9BR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAU | sing | 1.51Å | 1.54Å | |
| OAG | CAW | sing | 1.36Å | 1.36Å | |
| CAO | CAR | sing | 1.53Å | 1.53Å | |
| CAO | CAL | sing | 1.51Å | 1.41Å | |
| CAU | CAR | sing | 1.51Å | 1.53Å | |
| CAU | CAM | doub | 1.31Å | 1.39Å | |
| CLA | CAY | sing | 1.74Å | 1.73Å | |
| CAL | CAT | doub | 1.31Å | 1.39Å | |
| CAW | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAW | CBA | sing | 1.39Å | 1.41Å | Aromatic |
| CAP | CAM | sing | 1.51Å | 1.41Å | |
| CAP | CBA | sing | 1.51Å | 1.54Å | |
| CAY | CAV | sing | 1.37Å | 1.39Å | Aromatic |
| CAT | CAQ | sing | 1.51Å | 1.53Å | |
| CAT | CAC | sing | 1.51Å | 1.54Å | |
| CBA | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAN | sing | 1.53Å | 1.54Å | |
| CAV | CAE | sing | 1.51Å | 1.55Å | |
| CAV | CAZ | doub | 1.40Å | 1.40Å | Aromatic |
| CAX | CAZ | sing | 1.41Å | 1.40Å | Aromatic |
| CAX | OAH | sing | 1.36Å | 1.36Å | |
| CAZ | CAJ | sing | 1.46Å | 1.53Å | |
| CAN | CAK | sing | 1.51Å | 1.40Å | |
| CAK | CAS | doub | 1.31Å | 1.40Å | |
| CAA | CAS | sing | 1.51Å | 1.53Å | |
| CAS | CAB | sing | 1.51Å | 1.53Å | |
| CAJ | OAF | doub | 1.21Å | 1.23Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| CAR | H18 | sing | 1.09Å | 1.10Å | |
| CAR | H19 | sing | 1.09Å | 1.10Å | |
| CAD | H20 | sing | 1.09Å | 1.10Å | |
| CAD | H21 | sing | 1.09Å | 1.10Å | |
| CAD | H22 | sing | 1.09Å | 1.10Å | |
| CAM | H23 | sing | 1.08Å | 1.08Å | |
| CAP | H24 | sing | 1.09Å | 1.10Å | |
| CAP | H25 | sing | 1.09Å | 1.10Å | |
| OAH | H26 | sing | 0.97Å | 0.95Å | |
| CAJ | H27 | sing | 1.08Å | 1.08Å | |
| CAE | H28 | sing | 1.09Å | 1.10Å | |
| CAE | H29 | sing | 1.09Å | 1.10Å | |
| CAE | H30 | sing | 1.09Å | 1.10Å | |
| OAG | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAU | CAR | 120.6° | 120.0° |
| CAD | CAU | CAM | 121.5° | 120.0° |
| CAU | CAD | H20 | 109.5° | 109.4° |
| CAU | CAD | H21 | 109.4° | 109.5° |
| CAU | CAD | H22 | 109.5° | 109.5° |
| OAG | CAW | CAY | 118.7° | 119.9° |
| OAG | CAW | CBA | 120.4° | 119.8° |
| CAW | OAG | H31 | 109.5° | 114.0° |
| CAR | CAO | CAL | 115.9° | 109.5° |
| CAO | CAR | CAU | 113.3° | 109.4° |
| CAR | CAO | H16 | 107.8° | 109.5° |
| CAR | CAO | H17 | 107.8° | 109.5° |
| CAO | CAR | H18 | 108.5° | 109.4° |
| CAO | CAR | H19 | 108.5° | 109.5° |
| CAO | CAL | CAT | 128.3° | 120.0° |
| CAO | CAL | H15 | 115.8° | 120.0° |
| CAL | CAO | H16 | 107.8° | 109.5° |
| CAL | CAO | H17 | 107.8° | 109.5° |
| CAR | CAU | CAM | 117.8° | 120.0° |
| CAU | CAR | H18 | 108.5° | 109.4° |
| CAU | CAR | H19 | 108.5° | 109.5° |
| CAU | CAM | CAP | 126.5° | 120.0° |
