5TL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAO | CAV | doub | 1.22Å | 1.24Å | |
| NAW | CAV | sing | 1.35Å | 1.41Å | |
| CAV | CAQ | sing | 1.48Å | 1.47Å | |
| NAY | CAR | sing | 1.39Å | 1.48Å | |
| CAQ | CAR | doub | 1.40Å | 1.34Å | Aromatic |
| CAQ | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAS | CAT | doub | 1.38Å | 1.42Å | Aromatic |
| CAS | CAL | sing | 1.39Å | 1.33Å | Aromatic |
| CAR | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.46Å | Aromatic |
| CAP | CAH | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.49Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| CAL | CAJ | sing | 1.48Å | 1.48Å | |
| CAL | CAM | doub | 1.39Å | 1.37Å | Aromatic |
| CAJ | CAI | doub | 1.39Å | 1.36Å | Aromatic |
| CAU | S | sing | 1.76Å | 1.83Å | |
| CAU | CAN | doub | 1.38Å | 1.45Å | Aromatic |
| S | O4 | doub | 1.42Å | 1.43Å | |
| CAH | CAI | sing | 1.39Å | 1.36Å | Aromatic |
| CAH | CAG | sing | 1.48Å | 1.40Å | |
| CAM | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAD | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | CAB | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.41Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| CAN | H3 | sing | 1.08Å | 1.08Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CAT | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.08Å | 1.08Å | |
| NAY | H7 | sing | 0.97Å | 1.00Å | |
| NAY | H8 | sing | 0.97Å | 1.00Å | |
| NAW | H9 | sing | 0.97Å | 1.00Å | |
| NAW | H10 | sing | 0.97Å | 1.00Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAB | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | CAV | NAW | 117.1° | 120.0° |
| OAO | CAV | CAQ | 120.2° | 120.0° |
| NAW | CAV | CAQ | 122.7° | 120.0° |
| CAV | NAW | H9 | 120.0° | 120.0° |
| CAV | NAW | H10 | 120.0° | 120.0° |
| CAV | CAQ | CAR | 124.8° | 120.1° |
| CAV | CAQ | CAP | 115.9° | 120.1° |
| NAY | CAR | CAQ | 119.2° | 120.1° |
| NAY | CAR | CAJ | 116.2° | 120.1° |
| CAR | NAY | H7 | 109.5° | 120.0° |
| CAR | NAY | H8 | 109.5° | 120.0° |
| CAR | CAQ | CAP | 119.3° | 119.9° |
| CAQ | CAR | CAJ | 124.5° | 119.8° |
| CAQ | CAP | CAH | 116.9° | 120.0° |
| CAQ | CAP | H11 | 121.6° | 120.0° |
| CAT | CAS | CAL | 102.3° | 119.8° |
| CAS | CAT | CAU | 119.8° | 120.1° |
| CAS | CAT | H5 | 120.1° | 119.9° |
| CAT | CAS | H6 | 128.8° | 120.1° |
| CAS | CAL | CAJ | 107.1° | 120.1° |
| CAS | CAL | CAM | 143.2° | 119.8° |
| CAL | CAS | H6 | 128.8° | 120.1° |
