93T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAQ | sing | 1.38Å | 1.42Å | Aromatic |
| CAI | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| BR | CAQ | sing | 1.89Å | 1.92Å | |
| CAJ | CAV | doub | 1.39Å | 1.36Å | Aromatic |
| CAJ | CAT | sing | 1.40Å | 1.36Å | Aromatic |
| CAQ | CAF | doub | 1.38Å | 1.36Å | Aromatic |
| CAS | CAT | sing | 1.48Å | 1.42Å | |
| CAS | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| NAM | CAV | sing | 1.34Å | 1.35Å | Aromatic |
| NAM | CAP | doub | 1.31Å | 1.37Å | Aromatic |
| CAV | NAW | sing | 1.37Å | 1.44Å | Aromatic |
| CAT | NAN | doub | 1.32Å | 1.37Å | Aromatic |
| CAA | CAP | sing | 1.51Å | 1.54Å | |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAU | sing | 1.40Å | 1.41Å | Aromatic |
| NAN | NAW | sing | 1.40Å | 1.25Å | Aromatic |
| NAW | CAR | sing | 1.36Å | 1.44Å | Aromatic |
| CAU | CAR | doub | 1.36Å | 1.40Å | Aromatic |
| CAU | CAL | sing | 1.51Å | 1.57Å | |
| CAR | CAB | sing | 1.51Å | 1.55Å | |
| OAD | CAO | doub | 1.21Å | 1.26Å | |
| CAL | CAK | sing | 1.53Å | 1.56Å | |
| CAO | OAC | sing | 1.34Å | 1.27Å | |
| CAO | CAK | sing | 1.51Å | 1.56Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| OAC | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAG | CAQ | 121.6° | 120.1° |
| CAG | CAI | CAS | 119.4° | 119.9° |
| CAI | CAG | H3 | 119.2° | 120.0° |
| CAG | CAI | H4 | 120.3° | 120.0° |
| CAG | CAQ | BR | 121.6° | 119.9° |
| CAG | CAQ | CAF | 118.1° | 120.2° |
| CAQ | CAG | H3 | 119.2° | 119.9° |
| CAI | CAS | CAT | 122.7° | 120.2° |
| CAI | CAS | CAH | 118.7° | 119.7° |
| CAS | CAI | H4 | 120.3° | 120.0° |
| BR | CAQ | CAF | 120.2° | 119.9° |
| CAV | CAJ | CAT | 106.7° | 107.6° |
| CAJ | CAV | NAM | 135.7° | 132.4° |
| CAJ | CAV | NAW | 107.1° | 107.1° |
| CAV | CAJ | H5 | 126.6° | 126.2° |
| CAJ | CAT | CAS | 130.5° | 125.7° |
| CAJ | CAT | NAN | 107.0° | 108.7° |
| CAT | CAJ | H5 | 126.6° | 126.2° |
| CAQ | CAF | CAH | 120.5° | 120.1° |
| CAQ | CAF | H2 | 119.7° | 119.9° |
| CAT | CAS | CAH | 118.7° | 120.1° |
| CAS | CAT | NAN | 122.5° | 125.6° |
| CAS | CAH | CAF | 121.5° | 119.9° |
| CAS | CAH | H1 | 119.2° | 120.0° |
| CAV | NAM | CAP | 122.1° | 120.9° |
| NAM | CAV | NAW | 117.2° | 120.5° |
| NAM | CAP | CAA | 119.4° | 119.9° |
| NAM | CAP | CAU | 123.6° | 120.3° |
