XBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAN | CAK | sing | 1.36Å | 1.35Å | |
| CBB | OAZ | sing | 1.45Å | 1.46Å | |
| CAK | CAJ | doub | 1.39Å | 1.37Å | Aromatic |
| CAK | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.42Å | Aromatic |
| OAY | CAX | doub | 1.21Å | 1.24Å | |
| OAZ | CAX | sing | 1.34Å | 1.38Å | |
| CAX | CAB | sing | 1.51Å | 1.45Å | |
| CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAH | sing | 1.38Å | 1.42Å | Aromatic |
| CAH | CAF | sing | 1.51Å | 1.43Å | |
| OAC | CAB | sing | 1.43Å | 1.46Å | |
| OAC | CAD | sing | 1.35Å | 1.34Å | |
| CAB | CAF | sing | 1.53Å | 1.59Å | |
| CAB | CAA | sing | 1.51Å | 1.50Å | |
| CAD | OAP | doub | 1.22Å | 1.24Å | |
| CAD | CAE | sing | 1.46Å | 1.34Å | |
| CAA | CAE | doub | 1.35Å | 1.38Å | |
| CAA | CAQ | sing | 1.47Å | 1.41Å | |
| CAV | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAQ | sing | 1.40Å | 1.42Å | Aromatic |
| CAE | OAO | sing | 1.36Å | 1.39Å | |
| CAU | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | doub | 1.40Å | 1.42Å | Aromatic |
| CAT | OAW | sing | 1.36Å | 1.34Å | |
| CAT | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.41Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| OAN | H3 | sing | 0.97Å | 0.95Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CBB | H8 | sing | 1.09Å | 1.10Å | |
| CBB | H9 | sing | 1.09Å | 1.10Å | |
| CBB | H10 | sing | 1.09Å | 1.10Å | |
| OAO | H11 | sing | 0.97Å | 0.95Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| OAW | H14 | sing | 0.97Å | 0.95Å | |
| CAU | H15 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAN | CAK | CAJ | 116.0° | 120.0° |
| OAN | CAK | CAL | 125.4° | 120.1° |
| CAK | OAN | H3 | 109.5° | 114.0° |
| CBB | OAZ | CAX | 114.8° | 117.0° |
| OAZ | CBB | H8 | 109.5° | 109.5° |
| OAZ | CBB | H9 | 109.5° | 109.5° |
| OAZ | CBB | H10 | 109.4° | 109.5° |
| CAJ | CAK | CAL | 118.6° | 119.9° |
| CAK | CAJ | CAI | 120.4° | 119.9° |
| CAK | CAJ | H2 | 119.8° | 120.1° |
| CAK | CAL | CAM | 121.2° | 119.9° |
| CAK | CAL | H4 | 119.4° | 120.0° |
| CAJ | CAI | CAH | 123.2° | 120.0° |
| CAJ | CAI | H1 | 118.4° | 120.0° |
| CAI | CAJ | H2 | 119.8° | 120.0° |
| CAL | CAM | CAH | 120.3° | 120.1° |
| CAM | CAL | H4 | 119.4° | 120.1° |
| CAL | CAM | H5 | 119.8° | 120.0° |
| OAY | CAX | OAZ | 121.9° | 120.0° |
| OAY | CAX | CAB | 119.5° | 120.0° |
| OAZ | CAX | CAB | 118.6° | 120.0° |
| CAX | CAB | OAC | 105.6° | 110.1° |
| CAX | CAB | CAF | 118.1° | 110.0° |
