A1ER4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAL | sing | 1.51Å | 1.54Å | |
| CAI | CAQ | sing | 1.53Å | 1.54Å | |
| CAI | CAR | sing | 1.53Å | 1.53Å | |
| CAI | NAD | sing | 1.47Å | 1.47Å | |
| CAJ | CAN | doub | 1.39Å | 1.36Å | Aromatic |
| CAJ | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | NAC | sing | 1.41Å | 1.38Å | |
| CAK | CAM | sing | 1.53Å | 1.38Å | |
| CAK | NAC | sing | 1.47Å | 1.55Å | |
| CAL | NAC | sing | 1.35Å | 1.36Å | |
| CAL | OAB | doub | 1.21Å | 1.23Å | |
| CAM | OAA | sing | 1.43Å | 1.45Å | |
| CAN | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | OAA | sing | 1.36Å | 1.32Å | |
| CAO | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | CAT | sing | 1.48Å | 1.35Å | |
| CAP | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAV | doub | 1.38Å | 1.36Å | Aromatic |
| CAT | NAF | sing | 1.35Å | 1.33Å | Aromatic |
| CAV | CAW | sing | 1.47Å | 1.36Å | |
| CAV | NAE | sing | 1.38Å | 1.34Å | Aromatic |
| CAW | CAY | doub | 1.40Å | 1.41Å | Aromatic |
| CAW | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| CAX | NAE | sing | 1.36Å | 1.32Å | Aromatic |
| CAX | NAF | doub | 1.31Å | 1.32Å | Aromatic |
| CAX | NAG | sing | 1.38Å | 1.33Å | |
| CAY | CBA | sing | 1.51Å | 1.40Å | |
| CAY | CBB | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBC | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | NAH | doub | 1.32Å | 1.39Å | Aromatic |
| CBC | NAH | sing | 1.32Å | 1.39Å | Aromatic |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAM | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å | |
| CAQ | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.08Å | 1.08Å | |
| CAU | H13 | sing | 1.08Å | 1.08Å | |
| CAZ | H14 | sing | 1.08Å | 1.08Å | |
| CBA | H15 | sing | 1.09Å | 1.10Å | |
| CBA | H16 | sing | 1.09Å | 1.10Å | |
| CBA | H17 | sing | 1.09Å | 1.10Å | |
| CBB | H18 | sing | 1.08Å | 1.08Å | |
| CBC | H19 | sing | 1.08Å | 1.08Å | |
| NAD | H20 | sing | 1.01Å | 1.00Å | |
| NAD | H21 | sing | 1.01Å | 1.00Å | |
| NAE | H23 | sing | 0.97Å | 1.00Å | |
| NAG | H25 | sing | 0.97Å | 1.00Å | |
| NAG | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAI | CAQ | 81.9° | 109.5° |
| CAL | CAI | CAR | 132.8° | 109.5° |
| CAL | CAI | NAD | 79.5° | 109.5° |
| CAI | CAL | NAC | 114.6° | 120.0° |
| CAI | CAL | OAB | 118.1° | 120.0° |
| CAQ | CAI | CAR | 79.9° | 109.4° |
| CAQ | CAI | NAD | 131.4° | 109.5° |
| CAI | CAQ | H6 | 109.5° | 109.5° |
| CAI | CAQ | H7 | 109.5° | 109.5° |
| CAI | CAQ | H8 | 109.4° | 109.4° |
| CAR | CAI | NAD | 80.7° | 109.5° |
| CAI | CAR | H9 | 109.5° | 109.4° |
| CAI | CAR | H10 | 109.5° | 109.5° |
| CAI | CAR | H11 | 109.5° | 109.5° |
| CAI | NAD | H20 | 109.5° | 111.0° |
