DWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | NAO | doub | 1.32Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| NAO | CAM | sing | 1.32Å | 1.40Å | Aromatic |
| CAP | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAN | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | C2 | sing | 1.48Å | 1.40Å | |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| NAC | C6 | sing | 1.38Å | 1.36Å | |
| NAC | CAR | sing | 1.40Å | 1.35Å | |
| C6 | C5 | sing | 1.46Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.34Å | Aromatic |
| CAX | CAS | sing | 1.51Å | 1.41Å | |
| CAR | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAS | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.35Å | Aromatic |
| C5 | CAH | doub | 1.38Å | 1.34Å | Aromatic |
| C4 | NAJ | doub | 1.32Å | 1.33Å | Aromatic |
| CAT | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| NAJ | NAI | sing | 1.40Å | 1.25Å | Aromatic |
| CAH | NAI | sing | 1.34Å | 1.34Å | Aromatic |
| CAV | CAW | sing | 1.40Å | 1.41Å | Aromatic |
| CAV | CAY | sing | 1.48Å | 1.42Å | |
| OBA | CAY | doub | 1.22Å | 1.24Å | |
| FBI | CBH | sing | 1.40Å | 1.29Å | |
| NAI | CAK | sing | 1.47Å | 1.49Å | |
| CAY | NAZ | sing | 1.35Å | 1.37Å | |
| NAZ | CBB | sing | 1.40Å | 1.37Å | |
| CBD | CBB | doub | 1.39Å | 1.41Å | Aromatic |
| CBD | CBF | sing | 1.38Å | 1.41Å | Aromatic |
| CBH | FBJ | sing | 1.40Å | 1.31Å | |
| CBH | FBK | sing | 1.40Å | 1.35Å | |
| CBH | CBF | sing | 1.51Å | 1.42Å | |
| CBB | CBC | sing | 1.39Å | 1.40Å | Aromatic |
| CBF | CBG | doub | 1.38Å | 1.40Å | Aromatic |
| CBC | CBE | doub | 1.38Å | 1.39Å | Aromatic |
| CBG | CBE | sing | 1.38Å | 1.40Å | Aromatic |
| CBD | H1 | sing | 1.08Å | 1.08Å | |
| CBG | H2 | sing | 1.08Å | 1.08Å | |
| CBE | H3 | sing | 1.08Å | 1.08Å | |
| CBC | H4 | sing | 1.08Å | 1.08Å | |
| NAZ | H5 | sing | 0.97Å | 1.00Å | |
| CAT | H6 | sing | 1.08Å | 1.08Å | |
| CAW | H7 | sing | 1.08Å | 1.08Å | |
| CAU | H8 | sing | 1.08Å | 1.08Å | |
| CAX | H9 | sing | 1.09Å | 1.10Å | |
| CAX | H10 | sing | 1.09Å | 1.10Å | |
| CAX | H11 | sing | 1.09Å | 1.10Å | |
| NAC | H12 | sing | 0.97Å | 1.00Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.08Å | 1.08Å | |
| CAP | H18 | sing | 1.08Å | 1.08Å | |
| CAQ | H19 | sing | 1.08Å | 1.08Å | |
| CAM | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAO | CAQ | CAP | 120.0° | 121.0° |
| CAQ | NAO | CAM | 118.7° | 121.9° |
| NAO | CAQ | H19 | 120.0° | 119.5° |
| CAQ | CAP | CAN | 120.7° | 119.3° |
| CAQ | CAP | H18 | 119.6° | 120.4° |
| CAP | CAQ | H19 | 120.0° | 119.5° |
| NAO | CAM | CAL | 121.8° | 120.6° |
| NAO | CAM | H20 | 119.1° | 119.8° |
| CAP | CAN | CAL | 119.8° | 118.3° |
| CAP | CAN | H17 | 120.1° | 120.9° |
