9BX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAT | sing | 1.53Å | 1.53Å | |
| OBC | CBB | doub | 1.21Å | 1.23Å | |
| CBB | CBA | sing | 1.47Å | 1.38Å | |
| OAX | CAS | doub | 1.21Å | 1.23Å | |
| CAT | CAW | sing | 1.53Å | 1.50Å | |
| CAT | CAS | sing | 1.51Å | 1.53Å | |
| CAT | OAV | sing | 1.43Å | 1.43Å | |
| CAS | CAR | sing | 1.41Å | 1.52Å | |
| OAZ | CAY | sing | 1.36Å | 1.35Å | |
| CBA | CAY | doub | 1.41Å | 1.38Å | Aromatic |
| CBA | CAB | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.51Å | 1.39Å | |
| CAY | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAR | CAQ | doub | 1.36Å | 1.53Å | |
| CAB | CAC | doub | 1.36Å | 1.38Å | Aromatic |
| CAQ | CAO | sing | 1.46Å | 1.53Å | |
| CAG | CAH | sing | 1.51Å | 1.39Å | |
| CAG | CAE | doub | 1.39Å | 1.41Å | Aromatic |
| CAC | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CLA | sing | 1.74Å | 1.69Å | |
| CAH | CAI | sing | 1.51Å | 1.51Å | |
| CAO | CAP | sing | 1.51Å | 1.53Å | |
| CAO | CAN | doub | 1.34Å | 1.53Å | |
| CAM | CAL | sing | 1.53Å | 1.53Å | |
| CAM | CAN | sing | 1.51Å | 1.53Å | |
| CAE | OAF | sing | 1.36Å | 1.38Å | |
| CAL | CAJ | sing | 1.51Å | 1.53Å | |
| CAI | CAJ | doub | 1.31Å | 1.52Å | |
| CAJ | CAK | sing | 1.51Å | 1.50Å | |
| CAU | H1 | sing | 1.09Å | 1.10Å | |
| CAU | H2 | sing | 1.09Å | 1.10Å | |
| CAU | H3 | sing | 1.09Å | 1.10Å | |
| CAW | H4 | sing | 1.09Å | 1.10Å | |
| CAW | H5 | sing | 1.09Å | 1.10Å | |
| CAW | H6 | sing | 1.09Å | 1.10Å | |
| OAV | H7 | sing | 0.97Å | 0.95Å | |
| CAR | H8 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAL | H18 | sing | 1.09Å | 1.10Å | |
| CAL | H19 | sing | 1.09Å | 1.10Å | |
| CAK | H21 | sing | 1.09Å | 1.10Å | |
| CAK | H22 | sing | 1.09Å | 1.10Å | |
| CAK | H23 | sing | 1.09Å | 1.10Å | |
| CAI | H24 | sing | 1.08Å | 1.08Å | |
| CAH | H26 | sing | 1.09Å | 1.10Å | |
| CAH | H27 | sing | 1.09Å | 1.10Å | |
| OAZ | H28 | sing | 0.97Å | 0.95Å | |
| CBB | H29 | sing | 1.08Å | 1.08Å | |
| CAA | H30 | sing | 1.09Å | 1.10Å | |
| CAA | H31 | sing | 1.09Å | 1.10Å | |
| CAA | H32 | sing | 1.09Å | 1.10Å | |
| OAF | H33 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAU | CAT | CAW | 108.3° | 109.5° |
| CAU | CAT | CAS | 109.2° | 109.5° |
| CAU | CAT | OAV | 111.6° | 109.5° |
