TTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAV | CAH | sing | 1.51Å | 1.39Å | |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAU | sing | 1.51Å | 1.39Å | |
| CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.48Å | 1.33Å | |
| CAJ | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| NAL | CAK | doub | 1.32Å | 1.33Å | Aromatic |
| NAL | NAM | sing | 1.40Å | 1.34Å | Aromatic |
| CAK | CAO | sing | 1.41Å | 1.33Å | Aromatic |
| NAM | CAN | sing | 1.36Å | 1.33Å | Aromatic |
| CAO | CAN | doub | 1.36Å | 1.34Å | Aromatic |
| CAN | NAP | sing | 1.39Å | 1.34Å | |
| NAP | CAQ | sing | 1.35Å | 1.35Å | |
| CAQ | OAR | doub | 1.21Å | 1.23Å | |
| CAQ | CAS | sing | 1.51Å | 1.53Å | |
| CAS | CAD | sing | 1.53Å | 1.52Å | |
| CAS | OAA | sing | 1.43Å | 1.44Å | |
| CAD | OAC | sing | 1.43Å | 1.44Å | |
| OAA | CAB | sing | 1.43Å | 1.43Å | |
| OAC | CAT | sing | 1.43Å | 1.44Å | |
| CAB | CAT | sing | 1.53Å | 1.52Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAT | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| NAP | H8 | sing | 0.97Å | 1.00Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| NAM | H10 | sing | 0.97Å | 1.00Å | |
| CAE | H11 | sing | 1.08Å | 1.08Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAU | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.09Å | 1.10Å | |
| CAV | H17 | sing | 1.09Å | 1.10Å | |
| CAV | H18 | sing | 1.09Å | 1.10Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | CAH | CAG | 120.1° | 120.0° |
| CAV | CAH | CAI | 120.2° | 119.9° |
| CAH | CAV | H16 | 109.5° | 109.5° |
| CAH | CAV | H17 | 109.5° | 109.5° |
| CAH | CAV | H18 | 109.5° | 109.4° |
| CAG | CAH | CAI | 119.7° | 120.1° |
| CAH | CAG | CAF | 119.9° | 120.3° |
| CAH | CAG | H15 | 120.0° | 119.9° |
| CAH | CAI | CAJ | 120.5° | 119.9° |
| CAH | CAI | H19 | 119.8° | 120.0° |
| CAG | CAF | CAU | 119.5° | 119.9° |
| CAG | CAF | CAE | 120.5° | 120.1° |
| CAF | CAG | H15 | 120.1° | 119.9° |
| CAI | CAJ | CAK | 118.5° | 120.1° |
| CAI | CAJ | CAE | 120.0° | 119.7° |
| CAJ | CAI | H19 | 119.8° | 120.1° |
| CAU | CAF | CAE | 120.0° | 120.0° |
| CAF | CAU | H12 | 109.5° | 109.5° |
| CAF | CAU | H13 | 109.5° | 109.5° |
| CAF | CAU | H14 | 109.5° | 109.5° |
| CAF | CAE | CAJ | 119.5° | 119.9° |
| CAF | CAE | H11 | 120.2° | 120.0° |
| CAK | CAJ | CAE | 121.5° | 120.2° |
| CAJ | CAK | NAL | 122.5° | 125.9° |
| CAJ | CAK | CAO | 126.9° | 126.0° |
| CAJ | CAE | H11 | 120.3° | 120.0° |
| CAK | NAL | NAM | 106.7° | 108.3° |
| NAL | CAK | CAO | 110.6° | 108.2° |