| CAI | NAD | H21 | 109.4° | 111.0° |
| CAN | CAJ | CAO | 117.9° | 120.3° |
| CAN | CAJ | NAC | 115.8° | 119.7° |
| CAJ | CAN | CAS | 118.6° | 119.7° |
| CAJ | CAN | OAA | 118.6° | 120.8° |
| CAO | CAJ | NAC | 122.9° | 119.9° |
| CAJ | CAO | CAP | 122.7° | 119.8° |
| CAJ | CAO | H5 | 118.7° | 120.1° |
| CAJ | NAC | CAK | 123.2° | 117.7° |
| CAJ | NAC | CAL | 123.4° | 121.2° |
| CAM | CAK | NAC | 97.6° | 107.7° |
| CAK | CAM | OAA | 116.4° | 108.9° |
| CAM | CAK | H1 | 112.4° | 109.8° |
| CAM | CAK | H2 | 112.4° | 109.8° |
| CAK | CAM | H3 | 107.7° | 109.6° |
| CAK | CAM | H4 | 107.7° | 109.6° |
| CAK | NAC | CAL | 112.9° | 121.1° |
| NAC | CAK | H1 | 112.4° | 109.6° |
| NAC | CAK | H2 | 112.4° | 109.9° |
| NAC | CAL | OAB | 126.5° | 119.9° |
| CAM | OAA | CAN | 114.6° | 117.8° |
| OAA | CAM | H3 | 107.7° | 109.4° |
| OAA | CAM | H4 | 107.7° | 109.7° |
| CAS | CAN | OAA | 116.3° | 119.5° |
| CAN | CAS | CAU | 120.5° | 120.2° |
| CAN | CAS | H12 | 119.7° | 119.9° |
| CAO | CAP | CAT | 117.0° | 120.1° |
| CAO | CAP | CAU | 116.7° | 119.7° |
| CAP | CAO | H5 | 118.6° | 120.1° |
| CAT | CAP | CAU | 126.3° | 120.1° |
| CAP | CAT | CAV | 134.2° | 126.2° |
| CAP | CAT | NAF | 115.7° | 126.2° |
| CAP | CAU | CAS | 120.5° | 120.2° |
| CAP | CAU | H13 | 119.7° | 119.9° |
| CAU | CAS | H12 | 119.7° | 119.9° |
| CAS | CAU | H13 | 119.7° | 119.9° |
| CAV | CAT | NAF | 108.8° | 107.6° |
| CAT | CAV | CAW | 133.0° | 126.8° |
| CAT | CAV | NAE | 105.0° | 106.3° |
| CAT | NAF | CAX | 106.9° | 109.7° |
| CAW | CAV | NAE | 119.6° | 126.8° |
| CAV | CAW | CAY | 124.9° | 120.9° |
| CAV | CAW | CAZ | 118.8° | 121.0° |
| CAV | NAE | CAX | 109.0° | 107.2° |
| CAV | NAE | H23 | 125.5° | 126.5° |
| CAY | CAW | CAZ | 115.1° | 118.1° |
| CAW | CAY | CBA | 125.0° | 120.5° |
| CAW | CAY | CBB | 120.5° | 119.0° |
| CAW | CAZ | CBC | 124.4° | 119.0° |
| CAW | CAZ | H14 | 117.8° | 120.5° |
| NAE | CAX | NAF | 109.3° | 109.2° |
| NAE | CAX | NAG | 125.1° | 125.4° |
| CAX | NAE | H23 | 125.5° | 126.4° |
| NAF | CAX | NAG | 125.6° | 125.4° |
| CAX | NAG | H25 | 109.5° | 120.0° |
| CAX | NAG | H26 | 109.5° | 120.0° |
| CBA | CAY | CBB | 114.0° | 120.5° |
| CAY | CBA | H15 | 109.5° | 109.5° |
| CAY | CBA | H16 | 109.5° | 109.5° |
| CAY | CBA | H17 | 109.5° | 109.5° |
| CAY | CBB | NAH | 122.0° | 120.9° |
| CAY | CBB | H18 | 119.0° | 119.5° |
| CAZ | CBC | NAH | 119.0° | 120.9° |
| CBC | CAZ | H14 | 117.8° | 120.5° |
| CAZ | CBC | H19 | 120.5° | 119.5° |
| CBB | NAH | CBC | 118.5° | 122.1° |
| NAH | CBB | H18 | 119.0° | 119.6° |
| NAH | CBC | H19 | 120.5° | 119.6° |
| H1 | CAK | H2 | 109.5° | 109.9° |
| H3 | CAM | H4 | 109.5° | 109.7° |
