6JS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | CAX | doub | 1.35Å | 1.33Å | Aromatic |
| CAY | OAZ | sing | 1.34Å | 1.37Å | Aromatic |
| CAX | CAW | sing | 1.41Å | 1.33Å | Aromatic |
| OAZ | CAV | sing | 1.35Å | 1.33Å | Aromatic |
| CAW | CAV | doub | 1.36Å | 1.33Å | Aromatic |
| CAV | CAR | sing | 1.48Å | 1.33Å | |
| CAR | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | OBA | sing | 1.36Å | 1.36Å | |
| CAP | NAO | sing | 1.40Å | 1.35Å | |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
| CBB | OBA | sing | 1.43Å | 1.43Å | |
| NAO | C6 | sing | 1.38Å | 1.35Å | |
| C6 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.34Å | Aromatic |
| C5 | CAI | sing | 1.46Å | 1.33Å | Aromatic |
| C4 | NAG | sing | 1.36Å | 1.33Å | Aromatic |
| OAN | CAM | sing | 1.34Å | 1.39Å | Aromatic |
| OAN | CAJ | sing | 1.35Å | 1.34Å | Aromatic |
| CAM | CAL | doub | 1.35Å | 1.33Å | Aromatic |
| CAI | CAJ | sing | 1.48Å | 1.34Å | |
| CAI | NAH | doub | 1.31Å | 1.33Å | Aromatic |
| CAJ | CAK | doub | 1.36Å | 1.33Å | Aromatic |
| NAG | NAH | sing | 1.40Å | 1.19Å | Aromatic |
| CAL | CAK | sing | 1.41Å | 1.33Å | Aromatic |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAL | H2 | sing | 1.08Å | 1.08Å | |
| CAM | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| NAO | H6 | sing | 0.97Å | 1.00Å | |
| CAQ | H7 | sing | 1.08Å | 1.08Å | |
| CBB | H8 | sing | 1.09Å | 1.10Å | |
| CBB | H9 | sing | 1.09Å | 1.10Å | |
| CBB | H10 | sing | 1.09Å | 1.10Å | |
| CAT | H11 | sing | 1.08Å | 1.08Å | |
| CAS | H12 | sing | 1.08Å | 1.08Å | |
| CAY | H13 | sing | 1.08Å | 1.08Å | |
| CAX | H14 | sing | 1.08Å | 1.08Å | |
| CAW | H15 | sing | 1.08Å | 1.08Å | |
| NAG | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAY | OAZ | 108.0° | 108.7° |
| CAY | CAX | CAW | 108.7° | 107.0° |
| CAX | CAY | H13 | 126.0° | 125.6° |
| CAY | CAX | H14 | 125.6° | 126.5° |
| CAY | OAZ | CAV | 105.5° | 109.4° |
| OAZ | CAY | H13 | 126.0° | 125.7° |
| CAX | CAW | CAV | 107.2° | 106.7° |
| CAW | CAX | H14 | 125.7° | 126.5° |
| CAX | CAW | H15 | 126.4° | 126.6° |
| OAZ | CAV | CAW | 110.6° | 108.2° |
| OAZ | CAV | CAR | 125.0° | 125.9° |
| CAW | CAV | CAR | 124.4° | 125.9° |
| CAV | CAW | H15 | 126.4° | 126.6° |
| CAV | CAR | CAS | 120.5° | 120.1° |
| CAV | CAR | CAQ | 119.3° | 120.1° |
| CAS | CAR | CAQ | 120.2° | 119.9° |
| CAR | CAS | CAT | 119.6° | 120.0° |
| CAR | CAS | H12 | 120.2° | 120.0° |
| CAR | CAQ | CAP | 120.8° | 119.8° |
| CAR | CAQ | H7 | 119.6° | 120.1° |