| CAT | CAU | H1 | 109.5° | 109.5° |
| CAT | CAU | H2 | 109.5° | 109.5° |
| CAT | CAU | H3 | 109.4° | 109.4° |
| OBC | CBB | CBA | 118.8° | 120.0° |
| OBC | CBB | H29 | 120.6° | 120.0° |
| CBB | CBA | CAY | 118.4° | 120.1° |
| CBB | CBA | CAB | 122.0° | 120.1° |
| CBA | CBB | H29 | 120.6° | 120.0° |
| OAX | CAS | CAT | 121.6° | 120.0° |
| OAX | CAS | CAR | 120.8° | 120.0° |
| CAW | CAT | CAS | 108.9° | 109.4° |
| CAW | CAT | OAV | 106.5° | 109.5° |
| CAT | CAW | H4 | 109.5° | 109.5° |
| CAT | CAW | H5 | 109.4° | 109.5° |
| CAT | CAW | H6 | 109.5° | 109.5° |
| CAS | CAT | OAV | 112.1° | 109.5° |
| CAT | CAS | CAR | 117.7° | 120.0° |
| CAT | OAV | H7 | 109.5° | 114.0° |
| CAS | CAR | CAQ | 113.2° | 120.0° |
| CAS | CAR | H8 | 123.4° | 120.0° |
| OAZ | CAY | CBA | 118.3° | 120.2° |
| OAZ | CAY | CAG | 118.6° | 120.2° |
| CAY | OAZ | H28 | 109.5° | 114.0° |
| CAY | CBA | CAB | 119.6° | 119.7° |
| CBA | CAY | CAG | 123.1° | 119.6° |
| CBA | CAB | CAA | 121.0° | 120.0° |
| CBA | CAB | CAC | 119.2° | 120.0° |
| CAA | CAB | CAC | 119.7° | 120.0° |
| CAB | CAA | H30 | 109.5° | 109.5° |
| CAB | CAA | H31 | 109.5° | 109.5° |
| CAB | CAA | H32 | 109.5° | 109.4° |
| CAY | CAG | CAH | 115.7° | 120.0° |
| CAY | CAG | CAE | 117.3° | 120.0° |
| CAR | CAQ | CAO | 115.3° | 120.0° |
| CAQ | CAR | H8 | 123.4° | 120.0° |
| CAR | CAQ | H10 | 122.4° | 120.0° |
| CAB | CAC | CAE | 120.6° | 120.4° |
| CAB | CAC | CLA | 116.5° | 119.8° |
| CAQ | CAO | CAP | 120.0° | 120.0° |
| CAQ | CAO | CAN | 119.7° | 120.0° |
| CAO | CAQ | H10 | 122.4° | 120.0° |
| CAH | CAG | CAE | 127.0° | 120.0° |
| CAG | CAH | CAI | 111.6° | 109.5° |
| CAG | CAH | H26 | 108.9° | 109.4° |
| CAG | CAH | H27 | 108.9° | 109.5° |
| CAG | CAE | CAC | 120.2° | 120.3° |
| CAG | CAE | OAF | 121.2° | 119.9° |
| CAE | CAC | CLA | 122.9° | 119.7° |
| CAC | CAE | OAF | 118.6° | 119.9° |
| CAH | CAI | CAJ | 113.2° | 120.0° |
| CAH | CAI | H24 | 123.4° | 120.0° |
| CAI | CAH | H26 | 108.9° | 109.5° |
| CAI | CAH | H27 | 108.9° | 109.5° |
| CAP | CAO | CAN | 120.4° | 120.0° |
| CAO | CAP | H11 | 109.5° | 109.5° |
| CAO | CAP | H12 | 109.5° | 109.5° |
| CAO | CAP | H13 | 109.4° | 109.4° |
| CAO | CAN | CAM | 115.3° | 120.0° |
| CAO | CAN | H14 | 122.3° | 120.0° |
| CAL | CAM | CAN | 109.8° | 109.5° |
