 131.8° | 126.4° |
| CAU | NAT | CAX | 106.2° | 107.2° |
| NAT | CAU | H19 | 125.0° | 126.6° |
| CAV | NAW | CAX | 108.3° | 109.2° |
| NAW | CAV | H20 | 126.7° | 126.0° |
| OBA | CBB | H14 | 109.5° | 109.5° |
| OBA | CBB | H15 | 109.5° | 109.5° |
| OBA | CBB | H16 | 109.5° | 109.5° |
| CAS | NAT | CAX | 121.9° | 126.4° |
| NAT | CAS | H17 | 107.8° | 109.5° |
| NAT | CAS | H18 | 107.8° | 109.5° |
| NAT | CAX | NAW | 109.1° | 108.7° |
| NAT | CAX | H21 | 125.5° | 125.7° |
| NAW | CAX | H21 | 125.5° | 125.7° |
| H1 | CAK | H2 | 109.5° | 109.5° |
| H1 | CAK | H3 | 109.4° | 109.5° |
| H2 | CAK | H3 | 109.5° | 109.5° |
| H10 | CAZ | H11 | 109.4° | 109.5° |
| H10 | CAZ | H12 | 109.5° | 109.5° |
| H11 | CAZ | H12 | 109.5° | 109.4° |
| H14 | CBB | H15 | 109.5° | 109.5° |
| H14 | CBB | H16 | 109.5° | 109.5° |
| H15 | CBB | H16 | 109.4° | 109.4° |
| H17 | CAS | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAA | H6 | 180.0° | 179.9° |
| CAB | CAC | NAD | H5 | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 0.7° | 0.1° |
| CAB | CAC | NAD | CAE | 0.6° | 0.0° |
| CAB | CAC | NAD | CAG | 178.4° | 179.8° |
| CAC | CAB | CAA | H7 | 179.3° | 179.9° |
| CAA | CAB | CAC | NAD | 1.4° | 0.0° |
| CAB | CAA | CAF | H7 | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.8° | 0.1° |
| CAA | CAB | CAC | H5 | 178.6° | 179.9° |
| CAB | CAA | CAF | H8 | 179.2° | 180.0° |
| CAC | NAD | CAE | CAG | 179.2° | 179.9° |
| CAC | NAD | CAE | CAF | 0.8° | 0.0° |
| CAC | NAD | CAG | CAJ | 0.7° | 0.2° |
| CAC | NAD | CAE | CAI | 178.2° | 180.0° |
| CAC | NAD | CAG | CAH | 179.5° | 179.9° |
| NAD | CAC | CAB | H6 | 178.6° | 179.9° |
| CAA | CAF | CAE | NAD | 1.5° | 0.1° |
| CAA | CAF | CAE | H8 | 180.0° | 179.9° |
| CAA | CAF | CAE | CAI | 177.2° | 180.0° |
| CAF | CAA | CAB | H6 | 179.3° | 180.0° |
| OAL | CAJ | CAG | NAD | 16.9° | 0.3° |
| OAL | CAJ | CAG | CAK | 174.0° | 180.0° |
| OAL | CAJ | CAG | CAH | 162.8° | 180.0° |
| OAL | CAJ | CAK | H1 | 0.0° | 89.9° |
| OAL | CAJ | CAK | H2 | 120.0° | 30.0° |
| OAL | CAJ | CAK | H3 | 120.0° | 150.0° |
| NAD | CAE | CAF | CAI | 178.7° | 180.0° |
| CAE | NAD | CAG | CAJ | 179.9° | 180.0° |
| CAE | NAD | CAG | CAH | 0.3° | 0.2° |
| NAD | CAE | CAI | CAH | 2.0° | 0.0° |
| NAD | CAE | CAI | CAM | 175.8° | 179.9° |
| CAE | NAD | CAC | H5 | 179.4° | 180.0° |
| NAD | CAE | CAF | H8 | 178.5° | 180.0° |
| CAG | NAD | CAE | CAF | 180.0° | 179.8° |
| NAD | CAG | CAJ | CAH | 179.7° | 179.7° |
