4TS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAZ | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | CBB | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.37Å | Aromatic |
| CAP | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.39Å | 1.41Å | Aromatic |
| CAR | CAS | doub | 1.38Å | 1.36Å | Aromatic |
| CBB | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAW | OAV | sing | 1.36Å | 1.37Å | |
| CAJ | C4 | sing | 1.51Å | 1.41Å | |
| CAJ | CAK | sing | 1.53Å | 1.50Å | |
| CAG | C5 | sing | 1.48Å | 1.42Å | |
| CAG | CAT | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | NAH | sing | 1.38Å | 1.32Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CLA | sing | 1.74Å | 1.63Å | |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | NAI | sing | 1.38Å | 1.31Å | |
| CAK | OAL | sing | 1.43Å | 1.43Å | |
| OAV | CAO | sing | 1.43Å | 1.43Å | |
| CAO | CAN | sing | 1.53Å | 1.53Å | |
| OAL | CAM | sing | 1.43Å | 1.43Å | |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| CAT | H1 | sing | 1.08Å | 1.08Å | |
| CAR | H2 | sing | 1.08Å | 1.08Å | |
| CAQ | H3 | sing | 1.08Å | 1.08Å | |
| CAP | H4 | sing | 1.08Å | 1.08Å | |
| NAH | H5 | sing | 0.97Å | 1.00Å | |
| NAH | H6 | sing | 0.97Å | 1.00Å | |
| NAI | H7 | sing | 0.97Å | 1.00Å | |
| NAI | H8 | sing | 0.97Å | 1.00Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAX | H19 | sing | 1.08Å | 1.08Å | |
| CAY | H20 | sing | 1.08Å | 1.08Å | |
| CAZ | H21 | sing | 1.08Å | 1.08Å | |
| CBA | H22 | sing | 1.08Å | 1.08Å | |
| CBB | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAY | CAZ | CBA | 120.5° | 120.1° |
| CAZ | CAY | CAX | 120.4° | 120.0° |
| CAZ | CAY | H20 | 119.8° | 120.0° |
| CAY | CAZ | H21 | 119.7° | 120.0° |
| CAZ | CBA | CBB | 119.2° | 120.0° |
| CBA | CAZ | H21 | 119.7° | 119.9° |
| CAZ | CBA | H22 | 120.4° | 120.0° |
| CAY | CAX | CAW | 119.7° | 119.9° |
| CAY | CAX | H19 | 120.1° | 120.0° |
| CAX | CAY | H20 | 119.8° | 120.0° |
| CBA | CBB | CAW | 120.7° | 119.9° |
| CBB | CBA | H22 | 120.4° | 120.0° |
| CBA | CBB | H23 | 119.7° | 120.0° |
| CAP | CAQ | CAR | 119.2° | 120.1° |
| CAQ | CAP | CAG | 123.5° | 120.0° |
| CAP | CAQ | H3 | 120.4° | 120.0° |
| CAQ | CAP | H4 | 118.3° | 120.0° |
| CAQ | CAR | CAS | 117.5° | 120.3° |
| CAQ | CAR | H2 | 121.2° | 119.9° |