| CAV | NAW | NAN | 106.4° | 107.8° |
| CAV | NAW | CAR | 120.9° | 119.8° |
| CAT | NAN | NAW | 112.8° | 108.8° |
| CAA | CAP | CAU | 117.0° | 119.9° |
| CAP | CAA | H9 | 109.5° | 109.5° |
| CAP | CAA | H10 | 109.5° | 109.5° |
| CAP | CAA | H11 | 109.5° | 109.4° |
| CAF | CAH | H1 | 119.2° | 120.0° |
| CAH | CAF | H2 | 119.7° | 120.0° |
| CAP | CAU | CAR | 116.4° | 119.5° |
| CAP | CAU | CAL | 120.1° | 120.3° |
| NAN | NAW | CAR | 132.7° | 132.4° |
| NAW | CAR | CAU | 119.7° | 119.1° |
| NAW | CAR | CAB | 120.2° | 120.4° |
| CAR | CAU | CAL | 123.4° | 120.3° |
| CAU | CAR | CAB | 120.0° | 120.4° |
| CAU | CAL | CAK | 119.6° | 109.5° |
| CAU | CAL | H12 | 106.9° | 109.5° |
| CAU | CAL | H13 | 106.9° | 109.4° |
| CAR | CAB | H6 | 109.5° | 109.5° |
| CAR | CAB | H7 | 109.5° | 109.5° |
| CAR | CAB | H8 | 109.5° | 109.4° |
| OAD | CAO | OAC | 125.8° | 120.0° |
| OAD | CAO | CAK | 117.5° | 120.0° |
| CAL | CAK | CAO | 117.6° | 109.5° |
| CAK | CAL | H12 | 106.9° | 109.5° |
| CAK | CAL | H13 | 106.9° | 109.5° |
| CAL | CAK | H14 | 107.4° | 109.5° |
| CAL | CAK | H15 | 107.4° | 109.5° |
| OAC | CAO | CAK | 116.6° | 120.0° |
| CAO | OAC | H16 | 109.5° | 117.0° |
| CAO | CAK | H14 | 107.4° | 109.5° |
| CAO | CAK | H15 | 107.4° | 109.4° |
| H6 | CAB | H7 | 109.4° | 109.5° |
| H6 | CAB | H8 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.5° | 109.5° |
| H9 | CAA | H10 | 109.4° | 109.5° |
| H9 | CAA | H11 | 109.4° | 109.5° |
| H10 | CAA | H11 | 109.5° | 109.5° |
| H12 | CAL | H13 | 109.5° | 109.4° |
| H14 | CAK | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAG | CAQ | H3 | 180.0° | 179.6° |
| CAG | CAI | CAS | H4 | 180.0° | 179.6° |
| CAI | CAG | CAQ | BR | 177.4° | 179.9° |
| CAI | CAG | CAQ | CAF | 0.1° | 0.0° |
| CAG | CAI | CAS | CAT | 178.9° | 179.9° |
| CAG | CAI | CAS | CAH | 1.1° | 0.6° |
| CAQ | CAG | CAI | CAS | 2.1° | 0.4° |
| CAG | CAQ | BR | CAF | 177.4° | 180.0° |
| CAG | CAQ | CAF | CAH | 2.9° | 0.0° |
| CAG | CAQ | CAF | H2 | 177.1° | 180.0° |
| CAQ | CAG | CAI | H4 | 177.9° | 180.0° |
| CAI | CAS | CAT | CAJ | 1.5° | 179.7° |
| CAI | CAS | CAT | CAH | 180.0° | 179.4° |
| CAI | CAS | CAT | NAN | 179.3° | 0.0° |
| CAI | CAS | CAH | CAF | 1.9° | 0.6° |
| CAI | CAS | CAH | H1 | 178.1° | 179.7° |
| CAS | CAI | CAG | H3 | 177.9° | 179.9° |
