D57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAV | doub | 1.35Å | 1.33Å | Aromatic |
| CAU | NAT | sing | 1.34Å | 1.33Å | Aromatic |
| CAV | NAW | sing | 1.37Å | 1.33Å | Aromatic |
| NAT | CAS | doub | 1.31Å | 1.33Å | Aromatic |
| NAW | CAX | sing | 1.46Å | 1.49Å | |
| NAW | CAS | sing | 1.35Å | 1.33Å | Aromatic |
| CAX | CAY | sing | 1.51Å | 1.40Å | |
| CAS | CAR | sing | 1.51Å | 1.53Å | |
| CAY | CBD | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| CBD | CBC | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.53Å | 1.53Å | |
| CAO | OAN | sing | 1.45Å | 1.43Å | |
| CAZ | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CBC | CBB | doub | 1.38Å | 1.39Å | Aromatic |
| OAN | CAL | sing | 1.35Å | 1.36Å | |
| OAD | CAC | doub | 1.22Å | 1.23Å | |
| CAQ | CAP | sing | 1.51Å | 1.40Å | |
| CBA | CBB | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.47Å | 1.39Å | |
| CAL | OAM | doub | 1.22Å | 1.23Å | |
| CAP | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAE | sing | 1.47Å | 1.39Å | |
| CAC | OAB | sing | 1.35Å | 1.36Å | |
| CAK | CAI | sing | 1.41Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.41Å | 1.39Å | Aromatic |
| CAA | OAB | sing | 1.45Å | 1.43Å | |
| CAI | OAJ | sing | 1.36Å | 1.36Å | |
| CAI | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | OAG | sing | 1.35Å | 1.36Å | |
| CAF | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.08Å | 1.08Å | |
| CAV | H13 | sing | 1.08Å | 1.08Å | |
| CAX | H14 | sing | 1.09Å | 1.10Å | |
| CAX | H15 | sing | 1.09Å | 1.10Å | |
| CAZ | H16 | sing | 1.08Å | 1.08Å | |
| CBA | H17 | sing | 1.08Å | 1.08Å | |
| CBB | H18 | sing | 1.08Å | 1.08Å | |
| CBC | H19 | sing | 1.08Å | 1.08Å | |
| CBD | H20 | sing | 1.08Å | 1.08Å | |
| OAG | H21 | sing | 0.97Å | 0.95Å | |
| OAJ | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | CAU | NAT | 108.3° | 108.0° |
| CAU | CAV | NAW | 108.7° | 106.8° |
| CAV | CAU | H12 | 125.9° | 126.0° |
| CAU | CAV | H13 | 125.7° | 126.6° |
| CAU | NAT | CAS | 106.8° | 109.2° |
| NAT | CAU | H12 | 125.8° | 126.0° |
| CAV | NAW | CAX | 125.8° | 126.4° |
| CAV | NAW | CAS | 106.2° | 107.2° |
| NAW | CAV | H13 | 125.6° | 126.6° |
| NAT | CAS | NAW | 110.0° | 108.7° |
| NAT | CAS | CAR | 123.9° | 125.6° |
| CAX | NAW | CAS | 128.0° | 126.4° |
| NAW | CAX | CAY | 113.5° | 109.5° |
| NAW | CAX | H14 | 108.4° | 109.4° |