| CAS | CAT | CAU | 119.9° | 120.2° |
| CAS | CAT | H11 | 120.1° | 119.9° |
| CAT | CAS | H12 | 120.2° | 120.0° |
| CAQ | CAP | CAU | 118.6° | 120.0° |
| CAQ | CAP | NAO | 125.3° | 120.0° |
| CAP | CAQ | H7 | 119.6° | 120.1° |
| CAT | CAU | CAP | 120.9° | 120.1° |
| CAT | CAU | OBA | 122.6° | 119.9° |
| CAU | CAT | H11 | 120.0° | 119.9° |
| CAP | CAU | OBA | 116.5° | 120.0° |
| CAU | CAP | NAO | 116.1° | 120.0° |
| CAU | OBA | CBB | 112.3° | 117.0° |
| CAP | NAO | C6 | 123.0° | 119.9° |
| CAP | NAO | H6 | 118.5° | 120.0° |
| C2 | N1 | C6 | 120.8° | 121.1° |
| N1 | C2 | N3 | 117.7° | 122.7° |
| N1 | C2 | H5 | 121.2° | 118.7° |
| N1 | C6 | NAO | 123.9° | 120.8° |
| N1 | C6 | C5 | 119.6° | 118.4° |
| C2 | N3 | C4 | 119.3° | 120.7° |
| N3 | C2 | H5 | 121.1° | 118.6° |
| OBA | CBB | H8 | 109.5° | 109.4° |
| OBA | CBB | H9 | 109.5° | 109.5° |
| OBA | CBB | H10 | 109.5° | 109.4° |
| NAO | C6 | C5 | 116.5° | 120.8° |
| C6 | NAO | H6 | 118.5° | 120.0° |
| C6 | C5 | C4 | 121.0° | 118.5° |
| C6 | C5 | CAI | 135.5° | 135.0° |
| N3 | C4 | C5 | 121.6° | 118.7° |
| N3 | C4 | NAG | 130.5° | 134.4° |
| C4 | C5 | CAI | 103.6° | 106.5° |
| C5 | C4 | NAG | 107.9° | 106.9° |
| C5 | CAI | CAJ | 128.1° | 126.3° |
| C5 | CAI | NAH | 108.8° | 107.3° |
| C4 | NAG | NAH | 110.4° | 109.4° |
| C4 | NAG | H4 | 124.8° | 125.3° |
| CAM | OAN | CAJ | 105.7° | 109.4° |
| OAN | CAM | CAL | 107.6° | 108.7° |
| OAN | CAM | H3 | 126.2° | 125.6° |
| OAN | CAJ | CAI | 125.4° | 126.0° |
| OAN | CAJ | CAK | 109.8° | 108.2° |
| CAM | CAL | CAK | 109.0° | 107.1° |
| CAM | CAL | H2 | 125.5° | 126.5° |
| CAL | CAM | H3 | 126.2° | 125.7° |
| CAJ | CAI | NAH | 123.0° | 126.4° |
| CAI | CAJ | CAK | 124.8° | 125.9° |
| CAI | NAH | NAG | 109.4° | 109.9° |
| CAJ | CAK | CAL | 107.9° | 106.7° |
| CAJ | CAK | H1 | 126.0° | 126.7° |
| NAH | NAG | H4 | 124.8° | 125.3° |
| CAL | CAK | H1 | 126.0° | 126.6° |
| CAK | CAL | H2 | 125.5° | 126.5° |
| H8 | CBB | H9 | 109.5° | 109.5° |
| H8 | CBB | H10 | 109.4° | 109.5° |
| H9 | CBB | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAY | OAZ | H13 | 180.0° | 179.7° |
| CAY | CAX | CAW | H14 | 180.0° | 179.8° |
| CAX | CAY | OAZ | CAV | 0.1° | 0.0° |
| CAY | CAX | CAW | CAV | 0.1° | 0.4° |
| CAY | CAX | CAW | H15 | 179.9° | 180.0° |
| OAZ | CAY | CAX | CAW | 0.0° | 0.2° |
| CAY | OAZ | CAV | CAW | 0.1° | 0.2° |
| CAY | OAZ | CAV | CAR | 179.7° | 180.0° |
| OAZ | CAY | CAX | H14 | 180.0° | 180.0° |
| CAX | CAW | CAV | OAZ | 0.2° | 0.3° |