| BR | CAQ | CAF | CAH | 179.6° | 180.0° |
| BR | CAQ | CAF | H2 | 0.5° | 0.1° |
| BR | CAQ | CAG | H3 | 2.6° | 0.4° |
| CAV | CAJ | CAT | H5 | 180.0° | 180.0° |
| CAV | CAJ | CAT | CAS | 179.8° | 180.0° |
| CAJ | CAV | NAM | NAW | 179.7° | 179.8° |
| CAJ | CAV | NAM | CAP | 179.5° | 180.0° |
| CAV | CAJ | CAT | NAN | 1.8° | 0.3° |
| CAJ | CAV | NAW | NAN | 0.1° | 0.0° |
| CAJ | CAV | NAW | CAR | 179.0° | 179.8° |
| CAJ | CAT | CAS | NAN | 177.7° | 179.7° |
| CAJ | CAT | CAS | CAH | 178.5° | 0.2° |
| CAT | CAJ | CAV | NAM | 179.1° | 180.0° |
| CAT | CAJ | CAV | NAW | 1.2° | 0.2° |
| CAJ | CAT | NAN | NAW | 1.8° | 0.3° |
| CAQ | CAF | CAH | CAS | 4.0° | 0.3° |
| CAQ | CAF | CAH | H2 | 180.0° | 180.0° |
| CAQ | CAF | CAH | H1 | 176.0° | 179.9° |
| CAF | CAQ | CAG | H3 | 179.9° | 179.6° |
| CAT | CAS | CAH | CAF | 178.1° | 180.0° |
| CAS | CAT | NAN | NAW | 180.0° | 180.0° |
| CAT | CAS | CAH | H1 | 1.9° | 0.3° |
| CAT | CAS | CAI | H4 | 1.1° | 0.3° |
| CAS | CAT | CAJ | H5 | 0.2° | 0.0° |
| CAH | CAS | CAT | NAN | 0.8° | 179.5° |
| CAS | CAH | CAF | H1 | 180.0° | 179.7° |
| CAS | CAH | CAF | H2 | 176.0° | 179.7° |
| CAH | CAS | CAI | H4 | 178.9° | 179.7° |
| CAV | NAM | CAP | CAA | 179.3° | 180.0° |
| CAV | NAM | CAP | CAU | 1.1° | 0.1° |
| NAM | CAV | NAW | NAN | 179.9° | 179.8° |
| NAM | CAV | NAW | CAR | 0.7° | 0.0° |
| NAM | CAV | CAJ | H5 | 0.9° | 0.1° |
| CAP | NAM | CAV | NAW | 0.2° | 0.2° |
| NAM | CAP | CAA | CAU | 179.6° | 179.9° |
| NAM | CAP | CAU | CAR | 1.8° | 0.1° |
| NAM | CAP | CAU | CAL | 179.1° | 179.9° |
| NAM | CAP | CAA | H9 | 0.0° | 0.1° |
| NAM | CAP | CAA | H10 | 120.0° | 120.0° |
| NAM | CAP | CAA | H11 | 120.0° | 120.1° |
| CAV | NAW | NAN | CAT | 1.1° | 0.2° |
| CAV | NAW | NAN | CAR | 179.0° | 179.8° |
| CAV | NAW | CAR | CAU | 0.0° | 0.2° |
| CAV | NAW | CAR | CAB | 179.8° | 179.8° |
| NAW | CAV | CAJ | H5 | 178.8° | 179.9° |
| CAT | NAN | NAW | CAR | 180.0° | 180.0° |
| NAN | CAT | CAJ | H5 | 178.2° | 179.7° |
| CAA | CAP | CAU | CAR | 178.6° | 179.7° |
| CAA | CAP | CAU | CAL | 1.3° | 0.1° |
| CAP | CAA | H9 | H10 | 120.0° | 120.1° |
| CAP | CAA | H9 | H11 | 120.0° | 120.0° |
| CAP | CAA | H10 | H11 | 120.0° | 119.9° |
| CAP | CAU | CAR | NAW | 1.1° | 0.3° |
| CAP | CAU | CAR | CAL | 177.3° | 179.8° |