| CAX | CAB | CAA | 111.2° | 110.1° |
| CAI | CAH | CAM | 116.1° | 120.1° |
| CAI | CAH | CAF | 116.4° | 119.9° |
| CAH | CAI | H1 | 118.4° | 120.0° |
| CAM | CAH | CAF | 127.4° | 120.0° |
| CAH | CAM | H5 | 119.8° | 120.0° |
| CAH | CAF | CAB | 115.6° | 109.5° |
| CAH | CAF | H6 | 107.9° | 109.4° |
| CAH | CAF | H7 | 107.9° | 109.5° |
| CAB | OAC | CAD | 106.3° | 108.4° |
| OAC | CAB | CAF | 103.4° | 110.1° |
| OAC | CAB | CAA | 104.5° | 106.5° |
| OAC | CAD | OAP | 122.6° | 125.0° |
| OAC | CAD | CAE | 114.1° | 110.0° |
| CAF | CAB | CAA | 112.5° | 110.1° |
| CAB | CAF | H6 | 107.9° | 109.5° |
| CAB | CAF | H7 | 107.9° | 109.5° |
| CAB | CAA | CAE | 105.8° | 106.5° |
| CAB | CAA | CAQ | 129.1° | 126.8° |
| OAP | CAD | CAE | 123.3° | 125.0° |
| CAD | CAE | CAA | 109.0° | 108.7° |
| CAD | CAE | OAO | 118.2° | 125.7° |
| CAE | CAA | CAQ | 124.4° | 126.7° |
| CAA | CAE | OAO | 132.5° | 125.7° |
| CAA | CAQ | CAV | 123.1° | 120.1° |
| CAA | CAQ | CAR | 123.5° | 120.1° |
| CAU | CAV | CAQ | 124.8° | 119.9° |
| CAV | CAU | CAT | 119.6° | 120.1° |
| CAV | CAU | H15 | 120.2° | 120.0° |
| CAU | CAV | H16 | 117.6° | 120.0° |
| CAV | CAQ | CAR | 113.3° | 119.8° |
| CAQ | CAV | H16 | 117.6° | 120.1° |
| CAE | OAO | H11 | 109.5° | 114.0° |
| CAU | CAT | OAW | 119.4° | 119.9° |
| CAU | CAT | CAS | 118.6° | 120.2° |
| CAT | CAU | H15 | 120.2° | 119.9° |
| CAQ | CAR | CAS | 123.2° | 119.8° |
| CAQ | CAR | H12 | 118.4° | 120.1° |
| OAW | CAT | CAS | 122.0° | 119.8° |
| CAT | OAW | H14 | 109.5° | 114.0° |
| CAT | CAS | CAR | 120.5° | 120.1° |
| CAT | CAS | H13 | 119.7° | 120.0° |
| CAS | CAR | H12 | 118.4° | 120.1° |
| CAR | CAS | H13 | 119.7° | 119.9° |
| H6 | CAF | H7 | 109.5° | 109.5° |
| H8 | CBB | H9 | 109.5° | 109.5° |
| H8 | CBB | H10 | 109.5° | 109.5° |
| H9 | CBB | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAN | CAK | CAJ | CAL | 179.8° | 179.9° |
| OAN | CAK | CAJ | CAI | 179.0° | 180.0° |
| OAN | CAK | CAL | CAM | 179.9° | 180.0° |
| OAN | CAK | CAJ | H2 | 1.0° | 0.1° |
| OAN | CAK | CAL | H4 | 0.1° | 0.0° |
| CBB | OAZ | CAX | OAY | 14.9° | 0.1° |
| CBB | OAZ | CAX | CAB | 164.4° | 180.0° |
| OAZ | CBB | H8 | H9 | 120.0° | 120.0° |
| OAZ | CBB | H8 | H10 | 120.0° | 120.0° |
| OAZ | CBB | H9 | H10 | 120.0° | 120.0° |
| CAK | CAJ | CAI | H2 | 180.0° | 179.9° |
| CAJ | CAK | CAL | CAM | 0.2° | 0.0° |
| CAK | CAJ | CAI | CAH | 2.8° | 0.0° |
| CAK | CAJ | CAI | H1 | 177.2° | 179.7° |
| CAJ | CAK | OAN | H3 | 180.0° | 90.0° |