| H6 | CAQ | H7 | 109.5° | 109.5° |
| H6 | CAQ | H8 | 109.5° | 109.4° |
| H7 | CAQ | H8 | 109.5° | 109.5° |
| H9 | CAR | H10 | 109.5° | 109.5° |
| H9 | CAR | H11 | 109.5° | 109.5° |
| H10 | CAR | H11 | 109.4° | 109.5° |
| H15 | CBA | H16 | 109.4° | 109.5° |
| H15 | CBA | H17 | 109.5° | 109.5° |
| H16 | CBA | H17 | 109.5° | 109.5° |
| H20 | NAD | H21 | 109.5° | 111.0° |
| H25 | NAG | H26 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAI | CAQ | CAR | 136.3° | 120.0° |
| CAL | CAI | CAQ | NAD | 68.3° | 120.1° |
| CAL | CAI | CAR | NAD | 66.3° | 120.0° |
| CAI | CAL | NAC | CAJ | 179.9° | 175.9° |
| CAI | CAL | NAC | CAK | 8.0° | 4.0° |
| CAI | CAL | NAC | OAB | 169.5° | 180.0° |
| CAL | CAI | CAQ | H6 | 180.0° | 59.9° |
| CAL | CAI | CAQ | H7 | 60.0° | 180.0° |
| CAL | CAI | CAQ | H8 | 60.0° | 60.0° |
| CAL | CAI | CAR | H9 | 180.0° | 60.0° |
| CAL | CAI | CAR | H10 | 60.0° | 180.0° |
| CAL | CAI | CAR | H11 | 60.0° | 60.0° |
| CAL | CAI | NAD | H20 | 180.0° | 60.0° |
| CAL | CAI | NAD | H21 | 60.0° | 176.0° |
| CAQ | CAI | CAR | NAD | 135.2° | 120.0° |
| CAQ | CAI | CAL | NAC | 124.3° | 164.2° |
| CAQ | CAI | CAL | OAB | 65.3° | 15.8° |
| CAI | CAQ | H6 | H7 | 120.0° | 120.1° |
| CAI | CAQ | H6 | H8 | 120.0° | 120.0° |
| CAI | CAQ | H7 | H8 | 120.0° | 120.0° |
| CAQ | CAI | CAR | H9 | 111.1° | 180.0° |
| CAQ | CAI | CAR | H10 | 128.9° | 60.0° |
| CAQ | CAI | CAR | H11 | 8.9° | 60.0° |
| CAQ | CAI | NAD | H20 | 110.7° | 60.0° |
| CAQ | CAI | NAD | H21 | 129.3° | 63.9° |
| CAR | CAI | CAL | NAC | 167.6° | 75.8° |
| CAR | CAI | CAL | OAB | 2.8° | 104.2° |
| CAR | CAI | CAQ | H6 | 43.8° | 60.1° |
| CAR | CAI | CAQ | H7 | 76.3° | 60.0° |
| CAR | CAI | CAQ | H8 | 163.8° | 180.0° |
| CAI | CAR | H9 | H10 | 120.0° | 120.0° |
| CAI | CAR | H9 | H11 | 120.0° | 120.0° |
| CAI | CAR | H10 | H11 | 120.0° | 120.0° |
| CAR | CAI | NAD | H20 | 43.1° | 180.0° |
| CAR | CAI | NAD | H21 | 163.1° | 56.0° |
| NAD | CAI | CAL | NAC | 100.8° | 44.2° |
| NAD | CAI | CAL | OAB | 69.6° | 135.8° |
| NAD | CAI | CAQ | H6 | 111.7° | 180.0° |
| NAD | CAI | CAQ | H7 | 8.3° | 60.0° |
| NAD | CAI | CAQ | H8 | 128.3° | 60.0° |
| NAD | CAI | CAR | H9 | 113.7° | 60.0° |
| NAD | CAI | CAR | H10 | 6.3° | 60.0° |
| NAD | CAI | CAR | H11 | 126.3° | 179.9° |
| CAI | NAD | H20 | H21 | 120.0° | 123.9° |
| CAN | CAJ | CAO | NAC | 158.5° | 179.8° |
| CAN | CAJ | NAC | CAK | 12.2° | 13.9° |
| CAN | CAJ | NAC | CAL | 158.8° | 166.0° |
| CAJ | CAN | OAA | CAM | 0.4° | 20.4° |
| CAJ | CAN | CAS | OAA | 151.3° | 179.8° |
| CAN | CAJ | CAO | CAP | 12.8° | 0.2° |
| CAJ | CAN | CAS | CAU | 18.0° | 0.2° |
| CAN | CAJ | CAO | H5 | 167.2° | 179.9° |
| CAJ | CAN | CAS | H12 | 162.0° | 179.8° |
