9BU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAT | sing | 1.51Å | 1.54Å | |
| OAH | CAW | sing | 1.36Å | 1.36Å | |
| CAO | CAP | sing | 1.53Å | 1.52Å | |
| CAO | CAS | sing | 1.51Å | 1.52Å | |
| CAT | CAP | sing | 1.51Å | 1.54Å | |
| CAT | CAM | doub | 1.31Å | 1.39Å | |
| CLA | CAY | sing | 1.74Å | 1.73Å | |
| CAW | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAW | CBA | sing | 1.39Å | 1.41Å | Aromatic |
| CAS | CAL | doub | 1.31Å | 1.40Å | |
| CAS | CAA | sing | 1.51Å | 1.55Å | |
| CAL | CAN | sing | 1.51Å | 1.40Å | |
| CAM | CAQ | sing | 1.51Å | 1.41Å | |
| CAQ | CBA | sing | 1.51Å | 1.55Å | |
| CAY | CAV | sing | 1.37Å | 1.39Å | Aromatic |
| CBA | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | OAR | sing | 1.45Å | 1.46Å | |
| CAV | CAC | sing | 1.51Å | 1.54Å | |
| CAV | CAZ | doub | 1.40Å | 1.40Å | Aromatic |
| OAR | CAU | sing | 1.34Å | 1.36Å | |
| CAX | CAZ | sing | 1.41Å | 1.41Å | Aromatic |
| CAX | OAI | sing | 1.36Å | 1.37Å | |
| CAZ | CAK | sing | 1.46Å | 1.52Å | |
| CAU | OAG | doub | 1.21Å | 1.23Å | |
| CAU | CBB | sing | 1.51Å | 1.54Å | |
| CAE | CBB | sing | 1.53Å | 1.53Å | |
| CBB | CAD | sing | 1.53Å | 1.53Å | |
| CAK | OAF | doub | 1.21Å | 1.23Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAD | H3 | sing | 1.09Å | 1.10Å | |
| CBB | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.08Å | 1.08Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAP | H16 | sing | 1.09Å | 1.10Å | |
| CAP | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAM | H21 | sing | 1.08Å | 1.08Å | |
| CAQ | H22 | sing | 1.09Å | 1.10Å | |
| CAQ | H23 | sing | 1.09Å | 1.10Å | |
| OAI | H24 | sing | 0.97Å | 0.95Å | |
| CAK | H25 | sing | 1.08Å | 1.08Å | |
| CAC | H26 | sing | 1.09Å | 1.10Å | |
| CAC | H27 | sing | 1.09Å | 1.10Å | |
| CAC | H28 | sing | 1.09Å | 1.10Å | |
| OAH | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAT | CAP | 120.5° | 120.0° |
| CAB | CAT | CAM | 121.1° | 120.0° |
| CAT | CAB | H18 | 109.5° | 109.4° |
| CAT | CAB | H19 | 109.5° | 109.5° |
| CAT | CAB | H20 | 109.5° | 109.5° |
| OAH | CAW | CAY | 118.3° | 119.8° |
| OAH | CAW | CBA | 120.2° | 119.8° |
| CAW | OAH | H29 | 109.5° | 114.0° |
| CAP | CAO | CAS | 111.6° | 109.5° |
| CAO | CAP | CAT | 112.7° | 109.5° |
| CAP | CAO | H14 | 108.9° | 109.5° |
| CAP | CAO | H15 | 108.9° | 109.4° |
| CAO | CAP | H16 | 108.7° | 109.5° |
| CAO | CAP | H17 | 108.6° | 109.5° |
| CAO | CAS | CAL | 117.0° | 120.0° |
| CAO | CAS | CAA | 118.2° | 120.0° |
| CAS | CAO | H14 | 108.9° | 109.4° |
| CAS | CAO | H15 | 108.9° | 109.5° |
| CAP | CAT | CAM | 118.2° | 120.0° |
| CAT | CAP | H16 | 108.6° | 109.5° |