| CAP | CAU | CAR | CAB | 179.0° | 179.8° |
| CAP | CAU | CAL | CAK | 117.6° | 85.0° |
| CAU | CAP | CAA | H9 | 179.7° | 180.0° |
| CAU | CAP | CAA | H10 | 59.7° | 59.9° |
| CAU | CAP | CAA | H11 | 60.4° | 60.1° |
| CAP | CAU | CAL | H12 | 121.0° | 35.0° |
| CAP | CAU | CAL | H13 | 3.8° | 155.0° |
| NAN | NAW | CAR | CAU | 178.9° | 180.0° |
| NAN | NAW | CAR | CAB | 1.0° | 0.0° |
| NAW | CAR | CAU | CAB | 179.9° | 179.9° |
| NAW | CAR | CAU | CAL | 178.4° | 179.9° |
| NAW | CAR | CAB | H6 | 90.1° | 0.1° |
| NAW | CAR | CAB | H7 | 149.9° | 120.0° |
| NAW | CAR | CAB | H8 | 29.9° | 120.0° |
| CAR | CAU | CAL | CAK | 65.3° | 95.2° |
| CAU | CAR | CAB | H6 | 90.0° | 180.0° |
| CAU | CAR | CAB | H7 | 29.9° | 59.9° |
| CAU | CAR | CAB | H8 | 150.0° | 60.0° |
| CAR | CAU | CAL | H12 | 56.2° | 144.8° |
| CAR | CAU | CAL | H13 | 173.3° | 24.8° |
| CAL | CAU | CAR | CAB | 1.7° | 0.1° |
| CAU | CAL | CAK | H12 | 121.4° | 120.0° |
| CAU | CAL | CAK | H13 | 121.4° | 120.0° |
| CAU | CAL | CAK | CAO | 37.6° | NaN° |
| CAU | CAL | H12 | H13 | 115.4° | 120.0° |
| CAU | CAL | CAK | H14 | 83.5° | 60.0° |
| CAU | CAL | CAK | H15 | 158.8° | 60.0° |
| CAR | CAB | H6 | H7 | 120.0° | 120.1° |
| CAR | CAB | H6 | H8 | 120.0° | 119.9° |
| CAR | CAB | H7 | H8 | 120.0° | 119.9° |
| OAD | CAO | CAK | CAL | 54.4° | 0.0° |
| OAD | CAO | OAC | CAK | 177.9° | 180.0° |
| OAD | CAO | CAK | H14 | 175.5° | 120.0° |
| OAD | CAO | CAK | H15 | 66.8° | 120.0° |
| OAD | CAO | OAC | H16 | 0.0° | 0.0° |
| CAL | CAK | CAO | OAC | 127.5° | 180.0° |
| CAL | CAK | CAO | H14 | 121.1° | 120.0° |
| CAL | CAK | CAO | H15 | 121.2° | 120.0° |
| CAK | CAL | H12 | H13 | 115.4° | 120.0° |
| CAL | CAK | H14 | H15 | 116.3° | 120.0° |
| OAC | CAO | CAK | H14 | 6.4° | 60.0° |
| OAC | CAO | CAK | H15 | 111.3° | 60.0° |
| CAO | CAK | CAL | H12 | 159.1° | 60.0° |
| CAO | CAK | CAL | H13 | 83.8° | 60.0° |
| CAO | CAK | H14 | H15 | 116.3° | 120.0° |
| CAK | CAO | OAC | H16 | 177.9° | 180.0° |
| H1 | CAH | CAF | H2 | 4.0° | 0.0° |
| H3 | CAG | CAI | H4 | 2.1° | 0.4° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H9 | CAA | H10 | H11 | 119.9° | 120.0° |
| H12 | CAL | CAK | H14 | 37.9° | 180.0° |
| H12 | CAL | CAK | H15 | 79.7° | 60.0° |
| H13 | CAL | CAK | H14 | 155.1° | 60.0° |
| H13 | CAL | CAK | H15 | 37.4° | 180.0° |