| CAR | CAJ | CAL | 117.2° | 120.0° |
| CAR | CAJ | CAI | 116.1° | 119.9° |
| CAT | CAU | S | 124.0° | 119.9° |
| CAT | CAU | CAN | 128.4° | 120.2° |
| CAU | CAT | H5 | 120.0° | 119.9° |
| CAP | CAH | CAI | 121.0° | 120.3° |
| CAP | CAH | CAG | 120.1° | 119.9° |
| CAH | CAP | H11 | 121.5° | 120.0° |
| N1 | S | O2 | 108.8° | 106.4° |
| N1 | S | CAU | 112.5° | 107.2° |
| N1 | S | O4 | 110.9° | 106.4° |
| S | N1 | H1 | 109.5° | 120.0° |
| S | N1 | H2 | 109.5° | 120.0° |
| O2 | S | CAU | 103.7° | 106.4° |
| O2 | S | O4 | 107.9° | 123.1° |
| CAJ | CAL | CAM | 109.1° | 120.2° |
| CAL | CAJ | CAI | 126.4° | 120.1° |
| CAL | CAM | CAN | 115.6° | 119.9° |
| CAL | CAM | H4 | 122.2° | 120.0° |
| CAJ | CAI | CAH | 122.1° | 120.2° |
| CAJ | CAI | H12 | 119.0° | 119.9° |
| S | CAU | CAN | 107.5° | 119.9° |
| CAU | S | O4 | 112.6° | 106.4° |
| CAU | CAN | CAM | 108.2° | 120.1° |
| CAU | CAN | H3 | 125.9° | 119.9° |
| CAI | CAH | CAG | 118.9° | 119.8° |
| CAH | CAI | H12 | 118.9° | 120.0° |
| CAH | CAG | CAF | 119.4° | 120.1° |
| CAH | CAG | CAD | 119.4° | 120.1° |
| CAM | CAN | H3 | 125.9° | 120.0° |
| CAN | CAM | H4 | 122.2° | 120.1° |
| CAG | CAF | CAE | 118.9° | 119.9° |
| CAF | CAG | CAD | 121.1° | 119.8° |
| CAG | CAF | H15 | 120.6° | 120.1° |
| CAF | CAE | CAB | 120.4° | 120.1° |
| CAE | CAF | H15 | 120.6° | 120.1° |
| CAF | CAE | H16 | 119.8° | 119.9° |
| CAG | CAD | CAC | 119.6° | 119.9° |
| CAG | CAD | H13 | 120.2° | 120.1° |
| CAE | CAB | CAC | 120.3° | 120.2° |
| CAB | CAE | H16 | 119.8° | 119.9° |
| CAE | CAB | H17 | 119.8° | 119.9° |
| CAD | CAC | CAB | 119.6° | 120.1° |
| CAC | CAD | H13 | 120.2° | 120.0° |
| CAD | CAC | H14 | 120.2° | 119.9° |
| CAB | CAC | H14 | 120.2° | 120.0° |
| CAC | CAB | H17 | 119.8° | 119.9° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | NAY | H8 | 109.5° | 120.0° |
| H9 | NAW | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | CAV | NAW | CAQ | 179.6° | 179.9° |
| OAO | CAV | CAQ | CAR | 0.3° | 5.1° |
| OAO | CAV | CAQ | CAP | 177.6° | 174.9° |
| OAO | CAV | NAW | H9 | 0.0° | 180.0° |
| OAO | CAV | NAW | H10 | 180.0° | 0.1° |
| NAW | CAV | CAQ | CAR | 179.2° | 174.8° |
| NAW | CAV | CAQ | CAP | 2.8° | 5.2° |
| CAV | NAW | H9 | H10 | 180.0° | 179.9° |
| CAV | CAQ | CAR | NAY | 0.7° | 0.0° |
| CAV | CAQ | CAR | CAP | 177.9° | 180.0° |
| CAV | CAQ | CAR | CAJ | 179.0° | 179.7° |
| CAV | CAQ | CAP | CAH | 179.9° | 179.9° |
| CAQ | CAV | NAW | H9 | 179.6° | 0.1° |
