O71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBC | CBA | doub | 1.21Å | 1.26Å | |
| OBB | CBA | sing | 1.34Å | 1.26Å | |
| CBA | CAZ | sing | 1.51Å | 1.55Å | |
| CAZ | CAW | sing | 1.51Å | 1.40Å | |
| NAG | C6 | sing | 1.38Å | 1.32Å | |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| NAH | C2 | sing | 1.38Å | 1.33Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| CAU | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | CAK | sing | 1.43Å | 1.45Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| CAT | CAY | sing | 1.39Å | 1.40Å | Aromatic |
| CAT | CAP | sing | 1.48Å | 1.42Å | |
| CAK | CAL | trip | 1.17Å | 1.15Å | |
| C4 | CAI | sing | 1.51Å | 1.40Å | |
| CAL | CAM | sing | 1.47Å | 1.51Å | |
| CAO | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAI | sing | 1.53Å | 1.54Å | |
| CAP | CAQ | sing | 1.40Å | 1.35Å | Aromatic |
| CAM | CAN | sing | 1.51Å | 1.41Å | |
| CAM | CBG | sing | 1.53Å | 1.52Å | |
| CAN | CAS | doub | 1.38Å | 1.38Å | Aromatic |
| CAQ | OBD | sing | 1.36Å | 1.36Å | |
| CAQ | CAR | doub | 1.39Å | 1.35Å | Aromatic |
| CAS | CAR | sing | 1.39Å | 1.33Å | Aromatic |
| OBD | CBE | sing | 1.44Å | 1.45Å | |
| CAR | OBF | sing | 1.37Å | 1.37Å | |
| CBE | OBF | sing | 1.44Å | 1.43Å | |
| CAI | H1 | sing | 1.09Å | 1.10Å | |
| CAI | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.08Å | 1.08Å | |
| CAS | H8 | sing | 1.08Å | 1.08Å | |
| CAU | H9 | sing | 1.08Å | 1.08Å | |
| CAV | H10 | sing | 1.08Å | 1.08Å | |
| CAX | H11 | sing | 1.08Å | 1.08Å | |
| CAY | H12 | sing | 1.08Å | 1.08Å | |
| CAZ | H13 | sing | 1.09Å | 1.10Å | |
| CAZ | H14 | sing | 1.09Å | 1.10Å | |
| CBE | H15 | sing | 1.09Å | 1.10Å | |
| CBE | H16 | sing | 1.09Å | 1.10Å | |
| CBG | H17 | sing | 1.09Å | 1.10Å | |
| CBG | H18 | sing | 1.09Å | 1.10Å | |
| CBG | H19 | sing | 1.09Å | 1.10Å | |
| NAG | H20 | sing | 0.97Å | 1.00Å | |
| NAG | H21 | sing | 0.97Å | 1.00Å | |
| NAH | H22 | sing | 0.97Å | 1.00Å | |
| NAH | H23 | sing | 0.97Å | 1.00Å | |
| OBB | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBC | CBA | OBB | 125.9° | 120.0° |
| OBC | CBA | CAZ | 117.3° | 120.0° |
| OBB | CBA | CAZ | 116.6° | 120.0° |
| CBA | OBB | H24 | 109.5° | 117.0° |
| CBA | CAZ | CAW | 113.7° | 109.5° |
| CBA | CAZ | H13 | 108.4° | 109.5° |
| CBA | CAZ | H14 | 108.4° | 109.4° |
| CAZ | CAW | CAV | 119.9° | 119.9° |
| CAZ | CAW | CAX | 121.1° | 119.9° |
| CAW | CAZ | H13 | 108.4° | 109.5° |
| CAW | CAZ | H14 | 108.4° | 109.4° |
| NAG | C6 | N1 | 121.0° | 120.6° |
| NAG | C6 | C5 | 117.9° | 120.6° |
| C6 | NAG | H20 | 109.5° | 120.0° |
| C6 | NAG | H21 | 109.5° | 120.0° |
| CAW | CAV | CAU | 120.5° | 120.1° |
| CAV | CAW | CAX | 118.9° | 120.2° |