| CAT | CAP | H17 | 108.7° | 109.5° |
| CAT | CAM | CAQ | 127.3° | 120.0° |
| CAT | CAM | H21 | 116.3° | 120.0° |
| CLA | CAY | CAW | 119.9° | 119.8° |
| CLA | CAY | CAV | 119.2° | 119.8° |
| CAY | CAW | CBA | 121.5° | 120.4° |
| CAW | CAY | CAV | 120.9° | 120.3° |
| CAW | CBA | CAQ | 122.4° | 120.0° |
| CAW | CBA | CAX | 117.0° | 119.9° |
| CAL | CAS | CAA | 124.7° | 120.0° |
| CAS | CAL | CAN | 125.0° | 120.0° |
| CAS | CAL | H10 | 117.5° | 120.0° |
| CAS | CAA | H11 | 109.5° | 109.5° |
| CAS | CAA | H12 | 109.5° | 109.4° |
| CAS | CAA | H13 | 109.5° | 109.5° |
| CAL | CAN | OAR | 118.6° | 109.5° |
| CAL | CAN | H8 | 107.2° | 109.5° |
| CAL | CAN | H9 | 107.1° | 109.5° |
| CAN | CAL | H10 | 117.5° | 120.0° |
| CAM | CAQ | CBA | 111.8° | 109.5° |
| CAQ | CAM | H21 | 116.4° | 120.0° |
| CAM | CAQ | H22 | 108.9° | 109.5° |
| CAM | CAQ | H23 | 108.9° | 109.5° |
| CAQ | CBA | CAX | 120.6° | 120.1° |
| CBA | CAQ | H22 | 108.9° | 109.4° |
| CBA | CAQ | H23 | 108.9° | 109.5° |
| CAY | CAV | CAC | 119.6° | 119.9° |
| CAY | CAV | CAZ | 118.5° | 120.1° |
| CBA | CAX | CAZ | 121.7° | 119.6° |
| CBA | CAX | OAI | 118.7° | 120.2° |
| CAN | OAR | CAU | 117.1° | 117.0° |
| OAR | CAN | H8 | 107.1° | 109.5° |
| OAR | CAN | H9 | 107.1° | 109.4° |
| CAC | CAV | CAZ | 121.8° | 120.0° |
| CAV | CAC | H26 | 109.5° | 109.5° |
| CAV | CAC | H27 | 109.4° | 109.5° |
| CAV | CAC | H28 | 109.5° | 109.4° |
| CAV | CAZ | CAX | 120.4° | 119.7° |
| CAV | CAZ | CAK | 120.8° | 120.2° |
| OAR | CAU | OAG | 120.7° | 120.0° |
| OAR | CAU | CBB | 118.0° | 120.0° |
| CAZ | CAX | OAI | 119.7° | 120.2° |
| CAX | CAZ | CAK | 118.8° | 120.1° |
| CAX | OAI | H24 | 109.5° | 114.0° |
| CAZ | CAK | OAF | 118.3° | 120.1° |
| CAZ | CAK | H25 | 120.9° | 120.0° |
| OAG | CAU | CBB | 121.3° | 120.0° |
| CAU | CBB | CAE | 110.0° | 109.5° |
| CAU | CBB | CAD | 111.4° | 109.5° |
| CAU | CBB | H4 | 107.9° | 109.5° |
| CAE | CBB | CAD | 111.4° | 109.5° |
| CAE | CBB | H4 | 108.0° | 109.4° |
| CBB | CAE | H5 | 109.5° | 109.4° |
| CBB | CAE | H6 | 109.5° | 109.5° |
| CBB | CAE | H7 | 109.5° | 109.5° |
| CBB | CAD | H1 | 109.5° | 109.5° |
| CBB | CAD | H2 | 109.4° | 109.5° |
| CBB | CAD | H3 | 109.5° | 109.4° |
| CAD | CBB | H4 | 108.0° | 109.5° |
| OAF | CAK | H25 | 120.8° | 119.9° |
| H1 | CAD | H2 | 109.5° | 109.5° |
| H1 | CAD | H3 | 109.5° | 109.5° |
| H2 | CAD | H3 | 109.5° | 109.4° |
| H5 | CAE | H6 | 109.5° | 109.4° |
| H5 | CAE | H7 | 109.4° | 109.5° |
| H6 | CAE | H7 | 109.5° | 109.4° |
| H8 | CAN | H9 | 109.5° | 109.5° |
| H11 | CAA | H12 | 109.5° | 109.4° |
| H11 | CAA | H13 | 109.4° | 109.5° |
| H12 | CAA | H13 | 109.5° | 109.4° |
| H14 | CAO | H15 | 109.4° | 109.5° |