| CAQ | CAV | NAW | H10 | 0.4° | 180.0° |
| CAV | CAQ | CAP | H11 | 0.1° | 0.0° |
| NAY | CAR | CAQ | CAJ | 178.3° | 179.7° |
| NAY | CAR | CAQ | CAP | 177.2° | 180.0° |
| NAY | CAR | CAJ | CAL | 6.1° | 0.0° |
| NAY | CAR | CAJ | CAI | 179.7° | 180.0° |
| CAR | NAY | H7 | H8 | 120.0° | 180.0° |
| CAR | CAQ | CAP | CAH | 2.1° | 0.1° |
| CAQ | CAR | CAJ | CAL | 175.6° | 179.7° |
| CAQ | CAR | CAJ | CAI | 1.3° | 0.3° |
| CAQ | CAR | NAY | H7 | 180.0° | 151.9° |
| CAQ | CAR | NAY | H8 | 60.0° | 28.1° |
| CAR | CAQ | CAP | H11 | 177.9° | 180.0° |
| CAP | CAQ | CAR | CAJ | 1.1° | 0.3° |
| CAQ | CAP | CAH | H11 | 180.0° | 179.9° |
| CAQ | CAP | CAH | CAI | 0.7° | 0.2° |
| CAQ | CAP | CAH | CAG | 179.9° | 180.0° |
| CAT | CAS | CAL | H6 | 180.0° | 180.0° |
| CAS | CAT | CAU | H5 | 180.0° | 180.0° |
| CAT | CAS | CAL | CAJ | 156.1° | 180.0° |
| CAT | CAS | CAL | CAM | 13.1° | 0.2° |
| CAS | CAT | CAU | S | 174.4° | 180.0° |
| CAS | CAT | CAU | CAN | 9.4° | 0.3° |
| CAS | CAL | CAJ | CAR | 2.4° | 130.0° |
| CAL | CAS | CAT | CAU | 14.9° | 0.0° |
| CAS | CAL | CAJ | CAM | 173.2° | 179.8° |
| CAS | CAL | CAJ | CAI | 171.2° | 50.0° |
| CAS | CAL | CAM | CAN | 0.3° | 0.2° |
| CAS | CAL | CAM | H4 | 179.6° | 179.8° |
| CAL | CAS | CAT | H5 | 165.1° | 180.0° |
| CAR | CAJ | CAL | CAI | 173.6° | 180.0° |
| CAR | CAJ | CAL | CAM | 175.6° | 50.2° |
| CAR | CAJ | CAI | CAH | 2.7° | 0.0° |
| CAJ | CAR | NAY | H7 | 1.5° | 28.4° |
| CAJ | CAR | NAY | H8 | 121.6° | 151.6° |
| CAR | CAJ | CAI | H12 | 177.2° | 180.0° |
| CAT | CAU | S | N1 | 37.4° | 90.3° |
| CAT | CAU | S | O2 | 80.0° | 23.2° |
| CAT | CAU | S | CAN | 176.9° | 179.7° |
| CAT | CAU | S | O4 | 163.6° | 156.2° |
| CAT | CAU | CAN | CAM | 4.3° | 0.3° |
| CAT | CAU | CAN | H3 | 175.7° | 179.7° |
| CAU | CAT | CAS | H6 | 165.1° | 180.0° |
| CAP | CAH | CAI | CAJ | 1.8° | 0.2° |
| CAP | CAH | CAI | CAG | 179.2° | 179.8° |
| CAP | CAH | CAG | CAF | 1.5° | 179.8° |
| CAP | CAH | CAG | CAD | 179.5° | 0.0° |
| CAP | CAH | CAI | H12 | 178.2° | 179.8° |
| N1 | S | O2 | CAU | 119.9° | 114.1° |
| N1 | S | O2 | O4 | 120.4° | 122.9° |
| N1 | S | CAU | O4 | 126.1° | 113.6° |
| N1 | S | CAU | CAN | 139.4° | 90.0° |
| S | N1 | H1 | H2 | 120.0° | 180.0° |
| O2 | S | CAU | O4 | 116.5° | 132.9° |
| O2 | S | CAU | CAN | 103.2° | 156.4° |
| O2 | S | N1 | H1 | 180.0° | 126.5° |
| O2 | S | N1 | H2 | 60.0° | 53.6° |
| CAL | CAJ | CAI | CAH | 176.4° | 180.0° |