| CAJ | CAK | CAL | H4 | 179.8° | 180.0° |
| CAL | CAK | CAJ | CAI | 1.2° | 0.1° |
| CAK | CAL | CAM | H4 | 180.0° | 180.0° |
| CAK | CAL | CAM | CAH | 0.6° | 0.0° |
| CAL | CAK | CAJ | H2 | 178.8° | 179.9° |
| CAL | CAK | OAN | H3 | 0.3° | 90.0° |
| CAK | CAL | CAM | H5 | 179.4° | 179.9° |
| CAJ | CAI | CAH | H1 | 180.0° | 179.7° |
| CAJ | CAI | CAH | CAM | 3.1° | 0.0° |
| CAJ | CAI | CAH | CAF | 178.4° | 179.7° |
| CAL | CAM | CAH | CAI | 2.0° | 0.0° |
| CAL | CAM | CAH | H5 | 180.0° | 179.9° |
| CAL | CAM | CAH | CAF | 179.7° | 179.7° |
| OAY | CAX | OAZ | CAB | 179.2° | 180.0° |
| OAY | CAX | CAB | OAC | 44.9° | 146.4° |
| OAY | CAX | CAB | CAF | 159.8° | 25.0° |
| OAY | CAX | CAB | CAA | 67.9° | 96.5° |
| OAZ | CAX | CAB | OAC | 134.4° | 33.5° |
| OAZ | CAX | CAB | CAF | 19.5° | 155.0° |
| OAZ | CAX | CAB | CAA | 112.8° | 83.6° |
| CAX | OAZ | CBB | H8 | 180.0° | 179.9° |
| CAX | OAZ | CBB | H9 | 60.0° | 60.0° |
| CAX | OAZ | CBB | H10 | 60.0° | 60.0° |
| CAX | CAB | CAF | CAH | 54.5° | 53.6° |
| CAX | CAB | OAC | CAF | 124.7° | 121.5° |
| CAX | CAB | OAC | CAA | 117.5° | 119.3° |
| CAX | CAB | OAC | CAD | 113.5° | 119.3° |
| CAX | CAB | CAF | CAA | 131.7° | 121.5° |
| CAX | CAB | CAA | CAE | 108.4° | 119.3° |
| CAX | CAB | CAA | CAQ | 61.8° | 60.7° |
| CAX | CAB | CAF | H6 | 175.4° | 173.5° |
| CAX | CAB | CAF | H7 | 66.4° | 66.5° |
| CAI | CAH | CAM | CAF | 178.4° | 179.7° |
| CAI | CAH | CAF | CAB | 112.4° | 90.0° |
| CAH | CAI | CAJ | H2 | 177.2° | 179.9° |
| CAI | CAH | CAM | H5 | 178.0° | 179.9° |
| CAI | CAH | CAF | H6 | 126.7° | 150.0° |
| CAI | CAH | CAF | H7 | 8.4° | 30.0° |
| CAM | CAH | CAF | CAB | 69.2° | 90.3° |
| CAM | CAH | CAI | H1 | 176.9° | 179.7° |
| CAH | CAM | CAL | H4 | 179.4° | 180.0° |
| CAM | CAH | CAF | H6 | 51.7° | 29.7° |
| CAM | CAH | CAF | H7 | 169.9° | 149.7° |
| CAH | CAF | CAB | OAC | 61.7° | 68.0° |
| CAH | CAF | CAB | H6 | 120.9° | 119.9° |
| CAH | CAF | CAB | H7 | 120.9° | 120.0° |
| CAH | CAF | CAB | CAA | 173.8° | 175.0° |
| CAF | CAH | CAI | H1 | 1.7° | 0.0° |
| CAF | CAH | CAM | H5 | 0.3° | 0.4° |
| CAH | CAF | H6 | H7 | 117.2° | 120.0° |
| OAC | CAB | CAF | CAA | 112.1° | 117.0° |
| CAB | OAC | CAD | OAP | 178.9° | 180.0° |
| CAB | OAC | CAD | CAE | 1.4° | 0.0° |
| OAC | CAB | CAA | CAE | 5.1° | 0.0° |
| OAC | CAB | CAA | CAQ | 175.3° | 180.0° |
| OAC | CAB | CAF | H6 | 59.2° | 52.0° |
| OAC | CAB | CAF | H7 | 177.4° | 172.0° |
| CAD | OAC | CAB | CAF | 121.8° | 119.3° |