| CAR | CAQ | H3 | 120.4° | 120.0° |
| CAP | CAG | C5 | 120.0° | 120.1° |
| CAP | CAG | CAT | 116.2° | 119.7° |
| CAG | CAP | H4 | 118.2° | 120.0° |
| CAX | CAW | CBB | 119.5° | 119.9° |
| CAX | CAW | OAV | 124.2° | 120.0° |
| CAW | CAX | H19 | 120.2° | 120.1° |
| CAR | CAS | CAT | 123.9° | 120.1° |
| CAR | CAS | CLA | 116.4° | 119.9° |
| CAS | CAR | H2 | 121.3° | 119.9° |
| CBB | CAW | OAV | 116.4° | 120.1° |
| CAW | CBB | H23 | 119.7° | 120.0° |
| CAW | OAV | CAO | 118.4° | 117.0° |
| C4 | CAJ | CAK | 111.6° | 109.5° |
| CAJ | C4 | C5 | 122.8° | 120.4° |
| CAJ | C4 | N3 | 118.4° | 120.4° |
| C4 | CAJ | H9 | 108.9° | 109.4° |
| C4 | CAJ | H10 | 109.0° | 109.4° |
| CAJ | CAK | OAL | 110.0° | 109.5° |
| CAK | CAJ | H9 | 109.0° | 109.5° |
| CAK | CAJ | H10 | 108.9° | 109.5° |
| CAJ | CAK | H11 | 109.3° | 109.4° |
| CAJ | CAK | H12 | 109.3° | 109.5° |
| C5 | CAG | CAT | 123.6° | 120.1° |
| CAG | C5 | C4 | 122.1° | 120.9° |
| CAG | C5 | C6 | 121.9° | 120.9° |
| CAG | CAT | CAS | 119.7° | 119.8° |
| CAG | CAT | H1 | 120.1° | 120.0° |
| C5 | C4 | N3 | 118.7° | 119.1° |
| C4 | C5 | C6 | 115.9° | 118.3° |
| C4 | N3 | C2 | 122.1° | 121.0° |
| C5 | C6 | NAH | 121.1° | 120.6° |
| C5 | C6 | N1 | 122.7° | 118.9° |
| N3 | C2 | N1 | 122.0° | 121.9° |
| N3 | C2 | NAI | 118.4° | 119.0° |
| NAH | C6 | N1 | 116.2° | 120.5° |
| C6 | NAH | H5 | 109.5° | 120.0° |
| C6 | NAH | H6 | 109.5° | 120.0° |
| C6 | N1 | C2 | 118.4° | 120.7° |
| CAT | CAS | CLA | 119.6° | 120.0° |
| CAS | CAT | H1 | 120.2° | 120.1° |
| N1 | C2 | NAI | 119.6° | 119.0° |
| C2 | NAI | H7 | 109.5° | 120.0° |
| C2 | NAI | H8 | 109.5° | 120.0° |
| CAK | OAL | CAM | 109.6° | 114.0° |
| OAL | CAK | H11 | 109.3° | 109.5° |
| OAL | CAK | H12 | 109.3° | 109.5° |
| OAV | CAO | CAN | 107.7° | 109.5° |
| OAV | CAO | H17 | 109.9° | 109.4° |
| OAV | CAO | H18 | 109.9° | 109.5° |
| CAO | CAN | CAM | 109.9° | 109.5° |
| CAO | CAN | H15 | 109.4° | 109.4° |
| CAO | CAN | H16 | 109.4° | 109.5° |
| CAN | CAO | H17 | 109.9° | 109.5° |
| CAN | CAO | H18 | 109.9° | 109.5° |
| OAL | CAM | CAN | 108.3° | 109.5° |
| OAL | CAM | H13 | 109.8° | 109.4° |
| OAL | CAM | H14 | 109.8° | 109.5° |
| CAN | CAM | H13 | 109.8° | 109.5° |
| CAN | CAM | H14 | 109.8° | 109.5° |
| CAM | CAN | H15 | 109.4° | 109.5° |
| CAM | CAN | H16 | 109.3° | 109.5° |