| CAJ | CAL | CAM | CAN | 168.8° | 180.0° |
| CAJ | CAL | CAM | H4 | 11.2° | 0.0° |
| CAJ | CAL | CAS | H6 | 23.9° | 0.0° |
| CAL | CAJ | CAI | H12 | 3.6° | 0.0° |
| CAM | CAL | CAJ | CAI | 2.0° | 129.8° |
| CAL | CAM | CAN | CAU | 8.6° | 0.0° |
| CAL | CAM | CAN | H4 | 180.0° | 180.0° |
| CAL | CAM | CAN | H3 | 171.4° | 180.0° |
| CAM | CAL | CAS | H6 | 166.8° | 179.8° |
| CAJ | CAI | CAH | H12 | 180.0° | 180.0° |
| CAJ | CAI | CAH | CAG | 177.4° | 180.0° |
| S | CAU | CAN | CAM | 172.4° | 180.0° |
| CAU | S | N1 | H1 | 65.6° | 120.0° |
| CAU | S | N1 | H2 | 54.4° | 60.0° |
| S | CAU | CAN | H3 | 7.6° | 0.0° |
| S | CAU | CAT | H5 | 5.6° | 0.0° |
| CAN | CAU | S | O4 | 13.3° | 23.5° |
| CAU | CAN | CAM | H3 | 180.0° | 180.0° |
| CAU | CAN | CAM | H4 | 171.4° | 180.0° |
| CAN | CAU | CAT | H5 | 170.6° | 179.7° |
| O4 | S | N1 | H1 | 61.5° | 6.4° |
| O4 | S | N1 | H2 | 178.5° | 173.5° |
| CAI | CAH | CAG | CAF | 177.8° | 0.0° |
| CAI | CAH | CAG | CAD | 0.3° | 179.8° |
| CAI | CAH | CAP | H11 | 179.3° | 179.7° |
| CAH | CAG | CAF | CAD | 178.1° | 179.8° |
| CAH | CAG | CAF | CAE | 178.7° | 180.0° |
| CAH | CAG | CAD | CAC | 178.4° | 179.9° |
| CAG | CAH | CAP | H11 | 0.1° | 0.0° |
| CAG | CAH | CAI | H12 | 2.6° | 0.0° |
| CAH | CAG | CAD | H13 | 1.6° | 0.0° |
| CAH | CAG | CAF | H15 | 1.3° | 0.0° |
| CAG | CAF | CAE | H15 | 180.0° | 180.0° |
| CAG | CAF | CAE | CAB | 0.4° | 0.0° |
| CAF | CAG | CAD | CAC | 0.4° | 0.2° |
| CAF | CAG | CAD | H13 | 179.6° | 179.8° |
| CAG | CAF | CAE | H16 | 179.6° | 179.9° |
| CAE | CAF | CAG | CAD | 0.7° | 0.2° |
| CAF | CAE | CAB | H16 | 180.0° | 180.0° |
| CAF | CAE | CAB | CAC | 0.2° | 0.3° |
| CAF | CAE | CAB | H17 | 179.9° | 180.0° |
| CAG | CAD | CAC | H13 | 180.0° | 179.9° |
| CAG | CAD | CAC | CAB | 0.2° | 0.1° |
| CAG | CAD | CAC | H14 | 179.8° | 180.0° |
| CAD | CAG | CAF | H15 | 179.3° | 179.7° |
| CAE | CAB | CAC | CAD | 0.5° | 0.3° |
| CAE | CAB | CAC | H17 | 180.0° | 179.7° |
| CAE | CAB | CAC | H14 | 179.5° | 179.8° |
| CAB | CAE | CAF | H15 | 179.6° | 180.0° |
| CAD | CAC | CAB | H14 | 180.0° | 179.9° |
| CAD | CAC | CAB | H17 | 179.5° | 180.0° |
| CAB | CAC | CAD | H13 | 179.8° | 180.0° |
| CAC | CAB | CAE | H16 | 179.8° | 179.7° |
| H3 | CAN | CAM | H4 | 8.6° | 0.0° |
| H5 | CAT | CAS | H6 | 15.0° | 0.0° |
| H13 | CAD | CAC | H14 | 0.2° | 0.1° |
| H14 | CAC | CAB | H17 | 0.4° | 0.1° |
| H15 | CAF | CAE | H16 | 0.4° | 0.0° |
| H16 | CAE | CAB | H17 | 0.2° | 0.0° |