| NAL | NAM | CAN | 107.7° | 108.0° |
| NAL | NAM | H10 | 126.1° | 125.9° |
| CAK | CAO | CAN | 105.3° | 107.8° |
| CAK | CAO | H9 | 127.4° | 126.1° |
| NAM | CAN | CAO | 109.7° | 107.7° |
| NAM | CAN | NAP | 121.2° | 126.2° |
| CAN | NAM | H10 | 126.1° | 126.0° |
| CAO | CAN | NAP | 129.1° | 126.1° |
| CAN | CAO | H9 | 127.3° | 126.1° |
| CAN | NAP | CAQ | 123.1° | 120.0° |
| CAN | NAP | H8 | 118.5° | 120.0° |
| NAP | CAQ | OAR | 126.1° | 120.0° |
| NAP | CAQ | CAS | 113.3° | 120.0° |
| CAQ | NAP | H8 | 118.4° | 119.9° |
| OAR | CAQ | CAS | 120.6° | 120.0° |
| CAQ | CAS | CAD | 110.6° | 109.5° |
| CAQ | CAS | OAA | 108.7° | 109.5° |
| CAQ | CAS | H7 | 109.0° | 109.6° |
| CAD | CAS | OAA | 109.2° | 109.2° |
| CAS | CAD | OAC | 109.2° | 109.1° |
| CAS | CAD | H1 | 109.5° | 109.5° |
| CAS | CAD | H2 | 109.5° | 109.6° |
| CAD | CAS | H7 | 109.2° | 109.5° |
| CAS | OAA | CAB | 110.9° | 113.6° |
| OAA | CAS | H7 | 110.2° | 109.6° |
| CAD | OAC | CAT | 110.2° | 113.6° |
| OAC | CAD | H1 | 109.5° | 109.6° |
| OAC | CAD | H2 | 109.5° | 109.5° |
| OAA | CAB | CAT | 109.3° | 109.1° |
| OAA | CAB | H5 | 109.5° | 109.5° |
| OAA | CAB | H6 | 109.5° | 109.6° |
| OAC | CAT | CAB | 109.1° | 109.2° |
| OAC | CAT | H3 | 109.6° | 109.5° |
| OAC | CAT | H4 | 109.6° | 109.6° |
| CAB | CAT | H3 | 109.6° | 109.5° |
| CAB | CAT | H4 | 109.6° | 109.5° |
| CAT | CAB | H5 | 109.5° | 109.5° |
| CAT | CAB | H6 | 109.5° | 109.6° |
| H1 | CAD | H2 | 109.5° | 109.5° |
| H3 | CAT | H4 | 109.4° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H12 | CAU | H13 | 109.5° | 109.5° |
| H12 | CAU | H14 | 109.5° | 109.4° |
| H13 | CAU | H14 | 109.4° | 109.4° |
| H16 | CAV | H17 | 109.5° | 109.5° |
| H16 | CAV | H18 | 109.4° | 109.4° |
| H17 | CAV | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | CAH | CAG | CAI | 179.8° | 179.7° |
| CAV | CAH | CAG | CAF | 179.9° | 180.0° |
| CAV | CAH | CAI | CAJ | 180.0° | 179.7° |
| CAV | CAH | CAG | H15 | 0.1° | 0.0° |
| CAH | CAV | H16 | H17 | 120.0° | 120.0° |
| CAH | CAV | H16 | H18 | 120.0° | 119.9° |
| CAH | CAV | H17 | H18 | 120.0° | 120.0° |
| CAV | CAH | CAI | H19 | 0.0° | 0.3° |
| CAH | CAG | CAF | H15 | 180.0° | 179.9° |
| CAG | CAH | CAI | CAJ | 0.2° | 0.6° |
| CAH | CAG | CAF | CAU | 180.0° | 180.0° |
| CAH | CAG | CAF | CAE | 0.1° | 0.0° |
| CAG | CAH | CAV | H16 | 90.1° | 90.0° |
| CAG | CAH | CAV | H17 | 149.9° | 150.0° |
| CAG | CAH | CAV | H18 | 29.9° | 30.0° |
| CAG | CAH | CAI | H19 | 179.8° | 180.0° |
| CAI | CAH | CAG | CAF | 0.1° | 0.4° |