| CAN | CAP | H18 | 119.6° | 120.3° |
| CAM | CAL | CAN | 118.9° | 118.9° |
| CAM | CAL | C2 | 119.1° | 120.6° |
| CAL | CAM | H20 | 119.1° | 119.7° |
| CAN | CAL | C2 | 121.8° | 120.5° |
| CAL | CAN | H17 | 120.1° | 120.8° |
| CAL | C2 | N1 | 119.5° | 117.8° |
| CAL | C2 | N3 | 120.5° | 117.9° |
| C2 | N1 | C6 | 121.0° | 122.0° |
| N1 | C2 | N3 | 119.9° | 124.3° |
| N1 | C6 | NAC | 116.3° | 121.2° |
| N1 | C6 | C5 | 119.5° | 117.6° |
| C2 | N3 | C4 | 119.6° | 120.9° |
| C6 | NAC | CAR | 126.5° | 120.0° |
| NAC | C6 | C5 | 124.2° | 121.2° |
| C6 | NAC | H12 | 116.7° | 120.0° |
| NAC | CAR | CAS | 118.5° | 120.0° |
| NAC | CAR | CAT | 121.1° | 120.0° |
| CAR | NAC | H12 | 116.8° | 119.9° |
| C6 | C5 | C4 | 118.6° | 117.4° |
| C6 | C5 | CAH | 137.3° | 136.0° |
| N3 | C4 | C5 | 121.5° | 117.8° |
| N3 | C4 | NAJ | 129.3° | 135.6° |
| CAX | CAS | CAR | 121.8° | 119.9° |
| CAX | CAS | CAU | 120.5° | 120.0° |
| CAS | CAX | H9 | 109.5° | 109.4° |
| CAS | CAX | H10 | 109.5° | 109.5° |
| CAS | CAX | H11 | 109.5° | 109.4° |
| CAS | CAR | CAT | 120.3° | 120.0° |
| CAR | CAS | CAU | 117.7° | 120.2° |
| CAR | CAT | CAV | 122.5° | 119.8° |
| CAR | CAT | H6 | 118.7° | 120.1° |
| CAS | CAU | CAW | 121.8° | 120.2° |
| CAS | CAU | H8 | 119.1° | 119.8° |
| C4 | C5 | CAH | 104.1° | 106.6° |
| C5 | C4 | NAJ | 109.2° | 106.6° |
| C5 | CAH | NAI | 108.3° | 107.8° |
| C5 | CAH | H13 | 125.9° | 126.1° |
| C4 | NAJ | NAI | 108.7° | 109.0° |
| CAT | CAV | CAW | 117.0° | 119.8° |
| CAT | CAV | CAY | 118.5° | 120.1° |
| CAV | CAT | H6 | 118.7° | 120.2° |
| CAU | CAW | CAV | 120.6° | 120.0° |
| CAU | CAW | H7 | 119.7° | 120.0° |
| CAW | CAU | H8 | 119.1° | 120.0° |
| NAJ | NAI | CAH | 109.7° | 110.0° |
| NAJ | NAI | CAK | 122.0° | 125.0° |
| CAH | NAI | CAK | 128.3° | 125.0° |
| NAI | CAH | H13 | 125.8° | 126.1° |
| CAW | CAV | CAY | 124.3° | 120.1° |
| CAV | CAW | H7 | 119.7° | 120.0° |
| CAV | CAY | OBA | 119.3° | 120.0° |
| CAV | CAY | NAZ | 117.0° | 120.0° |
| OBA | CAY | NAZ | 122.9° | 120.0° |
| FBI | CBH | FBJ | 107.1° | 109.4° |
| FBI | CBH | FBK | 108.8° | 109.5° |
| FBI | CBH | CBF | 111.1° | 109.5° |
| NAI | CAK | H14 | 109.5° | 109.5° |
| NAI | CAK | H15 | 109.5° | 109.5° |
| NAI | CAK | H16 | 109.4° | 109.5° |
| CAY | NAZ | CBB | 124.5° | 120.0° |
| CAY | NAZ | H5 | 117.8° | 120.0° |
| NAZ | CBB | CBD | 125.0° | 120.1° |
| NAZ | CBB | CBC | 117.2° | 120.1° |
| CBB | NAZ | H5 | 117.7° | 120.0° |
| CBB | CBD | CBF | 122.0° | 119.9° |
| CBD | CBB | CBC | 117.7° | 119.9° |
| CBB | CBD | H1 | 119.0° | 120.0° |
| CBD | CBF | CBH | 120.6° | 119.9° |
| CBD | CBF | CBG | 118.5° | 120.1° |
| CBF | CBD | H1 | 119.0° | 120.0° |
| FBJ | CBH | FBK | 107.8° | 109.5° |