| NAW | CAX | H15 | 108.4° | 109.5° |
| NAW | CAS | CAR | 126.1° | 125.7° |
| CAX | CAY | CBD | 121.9° | 120.0° |
| CAX | CAY | CAZ | 118.9° | 120.0° |
| CAY | CAX | H14 | 108.4° | 109.5° |
| CAY | CAX | H15 | 108.4° | 109.5° |
| CAS | CAR | CAQ | 109.2° | 109.5° |
| CAS | CAR | H10 | 109.6° | 109.4° |
| CAS | CAR | H11 | 109.6° | 109.5° |
| CBD | CAY | CAZ | 119.2° | 120.0° |
| CAY | CBD | CBC | 120.5° | 120.0° |
| CAY | CBD | H20 | 119.8° | 120.0° |
| CAY | CAZ | CBA | 120.5° | 120.0° |
| CAY | CAZ | H16 | 119.8° | 120.0° |
| CBD | CBC | CBB | 120.1° | 120.0° |
| CBD | CBC | H19 | 120.0° | 120.0° |
| CBC | CBD | H20 | 119.8° | 120.0° |
| CAR | CAQ | CAP | 112.3° | 109.4° |
| CAR | CAQ | H8 | 108.7° | 109.4° |
| CAR | CAQ | H9 | 108.8° | 109.5° |
| CAQ | CAR | H10 | 109.5° | 109.5° |
| CAQ | CAR | H11 | 109.5° | 109.5° |
| CAO | OAN | CAL | 110.3° | 117.0° |
| OAN | CAO | H5 | 109.5° | 109.5° |
| OAN | CAO | H6 | 109.4° | 109.5° |
| OAN | CAO | H7 | 109.5° | 109.4° |
| CAZ | CBA | CBB | 120.0° | 120.0° |
| CBA | CAZ | H16 | 119.7° | 120.0° |
| CAZ | CBA | H17 | 120.0° | 120.0° |
| CBC | CBB | CBA | 119.8° | 120.0° |
| CBC | CBB | H18 | 120.1° | 120.0° |
| CBB | CBC | H19 | 120.0° | 120.0° |
| OAN | CAL | CAK | 115.2° | 120.0° |
| OAN | CAL | OAM | 123.9° | 120.0° |
| OAD | CAC | CAE | 121.6° | 120.0° |
| OAD | CAC | OAB | 123.6° | 119.9° |
| CAQ | CAP | CAK | 119.8° | 120.1° |
| CAQ | CAP | CAE | 121.0° | 120.1° |
| CAP | CAQ | H8 | 108.8° | 109.5° |
| CAP | CAQ | H9 | 108.7° | 109.5° |
| CBB | CBA | H17 | 120.0° | 120.0° |
| CBA | CBB | H18 | 120.1° | 120.0° |
| CAK | CAL | OAM | 120.8° | 120.0° |
| CAL | CAK | CAP | 121.6° | 120.1° |
| CAL | CAK | CAI | 118.5° | 120.0° |
| CAK | CAP | CAE | 119.1° | 119.9° |
| CAP | CAK | CAI | 119.9° | 119.9° |
| CAP | CAE | CAC | 122.6° | 120.1° |
| CAP | CAE | CAF | 119.7° | 119.9° |
| CAE | CAC | OAB | 114.7° | 120.1° |
| CAC | CAE | CAF | 117.7° | 120.1° |
| CAC | OAB | CAA | 109.7° | 117.1° |
| CAK | CAI | OAJ | 116.5° | 120.0° |
| CAK | CAI | CAH | 121.6° | 120.1° |
| CAE | CAF | OAG | 116.3° | 120.0° |
| CAE | CAF | CAH | 121.7° | 120.1° |
| OAB | CAA | H1 | 109.5° | 109.5° |
| OAB | CAA | H2 | 109.5° | 109.5° |
| OAB | CAA | H3 | 109.5° | 109.5° |
| OAJ | CAI | CAH | 122.0° | 119.9° |
| CAI | OAJ | H22 | 109.5° | 114.0° |
| CAI | CAH | CAF | 118.1° | 120.2° |
| CAI | CAH | H4 | 121.0° | 119.9° |