| CAU | CAM | H23 | 116.8° | 120.0° |
| CLA | CAY | CAW | 119.3° | 119.8° |
| CLA | CAY | CAV | 119.2° | 119.8° |
| CAL | CAT | CAQ | 119.4° | 120.0° |
| CAL | CAT | CAC | 120.7° | 120.0° |
| CAT | CAL | H15 | 115.9° | 120.0° |
| CAY | CAW | CBA | 120.9° | 120.3° |
| CAW | CAY | CAV | 121.6° | 120.4° |
| CAW | CBA | CAP | 121.9° | 120.0° |
| CAW | CBA | CAX | 117.0° | 119.9° |
| CAM | CAP | CBA | 112.8° | 109.5° |
| CAP | CAM | H23 | 116.7° | 120.0° |
| CAM | CAP | H24 | 108.6° | 109.5° |
| CAM | CAP | H25 | 108.6° | 109.5° |
| CAP | CBA | CAX | 121.1° | 120.0° |
| CBA | CAP | H24 | 108.6° | 109.5° |
| CBA | CAP | H25 | 108.6° | 109.5° |
| CAY | CAV | CAE | 120.3° | 120.0° |
| CAY | CAV | CAZ | 118.2° | 120.1° |
| CAQ | CAT | CAC | 119.8° | 120.0° |
| CAT | CAQ | CAN | 113.0° | 109.5° |
| CAT | CAQ | H10 | 108.5° | 109.5° |
| CAT | CAQ | H11 | 108.6° | 109.5° |
| CAT | CAC | H12 | 109.5° | 109.5° |
| CAT | CAC | H13 | 109.4° | 109.5° |
| CAT | CAC | H14 | 109.5° | 109.5° |
| CBA | CAX | CAZ | 122.3° | 119.6° |
| CBA | CAX | OAH | 118.5° | 120.2° |
| CAQ | CAN | CAK | 112.2° | 109.4° |
| CAQ | CAN | H8 | 108.8° | 109.5° |
| CAQ | CAN | H9 | 108.8° | 109.4° |
| CAN | CAQ | H10 | 108.6° | 109.5° |
| CAN | CAQ | H11 | 108.6° | 109.5° |
| CAE | CAV | CAZ | 121.4° | 119.9° |
| CAV | CAE | H28 | 109.5° | 109.4° |
| CAV | CAE | H29 | 109.4° | 109.5° |
| CAV | CAE | H30 | 109.5° | 109.5° |
| CAV | CAZ | CAX | 120.0° | 119.6° |
| CAV | CAZ | CAJ | 120.6° | 120.2° |
| CAZ | CAX | OAH | 119.3° | 120.2° |
| CAX | CAZ | CAJ | 119.4° | 120.2° |
| CAX | OAH | H26 | 109.5° | 114.0° |
| CAZ | CAJ | OAF | 119.3° | 120.0° |
| CAZ | CAJ | H27 | 120.4° | 120.0° |
| CAN | CAK | CAS | 129.4° | 119.9° |
| CAN | CAK | H7 | 115.3° | 120.0° |
| CAK | CAN | H8 | 108.8° | 109.5° |
| CAK | CAN | H9 | 108.8° | 109.5° |
| CAK | CAS | CAA | 119.8° | 120.0° |
| CAK | CAS | CAB | 122.1° | 120.0° |
| CAS | CAK | H7 | 115.3° | 120.0° |
| CAA | CAS | CAB | 118.1° | 120.0° |
| CAS | CAA | H1 | 109.5° | 109.4° |
| CAS | CAA | H2 | 109.5° | 109.4° |
| CAS | CAA | H3 | 109.5° | 109.4° |
| CAS | CAB | H4 | 109.5° | 109.5° |
| CAS | CAB | H5 | 109.5° | 109.5° |
| CAS | CAB | H6 | 109.4° | 109.5° |
| OAF | CAJ | H27 | 120.3° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H8 | CAN | H9 | 109.5° | 109.5° |
| H10 | CAQ | H11 | 109.5° | 109.4° |
| H12 | CAC | H13 | 109.5° | 109.4° |
| H12 | CAC | H14 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.4° | 109.5° |
| H16 | CAO | H17 | 109.5° | 109.4° |
| H18 | CAR | H19 | 109.5° | 109.5° |
| H20 | CAD | H21 | 109.5° | 109.5° |
| H20 | CAD | H22 | 109.5° | 109.5° |
| H21 | CAD | H22 | 109.5° | 109.5° |