| H5 | NAH | H6 | 109.5° | 120.0° |
| H7 | NAI | H8 | 109.5° | 120.0° |
| H9 | CAJ | H10 | 109.5° | 109.5° |
| H11 | CAK | H12 | 109.5° | 109.5° |
| H13 | CAM | H14 | 109.4° | 109.5° |
| H15 | CAN | H16 | 109.5° | 109.5° |
| H17 | CAO | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAY | CAZ | CBA | H21 | 180.0° | 179.9° |
| CAZ | CAY | CAX | H20 | 180.0° | 180.0° |
| CAY | CAZ | CBA | CBB | 0.2° | 0.4° |
| CAZ | CAY | CAX | CAW | 0.3° | 0.0° |
| CAZ | CAY | CAX | H19 | 179.7° | 180.0° |
| CAY | CAZ | CBA | H22 | 179.8° | 180.0° |
| CBA | CAZ | CAY | CAX | 0.2° | 0.1° |
| CAZ | CBA | CBB | H22 | 180.0° | 179.6° |
| CAZ | CBA | CBB | CAW | 0.2° | 0.7° |
| CBA | CAZ | CAY | H20 | 179.8° | 179.9° |
| CAZ | CBA | CBB | H23 | 179.7° | 180.0° |
| CAY | CAX | CAW | H19 | 180.0° | 180.0° |
| CAY | CAX | CAW | CBB | 0.3° | 0.2° |
| CAY | CAX | CAW | OAV | 179.3° | 180.0° |
| CAX | CAY | CAZ | H21 | 179.7° | 180.0° |
| CBA | CBB | CAW | CAX | 0.3° | 0.6° |
| CBA | CBB | CAW | H23 | 180.0° | 179.3° |
| CBA | CBB | CAW | OAV | 179.3° | 179.7° |
| CBB | CBA | CAZ | H21 | 179.7° | 179.7° |
| CAP | CAQ | CAR | H3 | 180.0° | 179.8° |
| CAQ | CAP | CAG | H4 | 180.0° | 179.8° |
| CAP | CAQ | CAR | CAS | 0.8° | 0.0° |
| CAQ | CAP | CAG | C5 | 176.4° | 180.0° |
| CAQ | CAP | CAG | CAT | 1.0° | 0.5° |
| CAP | CAQ | CAR | H2 | 179.2° | 180.0° |
| CAR | CAQ | CAP | CAG | 0.6° | 0.2° |
| CAQ | CAR | CAS | H2 | 180.0° | 180.0° |
| CAQ | CAR | CAS | CAT | 1.8° | 0.0° |
| CAQ | CAR | CAS | CLA | 179.1° | 180.0° |
| CAR | CAQ | CAP | H4 | 179.4° | 180.0° |
| CAP | CAG | C5 | CAT | 175.0° | 179.5° |
| CAP | CAG | C5 | C4 | 64.8° | 68.4° |
| CAP | CAG | C5 | C6 | 111.1° | 111.6° |
| CAP | CAG | CAT | CAS | 0.0° | 0.5° |
| CAP | CAG | CAT | H1 | 180.0° | 179.8° |
| CAG | CAP | CAQ | H3 | 179.4° | 180.0° |
| CAX | CAW | CBB | OAV | 179.6° | 179.8° |
| CAX | CAW | OAV | CAO | 0.8° | 179.9° |
| CAW | CAX | CAY | H20 | 179.8° | 180.0° |
| CAX | CAW | CBB | H23 | 179.7° | 179.9° |
| CAR | CAS | CAT | CAG | 1.4° | 0.3° |
| CAR | CAS | CAT | CLA | 177.2° | 180.0° |
| CAR | CAS | CAT | H1 | 178.6° | 180.0° |
| CAS | CAR | CAQ | H3 | 179.2° | 179.8° |
| CBB | CAW | OAV | CAO | 179.7° | 0.3° |
| CBB | CAW | CAX | H19 | 179.7° | 179.7° |
| CAW | CBB | CBA | H22 | 179.8° | 179.7° |