| OAG | CAF | CAH | 121.9° | 120.0° |
| CAF | OAG | H21 | 109.5° | 114.0° |
| CAF | CAH | H4 | 120.9° | 119.9° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H5 | CAO | H6 | 109.5° | 109.5° |
| H5 | CAO | H7 | 109.5° | 109.5° |
| H6 | CAO | H7 | 109.5° | 109.5° |
| H8 | CAQ | H9 | 109.5° | 109.5° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H14 | CAX | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | CAU | NAT | H12 | 180.0° | 179.9° |
| CAU | CAV | NAW | H13 | 180.0° | 179.9° |
| CAV | CAU | NAT | CAS | 0.1° | 0.2° |
| CAU | CAV | NAW | CAX | 179.5° | 180.0° |
| CAU | CAV | NAW | CAS | 0.7° | 0.1° |
| NAT | CAU | CAV | NAW | 0.5° | 0.0° |
| CAU | NAT | CAS | NAW | 0.4° | 0.2° |
| CAU | NAT | CAS | CAR | 179.9° | 180.0° |
| NAT | CAU | CAV | H13 | 179.5° | 180.0° |
| CAV | NAW | CAS | NAT | 0.7° | 0.2° |
| CAV | NAW | CAX | CAS | 178.5° | 179.9° |
| CAV | NAW | CAX | CAY | 81.5° | 93.0° |
| CAV | NAW | CAS | CAR | 179.8° | 180.0° |
| NAW | CAV | CAU | H12 | 179.5° | 179.9° |
| CAV | NAW | CAX | H14 | 39.1° | 147.0° |
| CAV | NAW | CAX | H15 | 157.9° | 27.1° |
| NAT | CAS | NAW | CAX | 179.4° | 179.9° |
| NAT | CAS | NAW | CAR | 179.6° | 179.8° |
| NAT | CAS | CAR | CAQ | 100.3° | 85.7° |
| NAT | CAS | CAR | H10 | 139.7° | 154.3° |
| NAT | CAS | CAR | H11 | 19.6° | 34.3° |
| CAS | NAT | CAU | H12 | 179.9° | 180.0° |
| NAW | CAX | CAY | H14 | 120.6° | 120.0° |
| NAW | CAX | CAY | H15 | 120.6° | 120.1° |
| CAX | NAW | CAS | CAR | 1.1° | 0.1° |
| NAW | CAX | CAY | CBD | 36.3° | 83.9° |
| NAW | CAX | CAY | CAZ | 144.7° | 95.9° |
| CAX | NAW | CAV | H13 | 0.6° | 0.1° |
| NAW | CAX | H14 | H15 | 118.2° | 120.0° |
| CAS | NAW | CAX | CAY | 100.1° | 86.9° |
| NAW | CAS | CAR | CAQ | 79.2° | 94.0° |
| NAW | CAS | CAR | H10 | 40.8° | 26.0° |
| NAW | CAS | CAR | H11 | 160.9° | 145.9° |
| CAS | NAW | CAV | H13 | 179.3° | 179.8° |
| CAS | NAW | CAX | H14 | 139.3° | 33.1° |
| CAS | NAW | CAX | H15 | 20.5° | 153.0° |
| CAX | CAY | CBD | CAZ | 178.9° | 179.7° |
| CAX | CAY | CBD | CBC | 179.6° | 179.8° |
| CAX | CAY | CAZ | CBA | 179.6° | 180.0° |
| CAY | CAX | H14 | H15 | 118.2° | 120.0° |
| CAX | CAY | CAZ | H16 | 0.4° | 0.1° |
| CAX | CAY | CBD | H20 | 0.4° | 0.1° |
| CAS | CAR | CAQ | H10 | 120.0° | 120.0° |
| CAS | CAR | CAQ | H11 | 120.0° | 120.0° |
| CAS | CAR | CAQ | CAP | 161.9° | 174.7° |