| CAX | CAW | CAV | H15 | 180.0° | 179.7° |
| CAX | CAW | CAV | CAR | 179.7° | 179.9° |
| CAW | CAX | CAY | H13 | 180.0° | 180.0° |
| OAZ | CAV | CAW | CAR | 179.6° | 179.8° |
| OAZ | CAV | CAR | CAS | 5.8° | 180.0° |
| OAZ | CAV | CAR | CAQ | 174.2° | 0.3° |
| CAV | OAZ | CAY | H13 | 179.9° | 179.8° |
| OAZ | CAV | CAW | H15 | 179.8° | 180.0° |
| CAW | CAV | CAR | CAS | 174.7° | 0.3° |
| CAW | CAV | CAR | CAQ | 5.4° | 180.0° |
| CAV | CAW | CAX | H14 | 179.9° | 179.8° |
| CAV | CAR | CAS | CAQ | 179.9° | 179.7° |
| CAV | CAR | CAS | CAT | 179.8° | 180.0° |
| CAV | CAR | CAQ | CAP | 179.1° | 179.7° |
| CAV | CAR | CAQ | H7 | 0.9° | 0.2° |
| CAV | CAR | CAS | H12 | 0.2° | 0.3° |
| CAR | CAV | CAW | H15 | 0.2° | 0.2° |
| CAR | CAS | CAT | H12 | 180.0° | 179.7° |
| CAS | CAR | CAQ | CAP | 0.8° | 0.0° |
| CAR | CAS | CAT | CAU | 0.1° | 0.2° |
| CAS | CAR | CAQ | H7 | 179.2° | 179.9° |
| CAR | CAS | CAT | H11 | 179.9° | 179.7° |
| CAQ | CAR | CAS | CAT | 0.1° | 0.3° |
| CAR | CAQ | CAP | H7 | 180.0° | 179.9° |
| CAR | CAQ | CAP | CAU | 1.3° | 0.3° |
| CAR | CAQ | CAP | NAO | 179.7° | 180.0° |
| CAQ | CAR | CAS | H12 | 179.9° | 180.0° |
| CAS | CAT | CAU | H11 | 180.0° | 179.9° |
| CAS | CAT | CAU | CAP | 0.4° | 0.1° |
| CAS | CAT | CAU | OBA | 179.9° | 180.0° |
| CAQ | CAP | CAU | CAT | 1.1° | 0.3° |
| CAQ | CAP | CAU | NAO | 178.6° | 179.7° |
| CAQ | CAP | CAU | OBA | 179.4° | 179.7° |
| CAQ | CAP | NAO | C6 | 34.6° | 19.5° |
| CAQ | CAP | NAO | H6 | 145.4° | 160.5° |
| CAT | CAU | CAP | OBA | 179.5° | 180.0° |
| CAT | CAU | CAP | NAO | 179.7° | 179.9° |
| CAT | CAU | OBA | CBB | 3.0° | 0.0° |
| CAU | CAT | CAS | H12 | 179.9° | 180.0° |
| CAP | CAU | OBA | CBB | 177.6° | 180.0° |
| CAU | CAP | NAO | C6 | 146.9° | 160.2° |
| CAU | CAP | NAO | H6 | 33.1° | 19.8° |
| CAU | CAP | CAQ | H7 | 178.7° | 179.8° |
| CAP | CAU | CAT | H11 | 179.6° | 180.0° |
| OBA | CAU | CAP | NAO | 0.8° | 0.0° |
| CAU | OBA | CBB | H8 | 180.0° | 60.0° |
| CAU | OBA | CBB | H9 | 60.0° | 60.0° |
| CAU | OBA | CBB | H10 | 60.0° | 180.0° |
| OBA | CAU | CAT | H11 | 0.1° | 0.1° |
| CAP | NAO | C6 | N1 | 0.1° | 6.3° |
| CAP | NAO | C6 | H6 | 180.0° | 180.0° |
| CAP | NAO | C6 | C5 | 179.3° | 173.7° |
| NAO | CAP | CAQ | H7 | 0.3° | 0.1° |
| N1 | C2 | N3 | H5 | 180.0° | 179.7° |
| C2 | N1 | C6 | NAO | 179.8° | 180.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.5° |
| C6 | N1 | C2 | N3 | 0.5° | 0.3° |
| N1 | C6 | NAO | C5 | 179.2° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.1° |