| CAW | OAV | CAO | CAN | 162.7° | 180.0° |
| CAW | OAV | CAO | H17 | 43.0° | 60.0° |
| CAW | OAV | CAO | H18 | 77.6° | 60.0° |
| OAV | CAW | CAX | H19 | 0.8° | 0.0° |
| OAV | CAW | CBB | H23 | 0.7° | 0.3° |
| C4 | CAJ | CAK | H9 | 120.3° | 120.0° |
| C4 | CAJ | CAK | H10 | 120.3° | 120.0° |
| CAJ | C4 | C5 | CAG | 1.8° | 0.3° |
| CAJ | C4 | C5 | N3 | 179.8° | 179.7° |
| CAJ | C4 | C5 | C6 | 177.9° | 179.8° |
| CAJ | C4 | N3 | C2 | 179.7° | 179.8° |
| C4 | CAJ | CAK | OAL | 67.8° | 175.9° |
| C4 | CAJ | H9 | H10 | 119.0° | 119.9° |
| C4 | CAJ | CAK | H11 | 172.1° | 55.9° |
| C4 | CAJ | CAK | H12 | 52.3° | 64.1° |
| CAK | CAJ | C4 | C5 | 96.0° | 88.5° |
| CAK | CAJ | C4 | N3 | 84.2° | 91.8° |
| CAJ | CAK | OAL | H11 | 120.1° | 120.0° |
| CAJ | CAK | OAL | H12 | 120.1° | 120.0° |
| CAJ | CAK | OAL | CAM | 152.8° | 180.0° |
| CAK | CAJ | H9 | H10 | 119.0° | 120.1° |
| CAJ | CAK | H11 | H12 | 119.7° | 120.0° |
| CAG | C5 | C4 | C6 | 176.1° | 179.9° |
| CAG | C5 | C4 | N3 | 178.0° | 180.0° |
| CAG | C5 | C6 | NAH | 2.4° | 0.0° |
| CAG | C5 | C6 | N1 | 179.7° | 180.0° |
| C5 | CAG | CAT | CAS | 175.2° | 180.0° |
| C5 | CAG | CAT | H1 | 4.8° | 0.3° |
| C5 | CAG | CAP | H4 | 3.6° | 0.2° |
| CAT | CAG | C5 | C4 | 120.2° | 112.1° |
| CAT | CAG | C5 | C6 | 64.0° | 67.9° |
| CAG | CAT | CAS | H1 | 180.0° | 179.7° |
| CAG | CAT | CAS | CLA | 178.7° | 179.7° |
| CAT | CAG | CAP | H4 | 179.0° | 179.7° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | NAH | 178.5° | 180.0° |
| C4 | C5 | C6 | N1 | 3.6° | 0.0° |
| C5 | C4 | CAJ | H9 | 24.3° | 151.5° |
| C5 | C4 | CAJ | H10 | 143.7° | 31.5° |
| N3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| C4 | N3 | C2 | NAI | 179.8° | 180.0° |
| N3 | C4 | CAJ | H9 | 155.5° | 28.2° |
| N3 | C4 | CAJ | H10 | 36.1° | 148.2° |
| C5 | C6 | NAH | N1 | 178.0° | 180.0° |
| C5 | C6 | N1 | C2 | 3.3° | 0.0° |
| C5 | C6 | NAH | H5 | 178.0° | 0.1° |
| C5 | C6 | NAH | H6 | 62.0° | 180.0° |
| N3 | C2 | N1 | C6 | 1.3° | 0.0° |
| N3 | C2 | N1 | NAI | 180.0° | 180.0° |
| N3 | C2 | NAI | H7 | 0.0° | 0.0° |
| N3 | C2 | NAI | H8 | 120.0° | 180.0° |
| NAH | C6 | N1 | C2 | 178.7° | 180.0° |
| C6 | NAH | H5 | H6 | 120.0° | 179.9° |
| C6 | N1 | C2 | NAI | 178.7° | 180.0° |
| N1 | C6 | NAH | H5 | 0.0° | 180.0° |
| N1 | C6 | NAH | H6 | 120.0° | 0.0° |