| H16 | CAP | H17 | 109.5° | 109.5° |
| H18 | CAB | H19 | 109.5° | 109.5° |
| H18 | CAB | H20 | 109.4° | 109.5° |
| H19 | CAB | H20 | 109.5° | 109.5° |
| H22 | CAQ | H23 | 109.5° | 109.4° |
| H26 | CAC | H27 | 109.5° | 109.5° |
| H26 | CAC | H28 | 109.4° | 109.5° |
| H27 | CAC | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAT | CAP | CAO | 57.0° | 85.0° |
| CAB | CAT | CAP | CAM | 175.6° | 179.9° |
| CAB | CAT | CAM | CAQ | 2.3° | 3.7° |
| CAB | CAT | CAP | H16 | 63.5° | 155.0° |
| CAB | CAT | CAP | H17 | 177.4° | 35.0° |
| CAT | CAB | H18 | H19 | 120.0° | 120.0° |
| CAT | CAB | H18 | H20 | 120.0° | 120.0° |
| CAT | CAB | H19 | H20 | 120.0° | 120.0° |
| CAB | CAT | CAM | H21 | 177.7° | 176.3° |
| OAH | CAW | CAY | CLA | 0.6° | 0.2° |
| OAH | CAW | CAY | CBA | 178.8° | 179.5° |
| OAH | CAW | CBA | CAQ | 0.4° | 0.3° |
| OAH | CAW | CAY | CAV | 179.9° | 180.0° |
| OAH | CAW | CBA | CAX | 179.8° | 180.0° |
| CAP | CAO | CAS | H14 | 120.3° | 120.0° |
| CAP | CAO | CAS | H15 | 120.3° | 120.0° |
| CAO | CAP | CAT | H16 | 120.5° | 120.0° |
| CAO | CAP | CAT | H17 | 120.5° | 120.0° |
| CAO | CAP | CAT | CAM | 127.4° | 95.0° |
| CAP | CAO | CAS | CAL | 98.9° | 95.0° |
| CAP | CAO | CAS | CAA | 84.5° | 85.0° |
| CAP | CAO | H14 | H15 | 119.0° | 120.0° |
| CAO | CAP | H16 | H17 | 118.5° | 120.0° |
| CAS | CAO | CAP | CAT | 87.1° | 180.0° |
| CAO | CAS | CAL | CAA | 176.3° | 179.9° |
| CAO | CAS | CAL | CAN | 179.8° | 174.1° |
| CAO | CAS | CAL | H10 | 0.2° | 5.9° |
| CAO | CAS | CAA | H11 | 180.0° | 95.1° |
| CAO | CAS | CAA | H12 | 60.0° | 24.8° |
| CAO | CAS | CAA | H13 | 60.0° | 144.8° |
| CAS | CAO | H14 | H15 | 119.0° | 120.1° |
| CAS | CAO | CAP | H16 | 152.4° | 60.0° |
| CAS | CAO | CAP | H17 | 33.4° | 60.0° |
| CAP | CAT | CAM | CAQ | 177.9° | 176.3° |
| CAT | CAP | CAO | H14 | 152.6° | 60.0° |
| CAT | CAP | CAO | H15 | 33.2° | 60.0° |
| CAT | CAP | H16 | H17 | 118.5° | 120.0° |
| CAP | CAT | CAB | H18 | 180.0° | 3.8° |
| CAP | CAT | CAB | H19 | 60.0° | 123.8° |
| CAP | CAT | CAB | H20 | 60.0° | 116.1° |
| CAP | CAT | CAM | H21 | 2.1° | 3.6° |
| CAT | CAM | CAQ | H21 | 180.0° | 179.9° |
| CAT | CAM | CAQ | CBA | 131.2° | 123.1° |
| CAM | CAT | CAP | H16 | 112.1° | 25.1° |
| CAM | CAT | CAP | H17 | 6.9° | 145.0° |
| CAM | CAT | CAB | H18 | 4.5° | 176.1° |
| CAM | CAT | CAB | H19 | 124.5° | 56.2° |
| CAM | CAT | CAB | H20 | 115.5° | 63.9° |
| CAT | CAM | CAQ | H22 | 108.4° | 116.9° |
| CAT | CAM | CAQ | H23 | 10.9° | 3.0° |
| CLA | CAY | CAW | CAV | 179.4° | 179.8° |
| CLA | CAY | CAW | CBA | 178.3° | 179.7° |
| CLA | CAY | CAV | CAC | 1.2° | 0.0° |
| CLA | CAY | CAV | CAZ | 179.6° | 180.0° |