| CAM | CAL | CAJ | 110.9° | 109.5° |
| CAL | CAM | H16 | 109.4° | 109.5° |
| CAL | CAM | H17 | 109.4° | 109.5° |
| CAM | CAL | H18 | 109.1° | 109.4° |
| CAM | CAL | H19 | 109.1° | 109.5° |
| CAM | CAN | H14 | 122.3° | 120.0° |
| CAN | CAM | H16 | 109.4° | 109.5° |
| CAN | CAM | H17 | 109.4° | 109.5° |
| CAE | OAF | H33 | 109.5° | 114.0° |
| CAL | CAJ | CAI | 121.7° | 120.0° |
| CAL | CAJ | CAK | 119.6° | 120.0° |
| CAJ | CAL | H18 | 109.1° | 109.5° |
| CAJ | CAL | H19 | 109.1° | 109.5° |
| CAI | CAJ | CAK | 118.5° | 120.0° |
| CAJ | CAI | H24 | 123.4° | 120.0° |
| CAJ | CAK | H21 | 109.5° | 109.5° |
| CAJ | CAK | H22 | 109.4° | 109.4° |
| CAJ | CAK | H23 | 109.5° | 109.4° |
| H1 | CAU | H2 | 109.5° | 109.5° |
| H1 | CAU | H3 | 109.4° | 109.4° |
| H2 | CAU | H3 | 109.5° | 109.5° |
| H4 | CAW | H5 | 109.5° | 109.5° |
| H4 | CAW | H6 | 109.4° | 109.5° |
| H5 | CAW | H6 | 109.5° | 109.4° |
| H11 | CAP | H12 | 109.5° | 109.4° |
| H11 | CAP | H13 | 109.5° | 109.5° |
| H12 | CAP | H13 | 109.4° | 109.5° |
| H16 | CAM | H17 | 109.4° | 109.4° |
| H18 | CAL | H19 | 109.4° | 109.5° |
| H21 | CAK | H22 | 109.5° | 109.5° |
| H21 | CAK | H23 | 109.4° | 109.5° |
| H22 | CAK | H23 | 109.5° | 109.5° |
| H26 | CAH | H27 | 109.5° | 109.5° |
| H30 | CAA | H31 | 109.4° | 109.5° |
| H30 | CAA | H32 | 109.5° | 109.5° |
| H31 | CAA | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAU | CAT | CAS | OAX | 38.4° | 30.0° |
| CAU | CAT | CAW | CAS | 118.7° | 120.0° |
| CAU | CAT | CAW | OAV | 120.2° | 120.0° |
| CAU | CAT | CAS | OAV | 124.3° | 120.0° |
| CAU | CAT | CAS | CAR | 141.6° | 150.0° |
| CAT | CAU | H1 | H2 | 120.0° | 120.1° |
| CAT | CAU | H1 | H3 | 120.0° | 120.0° |
| CAT | CAU | H2 | H3 | 120.0° | 120.0° |
| CAU | CAT | CAW | H4 | 180.0° | 60.0° |
| CAU | CAT | CAW | H5 | 60.0° | 180.0° |
| CAU | CAT | CAW | H6 | 60.0° | 60.0° |
| CAU | CAT | OAV | H7 | 180.0° | 60.0° |
| OBC | CBB | CBA | H29 | 180.0° | 180.0° |
| OBC | CBB | CBA | CAY | 12.3° | 5.2° |
| OBC | CBB | CBA | CAB | 167.8° | 174.8° |
| CBB | CBA | CAY | OAZ | 0.4° | 0.0° |
| CBB | CBA | CAY | CAB | 179.9° | 180.0° |
| CBB | CBA | CAB | CAA | 0.1° | 0.0° |
| CBB | CBA | CAY | CAG | 179.6° | 180.0° |
| CBB | CBA | CAB | CAC | 180.0° | 179.9° |
| OAX | CAS | CAT | CAW | 79.7° | 90.0° |
