9XY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBC | NBB | sing | 1.47Å | 1.52Å | |
| NBB | CBA | sing | 1.47Å | 1.52Å | |
| CBA | CAZ | sing | 1.53Å | 1.54Å | |
| CAZ | OAY | sing | 1.43Å | 1.44Å | |
| OAY | CAN | sing | 1.36Å | 1.35Å | |
| CAM | CAN | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAI | doub | 1.40Å | 1.40Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAP | sing | 1.40Å | 1.43Å | Aromatic |
| CAI | CAH | sing | 1.48Å | 1.44Å | |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| OAG | CAB | sing | 1.36Å | 1.36Å | |
| CAD | CAE | sing | 1.40Å | 1.42Å | Aromatic |
| CAU | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAA | doub | 1.39Å | 1.38Å | Aromatic |
| CAT | CAR | sing | 1.40Å | 1.43Å | Aromatic |
| CAE | CAH | sing | 1.48Å | 1.41Å | |
| CAE | CAF | doub | 1.40Å | 1.43Å | Aromatic |
| CAH | CAJ | doub | 1.36Å | 1.49Å | |
| CAA | CAF | sing | 1.38Å | 1.43Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAJ | sing | 1.47Å | 1.39Å | |
| CAR | CAX | doub | 1.40Å | 1.35Å | Aromatic |
| CAJ | CAQ | sing | 1.51Å | 1.54Å | |
| CAW | CAX | sing | 1.38Å | 1.37Å | Aromatic |
| CAQ | CAS | sing | 1.53Å | 1.52Å | |
| CBC | H1 | sing | 1.09Å | 1.10Å | |
| CBC | H2 | sing | 1.09Å | 1.10Å | |
| CBC | H3 | sing | 1.09Å | 1.10Å | |
| NBB | H4 | sing | 1.01Å | 1.00Å | |
| CBA | H6 | sing | 1.09Å | 1.10Å | |
| CBA | H7 | sing | 1.09Å | 1.10Å | |
| CAZ | H8 | sing | 1.09Å | 1.10Å | |
| CAZ | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAO | H12 | sing | 1.08Å | 1.08Å | |
| CAP | H13 | sing | 1.08Å | 1.08Å | |
| CAD | H14 | sing | 1.08Å | 1.08Å | |
| CAC | H15 | sing | 1.08Å | 1.08Å | |
| OAG | H16 | sing | 0.97Å | 0.95Å | |
| CAA | H17 | sing | 1.08Å | 1.08Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å | |
| CAQ | H19 | sing | 1.09Å | 1.10Å | |
| CAQ | H20 | sing | 1.09Å | 1.10Å | |
| CAS | H21 | sing | 1.09Å | 1.10Å | |
| CAS | H22 | sing | 1.09Å | 1.10Å | |
| CAS | H23 | sing | 1.09Å | 1.10Å | |
| CAT | H24 | sing | 1.08Å | 1.08Å | |
| CAU | H25 | sing | 1.08Å | 1.08Å | |
| CAV | H26 | sing | 1.08Å | 1.08Å | |
| CAW | H27 | sing | 1.08Å | 1.08Å | |
| CAX | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBC | NBB | CBA | 108.3° | 111.0° |
| NBB | CBC | H1 | 109.5° | 109.5° |
| NBB | CBC | H2 | 109.5° | 109.5° |
| NBB | CBC | H3 | 109.5° | 109.5° |
| CBC | NBB | H4 | 109.8° | 111.0° |
| NBB | CBA | CAZ | 110.8° | 109.5° |
| CBA | NBB | H4 | 109.7° | 111.0° |
| NBB | CBA | H6 | 109.1° | 109.5° |
| NBB | CBA | H7 | 109.1° | 109.5° |
| CBA | CAZ | OAY | 108.6° | 109.5° |
| CAZ | CBA | H6 | 109.1° | 109.4° |
| CAZ | CBA | H7 | 109.1° | 109.5° |