| CAY | CAW | CBA | CAQ | 179.2° | 179.8° |
| CAY | CAW | CBA | CAX | 1.4° | 0.5° |
| CAW | CAY | CAV | CAC | 179.5° | 179.7° |
| CAW | CAY | CAV | CAZ | 0.2° | 0.3° |
| CAY | CAW | OAH | H29 | 180.0° | 90.0° |
| CAW | CBA | CAQ | CAM | 107.6° | 90.3° |
| CAW | CBA | CAQ | CAX | 179.4° | 179.7° |
| CBA | CAW | CAY | CAV | 1.1° | 0.5° |
| CAW | CBA | CAX | CAZ | 0.5° | 0.3° |
| CAW | CBA | CAX | OAI | 179.8° | 179.7° |
| CAW | CBA | CAQ | H22 | 132.0° | 149.7° |
| CAW | CBA | CAQ | H23 | 12.7° | 29.8° |
| CBA | CAW | OAH | H29 | 1.2° | 90.5° |
| CAS | CAL | CAN | H10 | 180.0° | 180.0° |
| CAS | CAL | CAN | OAR | 117.2° | 134.6° |
| CAS | CAL | CAN | H8 | 4.1° | 105.4° |
| CAS | CAL | CAN | H9 | 121.5° | 14.6° |
| CAL | CAS | CAA | H11 | 3.7° | 84.8° |
| CAL | CAS | CAA | H12 | 123.7° | 155.2° |
| CAL | CAS | CAA | H13 | 116.2° | 35.3° |
| CAL | CAS | CAO | H14 | 140.7° | 145.0° |
| CAL | CAS | CAO | H15 | 21.4° | 25.0° |
| CAA | CAS | CAL | CAN | 3.5° | 5.8° |
| CAA | CAS | CAL | H10 | 176.5° | 174.2° |
| CAS | CAA | H11 | H12 | 120.0° | 120.0° |
| CAS | CAA | H11 | H13 | 120.0° | 120.1° |
| CAS | CAA | H12 | H13 | 120.0° | 120.0° |
| CAA | CAS | CAO | H14 | 35.8° | 34.9° |
| CAA | CAS | CAO | H15 | 155.2° | 155.0° |
| CAL | CAN | OAR | H8 | 121.3° | 120.0° |
| CAL | CAN | OAR | H9 | 121.3° | 120.0° |
| CAL | CAN | OAR | CAU | 100.8° | 180.0° |
| CAL | CAN | H8 | H9 | 115.9° | 120.0° |
| CAM | CAQ | CBA | H22 | 120.4° | 120.0° |
| CAM | CAQ | CBA | H23 | 120.3° | 120.1° |
| CAM | CAQ | CBA | CAX | 71.8° | 90.0° |
| CAM | CAQ | H22 | H23 | 118.9° | 120.0° |
| CAQ | CBA | CAX | CAZ | 179.9° | 180.0° |
| CAQ | CBA | CAX | OAI | 0.3° | 0.0° |
| CBA | CAQ | CAM | H21 | 48.8° | 57.0° |
| CBA | CAQ | H22 | H23 | 119.0° | 120.0° |
| CAY | CAV | CAC | CAZ | 179.2° | 180.0° |
| CAY | CAV | CAZ | CAX | 1.2° | 0.1° |
| CAY | CAV | CAZ | CAK | 178.8° | 180.0° |
| CAY | CAV | CAC | H26 | 89.6° | 90.0° |
| CAY | CAV | CAC | H27 | 150.4° | 30.1° |
| CAY | CAV | CAC | H28 | 30.4° | 150.0° |
| CBA | CAX | CAZ | CAV | 0.8° | 0.1° |
| CBA | CAX | CAZ | OAI | 179.7° | 180.0° |
| CBA | CAX | CAZ | CAK | 178.5° | 180.0° |
| CAX | CBA | CAQ | H22 | 48.6° | 30.0° |
| CAX | CBA | CAQ | H23 | 167.9° | 149.9° |
| CBA | CAX | OAI | H24 | 176.3° | 90.0° |
| CAN | OAR | CAU | OAG | 15.8° | 0.0° |
| CAN | OAR | CAU | CBB | 165.6° | 180.0° |
| OAR | CAN | H8 | H9 | 115.8° | 120.0° |
| OAR | CAN | CAL | H10 | 62.9° | 45.4° |
| CAC | CAV | CAZ | CAX | 179.6° | 180.0° |
| CAC | CAV | CAZ | CAK | 2.0° | 0.1° |
| CAV | CAC | H26 | H27 | 120.0° | 120.0° |
| CAV | CAC | H26 | H28 | 120.0° | 120.0° |