| CAH | CAI | CAJ | H19 | 180.0° | 179.4° |
| CAH | CAI | CAJ | CAK | 179.8° | 179.7° |
| CAH | CAI | CAJ | CAE | 0.3° | 0.6° |
| CAI | CAH | CAG | H15 | 179.9° | 179.7° |
| CAI | CAH | CAV | H16 | 90.1° | 89.7° |
| CAI | CAH | CAV | H17 | 29.9° | 30.3° |
| CAI | CAH | CAV | H18 | 149.9° | 150.4° |
| CAG | CAF | CAU | CAE | 180.0° | 180.0° |
| CAG | CAF | CAE | CAJ | 0.1° | 0.0° |
| CAG | CAF | CAE | H11 | 179.9° | 180.0° |
| CAG | CAF | CAU | H12 | 90.0° | 90.0° |
| CAG | CAF | CAU | H13 | 150.0° | 30.0° |
| CAG | CAF | CAU | H14 | 30.0° | 150.0° |
| CAI | CAJ | CAE | CAF | 0.3° | 0.2° |
| CAI | CAJ | CAK | CAE | 179.5° | 179.8° |
| CAI | CAJ | CAK | NAL | 2.4° | 179.7° |
| CAI | CAJ | CAK | CAO | 178.2° | 0.3° |
| CAI | CAJ | CAE | H11 | 179.7° | 179.8° |
| CAU | CAF | CAE | CAJ | 179.9° | 180.0° |
| CAU | CAF | CAE | H11 | 0.1° | 0.0° |
| CAF | CAU | H12 | H13 | 120.0° | 120.1° |
| CAF | CAU | H12 | H14 | 120.0° | 120.0° |
| CAF | CAU | H13 | H14 | 120.0° | 120.1° |
| CAU | CAF | CAG | H15 | 0.0° | 0.0° |
| CAF | CAE | CAJ | CAK | 179.8° | 180.0° |
| CAF | CAE | CAJ | H11 | 180.0° | 180.0° |
| CAE | CAF | CAU | H12 | 90.0° | 90.0° |
| CAE | CAF | CAU | H13 | 30.1° | 150.0° |
| CAE | CAF | CAU | H14 | 150.0° | 30.0° |
| CAE | CAF | CAG | H15 | 180.0° | 180.0° |
| CAJ | CAK | NAL | CAO | 179.4° | 180.0° |
| CAJ | CAK | NAL | NAM | 179.6° | 180.0° |
| CAJ | CAK | CAO | CAN | 179.5° | 179.8° |
| CAJ | CAK | CAO | H9 | 0.5° | 0.1° |
| CAK | CAJ | CAE | H11 | 0.2° | 0.0° |
| CAK | CAJ | CAI | H19 | 0.2° | 0.3° |
| CAE | CAJ | CAK | NAL | 177.1° | 0.0° |
| CAE | CAJ | CAK | CAO | 2.3° | 180.0° |
| CAE | CAJ | CAI | H19 | 179.7° | 180.0° |
| CAK | NAL | NAM | CAN | 0.1° | 0.1° |
| NAL | CAK | CAO | CAN | 0.1° | 0.2° |
| NAL | CAK | CAO | H9 | 179.9° | 179.8° |
| CAK | NAL | NAM | H10 | 179.9° | 179.9° |
| NAM | NAL | CAK | CAO | 0.2° | 0.0° |
| NAL | NAM | CAN | H10 | 180.0° | 180.0° |
| NAL | NAM | CAN | CAO | 0.1° | 0.2° |
| NAL | NAM | CAN | NAP | 179.9° | 180.0° |
| CAK | CAO | CAN | NAM | 0.0° | 0.3° |
| CAK | CAO | CAN | H9 | 180.0° | 180.0° |
| CAK | CAO | CAN | NAP | 180.0° | 180.0° |
| NAM | CAN | CAO | NAP | 180.0° | 179.8° |
| NAM | CAN | NAP | CAQ | 160.0° | 179.7° |
| NAM | CAN | NAP | H8 | 20.0° | 0.3° |
| NAM | CAN | CAO | H9 | 180.0° | 179.8° |
| CAO | CAN | NAP | CAQ | 20.0° | 0.0° |
| CAO | CAN | NAP | H8 | 160.0° | 180.0° |
| CAO | CAN | NAM | H10 | 179.9° | 179.7° |
| CAN | NAP | CAQ | H8 | 180.0° | 180.0° |
| CAN | NAP | CAQ | OAR | 0.6° | 0.0° |
