B9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAG | CAH | sing | 1.37Å | 1.34Å | Aromatic |
| NAG | CAE | sing | 1.38Å | 1.34Å | Aromatic |
| CAT | CAR | sing | 1.53Å | 1.55Å | |
| CAH | CAI | doub | 1.34Å | 1.33Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.35Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.41Å | 1.35Å | Aromatic |
| OAP | CAN | doub | 1.21Å | 1.23Å | |
| CAS | CAR | sing | 1.53Å | 1.53Å | |
| CAR | CAO | sing | 1.53Å | 1.55Å | |
| CAI | CAF | sing | 1.46Å | 1.34Å | Aromatic |
| CAI | CAJ | sing | 1.51Å | 1.54Å | |
| CAC | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAA | doub | 1.40Å | 1.34Å | Aromatic |
| CAN | CAO | sing | 1.51Å | 1.54Å | |
| CAN | NAM | sing | 1.35Å | 1.35Å | |
| CAO | OAQ | sing | 1.43Å | 1.43Å | |
| CAK | CAJ | sing | 1.53Å | 1.55Å | |
| CAK | NAM | sing | 1.46Å | 1.48Å | |
| CAK | CAL | sing | 1.53Å | 1.55Å | |
| CAB | CAA | sing | 1.37Å | 1.39Å | Aromatic |
| CAL | OAU | sing | 1.43Å | 1.45Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAS | H14 | sing | 1.09Å | 1.10Å | |
| CAS | H15 | sing | 1.09Å | 1.10Å | |
| CAT | H16 | sing | 1.09Å | 1.10Å | |
| CAT | H17 | sing | 1.09Å | 1.10Å | |
| CAT | H18 | sing | 1.09Å | 1.10Å | |
| NAG | H19 | sing | 0.97Å | 1.00Å | |
| NAM | H20 | sing | 0.97Å | 1.00Å | |
| OAQ | H21 | sing | 0.97Å | 0.95Å | |
| OAU | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | NAG | CAE | 108.8° | 109.9° |
| NAG | CAH | CAI | 107.3° | 109.9° |
| NAG | CAH | H5 | 126.4° | 125.0° |
| CAH | NAG | H19 | 125.6° | 125.1° |
| NAG | CAE | CAD | 130.6° | 133.5° |
| NAG | CAE | CAF | 107.5° | 107.1° |
| CAE | NAG | H19 | 125.6° | 125.0° |
| CAT | CAR | CAS | 109.6° | 109.5° |
| CAT | CAR | CAO | 111.8° | 109.5° |
| CAT | CAR | H12 | 108.3° | 109.4° |
| CAR | CAT | H16 | 109.5° | 109.5° |
| CAR | CAT | H17 | 109.5° | 109.5° |
| CAR | CAT | H18 | 109.5° | 109.5° |
| CAH | CAI | CAF | 109.1° | 107.0° |
| CAH | CAI | CAJ | 124.5° | 126.5° |
| CAI | CAH | H5 | 126.3° | 125.0° |
| CAE | CAD | CAC | 119.6° | 119.8° |
| CAD | CAE | CAF | 121.9° | 119.4° |
| CAE | CAD | H4 | 120.2° | 120.1° |
| CAD | CAC | CAB | 118.5° | 120.6° |
| CAD | CAC | H3 | 120.8° | 119.7° |
| CAC | CAD | H4 | 120.2° | 120.1° |
| CAE | CAF | CAI | 107.4° | 106.0° |
| CAE | CAF | CAA | 120.5° | 119.9° |
| OAP | CAN | CAO | 120.5° | 120.0° |
| OAP | CAN | NAM | 123.3° | 120.0° |
| CAS | CAR | CAO | 110.2° | 109.5° |
| CAS | CAR | H12 | 108.6° | 109.5° |
| CAR | CAS | H13 | 109.5° | 109.5° |
| CAR | CAS | H14 | 109.5° | 109.5° |
| CAR | CAS | H15 | 109.5° | 109.5° |
| CAR | CAO | CAN | 111.3° | 109.5° |
| CAR | CAO | OAQ | 109.4° | 109.4° |
| CAR | CAO | H11 | 108.3° | 109.5° |