| NAD | CAG | CAJ | CAK | 157.0° | 179.7° |
| CAG | NAD | CAE | CAI | 1.0° | 0.1° |
| NAD | CAG | CAH | CAI | 1.6° | 0.2° |
| NAD | CAG | CAH | H4 | 178.4° | 179.8° |
| CAG | NAD | CAC | H5 | 1.5° | 0.2° |
| CAF | CAE | CAI | CAH | 179.2° | 180.0° |
| CAF | CAE | CAI | CAM | 5.4° | 0.2° |
| CAE | CAF | CAA | H7 | 179.2° | 179.9° |
| CAJ | CAG | CAH | CAI | 178.6° | 180.0° |
| CAG | CAJ | CAK | H1 | 174.3° | 90.0° |
| CAG | CAJ | CAK | H2 | 54.3° | 150.0° |
| CAG | CAJ | CAK | H3 | 65.7° | 30.0° |
| CAJ | CAG | CAH | H4 | 1.3° | 0.0° |
| CAK | CAJ | CAG | CAH | 23.3° | 0.0° |
| CAJ | CAK | H1 | H2 | 120.0° | 119.9° |
| CAJ | CAK | H1 | H3 | 120.0° | 120.0° |
| CAJ | CAK | H2 | H3 | 120.0° | 120.0° |
| CAE | CAI | CAH | CAG | 2.2° | 0.1° |
| CAE | CAI | CAH | CAM | 173.7° | 179.9° |
| CAE | CAI | CAM | CAR | 35.0° | 130.2° |
| CAE | CAI | CAM | CAN | 140.6° | 50.1° |
| CAE | CAI | CAH | H4 | 177.8° | 179.9° |
| CAI | CAE | CAF | H8 | 2.8° | 0.1° |
| CAG | CAH | CAI | H4 | 180.0° | 180.0° |
| CAG | CAH | CAI | CAM | 175.9° | 180.0° |
| CAH | CAI | CAM | CAR | 152.4° | 50.0° |
| CAH | CAI | CAM | CAN | 32.0° | 129.8° |
| CAI | CAM | CAR | CAN | 175.6° | 179.7° |
| CAI | CAM | CAR | CAQ | 176.7° | 180.0° |
| CAI | CAM | CAN | CAO | 176.8° | 180.0° |
| CAM | CAI | CAH | H4 | 4.1° | 0.0° |
| CAI | CAM | CAR | H9 | 3.3° | 0.0° |
| CAI | CAM | CAN | H13 | 3.2° | 0.0° |
| CAM | CAR | CAQ | H9 | 180.0° | 180.0° |
| CAR | CAM | CAN | CAO | 0.9° | 0.2° |
| CAM | CAR | CAQ | OAY | 178.9° | 180.0° |
| CAM | CAR | CAQ | CAP | 1.9° | 0.0° |
| CAR | CAM | CAN | H13 | 179.1° | 179.7° |
| CAN | CAM | CAR | CAQ | 1.1° | 0.3° |
| CAM | CAN | CAO | H13 | 180.0° | 180.0° |
| CAM | CAN | CAO | CAP | 1.4° | 0.0° |
| CAM | CAN | CAO | OBA | 179.6° | 180.0° |
| CAN | CAM | CAR | H9 | 178.9° | 179.8° |
| CAR | CAQ | OAY | CAZ | 0.7° | 0.0° |
| CAR | CAQ | OAY | CAP | 179.3° | 180.0° |
| CAR | CAQ | CAP | CAO | 2.4° | 0.2° |
| CAR | CAQ | CAP | CAS | 178.0° | 180.0° |
| CAZ | OAY | CAQ | CAP | 178.6° | 180.0° |
| OAY | CAZ | H10 | H11 | 120.0° | 120.0° |
| OAY | CAZ | H10 | H12 | 120.0° | 120.1° |
| OAY | CAZ | H11 | H12 | 120.0° | 120.0° |
| CAN | CAO | CAP | CAQ | 2.1° | 0.2° |
| CAN | CAO | CAP | OBA | 178.4° | 180.0° |
| CAN | CAO | CAP | CAS | 177.7° | 180.0° |
| CAN | CAO | OBA | CBB | 28.9° | 0.0° |
| OAY | CAQ | CAP | CAO | 178.3° | 179.7° |
| OAY | CAQ | CAP | CAS | 2.7° | 0.0° |
| OAY | CAQ | CAR | H9 | 1.1° | 0.0° |