| CAW | CAV | H10 | 119.7° | 120.0° |
| CAV | CAU | CAT | 121.7° | 119.9° |
| CAV | CAU | H9 | 119.2° | 120.0° |
| CAU | CAV | H10 | 119.7° | 119.9° |
| CAW | CAX | CAY | 120.1° | 120.1° |
| CAW | CAX | H11 | 119.9° | 119.9° |
| C6 | N1 | C2 | 119.6° | 120.8° |
| N1 | C6 | C5 | 121.1° | 118.9° |
| N1 | C2 | NAH | 119.4° | 119.0° |
| N1 | C2 | N3 | 120.8° | 122.0° |
| NAH | C2 | N3 | 119.9° | 119.0° |
| C2 | NAH | H22 | 109.5° | 120.0° |
| C2 | NAH | H23 | 109.5° | 120.0° |
| C6 | C5 | CAK | 121.4° | 120.9° |
| C6 | C5 | C4 | 118.1° | 118.2° |
| C2 | N3 | C4 | 121.8° | 121.1° |
| CAU | CAT | CAY | 116.7° | 119.8° |
| CAU | CAT | CAP | 120.4° | 120.2° |
| CAT | CAU | H9 | 119.2° | 120.1° |
| CAX | CAY | CAT | 122.1° | 119.9° |
| CAY | CAX | H11 | 120.0° | 120.0° |
| CAX | CAY | H12 | 119.0° | 120.0° |
| CAK | C5 | C4 | 120.5° | 120.9° |
| C5 | CAK | CAL | 176.3° | 180.0° |
| C5 | C4 | N3 | 118.6° | 119.1° |
| C5 | C4 | CAI | 122.3° | 120.4° |
| N3 | C4 | CAI | 119.1° | 120.5° |
| CAY | CAT | CAP | 122.8° | 120.1° |
| CAT | CAY | H12 | 118.9° | 120.1° |
| CAT | CAP | CAO | 120.1° | 120.2° |
| CAT | CAP | CAQ | 121.4° | 120.1° |
| CAK | CAL | CAM | 176.0° | 180.0° |
| C4 | CAI | CAJ | 110.7° | 109.5° |
| C4 | CAI | H1 | 109.2° | 109.5° |
| C4 | CAI | H2 | 109.2° | 109.5° |
| CAL | CAM | CAN | 106.2° | 109.5° |
| CAL | CAM | CBG | 112.8° | 109.5° |
| CAL | CAM | H6 | 108.6° | 109.5° |
| CAP | CAO | CAN | 120.1° | 120.0° |
| CAO | CAP | CAQ | 118.5° | 119.8° |
| CAP | CAO | H7 | 120.0° | 120.0° |
| CAO | CAN | CAM | 122.2° | 119.9° |
| CAO | CAN | CAS | 117.6° | 120.3° |
| CAN | CAO | H7 | 119.9° | 120.0° |
| CAJ | CAI | H1 | 109.2° | 109.4° |
| CAJ | CAI | H2 | 109.2° | 109.5° |
| CAI | CAJ | H3 | 109.5° | 109.5° |
| CAI | CAJ | H4 | 109.5° | 109.5° |
| CAI | CAJ | H5 | 109.5° | 109.5° |
| CAP | CAQ | OBD | 129.9° | 131.6° |
| CAP | CAQ | CAR | 121.4° | 119.7° |
| CAN | CAM | CBG | 110.8° | 109.5° |
| CAM | CAN | CAS | 120.2° | 119.8° |
| CAN | CAM | H6 | 110.0° | 109.5° |
| CBG | CAM | H6 | 108.5° | 109.5° |
| CAM | CBG | H17 | 109.5° | 109.4° |
| CAM | CBG | H18 | 109.4° | 109.5° |
| CAM | CBG | H19 | 109.5° | 109.5° |
| CAN | CAS | CAR | 120.8° | 120.3° |
| CAN | CAS | H8 | 119.6° | 119.9° |
| OBD | CAQ | CAR | 108.7° | 108.7° |
| CAQ | OBD | CBE | 102.8° | 105.5° |
| CAQ | CAR | CAS | 121.6° | 119.9° |
| CAQ | CAR | OBF | 110.8° | 108.6° |
| CAS | CAR | OBF | 127.6° | 131.5° |
| CAR | CAS | H8 | 119.6° | 119.8° |
| OBD | CBE | OBF | 103.5° | 103.7° |
| OBD | CBE | H15 | 110.9° | 110.6° |
| OBD | CBE | H16 | 110.9° | 110.8° |
| CAR | OBF | CBE | 101.9° | 105.5° |
| OBF | CBE | H15 | 111.0° | 110.6° |