| CAD | OAC | CAB | CAA | 4.0° | 0.0° |
| OAC | CAD | OAP | CAE | 179.6° | 180.0° |
| OAC | CAD | CAE | CAA | 2.1° | 0.0° |
| OAC | CAD | CAE | OAO | 177.3° | 179.9° |
| CAF | CAB | CAA | CAE | 116.6° | 119.2° |
| CAF | CAB | CAA | CAQ | 73.3° | 60.7° |
| CAB | CAF | H6 | H7 | 117.2° | 120.0° |
| CAB | CAA | CAE | CAD | 4.5° | 0.0° |
| CAB | CAA | CAE | CAQ | 170.8° | 180.0° |
| CAB | CAA | CAQ | CAV | 10.6° | 64.7° |
| CAB | CAA | CAE | OAO | 178.8° | 179.9° |
| CAB | CAA | CAQ | CAR | 173.9° | 115.0° |
| CAA | CAB | CAF | H6 | 52.9° | 65.1° |
| CAA | CAB | CAF | H7 | 65.3° | 55.0° |
| OAP | CAD | CAE | CAA | 177.6° | 180.0° |
| OAP | CAD | CAE | OAO | 2.4° | 0.0° |
| CAD | CAE | CAA | OAO | 174.3° | 179.9° |
| CAD | CAE | CAA | CAQ | 175.3° | 180.0° |
| CAD | CAE | OAO | H11 | 1.1° | 0.1° |
| CAE | CAA | CAQ | CAV | 157.9° | 115.3° |
| CAE | CAA | CAQ | CAR | 17.5° | 65.0° |
| CAA | CAE | OAO | H11 | 174.9° | 180.0° |
| CAA | CAQ | CAV | CAU | 176.5° | 179.7° |
| CAA | CAQ | CAV | CAR | 175.9° | 179.7° |
| CAQ | CAA | CAE | OAO | 10.5° | 0.0° |
| CAA | CAQ | CAR | CAS | 176.3° | 180.0° |
| CAA | CAQ | CAR | H12 | 3.7° | 0.0° |
| CAA | CAQ | CAV | H16 | 3.5° | 0.2° |
| CAU | CAV | CAQ | H16 | 180.0° | 179.4° |
| CAV | CAU | CAT | H15 | 180.0° | 179.6° |
| CAU | CAV | CAQ | CAR | 0.6° | 0.6° |
| CAV | CAU | CAT | OAW | 179.9° | 179.7° |
| CAV | CAU | CAT | CAS | 0.5° | 0.3° |
| CAQ | CAV | CAU | CAT | 0.2° | 0.6° |
| CAV | CAQ | CAR | CAS | 0.5° | 0.3° |
| CAV | CAQ | CAR | H12 | 179.5° | 179.7° |
| CAQ | CAV | CAU | H15 | 179.8° | 179.8° |
| CAU | CAT | OAW | CAS | 179.6° | 180.0° |
| CAU | CAT | CAS | CAR | 0.6° | 0.0° |
| CAU | CAT | CAS | H13 | 179.4° | 180.0° |
| CAU | CAT | OAW | H14 | 180.0° | 89.9° |
| CAT | CAU | CAV | H16 | 179.8° | 179.9° |
| CAQ | CAR | CAS | CAT | 0.1° | 0.0° |
| CAQ | CAR | CAS | H12 | 180.0° | 180.0° |
| CAQ | CAR | CAS | H13 | 179.9° | 180.0° |
| CAR | CAQ | CAV | H16 | 179.4° | 180.0° |
| OAW | CAT | CAS | CAR | 179.8° | 180.0° |
| OAW | CAT | CAS | H13 | 0.2° | 0.0° |
| OAW | CAT | CAU | H15 | 0.1° | 0.1° |
| CAT | CAS | CAR | H13 | 180.0° | 180.0° |
| CAT | CAS | CAR | H12 | 179.9° | 180.0° |
| CAS | CAT | OAW | H14 | 0.4° | 90.1° |
| CAS | CAT | CAU | H15 | 179.5° | 180.0° |
| H1 | CAI | CAJ | H2 | 2.8° | 0.4° |
| H4 | CAL | CAM | H5 | 0.6° | 0.1° |
| H8 | CBB | H9 | H10 | 120.0° | 120.0° |
| H12 | CAR | CAS | H13 | 0.1° | 0.0° |
| H15 | CAU | CAV | H16 | 0.2° | 0.3° |