| CAO | CAR | H12 | 108.3° | 109.5° |
| CAF | CAI | CAJ | 126.4° | 126.5° |
| CAI | CAF | CAA | 132.1° | 134.0° |
| CAI | CAJ | CAK | 110.5° | 109.5° |
| CAI | CAJ | H6 | 109.2° | 109.5° |
| CAI | CAJ | H7 | 109.2° | 109.5° |
| CAC | CAB | CAA | 119.4° | 120.6° |
| CAC | CAB | H2 | 120.3° | 119.8° |
| CAB | CAC | H3 | 120.7° | 119.7° |
| CAF | CAA | CAB | 120.2° | 119.7° |
| CAF | CAA | H1 | 119.9° | 120.1° |
| CAO | CAN | NAM | 116.2° | 120.0° |
| CAN | CAO | OAQ | 109.4° | 109.5° |
| CAN | CAO | H11 | 108.4° | 109.5° |
| CAN | NAM | CAK | 121.2° | 120.0° |
| CAN | NAM | H20 | 119.4° | 120.0° |
| OAQ | CAO | H11 | 110.0° | 109.5° |
| CAO | OAQ | H21 | 109.5° | 114.0° |
| CAJ | CAK | NAM | 110.4° | 109.5° |
| CAJ | CAK | CAL | 111.7° | 109.4° |
| CAK | CAJ | H6 | 109.2° | 109.5° |
| CAK | CAJ | H7 | 109.2° | 109.5° |
| CAJ | CAK | H8 | 107.6° | 109.5° |
| NAM | CAK | CAL | 111.2° | 109.5° |
| NAM | CAK | H8 | 108.4° | 109.5° |
| CAK | NAM | H20 | 119.4° | 120.0° |
| CAK | CAL | OAU | 112.4° | 109.5° |
| CAL | CAK | H8 | 107.5° | 109.4° |
| CAK | CAL | H9 | 108.8° | 109.5° |
| CAK | CAL | H10 | 108.7° | 109.5° |
| CAB | CAA | H1 | 119.9° | 120.2° |
| CAA | CAB | H2 | 120.3° | 119.7° |
| OAU | CAL | H9 | 108.7° | 109.4° |
| OAU | CAL | H10 | 108.7° | 109.5° |
| CAL | OAU | H22 | 109.5° | 114.0° |
| H6 | CAJ | H7 | 109.5° | 109.4° |
| H9 | CAL | H10 | 109.5° | 109.4° |
| H13 | CAS | H14 | 109.5° | 109.4° |
| H13 | CAS | H15 | 109.5° | 109.4° |
| H14 | CAS | H15 | 109.5° | 109.5° |
| H16 | CAT | H17 | 109.4° | 109.5° |
| H16 | CAT | H18 | 109.5° | 109.5° |
| H17 | CAT | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | NAG | CAE | H19 | 180.0° | 179.7° |
| NAG | CAH | CAI | H5 | 180.0° | 179.9° |
| CAH | NAG | CAE | CAD | 179.6° | 179.9° |
| CAH | NAG | CAE | CAF | 0.1° | 0.3° |
| NAG | CAH | CAI | CAF | 0.2° | 0.2° |
| NAG | CAH | CAI | CAJ | 179.2° | 180.0° |
| CAE | NAG | CAH | CAI | 0.0° | 0.3° |
| NAG | CAE | CAD | CAF | 179.7° | 179.8° |
| NAG | CAE | CAD | CAC | 179.8° | 180.0° |
| NAG | CAE | CAF | CAI | 0.3° | 0.2° |
| NAG | CAE | CAF | CAA | 179.8° | 179.7° |
| NAG | CAE | CAD | H4 | 0.2° | 0.2° |
| CAE | NAG | CAH | H5 | 179.9° | 179.9° |
| CAT | CAR | CAS | CAO | 123.4° | 120.0° |
| CAT | CAR | CAS | H12 | 118.2° | 120.0° |
| CAT | CAR | CAO | H12 | 119.3° | 120.0° |
| CAT | CAR | CAO | CAN | 67.0° | 65.2° |
| CAT | CAR | CAO | OAQ | 172.0° | 54.9° |
| CAT | CAR | CAO | H11 | 52.1° | 174.8° |
| CAT | CAR | CAS | H13 | 180.0° | 55.3° |
| CAT | CAR | CAS | H14 | 60.0° | 175.3° |
| CAT | CAR | CAS | H15 | 60.0° | 64.7° |
| CAR | CAT | H16 | H17 | 120.0° | 120.0° |
| CAR | CAT | H16 | H18 | 120.0° | 120.0° |
| CAR | CAT | H17 | H18 | 120.0° | 120.0° |