| CBA | CAZ | H8 | 109.7° | 109.5° |
| CBA | CAZ | H9 | 109.7° | 109.4° |
| CAZ | OAY | CAN | 121.1° | 117.0° |
| OAY | CAZ | H8 | 109.7° | 109.5° |
| OAY | CAZ | H9 | 109.7° | 109.5° |
| OAY | CAN | CAM | 121.5° | 119.9° |
| OAY | CAN | CAO | 117.4° | 119.9° |
| CAN | CAM | CAL | 119.3° | 120.1° |
| CAM | CAN | CAO | 121.1° | 120.1° |
| CAN | CAM | H10 | 120.3° | 119.9° |
| CAM | CAL | CAI | 122.3° | 119.9° |
| CAL | CAM | H10 | 120.4° | 119.9° |
| CAM | CAL | H11 | 118.8° | 120.1° |
| CAN | CAO | CAP | 118.6° | 120.1° |
| CAN | CAO | H12 | 120.7° | 119.9° |
| CAL | CAI | CAP | 114.5° | 119.8° |
| CAL | CAI | CAH | 121.1° | 120.1° |
| CAI | CAL | H11 | 118.8° | 120.0° |
| CAO | CAP | CAI | 122.5° | 119.9° |
| CAP | CAO | H12 | 120.7° | 120.0° |
| CAO | CAP | H13 | 118.7° | 120.0° |
| CAP | CAI | CAH | 121.7° | 120.1° |
| CAI | CAP | H13 | 118.7° | 120.1° |
| CAI | CAH | CAE | 113.4° | 120.0° |
| CAI | CAH | CAJ | 119.8° | 120.0° |
| CAD | CAC | CAB | 123.1° | 120.1° |
| CAC | CAD | CAE | 118.1° | 119.9° |
| CAC | CAD | H14 | 121.0° | 120.1° |
| CAD | CAC | H15 | 118.5° | 120.0° |
| CAC | CAB | OAG | 122.3° | 119.9° |
| CAC | CAB | CAA | 120.2° | 120.2° |
| CAB | CAC | H15 | 118.5° | 119.9° |
| OAG | CAB | CAA | 117.3° | 119.9° |
| CAB | OAG | H16 | 109.5° | 114.0° |
| CAD | CAE | CAH | 121.1° | 120.1° |
| CAD | CAE | CAF | 117.7° | 119.8° |
| CAE | CAD | H14 | 120.9° | 120.0° |
| CAT | CAU | CAV | 116.9° | 120.2° |
| CAU | CAT | CAR | 124.0° | 119.8° |
| CAU | CAT | H24 | 118.0° | 120.1° |
| CAT | CAU | H25 | 121.6° | 119.9° |
| CAU | CAV | CAW | 118.9° | 120.4° |
| CAV | CAU | H25 | 121.6° | 119.9° |
| CAU | CAV | H26 | 120.6° | 119.8° |
| CAB | CAA | CAF | 117.5° | 120.1° |
| CAB | CAA | H17 | 121.2° | 120.0° |
| CAT | CAR | CAJ | 113.5° | 120.2° |
| CAT | CAR | CAX | 113.6° | 119.7° |
| CAR | CAT | H24 | 118.0° | 120.1° |
| CAH | CAE | CAF | 120.8° | 120.1° |
| CAE | CAH | CAJ | 126.9° | 120.0° |
| CAE | CAF | CAA | 122.7° | 119.9° |
| CAE | CAF | H18 | 118.7° | 120.0° |
| CAH | CAJ | CAR | 118.5° | 120.0° |
| CAH | CAJ | CAQ | 121.7° | 120.0° |
| CAF | CAA | H17 | 121.2° | 120.0° |
| CAA | CAF | H18 | 118.7° | 120.0° |
| CAV | CAW | CAX | 120.0° | 120.1° |
| CAW | CAV | H26 | 120.5° | 119.8° |
| CAV | CAW | H27 | 120.0° | 120.0° |
| CAJ | CAR | CAX | 126.8° | 120.2° |
| CAR | CAJ | CAQ | 119.1° | 120.0° |
| CAR | CAX | CAW | 123.7° | 119.8° |
| CAR | CAX | H28 | 118.2° | 120.1° |
| CAJ | CAQ | CAS | 108.4° | 109.5° |
| CAJ | CAQ | H19 | 109.8° | 109.4° |
| CAJ | CAQ | H20 | 109.8° | 109.5° |
| CAX | CAW | H27 | 120.0° | 119.9° |
| CAW | CAX | H28 | 118.1° | 120.0° |