| FBJ | CBH | CBF | 110.7° | 109.5° |
| FBK | CBH | CBF | 111.2° | 109.5° |
| CBH | CBF | CBG | 120.8° | 120.0° |
| CBB | CBC | CBE | 121.0° | 119.9° |
| CBB | CBC | H4 | 119.5° | 120.0° |
| CBF | CBG | CBE | 120.2° | 120.2° |
| CBF | CBG | H2 | 119.9° | 119.9° |
| CBC | CBE | CBG | 120.5° | 120.1° |
| CBC | CBE | H3 | 119.8° | 119.9° |
| CBE | CBC | H4 | 119.5° | 120.1° |
| CBE | CBG | H2 | 119.9° | 119.9° |
| CBG | CBE | H3 | 119.7° | 120.0° |
| H9 | CAX | H10 | 109.5° | 109.5° |
| H9 | CAX | H11 | 109.5° | 109.4° |
| H10 | CAX | H11 | 109.5° | 109.5° |
| H14 | CAK | H15 | 109.4° | 109.5° |
| H14 | CAK | H16 | 109.5° | 109.4° |
| H15 | CAK | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAO | CAQ | CAP | H19 | 180.0° | 179.7° |
| NAO | CAQ | CAP | CAN | 0.2° | 0.0° |
| CAQ | NAO | CAM | CAL | 1.1° | 0.5° |
| NAO | CAQ | CAP | H18 | 179.8° | 180.0° |
| CAQ | NAO | CAM | H20 | 178.9° | 180.0° |
| CAP | CAQ | NAO | CAM | 0.2° | 0.3° |
| CAQ | CAP | CAN | H18 | 180.0° | 180.0° |
| CAQ | CAP | CAN | CAL | 1.0° | 0.0° |
| CAQ | CAP | CAN | H17 | 178.9° | 180.0° |
| NAO | CAM | CAL | H20 | 180.0° | 179.5° |
| NAO | CAM | CAL | CAN | 1.9° | 0.5° |
| NAO | CAM | CAL | C2 | 178.4° | 179.7° |
| CAM | NAO | CAQ | H19 | 179.8° | 180.0° |
| CAP | CAN | CAL | CAM | 1.9° | 0.2° |
| CAP | CAN | CAL | H17 | 180.0° | 180.0° |
| CAP | CAN | CAL | C2 | 178.3° | 180.0° |
| CAN | CAP | CAQ | H19 | 179.8° | 179.7° |
| CAM | CAL | CAN | C2 | 176.4° | 179.8° |
| CAM | CAL | C2 | N1 | 5.6° | 12.6° |
| CAM | CAL | C2 | N3 | 171.0° | 167.4° |
| CAM | CAL | CAN | H17 | 178.1° | 179.8° |
| CAN | CAL | C2 | N1 | 178.0° | 167.2° |
| CAN | CAL | C2 | N3 | 5.4° | 12.8° |
| CAL | CAN | CAP | H18 | 178.9° | 180.0° |
| CAN | CAL | CAM | H20 | 178.1° | 180.0° |
| CAL | C2 | N1 | N3 | 176.7° | 179.9° |
| CAL | C2 | N1 | C6 | 178.0° | 180.0° |
| CAL | C2 | N3 | C4 | 177.7° | 179.7° |
| C2 | CAL | CAN | H17 | 1.7° | 0.0° |
| C2 | CAL | CAM | H20 | 1.5° | 0.2° |
| C2 | N1 | C6 | NAC | 177.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.2° |
| N1 | C2 | N3 | C4 | 1.1° | 0.3° |
| C6 | N1 | C2 | N3 | 1.3° | 0.1° |
| N1 | C6 | NAC | C5 | 178.2° | 179.8° |
| N1 | C6 | NAC | CAR | 163.5° | 9.1° |
| N1 | C6 | C5 | C4 | 0.2° | 0.2° |
| N1 | C6 | C5 | CAH | 179.4° | 179.7° |
| N1 | C6 | NAC | H12 | 16.5° | 170.8° |
| C2 | N3 | C4 | C5 | 0.2° | 0.3° |
| C2 | N3 | C4 | NAJ | 180.0° | 179.7° |
| C6 | NAC | CAR | H12 | 180.0° | 180.0° |
| C6 | NAC | CAR | CAS | 103.3° | 162.8° |
| C6 | NAC | CAR | CAT | 80.0° | 18.0° |
| NAC | C6 | C5 | C4 | 178.4° | 180.0° |
| NAC | C6 | C5 | CAH | 2.4° | 0.1° |
| CAR | NAC | C6 | C5 | 18.4° | 171.0° |
| NAC | CAR | CAS | CAX | 2.8° | 0.6° |