| CAH | CAI | CAF | CAE | 0.3° | 0.0° |
| CAH | CAI | CAF | CAJ | 179.0° | 179.9° |
| CAH | CAI | CAF | CAA | 179.7° | 179.4° |
| CAH | CAI | CAJ | CAK | 33.3° | 95.0° |
| CAH | CAI | CAJ | H6 | 86.8° | 25.0° |
| CAH | CAI | CAJ | H7 | 153.5° | 145.0° |
| CAI | CAH | NAG | H19 | 180.0° | 180.0° |
| CAE | CAD | CAC | H4 | 180.0° | 179.8° |
| CAD | CAE | CAF | CAI | 179.5° | 180.0° |
| CAE | CAD | CAC | CAB | 0.0° | 0.0° |
| CAD | CAE | CAF | CAA | 0.0° | 0.5° |
| CAE | CAD | CAC | H3 | 180.0° | 180.0° |
| CAD | CAE | NAG | H19 | 0.4° | 0.2° |
| CAC | CAD | CAE | CAF | 0.1° | 0.2° |
| CAD | CAC | CAB | H3 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.1° |
| CAD | CAC | CAB | H2 | 179.9° | 180.0° |
| CAE | CAF | CAI | CAA | 179.5° | 179.4° |
| CAE | CAF | CAI | CAJ | 179.3° | 179.8° |
| CAE | CAF | CAA | CAB | 0.1° | 0.5° |
| CAE | CAF | CAA | H1 | 180.0° | 179.8° |
| CAF | CAE | CAD | H4 | 179.9° | 180.0° |
| CAF | CAE | NAG | H19 | 179.8° | 180.0° |
| OAP | CAN | CAO | CAR | 68.0° | 114.0° |
| OAP | CAN | CAO | NAM | 178.8° | 180.0° |
| OAP | CAN | CAO | OAQ | 171.0° | 6.0° |
| OAP | CAN | NAM | CAK | 2.9° | 5.0° |
| OAP | CAN | CAO | H11 | 51.0° | 126.0° |
| OAP | CAN | NAM | H20 | 177.2° | 175.0° |
| CAS | CAR | CAO | H12 | 118.6° | 120.0° |
| CAS | CAR | CAO | CAN | 55.1° | 174.8° |
| CAS | CAR | CAO | OAQ | 65.9° | 65.2° |
| CAS | CAR | CAO | H11 | 174.2° | 54.8° |
| CAR | CAS | H13 | H14 | 120.0° | 120.0° |
| CAR | CAS | H13 | H15 | 120.0° | 120.0° |
| CAR | CAS | H14 | H15 | 120.0° | 120.1° |
| CAS | CAR | CAT | H16 | 180.0° | 180.0° |
| CAS | CAR | CAT | H17 | 60.0° | 60.0° |
| CAS | CAR | CAT | H18 | 60.0° | 60.0° |
| CAR | CAO | CAN | OAQ | 121.0° | 120.0° |
| CAR | CAO | CAN | H11 | 119.0° | 120.0° |
| CAR | CAO | CAN | NAM | 113.2° | 66.0° |
| CAR | CAO | OAQ | H11 | 118.9° | 119.9° |
| CAO | CAR | CAS | H13 | 56.6° | 175.3° |
| CAO | CAR | CAS | H14 | 63.4° | 64.7° |
| CAO | CAR | CAS | H15 | 176.6° | 55.3° |
| CAO | CAR | CAT | H16 | 57.6° | 60.0° |
| CAO | CAR | CAT | H17 | 177.5° | 180.0° |
| CAO | CAR | CAT | H18 | 62.5° | 60.0° |
| CAR | CAO | OAQ | H21 | 180.0° | 60.1° |
| CAF | CAI | CAJ | CAK | 145.5° | 84.8° |
| CAI | CAF | CAA | CAB | 179.5° | 179.8° |
| CAI | CAF | CAA | H1 | 0.6° | 0.5° |
| CAF | CAI | CAH | H5 | 179.8° | 180.0° |
| CAF | CAI | CAJ | H6 | 94.3° | 155.2° |
| CAF | CAI | CAJ | H7 | 25.4° | 35.2° |
| CAJ | CAI | CAF | CAA | 1.3° | 0.5° |
| CAI | CAJ | CAK | H6 | 120.1° | 120.0° |
| CAI | CAJ | CAK | H7 | 120.1° | 120.0° |
| CAI | CAJ | CAK | NAM | 65.2° | 65.0° |
| CAI | CAJ | CAK | CAL | 170.6° | 175.0° |
| CAJ | CAI | CAH | H5 | 0.8° | 0.1° |
| CAI | CAJ | H6 | H7 | 119.5° | 120.0° |
