0OT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CBB | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CBB | CBA | sing | 1.40Å | 1.39Å | Aromatic |
| CBB | CAZ | sing | 1.48Å | 1.41Å | |
| OAB | CAZ | doub | 1.22Å | 1.24Å | |
| CBA | NAS | sing | 1.38Å | 1.39Å | |
| CAZ | CAK | sing | 1.40Å | 1.40Å | |
| NAS | CAW | sing | 1.36Å | 1.39Å | |
| CAK | CAW | doub | 1.38Å | 1.40Å | |
| CAW | NAR | sing | 1.37Å | 1.33Å | |
| NAR | CAO | sing | 1.47Å | 1.47Å | |
| CAO | CAM | sing | 1.53Å | 1.55Å | |
| CAM | CAN | sing | 1.53Å | 1.55Å | |
| CAN | NAQ | sing | 1.47Å | 1.49Å | |
| NAQ | CAP | sing | 1.47Å | 1.47Å | |
| CAL | CAA | sing | 1.53Å | 1.53Å | |
| CAL | OAT | sing | 1.43Å | 1.45Å | |
| BR2 | CAV | sing | 1.89Å | 1.92Å | |
| OAT | CAY | sing | 1.36Å | 1.37Å | |
| CAV | CAY | doub | 1.39Å | 1.42Å | Aromatic |
| CAV | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAY | CAX | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAU | doub | 1.38Å | 1.37Å | Aromatic |
| CAX | CAP | sing | 1.51Å | 1.54Å | |
| CAX | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAU | BR1 | sing | 1.89Å | 1.89Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| NAQ | H10 | sing | 1.01Å | 1.00Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| NAR | H18 | sing | 0.97Å | 1.00Å | |
| CAK | H19 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAF | H22 | sing | 1.08Å | 1.08Å | |
| CAE | H23 | sing | 1.08Å | 1.08Å | |
| CAG | H24 | sing | 1.08Å | 1.08Å | |
| NAS | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAF | CAH | 120.8° | 120.4° |
| CAF | CAE | CAG | 119.3° | 120.7° |
| CAE | CAF | H22 | 119.6° | 119.8° |
| CAF | CAE | H23 | 120.3° | 119.6° |
| CAF | CAH | CBB | 120.2° | 119.6° |
| CAF | CAH | H21 | 119.9° | 120.1° |
| CAH | CAF | H22 | 119.6° | 119.8° |
| CAE | CAG | CBA | 120.1° | 119.9° |
| CAG | CAE | H23 | 120.4° | 119.7° |
| CAE | CAG | H24 | 120.0° | 120.1° |
| CAH | CBB | CBA | 118.5° | 120.0° |
| CAH | CBB | CAZ | 121.3° | 121.2° |
| CBB | CAH | H21 | 119.9° | 120.3° |
| CAG | CBA | CBB | 121.0° | 119.5° |
| CAG | CBA | NAS | 119.1° | 120.9° |
| CBA | CAG | H24 | 119.9° | 120.1° |
| CBA | CBB | CAZ | 120.1° | 118.8° |
| CBB | CBA | NAS | 119.9° | 119.7° |
| CBB | CAZ | OAB | 120.8° | 120.9° |
| CBB | CAZ | CAK | 119.2° | 118.1° |
| OAB | CAZ | CAK | 120.1° | 121.0° |
| CBA | NAS | CAW | 120.9° | 121.5° |
| CBA | NAS | H11 | 119.5° | 119.2° |
| CAZ | CAK | CAW | 120.6° | 120.0° |