| H24 | CAP | H25 | 109.5° | 109.5° |
| H28 | CAE | H29 | 109.5° | 109.5° |
| H28 | CAE | H30 | 109.5° | 109.5° |
| H29 | CAE | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAU | CAR | CAO | 56.9° | 85.1° |
| CAD | CAU | CAR | CAM | 176.9° | 180.0° |
| CAD | CAU | CAM | CAP | 2.9° | 5.0° |
| CAD | CAU | CAR | H18 | 63.7° | 155.0° |
| CAD | CAU | CAR | H19 | 177.5° | 35.0° |
| CAU | CAD | H20 | H21 | 120.0° | 120.0° |
| CAU | CAD | H20 | H22 | 120.0° | 120.0° |
| CAU | CAD | H21 | H22 | 120.0° | 120.1° |
| CAD | CAU | CAM | H23 | 177.1° | 175.1° |
| OAG | CAW | CAY | CLA | 0.2° | 0.2° |
| OAG | CAW | CAY | CBA | 178.9° | 179.6° |
| OAG | CAW | CBA | CAP | 0.0° | 0.2° |
| OAG | CAW | CAY | CAV | 179.8° | 179.9° |
| OAG | CAW | CBA | CAX | 179.9° | 180.0° |
| CAR | CAO | CAL | H16 | 120.9° | 120.0° |
| CAR | CAO | CAL | H17 | 120.9° | 120.0° |
| CAO | CAR | CAU | H18 | 120.6° | 119.9° |
| CAO | CAR | CAU | H19 | 120.6° | 120.1° |
| CAO | CAR | CAU | CAM | 126.2° | 95.0° |
| CAR | CAO | CAL | CAT | 103.1° | 125.4° |
| CAR | CAO | CAL | H15 | 76.9° | 54.6° |
| CAR | CAO | H16 | H17 | 117.1° | 120.0° |
| CAO | CAR | H18 | H19 | 118.2° | 120.1° |
| CAL | CAO | CAR | CAU | 62.5° | 180.0° |
| CAO | CAL | CAT | H15 | 180.0° | 180.0° |
| CAO | CAL | CAT | CAQ | 176.3° | 174.6° |
| CAO | CAL | CAT | CAC | 3.9° | 5.5° |
| CAL | CAO | H16 | H17 | 117.1° | 120.0° |
| CAL | CAO | CAR | H18 | 177.0° | 60.1° |
| CAL | CAO | CAR | H19 | 58.1° | 60.0° |
| CAR | CAU | CAM | CAP | 179.7° | 175.0° |
| CAU | CAR | CAO | H16 | 176.6° | 60.0° |
| CAU | CAR | CAO | H17 | 58.5° | 60.0° |
| CAU | CAR | H18 | H19 | 118.3° | 120.0° |
| CAR | CAU | CAD | H20 | 180.0° | 4.8° |
| CAR | CAU | CAD | H21 | 60.0° | 124.8° |
| CAR | CAU | CAD | H22 | 60.0° | 115.2° |
| CAR | CAU | CAM | H23 | 0.3° | 5.0° |
| CAU | CAM | CAP | H23 | 180.0° | 179.9° |
| CAU | CAM | CAP | CBA | 128.4° | 126.0° |
| CAM | CAU | CAR | H18 | 113.2° | 25.0° |
| CAM | CAU | CAR | H19 | 5.7° | 145.0° |
| CAM | CAU | CAD | H20 | 3.3° | 175.3° |
| CAM | CAU | CAD | H21 | 123.3° | 55.3° |
| CAM | CAU | CAD | H22 | 116.8° | 64.8° |
| CAU | CAM | CAP | H24 | 111.1° | 114.0° |
| CAU | CAM | CAP | H25 | 7.9° | 6.0° |
| CLA | CAY | CAW | CAV | 179.6° | 179.7° |
| CLA | CAY | CAW | CBA | 178.7° | 179.8° |
| CLA | CAY | CAV | CAE | 1.1° | 0.0° |
| CLA | CAY | CAV | CAZ | 179.5° | 180.0° |
| CAL | CAT | CAQ | CAC | 179.8° | 180.0° |
| CAL | CAT | CAQ | CAN | 110.0° | 95.0° |
| CAL | CAT | CAQ | H10 | 129.4° | 25.0° |
| CAL | CAT | CAQ | H11 | 10.5° | 145.0° |
| CAL | CAT | CAC | H12 | 180.0° | 174.9° |
| CAL | CAT | CAC | H13 | 60.0° | 65.1° |