| CAQ | OAY | CAZ | H10 | 180.0° | 180.0° |
| CAQ | OAY | CAZ | H11 | 60.0° | 60.0° |
| CAQ | OAY | CAZ | H12 | 60.0° | 59.9° |
| CAQ | CAP | CAO | CAS | 175.6° | 179.7° |
| CAQ | CAP | CAO | OBA | 179.5° | 179.8° |
| CAQ | CAP | CAS | NAT | 92.3° | 90.0° |
| CAP | CAQ | CAR | H9 | 178.1° | 180.0° |
| CAQ | CAP | CAS | H17 | 146.8° | 150.0° |
| CAQ | CAP | CAS | H18 | 28.6° | 30.0° |
| CAP | CAO | OBA | CBB | 152.9° | 180.0° |
| CAO | CAP | CAS | NAT | 92.2° | 89.8° |
| CAP | CAO | CAN | H13 | 178.6° | 180.0° |
| CAO | CAP | CAS | H17 | 28.7° | 30.2° |
| CAO | CAP | CAS | H18 | 146.8° | 150.2° |
| OBA | CAO | CAP | CAS | 4.0° | 0.0° |
| OBA | CAO | CAN | H13 | 0.4° | 0.0° |
| CAO | OBA | CBB | H14 | 180.0° | 60.0° |
| CAO | OBA | CBB | H15 | 60.0° | 60.0° |
| CAO | OBA | CBB | H16 | 60.0° | 180.0° |
| CAP | CAS | NAT | CAU | 21.1° | 89.7° |
| CAP | CAS | NAT | H17 | 121.0° | 120.0° |
| CAP | CAS | NAT | H18 | 120.9° | 120.0° |
| CAP | CAS | NAT | CAX | 161.9° | 90.0° |
| CAP | CAS | H17 | H18 | 117.1° | 119.9° |
| CAV | CAU | NAT | H19 | 180.0° | 179.9° |
| CAU | CAV | NAW | H20 | 180.0° | 180.0° |
| CAV | CAU | NAT | CAS | 179.0° | 180.0° |
| CAV | CAU | NAT | CAX | 1.7° | 0.2° |
| CAU | CAV | NAW | CAX | 1.3° | 0.2° |
| NAT | CAU | CAV | NAW | 1.9° | 0.0° |
| CAU | NAT | CAS | CAX | 176.9° | 179.7° |
| CAU | NAT | CAX | NAW | 0.8° | 0.3° |
| CAU | NAT | CAS | H17 | 99.8° | 150.3° |
| CAU | NAT | CAS | H18 | 142.1° | 30.3° |
| NAT | CAU | CAV | H20 | 178.1° | 179.9° |
| CAU | NAT | CAX | H21 | 179.2° | 179.7° |
| CAV | NAW | CAX | NAT | 0.3° | 0.3° |
| NAW | CAV | CAU | H19 | 178.1° | 180.0° |
| CAV | NAW | CAX | H21 | 179.7° | 179.7° |
| OBA | CBB | H14 | H15 | 120.0° | 120.0° |
| OBA | CBB | H14 | H16 | 120.0° | 120.0° |
| OBA | CBB | H15 | H16 | 120.0° | 120.0° |
| CAS | NAT | CAX | NAW | 178.4° | 179.9° |
| NAT | CAS | H17 | H18 | 117.1° | 120.1° |
| CAS | NAT | CAU | H19 | 1.0° | 0.1° |
| CAS | NAT | CAX | H21 | 1.6° | 0.0° |
| NAT | CAX | NAW | H21 | 180.0° | 179.9° |
| CAX | NAT | CAS | H17 | 77.1° | 30.0° |
| CAX | NAT | CAS | H18 | 41.0° | 150.0° |
| CAX | NAT | CAU | H19 | 178.3° | 179.8° |
| CAX | NAW | CAV | H20 | 178.6° | 179.8° |
| H1 | CAK | H2 | H3 | 120.0° | 120.1° |
| H5 | CAC | CAB | H6 | 1.3° | 0.1° |
| H6 | CAB | CAA | H7 | 0.7° | 0.1° |
| H7 | CAA | CAF | H8 | 0.8° | 0.0° |
| H10 | CAZ | H11 | H12 | 120.0° | 120.0° |
| H14 | CBB | H15 | H16 | 120.0° | 120.0° |
| H19 | CAU | CAV | H20 | 1.9° | 0.0° |