| CAZ | CAK | H19 | 119.7° | 120.0° |
| NAS | CAW | CAK | 119.4° | 122.1° |
| NAS | CAW | NAR | 117.2° | 119.0° |
| CAW | NAS | H11 | 119.6° | 119.3° |
| CAK | CAW | NAR | 123.4° | 118.9° |
| CAW | CAK | H19 | 119.7° | 120.0° |
| CAW | NAR | CAO | 124.4° | 120.0° |
| CAW | NAR | H18 | 105.6° | 120.1° |
| NAR | CAO | CAM | 108.8° | 109.4° |
| NAR | CAO | H16 | 109.6° | 109.5° |
| NAR | CAO | H17 | 109.7° | 109.4° |
| CAO | NAR | H18 | 105.6° | 120.0° |
| CAO | CAM | CAN | 115.3° | 109.4° |
| CAO | CAM | H14 | 108.0° | 109.5° |
| CAO | CAM | H15 | 108.0° | 109.5° |
| CAM | CAO | H16 | 109.7° | 109.5° |
| CAM | CAO | H17 | 109.6° | 109.5° |
| CAM | CAN | NAQ | 107.8° | 109.4° |
| CAM | CAN | H12 | 109.9° | 109.5° |
| CAM | CAN | H13 | 109.9° | 109.4° |
| CAN | CAM | H14 | 108.0° | 109.5° |
| CAN | CAM | H15 | 108.0° | 109.5° |
| CAN | NAQ | CAP | 113.3° | 111.0° |
| CAN | NAQ | H10 | 108.5° | 111.0° |
| NAQ | CAN | H12 | 109.9° | 109.5° |
| NAQ | CAN | H13 | 109.9° | 109.5° |
| NAQ | CAP | CAX | 119.0° | 109.4° |
| NAQ | CAP | H8 | 107.0° | 109.5° |
| NAQ | CAP | H9 | 107.0° | 109.4° |
| CAP | NAQ | H10 | 108.5° | 111.0° |
| CAA | CAL | OAT | 110.2° | 109.5° |
| CAL | CAA | H1 | 109.5° | 109.5° |
| CAL | CAA | H2 | 109.5° | 109.5° |
| CAL | CAA | H3 | 109.5° | 109.4° |
| CAA | CAL | H4 | 109.3° | 109.5° |
| CAA | CAL | H5 | 109.3° | 109.5° |
| CAL | OAT | CAY | 122.0° | 117.0° |
| OAT | CAL | H4 | 109.3° | 109.5° |
| OAT | CAL | H5 | 109.3° | 109.5° |
| BR2 | CAV | CAY | 127.9° | 120.0° |
| BR2 | CAV | CAI | 113.0° | 120.0° |
| OAT | CAY | CAV | 126.4° | 120.1° |
| OAT | CAY | CAX | 114.2° | 120.0° |
| CAY | CAV | CAI | 119.2° | 119.9° |
| CAV | CAY | CAX | 119.4° | 119.9° |
| CAV | CAI | CAU | 121.4° | 120.0° |
| CAV | CAI | H6 | 119.3° | 120.0° |
| CAY | CAX | CAP | 126.0° | 120.1° |
| CAY | CAX | CAJ | 119.6° | 119.9° |
| CAI | CAU | CAJ | 119.4° | 120.1° |
| CAI | CAU | BR1 | 118.3° | 119.9° |
| CAU | CAI | H6 | 119.3° | 120.0° |
| CAP | CAX | CAJ | 114.4° | 120.0° |
| CAX | CAP | H8 | 107.1° | 109.5° |
| CAX | CAP | H9 | 107.0° | 109.4° |
| CAX | CAJ | CAU | 121.1° | 120.1° |
| CAX | CAJ | H7 | 119.5° | 120.0° |
| CAJ | CAU | BR1 | 122.3° | 120.0° |
| CAU | CAJ | H7 | 119.5° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAL | H5 | 109.5° | 109.4° |
| H8 | CAP | H9 | 109.5° | 109.5° |