| CAL | CAT | CAC | H14 | 60.0° | 54.9° |
| CAT | CAL | CAO | H16 | 17.8° | 114.6° |
| CAT | CAL | CAO | H17 | 136.0° | 5.4° |
| CAY | CAW | CBA | CAP | 178.9° | 179.7° |
| CAY | CAW | CBA | CAX | 1.0° | 0.5° |
| CAW | CAY | CAV | CAE | 179.3° | 179.7° |
| CAW | CAY | CAV | CAZ | 0.1° | 0.3° |
| CAY | CAW | OAG | H31 | 180.0° | 90.0° |
| CAW | CBA | CAP | CAM | 112.7° | 90.2° |
| CAW | CBA | CAP | CAX | 179.9° | 179.8° |
| CBA | CAW | CAY | CAV | 0.9° | 0.5° |
| CAW | CBA | CAX | CAZ | 0.3° | 0.2° |
| CAW | CBA | CAX | OAH | 179.8° | 179.8° |
| CAW | CBA | CAP | H24 | 126.8° | 149.8° |
| CAW | CBA | CAP | H25 | 7.7° | 29.8° |
| CBA | CAW | OAG | H31 | 1.1° | 90.5° |
| CAM | CAP | CBA | H24 | 120.5° | 120.0° |
| CAM | CAP | CBA | H25 | 120.5° | 120.0° |
| CAM | CAP | CBA | CAX | 67.4° | 90.0° |
| CAM | CAP | H24 | H25 | 118.5° | 120.0° |
| CAP | CBA | CAX | CAZ | 179.6° | 180.0° |
| CAP | CBA | CAX | OAH | 0.1° | 0.0° |
| CBA | CAP | CAM | H23 | 51.6° | 54.1° |
| CBA | CAP | H24 | H25 | 118.5° | 120.0° |
| CAY | CAV | CAE | CAZ | 179.4° | 180.0° |
| CAY | CAV | CAZ | CAX | 0.6° | 0.0° |
| CAY | CAV | CAZ | CAJ | 179.2° | 180.0° |
| CAY | CAV | CAE | H28 | 89.7° | 90.0° |
| CAY | CAV | CAE | H29 | 150.3° | 30.0° |
| CAY | CAV | CAE | H30 | 30.3° | 150.0° |
| CAT | CAQ | CAN | H10 | 120.5° | 120.0° |
| CAT | CAQ | CAN | H11 | 120.5° | 120.0° |
| CAT | CAQ | CAN | CAK | 70.1° | 180.0° |
| CAT | CAQ | CAN | H8 | 50.2° | 60.0° |
| CAT | CAQ | CAN | H9 | 169.5° | 60.0° |
| CAT | CAQ | H10 | H11 | 118.4° | 120.0° |
| CAQ | CAT | CAC | H12 | 0.2° | 5.0° |
| CAQ | CAT | CAC | H13 | 119.8° | 114.9° |
| CAQ | CAT | CAC | H14 | 120.2° | 125.1° |
| CAQ | CAT | CAL | H15 | 3.8° | 5.4° |
| CAC | CAT | CAQ | CAN | 69.8° | 85.0° |
| CAC | CAT | CAQ | H10 | 50.7° | 155.0° |
| CAC | CAT | CAQ | H11 | 169.7° | 35.0° |
| CAT | CAC | H12 | H13 | 120.0° | 120.0° |
| CAT | CAC | H12 | H14 | 120.0° | 120.0° |
| CAT | CAC | H13 | H14 | 120.0° | 120.0° |
| CAC | CAT | CAL | H15 | 176.1° | 174.6° |
| CBA | CAX | CAZ | CAV | 0.5° | 0.1° |
| CBA | CAX | CAZ | OAH | 179.5° | 179.9° |
| CBA | CAX | CAZ | CAJ | 179.1° | 180.0° |
| CAX | CBA | CAP | H24 | 53.1° | 30.0° |
| CAX | CBA | CAP | H25 | 172.1° | 150.0° |
| CBA | CAX | OAH | H26 | 175.9° | 90.0° |
| CAQ | CAN | CAK | H8 | 120.4° | 120.0° |
| CAQ | CAN | CAK | H9 | 120.4° | 120.0° |
| CAQ | CAN | CAK | CAS | 174.5° | 125.0° |
| CAQ | CAN | CAK | H7 | 5.5° | 55.0° |
| CAQ | CAN | H8 | H9 | 118.8° | 120.0° |
| CAN | CAQ | H10 | H11 | 118.4° | 120.0° |
| CAE | CAV | CAZ | CAX | 180.0° | 180.0° |
| CAE | CAV | CAZ | CAJ | 1.3° | 0.0° |
