1TJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAN | sing | 1.51Å | 1.40Å | |
| CAN | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAQ | doub | 1.37Å | 1.40Å | Aromatic |
| CAO | OAE | sing | 1.36Å | 1.36Å | |
| CAO | CAS | doub | 1.41Å | 1.41Å | Aromatic |
| OAD | CAV | doub | 1.21Å | 1.23Å | |
| CAQ | CAS | sing | 1.40Å | 1.41Å | Aromatic |
| CAQ | CAL | sing | 1.51Å | 1.40Å | |
| CAS | CAT | sing | 1.46Å | 1.42Å | |
| CAL | CAM | sing | 1.51Å | 1.40Å | |
| CAV | CAT | sing | 1.49Å | 1.41Å | |
| CAV | CAW | sing | 1.48Å | 1.40Å | |
| CAT | CAR | doub | 1.39Å | 1.40Å | |
| CAI | CAW | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.41Å | 1.41Å | Aromatic |
| CAM | CAR | sing | 1.47Å | 1.40Å | |
| CAM | OAB | doub | 1.21Å | 1.23Å | |
| CAR | CAU | sing | 1.47Å | 1.41Å | |
| CAG | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAU | sing | 1.48Å | 1.41Å | |
| CAX | CAP | doub | 1.40Å | 1.41Å | Aromatic |
| CAU | OAC | doub | 1.22Å | 1.24Å | |
| CAH | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | OAF | sing | 1.36Å | 1.35Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| OAF | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAN | CAJ | 119.1° | 119.8° |
| CAA | CAN | CAK | 121.0° | 119.8° |
| CAN | CAA | H3 | 109.5° | 109.5° |
| CAN | CAA | H4 | 109.4° | 109.5° |
| CAN | CAA | H5 | 109.5° | 109.5° |
| CAJ | CAN | CAK | 119.9° | 120.4° |
| CAN | CAJ | CAO | 120.0° | 120.0° |
| CAN | CAJ | H2 | 120.0° | 120.0° |
| CAN | CAK | CAQ | 119.7° | 120.7° |
| CAN | CAK | H6 | 120.1° | 119.7° |
| CAJ | CAO | OAE | 120.2° | 120.3° |
| CAJ | CAO | CAS | 121.5° | 119.6° |
| CAO | CAJ | H2 | 120.0° | 120.0° |
| CAK | CAQ | CAS | 121.0° | 119.8° |
| CAK | CAQ | CAL | 120.7° | 119.5° |
| CAQ | CAK | H6 | 120.1° | 119.7° |
| OAE | CAO | CAS | 118.3° | 120.2° |
| CAO | OAE | H1 | 109.5° | 114.0° |
| CAO | CAS | CAQ | 117.9° | 119.5° |
| CAO | CAS | CAT | 123.7° | 119.9° |
| OAD | CAV | CAT | 120.9° | 120.5° |
| OAD | CAV | CAW | 119.4° | 120.5° |
| CAS | CAQ | CAL | 118.3° | 120.8° |
| CAQ | CAS | CAT | 118.4° | 120.6° |
| CAQ | CAL | CAM | 103.7° | 109.4° |
| CAQ | CAL | H7 | 110.9° | 109.5° |
| CAQ | CAL | H8 | 110.9° | 109.5° |
| CAS | CAT | CAV | 125.0° | 120.9° |
| CAS | CAT | CAR | 115.8° | 119.5° |
| CAL | CAM | CAR | 114.9° | 118.2° |
| CAL | CAM | OAB | 121.4° | 121.0° |
| CAM | CAL | H7 | 110.9° | 109.5° |
| CAM | CAL | H8 | 110.9° | 109.4° |
| CAT | CAV | CAW | 119.7° | 119.1° |
| CAV | CAT | CAR | 119.2° | 119.6° |
| CAV | CAW | CAI | 119.3° | 120.7° |
| CAV | CAW | CAX | 120.9° | 119.4° |
| CAT | CAR | CAM | 114.0° | 118.6° |
| CAT | CAR | CAU | 121.7° | 120.2° |
| CAW | CAI | CAG | 121.1° | 119.9° |
| CAI | CAW | CAX | 119.8° | 119.9° |
| CAW | CAI | H9 | 119.4° | 120.1° |
| CAI | CAG | CAH | 119.7° | 120.6° |
| CAG | CAI | H9 | 119.4° | 120.0° |
| CAI | CAG | H10 | 120.1° | 119.8° |
| CAW | CAX | CAU | 119.7° | 119.6° |
| CAW | CAX | CAP | 118.1° | 119.6° |