| N1 | C6 | C5 | CAI | 180.0° | 179.9° |
| C6 | N1 | C2 | H5 | 179.5° | 179.9° |
| N1 | C6 | NAO | H6 | 179.9° | 173.7° |
| C2 | N3 | C4 | C5 | 0.1° | 0.5° |
| C2 | N3 | C4 | NAG | 180.0° | 179.8° |
| OBA | CBB | H8 | H9 | 120.0° | 120.0° |
| OBA | CBB | H8 | H10 | 120.0° | 119.9° |
| OBA | CBB | H9 | H10 | 120.0° | 120.0° |
| NAO | C6 | C5 | C4 | 179.8° | 180.0° |
| NAO | C6 | C5 | CAI | 0.8° | 0.1° |
| C6 | C5 | C4 | N3 | 0.3° | 0.2° |
| C6 | C5 | C4 | CAI | 179.6° | 179.9° |
| C6 | C5 | C4 | NAG | 179.8° | 180.0° |
| C6 | C5 | CAI | CAJ | 1.2° | 0.1° |
| C6 | C5 | CAI | NAH | 179.7° | 180.0° |
| C5 | C6 | NAO | H6 | 0.7° | 6.4° |
| N3 | C4 | C5 | NAG | 179.9° | 179.8° |
| N3 | C4 | C5 | CAI | 179.9° | 179.7° |
| N3 | C4 | NAG | NAH | 179.9° | 179.7° |
| C4 | N3 | C2 | H5 | 179.8° | 179.8° |
| N3 | C4 | NAG | H4 | 0.1° | 0.2° |
| C4 | C5 | CAI | CAJ | 179.4° | 180.0° |
| C4 | C5 | CAI | NAH | 0.2° | 0.1° |
| C5 | C4 | NAG | NAH | 0.2° | 0.0° |
| C5 | C4 | NAG | H4 | 179.9° | 179.9° |
| CAI | C5 | C4 | NAG | 0.2° | 0.1° |
| C5 | CAI | CAJ | OAN | 3.4° | 35.0° |
| C5 | CAI | CAJ | NAH | 179.1° | 179.9° |
| C5 | CAI | CAJ | CAK | 177.9° | 144.6° |
| C5 | CAI | NAH | NAG | 0.1° | 0.1° |
| C4 | NAG | NAH | CAI | 0.1° | 0.0° |
| C4 | NAG | NAH | H4 | 180.0° | 179.9° |
| OAN | CAM | CAL | H3 | 180.0° | 179.9° |
| CAM | OAN | CAJ | CAI | 179.3° | 179.9° |
| CAM | OAN | CAJ | CAK | 0.5° | 0.4° |
| OAN | CAM | CAL | CAK | 0.0° | 0.0° |
| OAN | CAM | CAL | H2 | 180.0° | 180.0° |
| CAJ | OAN | CAM | CAL | 0.3° | 0.3° |
| OAN | CAJ | CAI | CAK | 178.7° | 179.6° |
| OAN | CAJ | CAI | NAH | 175.7° | 144.9° |
| OAN | CAJ | CAK | CAL | 0.5° | 0.4° |
| OAN | CAJ | CAK | H1 | 179.5° | 179.9° |
| CAJ | OAN | CAM | H3 | 179.7° | 179.8° |
| CAM | CAL | CAK | CAJ | 0.3° | 0.2° |
| CAM | CAL | CAK | H2 | 180.0° | 180.0° |
| CAM | CAL | CAK | H1 | 179.7° | 179.9° |
| CAJ | CAI | NAH | NAG | 179.3° | 180.0° |
| CAI | CAJ | CAK | CAL | 179.4° | 180.0° |
| CAI | CAJ | CAK | H1 | 0.6° | 0.3° |
| NAH | CAI | CAJ | CAK | 3.0° | 35.5° |
| CAI | NAH | NAG | H4 | 180.0° | 179.9° |
| CAJ | CAK | CAL | H1 | 180.0° | 179.7° |
| CAJ | CAK | CAL | H2 | 179.7° | 179.8° |
| CAK | CAL | CAM | H3 | 180.0° | 179.9° |
| H1 | CAK | CAL | H2 | 0.3° | 0.1° |
| H2 | CAL | CAM | H3 | 0.0° | 0.1° |
| H8 | CBB | H9 | H10 | 120.0° | 120.0° |
| H11 | CAT | CAS | H12 | 0.1° | 0.1° |
| H13 | CAY | CAX | H14 | 0.0° | 0.2° |
| H14 | CAX | CAW | H15 | 0.1° | 0.2° |