| H12 | CAN | H13 | 109.5° | 109.5° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H16 | CAO | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAF | CAH | H22 | 180.0° | 179.9° |
| CAF | CAE | CAG | H23 | 180.0° | 180.0° |
| CAE | CAF | CAH | CBB | 0.1° | 0.0° |
| CAF | CAE | CAG | CBA | 0.5° | 0.1° |
| CAE | CAF | CAH | H21 | 179.9° | 180.0° |
| CAF | CAE | CAG | H24 | 179.5° | 180.0° |
| CAH | CAF | CAE | CAG | 0.0° | 0.0° |
| CAF | CAH | CBB | H21 | 180.0° | 180.0° |
| CAF | CAH | CBB | CBA | 0.2° | 0.1° |
| CAF | CAH | CBB | CAZ | 179.8° | 179.8° |
| CAH | CAF | CAE | H23 | 180.0° | 180.0° |
| CAE | CAG | CBA | H24 | 180.0° | 179.9° |
| CAE | CAG | CBA | CBB | 0.8° | 0.0° |
| CAE | CAG | CBA | NAS | 179.3° | 179.9° |
| CAG | CAE | CAF | H22 | 180.0° | 179.9° |
| CAH | CBB | CBA | CAG | 0.7° | 0.0° |
| CAH | CBB | CBA | CAZ | 179.6° | 179.7° |
| CAH | CBB | CAZ | OAB | 0.1° | 0.3° |
| CAH | CBB | CBA | NAS | 179.4° | 180.0° |
| CAH | CBB | CAZ | CAK | 179.7° | 179.7° |
| CBB | CAH | CAF | H22 | 179.9° | 180.0° |
| CAG | CBA | CBB | NAS | 179.9° | 179.9° |
| CAG | CBA | CBB | CAZ | 179.7° | 179.7° |
| CAG | CBA | NAS | CAW | 179.7° | 179.5° |
| CBA | CAG | CAE | H23 | 179.5° | 179.9° |
| CAG | CBA | NAS | H11 | 0.3° | 0.0° |
| CBA | CBB | CAZ | OAB | 179.6° | 180.0° |
| CBA | CBB | CAZ | CAK | 0.1° | 0.0° |
| CBB | CBA | NAS | CAW | 0.2° | 0.6° |
| CBA | CBB | CAH | H21 | 179.8° | 179.9° |
| CBB | CBA | CAG | H24 | 179.2° | 179.9° |
| CBB | CBA | NAS | H11 | 179.8° | 180.0° |
| CBB | CAZ | OAB | CAK | 179.6° | 180.0° |
| CAZ | CBB | CBA | NAS | 0.2° | 0.3° |
| CBB | CAZ | CAK | CAW | 0.3° | 0.0° |
| CBB | CAZ | CAK | H19 | 179.7° | 180.0° |
| CAZ | CBB | CAH | H21 | 0.1° | 0.2° |
| OAB | CAZ | CAK | CAW | 179.3° | 180.0° |
| OAB | CAZ | CAK | H19 | 0.7° | 0.0° |
| CBA | NAS | CAW | H11 | 180.0° | 179.5° |
| CBA | NAS | CAW | CAK | 0.0° | 0.5° |
| CBA | NAS | CAW | NAR | 179.4° | 179.7° |
| NAS | CBA | CAG | H24 | 0.7° | 0.0° |
| CAZ | CAK | CAW | NAS | 0.3° | 0.2° |
| CAZ | CAK | CAW | H19 | 180.0° | 180.0° |
| CAZ | CAK | CAW | NAR | 179.6° | 180.0° |
| NAS | CAW | CAK | NAR | 179.4° | 179.8° |
| NAS | CAW | NAR | CAO | 153.2° | 0.2° |
| NAS | CAW | NAR | H18 | 31.2° | 179.7° |
| NAS | CAW | CAK | H19 | 179.7° | 179.8° |
| CAK | CAW | NAR | CAO | 27.4° | 180.0° |
| CAK | CAW | NAR | H18 | 149.4° | 0.1° |
| CAK | CAW | NAS | H11 | 180.0° | 180.0° |
| CAW | NAR | CAO | H18 | 122.0° | 179.9° |
| CAW | NAR | CAO | CAM | 175.8° | 180.0° |