| CAR | CAM | OAB | 123.1° | 120.9° |
| CAM | CAR | CAU | 124.3° | 121.2° |
| CAR | CAU | CAX | 118.8° | 119.2° |
| CAR | CAU | OAC | 120.6° | 120.4° |
| CAG | CAH | CAP | 119.6° | 120.4° |
| CAH | CAG | H10 | 120.2° | 119.6° |
| CAG | CAH | H11 | 120.2° | 119.8° |
| CAU | CAX | CAP | 122.2° | 120.7° |
| CAX | CAU | OAC | 120.6° | 120.4° |
| CAX | CAP | CAH | 121.6° | 119.5° |
| CAX | CAP | OAF | 118.1° | 120.2° |
| CAH | CAP | OAF | 120.3° | 120.2° |
| CAP | CAH | H11 | 120.2° | 119.8° |
| CAP | OAF | H12 | 109.5° | 114.0° |
| H3 | CAA | H4 | 109.5° | 109.4° |
| H3 | CAA | H5 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.5° | 109.5° |
| H7 | CAL | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAN | CAJ | CAK | 179.7° | 180.0° |
| CAA | CAN | CAJ | CAO | 179.8° | 179.3° |
| CAA | CAN | CAK | CAQ | 179.6° | 179.7° |
| CAA | CAN | CAJ | H2 | 0.2° | 0.8° |
| CAN | CAA | H3 | H4 | 120.0° | 120.0° |
| CAN | CAA | H3 | H5 | 120.0° | 120.1° |
| CAN | CAA | H4 | H5 | 120.0° | 120.0° |
| CAA | CAN | CAK | H6 | 0.4° | 0.4° |
| CAN | CAJ | CAO | H2 | 180.0° | 180.0° |
| CAJ | CAN | CAK | CAQ | 0.7° | 0.3° |
| CAN | CAJ | CAO | OAE | 179.9° | 179.3° |
| CAN | CAJ | CAO | CAS | 1.5° | 0.7° |
| CAJ | CAN | CAA | H3 | 90.2° | 90.0° |
| CAJ | CAN | CAA | H4 | 149.8° | 150.0° |
| CAJ | CAN | CAA | H5 | 29.9° | 30.0° |
| CAJ | CAN | CAK | H6 | 179.3° | 179.6° |
| CAK | CAN | CAJ | CAO | 0.1° | 0.7° |
| CAN | CAK | CAQ | H6 | 180.0° | 180.0° |
| CAN | CAK | CAQ | CAS | 0.3° | 1.6° |
| CAN | CAK | CAQ | CAL | 178.7° | 177.0° |
| CAK | CAN | CAJ | H2 | 179.9° | 179.2° |
| CAK | CAN | CAA | H3 | 90.2° | 89.9° |
| CAK | CAN | CAA | H4 | 29.8° | 30.0° |
| CAK | CAN | CAA | H5 | 149.8° | 150.0° |
| CAJ | CAO | OAE | CAS | 178.6° | 180.0° |
| CAJ | CAO | CAS | CAQ | 2.4° | 2.6° |
| CAJ | CAO | CAS | CAT | 178.9° | 178.6° |
| CAJ | CAO | OAE | H1 | 151.6° | 90.0° |
| CAK | CAQ | CAS | CAO | 1.8° | 3.0° |
| CAK | CAQ | CAS | CAL | 179.0° | 178.5° |
| CAK | CAQ | CAS | CAT | 178.5° | 178.1° |
| CAK | CAQ | CAL | CAM | 136.2° | 152.3° |
| CAK | CAQ | CAL | H7 | 17.1° | 87.7° |
| CAK | CAQ | CAL | H8 | 104.8° | 32.4° |
| OAE | CAO | CAS | CAQ | 178.9° | 177.4° |
| OAE | CAO | CAS | CAT | 2.5° | 1.4° |
| OAE | CAO | CAJ | H2 | 0.1° | 0.7° |
| CAO | CAS | CAQ | CAT | 176.7° | 178.9° |
| CAO | CAS | CAQ | CAL | 177.2° | 175.5° |
| CAO | CAS | CAT | CAV | 27.1° | 11.0° |
| CAO | CAS | CAT | CAR | 152.4° | 168.2° |
| CAS | CAO | OAE | H1 | 27.1° | 90.0° |
| CAS | CAO | CAJ | H2 | 178.5° | 179.3° |
| OAD | CAV | CAT | CAS | 0.5° | 13.5° |
| OAD | CAV | CAT | CAW | 179.8° | 179.7° |
| OAD | CAV | CAT | CAR | 180.0° | 167.3° |
| OAD | CAV | CAW | CAI | 0.1° | 13.0° |
| OAD | CAV | CAW | CAX | 180.0° | 166.6° |
| CAS | CAQ | CAL | CAM | 42.9° | 29.1° |
| CAQ | CAS | CAT | CAV | 156.4° | 167.9° |
| CAQ | CAS | CAT | CAR | 24.1° | 12.9° |
| CAS | CAQ | CAK | H6 | 179.7° | 178.5° |
| CAS | CAQ | CAL | H7 | 162.0° | 90.8° |