| CAS | CAQ | H19 | 109.7° | 109.5° |
| CAS | CAQ | H20 | 109.7° | 109.5° |
| CAQ | CAS | H21 | 109.5° | 109.4° |
| CAQ | CAS | H22 | 109.5° | 109.4° |
| CAQ | CAS | H23 | 109.5° | 109.5° |
| H1 | CBC | H2 | 109.5° | 109.5° |
| H1 | CBC | H3 | 109.5° | 109.5° |
| H2 | CBC | H3 | 109.4° | 109.4° |
| H6 | CBA | H7 | 109.5° | 109.5° |
| H8 | CAZ | H9 | 109.4° | 109.5° |
| H19 | CAQ | H20 | 109.5° | 109.5° |
| H21 | CAS | H22 | 109.5° | 109.4° |
| H21 | CAS | H23 | 109.4° | 109.5° |
| H22 | CAS | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBC | NBB | CBA | H4 | 119.8° | 124.0° |
| CBC | NBB | CBA | CAZ | 61.5° | 180.0° |
| NBB | CBC | H1 | H2 | 120.0° | 120.0° |
| NBB | CBC | H1 | H3 | 120.0° | 120.0° |
| NBB | CBC | H2 | H3 | 120.0° | 120.0° |
| CBC | NBB | CBA | H6 | 58.7° | 60.0° |
| CBC | NBB | CBA | H7 | 178.3° | 60.0° |
| NBB | CBA | CAZ | H6 | 120.2° | 120.0° |
| NBB | CBA | CAZ | H7 | 120.2° | 120.1° |
| NBB | CBA | CAZ | OAY | 172.5° | 64.9° |
| CBA | NBB | CBC | H1 | 180.0° | 60.0° |
| CBA | NBB | CBC | H2 | 60.0° | 180.0° |
| CBA | NBB | CBC | H3 | 60.0° | 60.0° |
| NBB | CBA | H6 | H7 | 119.4° | 120.1° |
| NBB | CBA | CAZ | H8 | 52.6° | 175.0° |
| NBB | CBA | CAZ | H9 | 67.6° | 55.0° |
| CBA | CAZ | OAY | H8 | 119.9° | 120.0° |
| CBA | CAZ | OAY | H9 | 119.9° | 119.9° |
| CBA | CAZ | OAY | CAN | 126.6° | 180.0° |
| CAZ | CBA | NBB | H4 | 178.6° | 56.0° |
| CAZ | CBA | H6 | H7 | 119.4° | 119.9° |
| CBA | CAZ | H8 | H9 | 120.4° | 119.9° |
| CAZ | OAY | CAN | CAM | 2.2° | 0.3° |
| CAZ | OAY | CAN | CAO | 179.6° | 180.0° |
| OAY | CAZ | CBA | H6 | 67.3° | 55.0° |
| OAY | CAZ | CBA | H7 | 52.3° | 175.0° |
| OAY | CAZ | H8 | H9 | 120.4° | 120.0° |
| OAY | CAN | CAM | CAO | 178.1° | 179.8° |
| OAY | CAN | CAM | CAL | 174.5° | 180.0° |
| OAY | CAN | CAO | CAP | 178.5° | 180.0° |
| CAN | OAY | CAZ | H8 | 113.5° | 60.0° |
| CAN | OAY | CAZ | H9 | 6.7° | 60.1° |
| OAY | CAN | CAM | H10 | 5.5° | 0.0° |
| OAY | CAN | CAO | H12 | 1.5° | 0.0° |
| CAN | CAM | CAL | H10 | 180.0° | 179.9° |
| CAN | CAM | CAL | CAI | 13.6° | 0.0° |
| CAM | CAN | CAO | CAP | 3.3° | 0.2° |
| CAN | CAM | CAL | H11 | 166.4° | 180.0° |
| CAM | CAN | CAO | H12 | 176.6° | 179.7° |
| CAL | CAM | CAN | CAO | 7.4° | 0.3° |
| CAM | CAL | CAI | H11 | 180.0° | 180.0° |
| CAM | CAL | CAI | CAP | 14.6° | 0.3° |
| CAM | CAL | CAI | CAH | 176.4° | 180.0° |
| CAN | CAO | CAP | H12 | 180.0° | 180.0° |
| CAN | CAO | CAP | CAI | 5.2° | 0.1° |
| CAO | CAN | CAM | H10 | 172.6° | 179.8° |
| CAN | CAO | CAP | H13 | 174.9° | 180.0° |
| CAL | CAI | CAP | CAO | 10.4° | 0.3° |
| CAL | CAI | CAP | CAH | 161.7° | 179.7° |