| NAC | CAR | CAS | CAT | 176.7° | 179.2° |
| NAC | CAR | CAS | CAU | 178.6° | 180.0° |
| NAC | CAR | CAT | CAV | 179.3° | 179.7° |
| NAC | CAR | CAT | H6 | 0.6° | 0.2° |
| C6 | C5 | C4 | N3 | 0.4° | 0.0° |
| C6 | C5 | C4 | CAH | 179.4° | 179.9° |
| C6 | C5 | C4 | NAJ | 179.4° | 180.0° |
| C6 | C5 | CAH | NAI | 179.5° | 180.0° |
| C5 | C6 | NAC | H12 | 161.6° | 9.0° |
| C6 | C5 | CAH | H13 | 0.5° | 0.1° |
| N3 | C4 | C5 | NAJ | 179.8° | 180.0° |
| N3 | C4 | C5 | CAH | 179.9° | 180.0° |
| N3 | C4 | NAJ | NAI | 179.8° | 180.0° |
| CAX | CAS | CAR | CAU | 178.6° | 179.5° |
| CAX | CAS | CAR | CAT | 179.4° | 179.8° |
| CAX | CAS | CAU | CAW | 179.8° | 180.0° |
| CAX | CAS | CAU | H8 | 0.2° | 0.0° |
| CAS | CAX | H9 | H10 | 120.0° | 120.0° |
| CAS | CAX | H9 | H11 | 120.0° | 119.9° |
| CAS | CAX | H10 | H11 | 120.0° | 120.0° |
| CAS | CAR | CAT | CAV | 2.8° | 0.5° |
| CAR | CAS | CAU | CAW | 1.2° | 0.5° |
| CAS | CAR | CAT | H6 | 177.2° | 179.4° |
| CAR | CAS | CAU | H8 | 178.8° | 179.4° |
| CAR | CAS | CAX | H9 | 89.3° | 90.6° |
| CAR | CAS | CAX | H10 | 150.7° | 29.5° |
| CAR | CAS | CAX | H11 | 30.7° | 149.5° |
| CAS | CAR | NAC | H12 | 76.7° | 17.2° |
| CAT | CAR | CAS | CAU | 1.9° | 0.8° |
| CAR | CAT | CAV | H6 | 180.0° | 179.9° |
| CAR | CAT | CAV | CAW | 2.6° | 0.0° |
| CAR | CAT | CAV | CAY | 177.3° | 179.8° |
| CAT | CAR | NAC | H12 | 100.0° | 162.0° |
| CAS | CAU | CAW | H8 | 180.0° | 179.9° |
| CAS | CAU | CAW | CAV | 1.2° | 0.0° |
| CAS | CAU | CAW | H7 | 178.8° | 180.0° |
| CAU | CAS | CAX | H9 | 89.3° | 89.9° |
| CAU | CAS | CAX | H10 | 30.7° | 150.0° |
| CAU | CAS | CAX | H11 | 150.7° | 29.9° |
| C5 | C4 | NAJ | NAI | 0.4° | 0.0° |
| C4 | C5 | CAH | NAI | 0.2° | 0.0° |
| C4 | C5 | CAH | H13 | 179.8° | 180.0° |
| CAH | C5 | C4 | NAJ | 0.1° | 0.0° |
| C5 | CAH | NAI | NAJ | 0.5° | 0.0° |
| C5 | CAH | NAI | H13 | 180.0° | 180.0° |
| C5 | CAH | NAI | CAK | 179.5° | 180.0° |
| C4 | NAJ | NAI | CAH | 0.5° | 0.0° |
| C4 | NAJ | NAI | CAK | 179.6° | 180.0° |
| CAT | CAV | CAW | CAU | 1.8° | 0.3° |
| CAT | CAV | CAW | CAY | 174.3° | 179.7° |
| CAT | CAV | CAY | OBA | 3.8° | 7.8° |
| CAT | CAV | CAY | NAZ | 174.0° | 172.2° |
| CAT | CAV | CAW | H7 | 178.2° | 179.7° |
| CAU | CAW | CAV | H7 | 180.0° | 180.0° |
| CAU | CAW | CAV | CAY | 176.1° | 180.0° |
| NAJ | NAI | CAH | CAK | 179.0° | 180.0° |
| NAJ | NAI | CAH | H13 | 179.5° | 180.0° |
| NAJ | NAI | CAK | H14 | 0.0° | 90.0° |
| NAJ | NAI | CAK | H15 | 120.0° | 30.1° |
| NAJ | NAI | CAK | H16 | 120.0° | 150.1° |
| CAH | NAI | CAK | H14 | 178.8° | 90.0° |
| CAH | NAI | CAK | H15 | 58.9° | 149.9° |
| CAH | NAI | CAK | H16 | 61.1° | 30.0° |
| CAW | CAV | CAY | OBA | 170.5° | 172.5° |