| CAS | CAR | CAQ | H8 | 41.4° | 54.7° |
| CAS | CAR | CAQ | H9 | 77.7° | 65.3° |
| CAS | CAR | H10 | H11 | 120.2° | 120.0° |
| CAY | CBD | CBC | H20 | 180.0° | 179.8° |
| CBD | CAY | CAZ | CBA | 0.6° | 0.3° |
| CAY | CBD | CBC | CBB | 0.4° | 0.5° |
| CBD | CAY | CAX | H14 | 84.3° | 156.1° |
| CBD | CAY | CAX | H15 | 156.9° | 36.2° |
| CBD | CAY | CAZ | H16 | 179.4° | 179.8° |
| CAY | CBD | CBC | H19 | 179.6° | 179.8° |
| CAZ | CAY | CBD | CBC | 0.7° | 0.5° |
| CAY | CAZ | CBA | H16 | 180.0° | 179.9° |
| CAY | CAZ | CBA | CBB | 0.3° | 0.1° |
| CAZ | CAY | CAX | H14 | 94.7° | 24.1° |
| CAZ | CAY | CAX | H15 | 24.2° | 144.1° |
| CAY | CAZ | CBA | H17 | 179.8° | 179.9° |
| CAZ | CAY | CBD | H20 | 179.3° | 179.7° |
| CBD | CBC | CBB | H19 | 180.0° | 179.7° |
| CBD | CBC | CBB | CBA | 0.1° | 0.3° |
| CBD | CBC | CBB | H18 | 179.9° | 179.8° |
| CAR | CAQ | CAP | H8 | 120.4° | 119.9° |
| CAR | CAQ | CAP | H9 | 120.4° | 120.0° |
| CAR | CAQ | CAP | CAK | 94.8° | 95.8° |
| CAR | CAQ | CAP | CAE | 86.8° | 84.8° |
| CAR | CAQ | H8 | H9 | 118.7° | 120.0° |
| CAQ | CAR | H10 | H11 | 120.1° | 120.0° |
| CAO | OAN | CAL | CAK | 169.6° | 179.9° |
| CAO | OAN | CAL | OAM | 8.2° | 0.1° |
| OAN | CAO | H5 | H6 | 120.0° | 120.0° |
| OAN | CAO | H5 | H7 | 120.0° | 120.0° |
| OAN | CAO | H6 | H7 | 120.0° | 120.0° |
| CAZ | CBA | CBB | CBC | 0.0° | 0.1° |
| CAZ | CBA | CBB | H17 | 180.0° | 180.0° |
| CAZ | CBA | CBB | H18 | 180.0° | 180.0° |
| CBC | CBB | CBA | H18 | 180.0° | 179.9° |
| CBC | CBB | CBA | H17 | 180.0° | 179.9° |
| CBB | CBC | CBD | H20 | 179.6° | 179.7° |
| OAN | CAL | CAK | OAM | 177.9° | 179.9° |
| OAN | CAL | CAK | CAP | 71.0° | 90.3° |
| OAN | CAL | CAK | CAI | 108.7° | 90.0° |
| CAL | OAN | CAO | H5 | 180.0° | 59.9° |
| CAL | OAN | CAO | H6 | 60.0° | 179.9° |
| CAL | OAN | CAO | H7 | 60.0° | 60.1° |
| OAD | CAC | CAE | CAP | 63.9° | 86.3° |
| OAD | CAC | CAE | OAB | 176.7° | 180.0° |
| OAD | CAC | CAE | CAF | 115.8° | 94.1° |
| OAD | CAC | OAB | CAA | 1.7° | 5.1° |
| CAQ | CAP | CAK | CAL | 1.3° | 0.3° |
| CAQ | CAP | CAK | CAE | 178.4° | 179.5° |
| CAQ | CAP | CAE | CAC | 1.3° | 0.3° |
| CAQ | CAP | CAK | CAI | 179.1° | 180.0° |
| CAQ | CAP | CAE | CAF | 179.0° | 180.0° |
| CAP | CAQ | H8 | H9 | 118.7° | 120.0° |
| CAP | CAQ | CAR | H10 | 78.2° | 65.3° |
| CAP | CAQ | CAR | H11 | 41.9° | 54.7° |
| CBB | CBA | CAZ | H16 | 179.7° | 179.9° |