| CAW | NAR | CAO | H16 | 64.2° | 59.9° |
| CAW | NAR | CAO | H17 | 56.0° | 60.1° |
| NAR | CAW | CAK | H19 | 0.4° | 0.0° |
| NAR | CAW | NAS | H11 | 0.6° | 0.2° |
| NAR | CAO | CAM | H16 | 119.9° | 120.0° |
| NAR | CAO | CAM | H17 | 119.9° | 119.9° |
| NAR | CAO | CAM | CAN | 77.4° | 180.0° |
| NAR | CAO | CAM | H14 | 43.5° | 60.0° |
| NAR | CAO | CAM | H15 | 161.8° | 60.0° |
| NAR | CAO | H16 | H17 | 120.3° | 119.9° |
| CAO | CAM | CAN | H14 | 120.9° | 120.0° |
| CAO | CAM | CAN | H15 | 120.9° | 120.0° |
| CAO | CAM | CAN | NAQ | 125.8° | 180.0° |
| CAO | CAM | CAN | H12 | 6.1° | 60.0° |
| CAO | CAM | CAN | H13 | 114.4° | 60.0° |
| CAO | CAM | H14 | H15 | 117.4° | 120.0° |
| CAM | CAO | H16 | H17 | 120.3° | 120.1° |
| CAM | CAO | NAR | H18 | 53.8° | 0.0° |
| CAM | CAN | NAQ | H12 | 119.8° | 120.0° |
| CAM | CAN | NAQ | H13 | 119.7° | 119.9° |
| CAM | CAN | NAQ | CAP | 169.2° | 180.0° |
| CAM | CAN | NAQ | H10 | 48.7° | 56.1° |
| CAM | CAN | H12 | H13 | 120.8° | 119.9° |
| CAN | CAM | H14 | H15 | 117.3° | 120.0° |
| CAN | CAM | CAO | H16 | 162.7° | 60.0° |
| CAN | CAM | CAO | H17 | 42.5° | 60.1° |
| CAN | NAQ | CAP | H10 | 120.6° | 123.8° |
| CAN | NAQ | CAP | CAX | 33.5° | 180.0° |
| CAN | NAQ | CAP | H8 | 87.9° | 59.9° |
| CAN | NAQ | CAP | H9 | 154.8° | 60.1° |
| NAQ | CAN | H12 | H13 | 120.8° | 120.0° |
| NAQ | CAN | CAM | H14 | 113.3° | 60.0° |
| NAQ | CAN | CAM | H15 | 5.0° | 60.0° |
| NAQ | CAP | CAX | CAY | 50.2° | 80.0° |
| NAQ | CAP | CAX | H8 | 121.3° | 120.1° |
| NAQ | CAP | CAX | H9 | 121.4° | 119.9° |
| NAQ | CAP | CAX | CAJ | 131.7° | 99.8° |
| NAQ | CAP | H8 | H9 | 115.7° | 120.0° |
| CAP | NAQ | CAN | H12 | 71.0° | 59.9° |
| CAP | NAQ | CAN | H13 | 49.5° | 60.1° |
| CAA | CAL | OAT | H4 | 120.1° | 120.0° |
| CAA | CAL | OAT | H5 | 120.1° | 120.0° |
| CAA | CAL | OAT | CAY | 176.6° | 180.0° |
| CAL | CAA | H1 | H2 | 120.0° | 120.1° |
| CAL | CAA | H1 | H3 | 120.0° | 119.9° |
| CAL | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAL | H4 | H5 | 119.7° | 120.0° |
| CAL | OAT | CAY | CAV | 3.2° | 89.7° |
| CAL | OAT | CAY | CAX | 176.3° | 90.0° |
| OAT | CAL | CAA | H1 | 180.0° | 60.0° |
| OAT | CAL | CAA | H2 | 60.0° | 180.0° |
| OAT | CAL | CAA | H3 | 60.0° | 60.0° |
| OAT | CAL | H4 | H5 | 119.7° | 120.0° |
| BR2 | CAV | CAY | OAT | 0.0° | 0.0° |
| BR2 | CAV | CAY | CAI | 179.8° | 180.0° |
| BR2 | CAV | CAY | CAX | 179.4° | 179.7° |
| BR2 | CAV | CAI | CAU | 179.9° | 180.0° |