| CAW | CAV | CAY | NAZ | 0.3° | 7.5° |
| CAW | CAV | CAT | H6 | 177.4° | 179.9° |
| CAV | CAW | CAU | H8 | 178.8° | 180.0° |
| CAV | CAY | OBA | NAZ | 169.6° | 180.0° |
| CAV | CAY | NAZ | CBB | 170.8° | 174.3° |
| CAV | CAY | NAZ | H5 | 9.2° | 5.6° |
| CAY | CAV | CAT | H6 | 2.7° | 0.3° |
| CAY | CAV | CAW | H7 | 3.8° | 0.0° |
| OBA | CAY | NAZ | CBB | 1.0° | 5.7° |
| OBA | CAY | NAZ | H5 | 179.0° | 174.4° |
| FBI | CBH | CBF | CBD | 39.9° | 179.7° |
| FBI | CBH | FBJ | FBK | 116.9° | 120.0° |
| FBI | CBH | FBJ | CBF | 121.2° | 120.0° |
| FBI | CBH | FBK | CBF | 122.6° | 120.0° |
| FBI | CBH | CBF | CBG | 142.0° | 0.0° |
| CAK | NAI | CAH | H13 | 0.5° | 0.0° |
| NAI | CAK | H14 | H15 | 120.0° | 120.1° |
| NAI | CAK | H14 | H16 | 120.0° | 120.0° |
| NAI | CAK | H15 | H16 | 120.0° | 120.0° |
| CAY | NAZ | CBB | H5 | 180.0° | 179.9° |
| CAY | NAZ | CBB | CBD | 27.8° | 147.4° |
| CAY | NAZ | CBB | CBC | 155.8° | 32.5° |
| NAZ | CBB | CBD | CBC | 176.4° | 179.9° |
| NAZ | CBB | CBD | CBF | 177.5° | 179.9° |
| NAZ | CBB | CBC | CBE | 178.6° | 179.8° |
| NAZ | CBB | CBD | H1 | 2.5° | 0.0° |
| NAZ | CBB | CBC | H4 | 1.4° | 0.2° |
| CBB | CBD | CBF | H1 | 180.0° | 179.9° |
| CBB | CBD | CBF | CBH | 178.3° | 180.0° |
| CBB | CBD | CBF | CBG | 0.1° | 0.3° |
| CBD | CBB | CBC | CBE | 1.9° | 0.3° |
| CBD | CBB | CBC | H4 | 178.1° | 179.9° |
| CBD | CBB | NAZ | H5 | 152.2° | 32.7° |
| CBD | CBF | CBH | FBJ | 78.9° | 60.4° |
| CBD | CBF | CBH | FBK | 161.3° | 59.7° |
| CBD | CBF | CBH | CBG | 178.1° | 179.7° |
| CBF | CBD | CBB | CBC | 1.1° | 0.0° |
| CBD | CBF | CBG | CBE | 0.6° | 0.3° |
| CBD | CBF | CBG | H2 | 179.4° | 179.7° |
| FBJ | CBH | FBK | CBF | 121.5° | 120.1° |
| FBJ | CBH | CBF | CBG | 99.2° | 120.0° |
| FBK | CBH | CBF | CBG | 20.6° | 120.0° |
| CBH | CBF | CBG | CBE | 178.8° | 179.9° |
| CBH | CBF | CBD | H1 | 1.7° | 0.1° |
| CBH | CBF | CBG | H2 | 1.3° | 0.0° |
| CBB | CBC | CBE | H4 | 180.0° | 179.6° |
| CBB | CBC | CBE | CBG | 1.5° | 0.3° |
| CBC | CBB | CBD | H1 | 178.9° | 179.9° |
| CBB | CBC | CBE | H3 | 178.5° | 179.7° |
| CBC | CBB | NAZ | H5 | 24.2° | 147.4° |
| CBF | CBG | CBE | CBC | 0.2° | 0.0° |
| CBF | CBG | CBE | H2 | 180.0° | 179.9° |
| CBG | CBF | CBD | H1 | 179.9° | 179.8° |
| CBF | CBG | CBE | H3 | 179.8° | 180.0° |
| CBC | CBE | CBG | H3 | 180.0° | 180.0° |
| CBC | CBE | CBG | H2 | 179.8° | 180.0° |
| CBG | CBE | CBC | H4 | 178.5° | 179.9° |
| H2 | CBG | CBE | H3 | 0.2° | 0.0° |
| H3 | CBE | CBC | H4 | 1.5° | 0.1° |
| H7 | CAW | CAU | H8 | 1.2° | 0.0° |
| H9 | CAX | H10 | H11 | 120.0° | 120.0° |
| H14 | CAK | H15 | H16 | 120.0° | 120.0° |
| H17 | CAN | CAP | H18 | 1.1° | 0.0° |
| H18 | CAP | CAQ | H19 | 0.2° | 0.3° |