| CBA | CBB | CBC | H19 | 180.0° | 180.0° |
| CAL | CAK | CAP | CAI | 179.7° | 179.7° |
| CAL | CAK | CAP | CAE | 179.7° | 179.7° |
| CAL | CAK | CAI | OAJ | 0.1° | 0.1° |
| CAL | CAK | CAI | CAH | 179.9° | 180.0° |
| OAM | CAL | CAK | CAP | 111.2° | 89.7° |
| OAM | CAL | CAK | CAI | 69.1° | 89.9° |
| CAK | CAP | CAE | CAC | 179.7° | 179.8° |
| CAK | CAP | CAE | CAF | 0.6° | 0.5° |
| CAP | CAK | CAI | OAJ | 179.6° | 179.7° |
| CAP | CAK | CAI | CAH | 0.2° | 0.3° |
| CAK | CAP | CAQ | H8 | 25.6° | 144.3° |
| CAK | CAP | CAQ | H9 | 144.7° | 24.2° |
| CAP | CAE | CAC | CAF | 179.7° | 179.7° |
| CAP | CAE | CAC | OAB | 119.4° | 93.8° |
| CAE | CAP | CAK | CAI | 0.6° | 0.6° |
| CAP | CAE | CAF | OAG | 179.6° | 179.8° |
| CAP | CAE | CAF | CAH | 0.2° | 0.2° |
| CAE | CAP | CAQ | H8 | 152.8° | 35.2° |
| CAE | CAP | CAQ | H9 | 33.7° | 155.2° |
| CAE | CAC | OAB | CAA | 178.3° | 174.9° |
| CAC | CAE | CAF | OAG | 0.2° | 0.1° |
| CAC | CAE | CAF | CAH | 179.9° | 179.9° |
| OAB | CAC | CAE | CAF | 60.9° | 85.9° |
| CAC | OAB | CAA | H1 | 180.0° | 55.3° |
| CAC | OAB | CAA | H2 | 60.0° | 175.3° |
| CAC | OAB | CAA | H3 | 60.0° | 64.7° |
| CAK | CAI | OAJ | CAH | 179.8° | 179.9° |
| CAK | CAI | CAH | CAF | 0.2° | 0.0° |
| CAK | CAI | CAH | H4 | 179.8° | 179.9° |
| CAK | CAI | OAJ | H22 | 20.2° | 90.0° |
| CAE | CAF | CAH | CAI | 0.3° | 0.0° |
| CAE | CAF | OAG | CAH | 179.7° | 180.0° |
| CAE | CAF | CAH | H4 | 179.8° | 180.0° |
| CAE | CAF | OAG | H21 | 180.0° | 90.0° |
| OAB | CAA | H1 | H2 | 120.0° | 120.0° |
| OAB | CAA | H1 | H3 | 120.1° | 120.0° |
| OAB | CAA | H2 | H3 | 120.0° | 120.0° |
| OAJ | CAI | CAH | CAF | 180.0° | 180.0° |
| OAJ | CAI | CAH | H4 | 0.0° | 0.0° |
| CAI | CAH | CAF | OAG | 180.0° | 180.0° |
| CAI | CAH | CAF | H4 | 180.0° | 180.0° |
| CAH | CAI | OAJ | H22 | 159.9° | 90.0° |
| OAG | CAF | CAH | H4 | 0.1° | 0.0° |
| CAH | CAF | OAG | H21 | 0.3° | 90.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H5 | CAO | H6 | H7 | 120.0° | 120.0° |
| H8 | CAQ | CAR | H10 | 161.4° | 174.7° |
| H8 | CAQ | CAR | H11 | 78.6° | 65.3° |
| H9 | CAQ | CAR | H10 | 42.3° | 54.7° |
| H9 | CAQ | CAR | H11 | 162.3° | 174.7° |
| H12 | CAU | CAV | H13 | 0.5° | 0.2° |
| H16 | CAZ | CBA | H17 | 0.2° | 0.1° |
| H17 | CBA | CBB | H18 | 0.0° | 0.0° |
| H18 | CBB | CBC | H19 | 0.1° | 0.1° |
| H19 | CBC | CBD | H20 | 0.4° | 0.1° |