| BR2 | CAV | CAI | H6 | 0.1° | 0.0° |
| OAT | CAY | CAV | CAX | 179.5° | 179.7° |
| OAT | CAY | CAV | CAI | 179.9° | 180.0° |
| OAT | CAY | CAX | CAP | 1.5° | 0.0° |
| OAT | CAY | CAX | CAJ | 179.5° | 179.8° |
| CAY | OAT | CAL | H4 | 56.5° | 60.0° |
| CAY | OAT | CAL | H5 | 63.3° | 60.0° |
| CAY | CAV | CAI | CAU | 0.2° | 0.0° |
| CAV | CAY | CAX | CAP | 178.9° | 179.7° |
| CAV | CAY | CAX | CAJ | 1.0° | 0.5° |
| CAY | CAV | CAI | H6 | 179.8° | 180.0° |
| CAI | CAV | CAY | CAX | 0.4° | 0.2° |
| CAV | CAI | CAU | H6 | 180.0° | 180.0° |
| CAV | CAI | CAU | CAJ | 0.2° | 0.0° |
| CAV | CAI | CAU | BR1 | 179.4° | 180.0° |
| CAY | CAX | CAP | CAJ | 178.1° | 179.8° |
| CAY | CAX | CAJ | CAU | 1.0° | 0.5° |
| CAY | CAX | CAJ | H7 | 179.1° | 179.7° |
| CAY | CAX | CAP | H8 | 171.5° | 160.0° |
| CAY | CAX | CAP | H9 | 71.2° | 40.0° |
| CAI | CAU | CAJ | CAX | 0.4° | 0.3° |
| CAI | CAU | CAJ | BR1 | 179.6° | 180.0° |
| CAI | CAU | CAJ | H7 | 179.6° | 179.9° |
| CAP | CAX | CAJ | CAU | 179.2° | 179.7° |
| CAP | CAX | CAJ | H7 | 0.8° | 0.1° |
| CAX | CAP | H8 | H9 | 115.7° | 120.0° |
| CAX | CAP | NAQ | H10 | 154.1° | 56.2° |
| CAX | CAJ | CAU | H7 | 180.0° | 179.8° |
| CAX | CAJ | CAU | BR1 | 180.0° | 179.7° |
| CAJ | CAX | CAP | H8 | 10.4° | 20.3° |
| CAJ | CAX | CAP | H9 | 106.9° | 140.3° |
| CAJ | CAU | CAI | H6 | 179.8° | 180.0° |
| BR1 | CAU | CAI | H6 | 0.6° | 0.0° |
| BR1 | CAU | CAJ | H7 | 0.1° | 0.1° |
| H1 | CAA | H2 | H3 | 119.9° | 120.0° |
| H1 | CAA | CAL | H4 | 59.9° | 180.0° |
| H1 | CAA | CAL | H5 | 59.9° | 60.1° |
| H2 | CAA | CAL | H4 | 60.1° | 60.0° |
| H2 | CAA | CAL | H5 | 179.9° | 60.0° |
| H3 | CAA | CAL | H4 | 179.9° | 60.0° |
| H3 | CAA | CAL | H5 | 60.1° | 180.0° |
| H8 | CAP | NAQ | H10 | 32.7° | 63.9° |
| H9 | CAP | NAQ | H10 | 84.6° | 176.1° |
| H10 | NAQ | CAN | H12 | 168.4° | 63.9° |
| H10 | NAQ | CAN | H13 | 71.0° | 176.1° |
| H12 | CAN | CAM | H14 | 127.0° | 179.9° |
| H12 | CAN | CAM | H15 | 114.8° | 60.0° |
| H13 | CAN | CAM | H14 | 6.4° | 60.0° |
| H13 | CAN | CAM | H15 | 124.7° | 180.0° |
| H14 | CAM | CAO | H16 | 76.4° | 180.0° |
| H14 | CAM | CAO | H17 | 163.4° | 59.9° |
| H15 | CAM | CAO | H16 | 41.9° | 60.0° |
| H15 | CAM | CAO | H17 | 78.3° | 180.0° |
| H16 | CAO | NAR | H18 | 173.7° | 120.0° |
| H17 | CAO | NAR | H18 | 66.1° | 120.0° |
| H21 | CAH | CAF | H22 | 0.1° | 0.0° |
| H22 | CAF | CAE | H23 | 0.0° | 0.1° |
| H23 | CAE | CAG | H24 | 0.5° | 0.0° |