| CAL | CAI | CAH | CAE | 37.0° | 65.0° |
| CAL | CAI | CAH | CAJ | 142.2° | 115.0° |
| CAI | CAL | CAM | H10 | 166.4° | 180.0° |
| CAL | CAI | CAP | H13 | 169.6° | 179.7° |
| CAO | CAP | CAI | H13 | 180.0° | 180.0° |
| CAO | CAP | CAI | CAH | 172.1° | 180.0° |
| CAP | CAI | CAH | CAE | 123.5° | 115.3° |
| CAP | CAI | CAH | CAJ | 57.3° | 64.7° |
| CAP | CAI | CAL | H11 | 165.4° | 179.7° |
| CAI | CAP | CAO | H12 | 174.8° | 180.0° |
| CAI | CAH | CAE | CAD | 48.7° | 110.7° |
| CAI | CAH | CAE | CAJ | 179.1° | 179.9° |
| CAI | CAH | CAE | CAF | 138.6° | 69.1° |
| CAI | CAH | CAJ | CAR | 0.7° | 5.2° |
| CAI | CAH | CAJ | CAQ | 169.4° | 174.9° |
| CAH | CAI | CAL | H11 | 3.6° | 0.0° |
| CAH | CAI | CAP | H13 | 7.9° | 0.0° |
| CAD | CAC | CAB | H15 | 180.0° | 179.9° |
| CAD | CAC | CAB | OAG | 177.0° | 180.0° |
| CAC | CAD | CAE | H14 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 1.5° | 0.0° |
| CAC | CAD | CAE | CAH | 178.5° | 180.0° |
| CAC | CAD | CAE | CAF | 8.6° | 0.2° |
| CAC | CAB | OAG | CAA | 175.6° | 179.9° |
| CAB | CAC | CAD | CAE | 4.7° | 0.0° |
| CAC | CAB | CAA | CAF | 2.3° | 0.2° |
| CAB | CAC | CAD | H14 | 175.3° | 180.0° |
| CAC | CAB | OAG | H16 | 180.0° | 90.0° |
| CAC | CAB | CAA | H17 | 177.7° | 180.0° |
| OAG | CAB | CAA | CAF | 178.0° | 179.7° |
| OAG | CAB | CAC | H15 | 3.0° | 0.1° |
| OAG | CAB | CAA | H17 | 2.0° | 0.1° |
| CAD | CAE | CAH | CAF | 172.8° | 179.8° |
| CAD | CAE | CAH | CAJ | 132.2° | 69.2° |
| CAD | CAE | CAF | CAA | 9.9° | 0.5° |
| CAE | CAD | CAC | H15 | 175.3° | 179.9° |
| CAD | CAE | CAF | H18 | 170.1° | 179.7° |
| CAT | CAU | CAV | H25 | 180.0° | 180.0° |
| CAU | CAT | CAR | H24 | 180.0° | 180.0° |
| CAT | CAU | CAV | CAW | 1.5° | 0.0° |
| CAU | CAT | CAR | CAJ | 170.5° | 180.0° |
| CAU | CAT | CAR | CAX | 15.9° | 0.2° |
| CAT | CAU | CAV | H26 | 178.5° | 180.0° |
| CAV | CAU | CAT | CAR | 5.4° | 0.0° |
| CAU | CAV | CAW | H26 | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 2.7° | 0.3° |
| CAV | CAU | CAT | H24 | 174.6° | 180.0° |
| CAU | CAV | CAW | H27 | 177.3° | 180.0° |
| CAB | CAA | CAF | CAE | 6.7° | 0.5° |
| CAB | CAA | CAF | H17 | 180.0° | 179.8° |
| CAA | CAB | CAC | H15 | 178.5° | 179.9° |
| CAA | CAB | OAG | H16 | 4.4° | 90.0° |
| CAB | CAA | CAF | H18 | 173.3° | 179.7° |
| CAT | CAR | CAJ | CAH | 62.8° | 64.7° |
| CAT | CAR | CAJ | CAX | 150.6° | 179.7° |
| CAT | CAR | CAJ | CAQ | 126.8° | 115.3° |
| CAT | CAR | CAX | CAW | 20.7° | 0.5° |
| CAR | CAT | CAU | H25 | 174.6° | 180.0° |
| CAT | CAR | CAX | H28 | 159.3° | 179.7° |
| CAH | CAE | CAF | CAA | 177.1° | 179.7° |
| CAE | CAH | CAJ | CAR | 178.3° | 174.9° |