| OAX | CAS | CAT | CAR | 180.0° | 180.0° |
| OAX | CAS | CAT | OAV | 162.6° | 150.0° |
| OAX | CAS | CAR | CAQ | 0.4° | 0.0° |
| OAX | CAS | CAR | H8 | 179.6° | 180.0° |
| CAW | CAT | CAS | OAV | 117.7° | 120.0° |
| CAW | CAT | CAS | CAR | 100.3° | 90.0° |
| CAW | CAT | CAU | H1 | 180.0° | 60.0° |
| CAW | CAT | CAU | H2 | 60.0° | 180.0° |
| CAW | CAT | CAU | H3 | 60.0° | 60.0° |
| CAT | CAW | H4 | H5 | 120.0° | 120.1° |
| CAT | CAW | H4 | H6 | 120.0° | 120.0° |
| CAT | CAW | H5 | H6 | 120.0° | 120.0° |
| CAW | CAT | OAV | H7 | 62.0° | 180.0° |
| CAT | CAS | CAR | CAQ | 179.6° | 180.0° |
| CAS | CAT | CAU | H1 | 61.5° | 60.0° |
| CAS | CAT | CAU | H2 | 58.5° | 60.1° |
| CAS | CAT | CAU | H3 | 178.5° | 180.0° |
| CAS | CAT | CAW | H4 | 61.3° | 180.0° |
| CAS | CAT | CAW | H5 | 178.7° | 60.0° |
| CAS | CAT | CAW | H6 | 58.7° | 60.0° |
| CAS | CAT | OAV | H7 | 57.1° | 60.0° |
| CAT | CAS | CAR | H8 | 0.4° | 0.0° |
| OAV | CAT | CAS | CAR | 17.4° | 30.0° |
| OAV | CAT | CAU | H1 | 63.0° | 180.0° |
| OAV | CAT | CAU | H2 | 177.0° | 59.9° |
| OAV | CAT | CAU | H3 | 57.0° | 60.0° |
| OAV | CAT | CAW | H4 | 59.8° | 60.0° |
| OAV | CAT | CAW | H5 | 60.2° | 60.0° |
| OAV | CAT | CAW | H6 | 179.8° | 180.0° |
| CAS | CAR | CAQ | H8 | 180.0° | 180.0° |
| CAS | CAR | CAQ | CAO | 179.8° | 180.0° |
| CAS | CAR | CAQ | H10 | 0.3° | 0.0° |
| OAZ | CAY | CBA | CAG | 179.2° | 180.0° |
| OAZ | CAY | CBA | CAB | 179.5° | 180.0° |
| OAZ | CAY | CAG | CAH | 0.3° | 0.0° |
| OAZ | CAY | CAG | CAE | 179.7° | 179.7° |
| CAY | CBA | CAB | CAA | 179.8° | 180.0° |
| CAY | CBA | CAB | CAC | 0.1° | 0.0° |
| CBA | CAY | CAG | CAH | 179.6° | 180.0° |
| CBA | CAY | CAG | CAE | 0.4° | 0.3° |
| CBA | CAY | OAZ | H28 | 6.1° | 90.0° |
| CAY | CBA | CBB | H29 | 167.7° | 174.8° |
| CBA | CAB | CAA | CAC | 179.9° | 179.9° |
| CAB | CBA | CAY | CAG | 0.3° | 0.0° |
| CBA | CAB | CAC | CAE | 0.3° | 0.2° |
| CBA | CAB | CAC | CLA | 179.3° | 179.9° |
| CAB | CBA | CBB | H29 | 12.2° | 5.3° |
| CBA | CAB | CAA | H30 | 90.0° | 91.3° |
| CBA | CAB | CAA | H31 | 150.1° | 148.7° |
| CBA | CAB | CAA | H32 | 30.1° | 28.7° |
| CAA | CAB | CAC | CAE | 179.6° | 179.8° |
| CAA | CAB | CAC | CLA | 0.6° | 0.0° |
| CAB | CAA | H30 | H31 | 120.0° | 120.0° |
| CAB | CAA | H30 | H32 | 120.0° | 119.9° |