| CAI | CAJ | CAK | H8 | 52.9° | 55.0° |
| CAC | CAB | CAA | CAF | 0.1° | 0.3° |
| CAC | CAB | CAA | H2 | 180.0° | 180.0° |
| CAC | CAB | CAA | H1 | 179.9° | 180.0° |
| CAB | CAC | CAD | H4 | 180.0° | 179.8° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAF | CAA | CAB | H2 | 179.9° | 179.7° |
| CAN | CAO | OAQ | H11 | 119.0° | 120.0° |
| CAO | CAN | NAM | CAK | 178.4° | 175.0° |
| CAN | CAO | CAR | H12 | 173.7° | 54.8° |
| CAO | CAN | NAM | H20 | 1.6° | 5.0° |
| CAN | CAO | OAQ | H21 | 57.9° | 59.9° |
| NAM | CAN | CAO | OAQ | 7.8° | 174.0° |
| CAN | NAM | CAK | CAJ | 127.8° | 155.0° |
| CAN | NAM | CAK | H20 | 180.0° | 179.9° |
| CAN | NAM | CAK | CAL | 107.7° | 85.0° |
| CAN | NAM | CAK | H8 | 10.3° | 35.0° |
| NAM | CAN | CAO | H11 | 127.8° | 54.0° |
| OAQ | CAO | CAR | H12 | 52.7° | 174.8° |
| CAJ | CAK | NAM | CAL | 124.5° | 120.0° |
| CAJ | CAK | NAM | H8 | 117.6° | 120.1° |
| CAJ | CAK | CAL | H8 | 117.8° | 120.0° |
| CAJ | CAK | CAL | OAU | 65.0° | 55.0° |
| CAK | CAJ | H6 | H7 | 119.5° | 120.0° |
| CAJ | CAK | CAL | H9 | 174.6° | 175.0° |
| CAJ | CAK | CAL | H10 | 55.4° | 65.0° |
| CAJ | CAK | NAM | H20 | 52.2° | 24.9° |
| NAM | CAK | CAL | H8 | 118.5° | 120.0° |
| NAM | CAK | CAL | OAU | 58.7° | 65.0° |
| NAM | CAK | CAJ | H6 | 174.7° | 175.0° |
| NAM | CAK | CAJ | H7 | 55.0° | 55.0° |
| NAM | CAK | CAL | H9 | 61.7° | 55.0° |
| NAM | CAK | CAL | H10 | 179.2° | 175.0° |
| CAK | CAL | OAU | H9 | 120.4° | 120.0° |
| CAK | CAL | OAU | H10 | 120.4° | 120.1° |
| CAL | CAK | CAJ | H6 | 50.5° | 55.0° |
| CAL | CAK | CAJ | H7 | 69.2° | 65.0° |
| CAK | CAL | H9 | H10 | 118.7° | 120.0° |
| CAL | CAK | NAM | H20 | 72.3° | 95.0° |
| CAK | CAL | OAU | H22 | 180.0° | 180.0° |
| CAA | CAB | CAC | H3 | 179.9° | 180.0° |
| OAU | CAL | CAK | H8 | 177.2° | 175.0° |
| OAU | CAL | H9 | H10 | 118.7° | 120.0° |
| H1 | CAA | CAB | H2 | 0.1° | 0.0° |
| H2 | CAB | CAC | H3 | 0.1° | 0.0° |
| H3 | CAC | CAD | H4 | 0.0° | 0.2° |
| H5 | CAH | NAG | H19 | 0.0° | 0.2° |
| H6 | CAJ | CAK | H8 | 67.3° | 65.0° |
| H7 | CAJ | CAK | H8 | 173.0° | 175.0° |
| H8 | CAK | CAL | H9 | 56.8° | 65.0° |
| H8 | CAK | CAL | H10 | 62.4° | 55.0° |
| H8 | CAK | NAM | H20 | 169.7° | 145.0° |
| H9 | CAL | OAU | H22 | 59.6° | 60.0° |
| H10 | CAL | OAU | H22 | 59.6° | 59.9° |
| H11 | CAO | CAR | H12 | 67.2° | 65.2° |
| H11 | CAO | OAQ | H21 | 61.2° | 179.9° |
| H12 | CAR | CAS | H13 | 61.8° | 64.7° |
| H12 | CAR | CAS | H14 | 178.2° | 55.3° |
| H12 | CAR | CAS | H15 | 58.2° | 175.3° |
| H12 | CAR | CAT | H16 | 61.7° | 60.0° |
| H12 | CAR | CAT | H17 | 58.3° | 60.0° |
| H12 | CAR | CAT | H18 | 178.3° | 180.0° |
| H13 | CAS | H14 | H15 | 120.0° | 119.9° |
| H16 | CAT | H17 | H18 | 120.0° | 120.0° |