| CAS | CAQ | CAL | H8 | 76.2° | 149.1° |
| CAL | CAQ | CAS | CAT | 0.6° | 3.3° |
| CAQ | CAL | CAM | H7 | 119.1° | 120.0° |
| CAQ | CAL | CAM | H8 | 119.1° | 120.0° |
| CAQ | CAL | CAM | CAR | 67.5° | 41.9° |
| CAQ | CAL | CAM | OAB | 104.5° | 138.1° |
| CAL | CAQ | CAK | H6 | 1.3° | 3.0° |
| CAQ | CAL | H7 | H8 | 122.7° | 120.1° |
| CAS | CAT | CAV | CAR | 179.5° | 179.2° |
| CAS | CAT | CAV | CAW | 179.3° | 166.2° |
| CAS | CAT | CAR | CAM | 2.1° | 0.2° |
| CAS | CAT | CAR | CAU | 179.7° | 179.9° |
| CAL | CAM | CAR | CAT | 46.1° | 29.2° |
| CAL | CAM | CAR | OAB | 171.9° | 180.0° |
| CAL | CAM | CAR | CAU | 132.1° | 151.0° |
| CAM | CAL | H7 | H8 | 122.6° | 120.0° |
| CAT | CAV | CAW | CAI | 179.9° | 166.6° |
| CAT | CAV | CAW | CAX | 0.2° | 13.7° |
| CAV | CAT | CAR | CAM | 178.4° | 179.0° |
| CAV | CAT | CAR | CAU | 0.2° | 0.8° |
| CAW | CAV | CAT | CAR | 0.1° | 13.0° |
| CAV | CAW | CAI | CAX | 179.9° | 179.7° |
| CAV | CAW | CAI | CAG | 179.9° | 179.9° |
| CAV | CAW | CAX | CAU | 0.1° | 0.6° |
| CAV | CAW | CAX | CAP | 179.9° | 179.7° |
| CAV | CAW | CAI | H9 | 0.1° | 0.0° |
| CAT | CAR | CAM | CAU | 178.2° | 179.8° |
| CAT | CAR | CAM | OAB | 125.8° | 150.8° |
| CAT | CAR | CAU | CAX | 0.4° | 14.1° |
| CAT | CAR | CAU | OAC | 179.9° | 165.9° |
| CAW | CAI | CAG | H9 | 180.0° | 180.0° |
| CAW | CAI | CAG | CAH | 0.0° | 0.0° |
| CAI | CAW | CAX | CAU | 179.8° | 179.8° |
| CAI | CAW | CAX | CAP | 0.2° | 0.0° |
| CAW | CAI | CAG | H10 | 180.0° | 179.9° |
| CAG | CAI | CAW | CAX | 0.2° | 0.3° |
| CAI | CAG | CAH | H10 | 180.0° | 179.9° |
| CAI | CAG | CAH | CAP | 0.2° | 0.5° |
| CAI | CAG | CAH | H11 | 179.8° | 180.0° |
| CAW | CAX | CAU | CAR | 0.4° | 13.3° |
| CAW | CAX | CAU | CAP | 179.9° | 179.7° |
| CAW | CAX | CAU | OAC | 179.9° | 166.7° |
| CAW | CAX | CAP | CAH | 0.1° | 0.5° |
| CAW | CAX | CAP | OAF | 179.5° | 179.7° |
| CAX | CAW | CAI | H9 | 179.8° | 179.7° |
| CAM | CAR | CAU | CAX | 178.5° | 165.8° |
| CAM | CAR | CAU | OAC | 2.0° | 14.3° |
| CAR | CAM | CAL | H7 | 173.4° | 78.1° |
| CAR | CAM | CAL | H8 | 51.6° | 161.9° |
| OAB | CAM | CAR | CAU | 56.0° | 29.0° |
| OAB | CAM | CAL | H7 | 14.6° | 101.9° |
| OAB | CAM | CAL | H8 | 136.4° | 18.1° |
| CAR | CAU | CAX | OAC | 179.5° | 180.0° |
| CAR | CAU | CAX | CAP | 179.6° | 166.4° |
| CAG | CAH | CAP | CAX | 0.2° | 0.7° |
| CAG | CAH | CAP | H11 | 180.0° | 179.5° |
| CAG | CAH | CAP | OAF | 179.7° | 180.0° |
| CAH | CAG | CAI | H9 | 180.0° | 180.0° |
| CAU | CAX | CAP | CAH | 180.0° | 179.3° |
| CAU | CAX | CAP | OAF | 0.5° | 0.0° |
| CAP | CAX | CAU | OAC | 0.0° | 13.6° |
| CAX | CAP | CAH | OAF | 179.5° | 179.3° |
| CAX | CAP | CAH | H11 | 179.8° | 179.7° |
| CAX | CAP | OAF | H12 | 0.4° | 90.0° |
| CAP | CAH | CAG | H10 | 179.8° | 179.6° |
| CAH | CAP | OAF | H12 | 179.9° | 89.3° |
| OAF | CAP | CAH | H11 | 0.3° | 0.4° |
| H3 | CAA | H4 | H5 | 120.0° | 120.0° |
| H9 | CAI | CAG | H10 | 0.0° | 0.1° |
| H10 | CAG | CAH | H11 | 0.2° | 0.0° |