| CAB | CAA | H31 | H32 | 120.0° | 120.0° |
| CAY | CAG | CAH | CAE | 180.0° | 179.7° |
| CAY | CAG | CAE | CAC | 0.2° | 0.5° |
| CAY | CAG | CAH | CAI | 164.9° | 89.7° |
| CAY | CAG | CAE | OAF | 179.6° | 179.7° |
| CAY | CAG | CAH | H26 | 74.8° | 150.3° |
| CAY | CAG | CAH | H27 | 44.6° | 30.3° |
| CAG | CAY | OAZ | H28 | 174.6° | 90.0° |
| CAR | CAQ | CAO | H10 | 180.0° | 180.0° |
| CAR | CAQ | CAO | CAP | 179.6° | 5.7° |
| CAR | CAQ | CAO | CAN | 0.6° | 174.2° |
| CAB | CAC | CAE | CAG | 0.2° | 0.4° |
| CAB | CAC | CAE | CLA | 178.9° | 179.8° |
| CAB | CAC | CAE | OAF | 180.0° | 179.7° |
| CAC | CAB | CAA | H30 | 89.9° | 88.6° |
| CAC | CAB | CAA | H31 | 30.0° | 31.3° |
| CAC | CAB | CAA | H32 | 150.0° | 151.4° |
| CAQ | CAO | CAP | CAN | 178.9° | 179.9° |
| CAQ | CAO | CAN | CAM | 1.2° | 8.3° |
| CAO | CAQ | CAR | H8 | 0.2° | 0.1° |
| CAQ | CAO | CAP | H11 | 180.0° | 90.0° |
| CAQ | CAO | CAP | H12 | 60.0° | 150.1° |
| CAQ | CAO | CAP | H13 | 60.0° | 30.1° |
| CAQ | CAO | CAN | H14 | 178.8° | 171.6° |
| CAH | CAG | CAE | CAC | 179.8° | 179.8° |
| CAG | CAH | CAI | H26 | 120.3° | 120.0° |
| CAG | CAH | CAI | H27 | 120.3° | 120.0° |
| CAH | CAG | CAE | OAF | 0.4° | 0.1° |
| CAG | CAH | CAI | CAJ | 130.3° | 123.6° |
| CAG | CAH | CAI | H24 | 49.7° | 56.4° |
| CAG | CAH | H26 | H27 | 119.0° | 120.0° |
| CAG | CAE | CAC | OAF | 179.8° | 179.8° |
| CAG | CAE | CAC | CLA | 179.1° | 179.8° |
| CAE | CAG | CAH | CAI | 15.1° | 90.0° |
| CAE | CAG | CAH | H26 | 105.2° | 30.0° |
| CAE | CAG | CAH | H27 | 135.4° | 150.0° |
| CAG | CAE | OAF | H33 | 180.0° | 90.1° |
| CAC | CAE | OAF | H33 | 0.2° | 89.8° |
| CLA | CAC | CAE | OAF | 1.1° | 0.0° |
| CAH | CAI | CAJ | CAL | 3.4° | 6.1° |
| CAH | CAI | CAJ | H24 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 177.9° | 173.8° |
| CAI | CAH | H26 | H27 | 119.0° | 120.0° |
| CAP | CAO | CAN | CAM | 179.9° | 171.7° |
| CAP | CAO | CAQ | H10 | 0.4° | 174.3° |
| CAO | CAP | H11 | H12 | 120.0° | 120.0° |
| CAO | CAP | H11 | H13 | 120.0° | 120.0° |
| CAO | CAP | H12 | H13 | 119.9° | 120.0° |
| CAP | CAO | CAN | H14 | 0.1° | 8.3° |
| CAO | CAN | CAM | CAL | 149.7° | 127.2° |
| CAO | CAN | CAM | H14 | 180.0° | 180.0° |
| CAN | CAO | CAQ | H10 | 179.4° | 5.8° |