| CAT | CAS | CAR | H2 | 178.2° | 180.0° |
| CLA | CAS | CAT | H1 | 1.4° | 0.0° |
| CLA | CAS | CAR | H2 | 0.9° | 0.0° |
| N1 | C2 | NAI | H7 | 180.0° | 180.0° |
| N1 | C2 | NAI | H8 | 60.0° | 0.0° |
| C2 | NAI | H7 | H8 | 120.0° | 180.0° |
| CAK | OAL | CAM | CAN | 153.9° | 180.0° |
| OAL | CAK | CAJ | H9 | 52.5° | 64.2° |
| OAL | CAK | CAJ | H10 | 171.8° | 55.9° |
| OAL | CAK | H11 | H12 | 119.7° | 120.0° |
| CAK | OAL | CAM | H13 | 34.1° | 60.0° |
| CAK | OAL | CAM | H14 | 86.3° | 60.0° |
| OAV | CAO | CAN | H17 | 119.7° | 119.9° |
| OAV | CAO | CAN | H18 | 119.7° | 120.0° |
| OAV | CAO | CAN | CAM | 81.1° | 180.0° |
| OAV | CAO | CAN | H15 | 158.9° | 60.0° |
| OAV | CAO | CAN | H16 | 39.0° | 59.9° |
| OAV | CAO | H17 | H18 | 120.8° | 120.0° |
| CAO | CAN | CAM | OAL | 65.5° | 180.0° |
| CAO | CAN | CAM | H15 | 120.1° | 119.9° |
| CAO | CAN | CAM | H16 | 120.1° | 120.1° |
| CAO | CAN | CAM | H13 | 54.4° | 60.1° |
| CAO | CAN | CAM | H14 | 174.7° | 59.9° |
| CAO | CAN | H15 | H16 | 119.8° | 120.0° |
| CAN | CAO | H17 | H18 | 120.8° | 120.0° |
| OAL | CAM | CAN | H13 | 119.8° | 119.9° |
| OAL | CAM | CAN | H14 | 119.8° | 120.0° |
| CAM | OAL | CAK | H11 | 32.7° | 60.1° |
| CAM | OAL | CAK | H12 | 87.1° | 60.0° |
| OAL | CAM | H13 | H14 | 120.5° | 120.0° |
| OAL | CAM | CAN | H15 | 54.6° | 60.1° |
| OAL | CAM | CAN | H16 | 174.5° | 60.0° |
| CAN | CAM | H13 | H14 | 120.5° | 120.0° |
| CAM | CAN | H15 | H16 | 119.8° | 120.0° |
| CAM | CAN | CAO | H17 | 38.7° | 60.1° |
| CAM | CAN | CAO | H18 | 159.2° | 60.0° |
| H2 | CAR | CAQ | H3 | 0.8° | 0.2° |
| H3 | CAQ | CAP | H4 | 0.6° | 0.2° |
| H9 | CAJ | CAK | H11 | 67.6° | 175.9° |
| H9 | CAJ | CAK | H12 | 172.6° | 55.9° |
| H10 | CAJ | CAK | H11 | 51.8° | 64.1° |
| H10 | CAJ | CAK | H12 | 68.1° | 175.9° |
| H13 | CAM | CAN | H15 | 174.4° | 180.0° |
| H13 | CAM | CAN | H16 | 65.7° | 60.0° |
| H14 | CAM | CAN | H15 | 65.2° | 60.0° |
| H14 | CAM | CAN | H16 | 54.6° | NaN° |
| H15 | CAN | CAO | H17 | 81.4° | 180.0° |
| H15 | CAN | CAO | H18 | 39.1° | 60.0° |
| H16 | CAN | CAO | H17 | 158.7° | 60.0° |
| H16 | CAN | CAO | H18 | 80.7° | 180.0° |
| H19 | CAX | CAY | H20 | 0.3° | 0.0° |
| H20 | CAY | CAZ | H21 | 0.3° | 0.0° |
| H21 | CAZ | CBA | H22 | 0.2° | 0.0° |
| H22 | CBA | CBB | H23 | 0.3° | 0.4° |