| CAN | NAP | CAQ | CAS | 178.2° | 180.0° |
| NAP | CAN | CAO | H9 | 0.0° | 0.0° |
| NAP | CAN | NAM | H10 | 0.1° | 0.0° |
| NAP | CAQ | OAR | CAS | 178.7° | 180.0° |
| NAP | CAQ | CAS | CAD | 152.1° | 65.0° |
| NAP | CAQ | CAS | OAA | 88.0° | 175.3° |
| NAP | CAQ | CAS | H7 | 32.1° | 55.1° |
| OAR | CAQ | CAS | CAD | 29.1° | 115.0° |
| OAR | CAQ | CAS | OAA | 90.8° | 4.6° |
| OAR | CAQ | CAS | H7 | 149.0° | 124.8° |
| OAR | CAQ | NAP | H8 | 179.4° | 180.0° |
| CAQ | CAS | CAD | OAA | 119.6° | 119.9° |
| CAQ | CAS | CAD | H7 | 119.9° | 120.2° |
| CAQ | CAS | OAA | H7 | 119.4° | 120.2° |
| CAQ | CAS | CAD | OAC | 178.1° | 175.2° |
| CAQ | CAS | OAA | CAB | 179.8° | 177.8° |
| CAQ | CAS | CAD | H1 | 62.0° | 55.3° |
| CAQ | CAS | CAD | H2 | 58.1° | 64.9° |
| CAS | CAQ | NAP | H8 | 1.8° | 0.0° |
| CAD | CAS | OAA | H7 | 119.9° | 119.9° |
| CAS | CAD | OAC | H1 | 120.0° | 119.9° |
| CAS | CAD | OAC | H2 | 120.0° | 120.0° |
| CAD | CAS | OAA | CAB | 59.0° | 58.0° |
| CAS | CAD | OAC | CAT | 60.1° | 58.0° |
| CAS | CAD | H1 | H2 | 120.1° | 120.2° |
| OAA | CAS | CAD | OAC | 58.5° | 55.4° |
| CAS | OAA | CAB | CAT | 59.5° | 58.0° |
| OAA | CAS | CAD | H1 | 178.4° | 64.5° |
| OAA | CAS | CAD | H2 | 61.5° | 175.3° |
| CAS | OAA | CAB | H5 | 179.5° | 61.9° |
| CAS | OAA | CAB | H6 | 60.5° | 177.9° |
| CAD | OAC | CAT | CAB | 60.4° | 58.0° |
| OAC | CAD | H1 | H2 | 120.1° | 120.2° |
| CAD | OAC | CAT | H3 | 179.6° | 177.9° |
| CAD | OAC | CAT | H4 | 59.5° | 61.9° |
| OAC | CAD | CAS | H7 | 62.1° | 64.6° |
| OAA | CAB | CAT | OAC | 59.4° | 55.3° |
| OAA | CAB | CAT | H5 | 120.0° | 119.8° |
| OAA | CAB | CAT | H6 | 120.0° | 120.0° |
| OAA | CAB | CAT | H3 | 179.4° | 175.2° |
| OAA | CAB | CAT | H4 | 60.5° | 64.7° |
| OAA | CAB | H5 | H6 | 120.0° | 120.2° |
| CAB | OAA | CAS | H7 | 60.9° | 61.9° |
| OAC | CAT | CAB | H3 | 120.0° | 119.9° |
| OAC | CAT | CAB | H4 | 119.9° | 120.0° |
| CAT | OAC | CAD | H1 | 179.9° | 61.9° |
| CAT | OAC | CAD | H2 | 59.8° | 178.0° |
| OAC | CAT | H3 | H4 | 120.2° | 120.2° |
| OAC | CAT | CAB | H5 | 179.4° | 64.5° |
| OAC | CAT | CAB | H6 | 60.5° | 175.3° |
| CAB | CAT | H3 | H4 | 120.2° | 120.1° |
| CAT | CAB | H5 | H6 | 120.1° | 120.2° |
| H1 | CAD | CAS | H7 | 57.9° | 175.5° |
| H2 | CAD | CAS | H7 | 178.0° | 55.3° |
| H3 | CAT | CAB | H5 | 60.6° | 55.4° |
| H3 | CAT | CAB | H6 | 59.4° | 64.8° |
| H4 | CAT | CAB | H5 | 59.5° | 175.5° |
| H4 | CAT | CAB | H6 | 179.5° | 55.3° |
| H12 | CAU | H13 | H14 | 120.0° | 119.9° |
| H16 | CAV | H17 | H18 | 119.9° | 120.0° |