| CAN | CAO | CAP | H11 | 1.0° | 89.9° |
| CAN | CAO | CAP | H12 | 121.1° | 30.0° |
| CAN | CAO | CAP | H13 | 119.0° | 150.0° |
| CAO | CAN | CAM | H16 | 90.2° | 112.8° |
| CAO | CAN | CAM | H17 | 29.7° | 7.2° |
| CAL | CAM | CAN | H16 | 120.0° | 120.0° |
| CAL | CAM | CAN | H17 | 120.1° | 120.0° |
| CAM | CAL | CAJ | H18 | 120.2° | 120.0° |
| CAM | CAL | CAJ | H19 | 120.2° | 120.0° |
| CAM | CAL | CAJ | CAI | 91.8° | 92.8° |
| CAM | CAL | CAJ | CAK | 93.8° | 87.2° |
| CAL | CAM | CAN | H14 | 30.3° | 52.8° |
| CAL | CAM | H16 | H17 | 119.8° | 120.0° |
| CAM | CAL | H18 | H19 | 119.3° | 120.0° |
| CAN | CAM | CAL | CAJ | 108.3° | 180.0° |
| CAN | CAM | H16 | H17 | 119.9° | 120.0° |
| CAN | CAM | CAL | H18 | 12.0° | 60.0° |
| CAN | CAM | CAL | H19 | 131.5° | 60.0° |
| CAL | CAJ | CAI | CAK | 174.5° | 179.9° |
| CAJ | CAL | CAM | H16 | 11.8° | 60.0° |
| CAJ | CAL | CAM | H17 | 131.7° | 60.0° |
| CAJ | CAL | H18 | H19 | 119.4° | 120.0° |
| CAL | CAJ | CAK | H21 | 180.0° | 89.9° |
| CAL | CAJ | CAK | H22 | 60.0° | 150.1° |
| CAL | CAJ | CAK | H23 | 60.0° | 30.1° |
| CAL | CAJ | CAI | H24 | 176.6° | 173.9° |
| CAI | CAJ | CAL | H18 | 147.9° | 27.2° |
| CAI | CAJ | CAL | H19 | 28.4° | 147.2° |
| CAI | CAJ | CAK | H21 | 5.4° | 90.0° |
| CAI | CAJ | CAK | H22 | 125.4° | 30.0° |
| CAI | CAJ | CAK | H23 | 114.6° | 150.0° |
| CAJ | CAI | CAH | H26 | 109.4° | 116.4° |
| CAJ | CAI | CAH | H27 | 10.0° | 3.6° |
| CAK | CAJ | CAL | H18 | 26.5° | 152.9° |
| CAK | CAJ | CAL | H19 | 146.0° | 32.9° |
| CAJ | CAK | H21 | H22 | 120.0° | 120.0° |
| CAJ | CAK | H21 | H23 | 120.0° | 120.0° |
| CAJ | CAK | H22 | H23 | 120.0° | 120.0° |
| CAK | CAJ | CAI | H24 | 2.1° | 6.2° |
| H1 | CAU | H2 | H3 | 120.0° | 120.0° |
| H4 | CAW | H5 | H6 | 119.9° | 120.0° |
| H8 | CAR | CAQ | H10 | 179.8° | 180.0° |
| H11 | CAP | H12 | H13 | 120.0° | 120.1° |
| H14 | CAN | CAM | H16 | 89.7° | 67.2° |
| H14 | CAN | CAM | H17 | 150.4° | 172.8° |
| H16 | CAM | CAL | H18 | 132.0° | 180.0° |
| H16 | CAM | CAL | H19 | 108.4° | 60.1° |
| H17 | CAM | CAL | H18 | 108.1° | 60.0° |
| H17 | CAM | CAL | H19 | 11.4° | 180.0° |
| H21 | CAK | H22 | H23 | 120.0° | 120.0° |
| H24 | CAI | CAH | H26 | 70.6° | 63.6° |
| H24 | CAI | CAH | H27 | 170.0° | 176.4° |
| H30 | CAA | H31 | H32 | 120.0° | 120.0° |