| CAV | CAC | H27 | H28 | 120.0° | 119.9° |
| CAV | CAZ | CAX | CAK | 177.6° | 179.9° |
| CAV | CAZ | CAX | OAI | 178.9° | 179.9° |
| CAV | CAZ | CAK | OAF | 172.6° | 179.9° |
| CAV | CAZ | CAK | H25 | 7.4° | 0.1° |
| CAZ | CAV | CAC | H26 | 89.6° | 90.0° |
| CAZ | CAV | CAC | H27 | 30.4° | 149.9° |
| CAZ | CAV | CAC | H28 | 150.4° | 30.0° |
| OAR | CAU | OAG | CBB | 178.6° | 180.0° |
| OAR | CAU | CBB | CAE | 68.9° | 180.0° |
| OAR | CAU | CBB | CAD | 167.0° | 60.0° |
| OAR | CAU | CBB | H4 | 48.6° | 60.0° |
| CAU | OAR | CAN | H8 | 20.5° | 60.0° |
| CAU | OAR | CAN | H9 | 137.9° | 60.0° |
| CAX | CAZ | CAK | OAF | 5.1° | 0.0° |
| CAZ | CAX | OAI | H24 | 3.5° | 89.9° |
| CAX | CAZ | CAK | H25 | 175.0° | 180.0° |
| OAI | CAX | CAZ | CAK | 1.3° | 0.0° |
| CAZ | CAK | OAF | H25 | 180.0° | 180.0° |
| OAG | CAU | CBB | CAE | 112.4° | 0.0° |
| OAG | CAU | CBB | CAD | 11.6° | 120.0° |
| OAG | CAU | CBB | H4 | 130.0° | 120.0° |
| CAU | CBB | CAE | CAD | 124.0° | 120.0° |
| CAU | CBB | CAE | H4 | 117.5° | 120.0° |
| CAU | CBB | CAD | H4 | 118.3° | 120.0° |
| CAU | CBB | CAD | H1 | 180.0° | 60.0° |
| CAU | CBB | CAD | H2 | 60.0° | 60.0° |
| CAU | CBB | CAD | H3 | 60.0° | 180.0° |
| CAU | CBB | CAE | H5 | 180.0° | 60.0° |
| CAU | CBB | CAE | H6 | 60.0° | 60.0° |
| CAU | CBB | CAE | H7 | 60.0° | 180.0° |
| CAE | CBB | CAD | H4 | 118.4° | 119.9° |
| CAE | CBB | CAD | H1 | 56.7° | 179.9° |
| CAE | CBB | CAD | H2 | 63.3° | 60.0° |
| CAE | CBB | CAD | H3 | 176.7° | 59.9° |
| CBB | CAE | H5 | H6 | 120.0° | 120.0° |
| CBB | CAE | H5 | H7 | 120.0° | 120.1° |
| CBB | CAE | H6 | H7 | 120.0° | 120.1° |
| CBB | CAD | H1 | H2 | 120.0° | 120.0° |
| CBB | CAD | H1 | H3 | 120.0° | 120.0° |
| CBB | CAD | H2 | H3 | 120.0° | 119.9° |
| CAD | CBB | CAE | H5 | 56.0° | 60.0° |
| CAD | CBB | CAE | H6 | 176.0° | 180.0° |
| CAD | CBB | CAE | H7 | 64.0° | 60.0° |
| H1 | CAD | H2 | H3 | 120.0° | 120.0° |
| H1 | CAD | CBB | H4 | 61.7° | 60.0° |
| H2 | CAD | CBB | H4 | 178.3° | 180.0° |
| H3 | CAD | CBB | H4 | 58.3° | 60.0° |
| H4 | CBB | CAE | H5 | 62.5° | 180.0° |
| H4 | CBB | CAE | H6 | 57.5° | 60.0° |
| H4 | CBB | CAE | H7 | 177.5° | 60.0° |
| H5 | CAE | H6 | H7 | 119.9° | 120.0° |
| H8 | CAN | CAL | H10 | 175.9° | 74.6° |
| H9 | CAN | CAL | H10 | 58.4° | 165.4° |
| H11 | CAA | H12 | H13 | 120.0° | 120.0° |
| H14 | CAO | CAP | H16 | 32.1° | 180.0° |
| H14 | CAO | CAP | H17 | 87.0° | 60.0° |
| H15 | CAO | CAP | H16 | 87.2° | 60.0° |
| H15 | CAO | CAP | H17 | 153.7° | 180.0° |
| H18 | CAB | H19 | H20 | 120.0° | 120.0° |
| H21 | CAM | CAQ | H22 | 71.6° | 63.0° |
| H21 | CAM | CAQ | H23 | 169.1° | 177.1° |
| H26 | CAC | H27 | H28 | 120.0° | 120.0° |