| CAE | CAH | CAJ | CAQ | 11.5° | 5.1° |
| CAH | CAE | CAD | H14 | 1.5° | 0.0° |
| CAH | CAE | CAF | H18 | 2.9° | 0.1° |
| CAF | CAE | CAH | CAJ | 40.6° | 111.0° |
| CAE | CAF | CAA | H18 | 180.0° | 179.9° |
| CAF | CAE | CAD | H14 | 171.4° | 179.8° |
| CAE | CAF | CAA | H17 | 173.3° | 179.7° |
| CAH | CAJ | CAR | CAQ | 170.4° | 180.0° |
| CAH | CAJ | CAR | CAX | 146.6° | 115.0° |
| CAH | CAJ | CAQ | CAS | 115.0° | 94.4° |
| CAH | CAJ | CAQ | H19 | 4.9° | 145.7° |
| CAH | CAJ | CAQ | H20 | 125.2° | 25.6° |
| CAV | CAW | CAX | CAR | 15.1° | 0.5° |
| CAV | CAW | CAX | H27 | 180.0° | 179.7° |
| CAW | CAV | CAU | H25 | 178.5° | 180.0° |
| CAV | CAW | CAX | H28 | 164.9° | 179.7° |
| CAJ | CAR | CAX | CAW | 171.2° | 179.8° |
| CAR | CAJ | CAQ | CAS | 75.0° | 85.6° |
| CAR | CAJ | CAQ | H19 | 165.2° | 34.4° |
| CAR | CAJ | CAQ | H20 | 44.8° | 154.4° |
| CAJ | CAR | CAT | H24 | 9.5° | 0.1° |
| CAJ | CAR | CAX | H28 | 8.8° | 0.0° |
| CAX | CAR | CAJ | CAQ | 23.8° | 65.0° |
| CAR | CAX | CAW | H28 | 180.0° | 179.8° |
| CAX | CAR | CAT | H24 | 164.1° | 179.8° |
| CAR | CAX | CAW | H27 | 164.9° | 179.8° |
| CAJ | CAQ | CAS | H19 | 119.8° | 119.9° |
| CAJ | CAQ | CAS | H20 | 119.8° | 120.0° |
| CAJ | CAQ | H19 | H20 | 120.5° | 120.0° |
| CAJ | CAQ | CAS | H21 | 180.0° | 175.1° |
| CAJ | CAQ | CAS | H22 | 60.0° | 65.0° |
| CAJ | CAQ | CAS | H23 | 60.0° | 55.0° |
| CAX | CAW | CAV | H26 | 177.2° | 179.8° |
| CAS | CAQ | H19 | H20 | 120.5° | 120.0° |
| CAQ | CAS | H21 | H22 | 120.0° | 119.9° |
| CAQ | CAS | H21 | H23 | 120.0° | 120.1° |
| CAQ | CAS | H22 | H23 | 120.0° | 120.0° |
| H1 | CBC | H2 | H3 | 120.0° | 120.0° |
| H1 | CBC | NBB | H4 | 60.2° | 176.0° |
| H2 | CBC | NBB | H4 | 59.8° | 56.0° |
| H3 | CBC | NBB | H4 | 179.8° | 64.0° |
| H4 | NBB | CBA | H6 | 61.2° | 176.0° |
| H4 | NBB | CBA | H7 | 58.4° | 64.0° |
| H6 | CBA | CAZ | H8 | 172.8° | 65.0° |
| H6 | CBA | CAZ | H9 | 52.6° | 175.0° |
| H7 | CBA | CAZ | H8 | 67.6° | 54.9° |
| H7 | CBA | CAZ | H9 | 172.2° | 65.1° |
| H10 | CAM | CAL | H11 | 13.6° | 0.0° |
| H12 | CAO | CAP | H13 | 5.2° | 0.0° |
| H14 | CAD | CAC | H15 | 4.7° | 0.1° |
| H17 | CAA | CAF | H18 | 6.7° | 0.1° |
| H19 | CAQ | CAS | H21 | 60.2° | 55.1° |
| H19 | CAQ | CAS | H22 | 179.8° | 175.1° |
| H19 | CAQ | CAS | H23 | 59.8° | 64.9° |
| H20 | CAQ | CAS | H21 | 60.2° | 64.9° |
| H20 | CAQ | CAS | H22 | 59.9° | 55.0° |
| H20 | CAQ | CAS | H23 | 179.8° | 175.0° |
| H21 | CAS | H22 | H23 | 120.0° | 120.0° |
| H24 | CAT | CAU | H25 | 5.4° | 0.0° |
| H25 | CAU | CAV | H26 | 1.5° | 0.0° |
| H26 | CAV | CAW | H27 | 2.8° | 0.1° |
| H27 | CAW | CAX | H28 | 15.1° | 0.0° |