| CAO | CAJ | NAC | CAK | 171.1° | 166.3° |
| CAO | CAJ | NAC | CAL | 0.0° | 13.8° |
| CAO | CAJ | CAN | CAS | 20.8° | 0.3° |
| CAO | CAJ | CAN | OAA | 171.4° | 179.6° |
| CAJ | CAO | CAP | H5 | 180.0° | 180.0° |
| CAJ | CAO | CAP | CAT | 177.3° | 180.0° |
| CAJ | CAO | CAP | CAU | 1.2° | 0.0° |
| CAJ | NAC | CAK | CAM | 30.3° | 41.9° |
| CAJ | NAC | CAK | CAL | 171.9° | 179.9° |
| CAJ | NAC | CAL | OAB | 10.6° | 4.1° |
| NAC | CAJ | CAN | CAS | 179.2° | 179.5° |
| NAC | CAJ | CAN | OAA | 28.6° | 0.7° |
| NAC | CAJ | CAO | CAP | 171.3° | 179.6° |
| CAJ | NAC | CAK | H1 | 87.7° | 77.6° |
| CAJ | NAC | CAK | H2 | 148.3° | 161.5° |
| NAC | CAJ | CAO | H5 | 8.8° | 0.4° |
| CAM | CAK | NAC | H1 | 118.0° | 119.5° |
| CAM | CAK | NAC | H2 | 118.0° | 119.6° |
| CAM | CAK | NAC | CAL | 157.8° | 138.0° |
| CAK | CAM | OAA | H3 | 121.0° | 119.7° |
| CAK | CAM | OAA | H4 | 121.0° | 119.9° |
| CAK | CAM | OAA | CAN | 53.8° | 49.4° |
| CAM | CAK | H1 | H2 | 125.6° | 121.0° |
| CAK | CAM | H3 | H4 | 116.9° | 120.3° |
| CAK | NAC | CAL | OAB | 177.5° | 176.0° |
| NAC | CAK | CAM | OAA | 61.5° | 58.0° |
| NAC | CAK | H1 | H2 | 125.6° | 120.9° |
| NAC | CAK | CAM | H3 | 59.5° | 61.6° |
| NAC | CAK | CAM | H4 | 177.5° | 178.0° |
| CAL | NAC | CAK | H1 | 84.2° | 102.5° |
| CAL | NAC | CAK | H2 | 39.8° | 18.4° |
| CAM | OAA | CAN | CAS | 151.0° | 159.8° |
| OAA | CAM | CAK | H1 | 56.5° | 61.3° |
| OAA | CAM | CAK | H2 | 179.5° | 177.7° |
| OAA | CAM | H3 | H4 | 116.8° | 120.3° |
| CAN | CAS | CAU | CAP | 6.2° | 0.0° |
| CAN | CAS | CAU | H12 | 180.0° | 180.0° |
| CAN | CAS | CAU | H13 | 173.8° | 180.0° |
| OAA | CAN | CAS | CAU | 169.3° | 179.6° |
| CAN | OAA | CAM | H3 | 67.2° | 70.3° |
| CAN | OAA | CAM | H4 | 174.8° | 169.3° |
| OAA | CAN | CAS | H12 | 10.7° | 0.4° |
| CAO | CAP | CAT | CAU | 178.3° | 180.0° |
| CAO | CAP | CAU | CAS | 2.1° | 0.1° |
| CAO | CAP | CAT | CAV | 179.9° | 144.0° |
| CAO | CAP | CAT | NAF | 14.4° | 36.3° |
| CAO | CAP | CAU | H13 | 177.9° | 179.9° |
| CAT | CAP | CAU | CAS | 179.6° | 180.0° |
| CAP | CAT | CAV | NAF | 166.2° | 179.8° |
| CAP | CAT | CAV | CAW | 22.0° | 0.0° |
| CAP | CAT | CAV | NAE | 176.1° | 180.0° |
| CAP | CAT | NAF | CAX | 176.6° | 179.9° |
| CAT | CAP | CAO | H5 | 2.7° | 0.0° |
| CAT | CAP | CAU | H13 | 0.4° | 0.0° |
| CAP | CAU | CAS | H13 | 180.0° | 180.0° |
| CAU | CAP | CAT | CAV | 1.6° | 36.0° |
| CAU | CAP | CAT | NAF | 163.9° | 143.7° |
| CAU | CAP | CAO | H5 | 178.9° | 180.0° |
| CAP | CAU | CAS | H12 | 173.8° | 180.0° |
| CAT | CAV | CAW | NAE | 159.8° | 179.9° |
| CAT | CAV | CAW | CAY | 170.2° | 66.1° |
| CAT | CAV | CAW | CAZ | 22.8° | 113.6° |
| CAT | CAV | NAE | CAX | 8.6° | 0.0° |