| CAV | CAE | H28 | H29 | 120.0° | 119.9° |
| CAV | CAE | H28 | H30 | 120.0° | 120.0° |
| CAV | CAE | H29 | H30 | 120.0° | 120.1° |
| CAV | CAZ | CAX | CAJ | 178.7° | 180.0° |
| CAV | CAZ | CAX | OAH | 179.0° | 180.0° |
| CAV | CAZ | CAJ | OAF | 171.0° | 180.0° |
| CAV | CAZ | CAJ | H27 | 9.0° | 0.0° |
| CAZ | CAV | CAE | H28 | 89.7° | 90.0° |
| CAZ | CAV | CAE | H29 | 30.3° | 150.0° |
| CAZ | CAV | CAE | H30 | 150.3° | 30.0° |
| CAX | CAZ | CAJ | OAF | 7.6° | 0.0° |
| CAZ | CAX | OAH | H26 | 3.6° | 90.0° |
| CAX | CAZ | CAJ | H27 | 172.4° | 180.0° |
| OAH | CAX | CAZ | CAJ | 0.3° | 0.0° |
| CAZ | CAJ | OAF | H27 | 180.0° | 180.0° |
| CAN | CAK | CAS | H7 | 180.0° | 179.9° |
| CAN | CAK | CAS | CAA | 179.7° | 180.0° |
| CAN | CAK | CAS | CAB | 0.9° | 0.0° |
| CAK | CAN | H8 | H9 | 118.8° | 120.1° |
| CAK | CAN | CAQ | H10 | 169.4° | 60.0° |
| CAK | CAN | CAQ | H11 | 50.4° | 59.9° |
| CAK | CAS | CAA | CAB | 179.4° | 179.9° |
| CAK | CAS | CAA | H1 | 180.0° | 90.0° |
| CAK | CAS | CAA | H2 | 60.0° | 29.9° |
| CAK | CAS | CAA | H3 | 60.0° | 150.0° |
| CAK | CAS | CAB | H4 | 180.0° | 180.0° |
| CAK | CAS | CAB | H5 | 60.0° | 60.0° |
| CAK | CAS | CAB | H6 | 60.0° | 60.1° |
| CAS | CAK | CAN | H8 | 54.1° | 115.0° |
| CAS | CAK | CAN | H9 | 65.1° | 5.1° |
| CAS | CAA | H1 | H2 | 120.0° | 119.9° |
| CAS | CAA | H1 | H3 | 120.0° | 120.0° |
| CAS | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAS | CAB | H4 | 0.6° | 0.0° |
| CAA | CAS | CAB | H5 | 119.4° | 119.9° |
| CAA | CAS | CAB | H6 | 120.6° | 120.0° |
| CAA | CAS | CAK | H7 | 0.3° | 0.1° |
| CAB | CAS | CAA | H1 | 0.6° | 90.0° |
| CAB | CAS | CAA | H2 | 120.6° | 150.0° |
| CAB | CAS | CAA | H3 | 119.4° | 30.0° |
| CAS | CAB | H4 | H5 | 120.0° | 120.0° |
| CAS | CAB | H4 | H6 | 120.0° | 120.0° |
| CAS | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAS | CAK | H7 | 179.1° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAK | CAN | H8 | 125.9° | 65.0° |
| H7 | CAK | CAN | H9 | 114.9° | 175.0° |
| H8 | CAN | CAQ | H10 | 70.3° | 180.0° |
| H8 | CAN | CAQ | H11 | 170.7° | 60.0° |
| H9 | CAN | CAQ | H10 | 49.0° | 60.0° |
| H9 | CAN | CAQ | H11 | 70.0° | 180.0° |
| H12 | CAC | H13 | H14 | 120.0° | 120.0° |
| H15 | CAL | CAO | H16 | 162.2° | 65.5° |
| H15 | CAL | CAO | H17 | 44.0° | 174.6° |
| H16 | CAO | CAR | H18 | 56.0° | 179.9° |
| H16 | CAO | CAR | H19 | 62.8° | 60.0° |
| H17 | CAO | CAR | H18 | 62.1° | 59.9° |
| H17 | CAO | CAR | H19 | 179.0° | 180.0° |
| H20 | CAD | H21 | H22 | 120.0° | 120.0° |
| H23 | CAM | CAP | H24 | 68.9° | 65.9° |
| H23 | CAM | CAP | H25 | 172.1° | 174.1° |
| H28 | CAE | H29 | H30 | 120.0° | 120.0° |