| CAV | CAT | NAF | CAX | 7.5° | 0.4° |
| CAT | CAV | NAE | H23 | 171.4° | 180.0° |
| NAF | CAT | CAV | CAW | 171.8° | 179.8° |
| NAF | CAT | CAV | NAE | 9.9° | 0.2° |
| CAT | NAF | CAX | NAE | 2.0° | 0.4° |
| CAT | NAF | CAX | NAG | 177.8° | 179.9° |
| CAV | CAW | CAY | CAZ | 167.4° | 179.7° |
| CAW | CAV | NAE | CAX | 173.5° | 180.0° |
| CAV | CAW | CAY | CBA | 12.0° | 0.0° |
| CAV | CAW | CAY | CBB | 176.6° | 180.0° |
| CAV | CAW | CAZ | CBC | 176.9° | 180.0° |
| CAV | CAW | CAZ | H14 | 3.1° | 0.1° |
| CAW | CAV | NAE | H23 | 6.5° | 0.1° |
| NAE | CAV | CAW | CAY | 30.0° | 114.0° |
| NAE | CAV | CAW | CAZ | 137.0° | 66.4° |
| CAV | NAE | CAX | H23 | 180.0° | 180.0° |
| CAV | NAE | CAX | NAF | 4.3° | 0.3° |
| CAV | NAE | CAX | NAG | 175.8° | 180.0° |
| CAW | CAY | CBA | CBB | 171.9° | 180.0° |
| CAY | CAW | CAZ | CBC | 8.7° | 0.4° |
| CAW | CAY | CBB | NAH | 6.2° | 0.0° |
| CAY | CAW | CAZ | H14 | 171.3° | 179.7° |
| CAW | CAY | CBA | H15 | 85.0° | 94.9° |
| CAW | CAY | CBA | H16 | 155.0° | 145.1° |
| CAW | CAY | CBA | H17 | 35.0° | 25.1° |
| CAW | CAY | CBB | H18 | 173.9° | 180.0° |
| CAZ | CAW | CAY | CBA | 179.4° | 179.7° |
| CAZ | CAW | CAY | CBB | 9.2° | 0.4° |
| CAW | CAZ | CBC | H14 | 180.0° | 179.9° |
| CAW | CAZ | CBC | NAH | 4.6° | 0.1° |
| CAW | CAZ | CBC | H19 | 175.4° | 180.0° |
| NAE | CAX | NAF | NAG | 179.9° | 179.7° |
| NAE | CAX | NAG | H25 | 179.9° | 0.1° |
| NAE | CAX | NAG | H26 | 60.1° | 180.0° |
| NAF | CAX | NAE | H23 | 175.7° | 179.8° |
| NAF | CAX | NAG | H25 | 0.0° | 179.8° |
| NAF | CAX | NAG | H26 | 120.0° | 0.4° |
| NAG | CAX | NAE | H23 | 4.2° | 0.0° |
| CAX | NAG | H25 | H26 | 120.0° | 179.9° |
| CBA | CAY | CBB | NAH | 178.4° | 180.0° |
| CAY | CBA | H15 | H16 | 120.0° | 120.0° |
| CAY | CBA | H15 | H17 | 120.0° | 120.0° |
| CAY | CBA | H16 | H17 | 120.0° | 120.0° |
| CBA | CAY | CBB | H18 | 1.6° | 0.0° |
| CAY | CBB | NAH | H18 | 180.0° | 180.0° |
| CAY | CBB | NAH | CBC | 1.6° | 0.3° |
| CBB | CAY | CBA | H15 | 86.8° | 85.2° |
| CBB | CAY | CBA | H16 | 33.1° | 34.9° |
| CBB | CAY | CBA | H17 | 153.2° | 154.8° |
| CAZ | CBC | NAH | CBB | 0.7° | 0.2° |
| CAZ | CBC | NAH | H19 | 180.0° | 179.9° |
| CBB | NAH | CBC | H19 | 179.3° | 179.7° |
| NAH | CBC | CAZ | H14 | 175.4° | 180.0° |
| CBC | NAH | CBB | H18 | 178.4° | 179.7° |
| H1 | CAK | CAM | H3 | 177.5° | 179.1° |
| H1 | CAK | CAM | H4 | 64.5° | 58.7° |
| H2 | CAK | CAM | H3 | 58.6° | 58.1° |
| H2 | CAK | CAM | H4 | 59.5° | 62.3° |
| H6 | CAQ | H7 | H8 | 120.0° | 120.0° |
| H9 | CAR | H10 | H11 | 120.0° | 120.1° |
| H12 | CAS | CAU | H13 | 6.2° | 0.0° |
| H14 | CAZ | CBC | H19 | 4.6° | 0.1° |
| H15 | CBA | H16 | H17 | 120.0° | 120.0° |