| OBF | CBE | H16 | 110.9° | 110.5° |
| H1 | CAI | H2 | 109.5° | 109.5° |
| H3 | CAJ | H4 | 109.5° | 109.5° |
| H3 | CAJ | H5 | 109.5° | 109.5° |
| H4 | CAJ | H5 | 109.5° | 109.5° |
| H13 | CAZ | H14 | 109.5° | 109.5° |
| H15 | CBE | H16 | 109.5° | 110.5° |
| H17 | CBG | H18 | 109.5° | 109.4° |
| H17 | CBG | H19 | 109.5° | 109.5° |
| H18 | CBG | H19 | 109.5° | 109.5° |
| H20 | NAG | H21 | 109.5° | 120.1° |
| H22 | NAH | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBC | CBA | OBB | CAZ | 175.1° | 179.9° |
| OBC | CBA | CAZ | CAW | 73.1° | 0.1° |
| OBC | CBA | CAZ | H13 | 47.5° | 119.9° |
| OBC | CBA | CAZ | H14 | 166.3° | 120.0° |
| OBC | CBA | OBB | H24 | 0.0° | 0.0° |
| OBB | CBA | CAZ | CAW | 111.3° | 180.0° |
| OBB | CBA | CAZ | H13 | 128.0° | 60.0° |
| OBB | CBA | CAZ | H14 | 9.3° | 60.1° |
| CBA | CAZ | CAW | H13 | 120.6° | 120.0° |
| CBA | CAZ | CAW | H14 | 120.6° | 119.9° |
| CBA | CAZ | CAW | CAV | 85.2° | 90.0° |
| CBA | CAZ | CAW | CAX | 96.9° | 90.1° |
| CBA | CAZ | H13 | H14 | 118.0° | 120.0° |
| CAZ | CBA | OBB | H24 | 175.1° | 180.0° |
| CAZ | CAW | CAV | CAX | 177.9° | 180.0° |
| CAZ | CAW | CAV | CAU | 179.3° | 180.0° |
| CAZ | CAW | CAX | CAY | 179.3° | 180.0° |
| CAZ | CAW | CAV | H10 | 0.7° | 0.1° |
| CAZ | CAW | CAX | H11 | 0.7° | 0.0° |
| CAW | CAZ | H13 | H14 | 118.1° | 120.0° |
| NAG | C6 | N1 | C5 | 179.7° | 180.0° |
| NAG | C6 | N1 | C2 | 179.4° | 180.0° |
| NAG | C6 | C5 | CAK | 0.3° | 0.0° |
| NAG | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | NAG | H20 | H21 | 120.0° | 180.0° |
| CAW | CAV | CAU | H10 | 180.0° | 180.0° |
| CAW | CAV | CAU | CAT | 0.9° | 0.0° |
| CAV | CAW | CAX | CAY | 1.4° | 0.0° |
| CAW | CAV | CAU | H9 | 179.0° | 179.9° |
| CAV | CAW | CAX | H11 | 178.6° | 180.0° |
| CAV | CAW | CAZ | H13 | 35.4° | 150.0° |
| CAV | CAW | CAZ | H14 | 154.2° | 29.9° |
| CAU | CAV | CAW | CAX | 1.4° | 0.0° |
| CAV | CAU | CAT | H9 | 180.0° | 179.9° |
| CAV | CAU | CAT | CAY | 0.5° | 0.0° |
| CAV | CAU | CAT | CAP | 179.7° | 179.8° |
| CAW | CAX | CAY | H11 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAT | 1.0° | 0.1° |
| CAX | CAW | CAV | H10 | 178.7° | 180.0° |
| CAW | CAX | CAY | H12 | 179.0° | 179.8° |
| CAX | CAW | CAZ | H13 | 142.5° | 29.9° |
| CAX | CAW | CAZ | H14 | 23.7° | 150.0° |
| C6 | N1 | C2 | NAH | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 1.1° | 0.2° |
| N1 | C6 | C5 | CAK | 179.4° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | NAG | H20 | 0.0° | 180.0° |
| N1 | C6 | NAG | H21 | 120.0° | 0.0° |
| N1 | C2 | NAH | N3 | 179.7° | 179.8° |
| C2 | N1 | C6 | C5 | 0.9° | 0.0° |
| N1 | C2 | N3 | C4 | 0.9° | 0.5° |
| N1 | C2 | NAH | H22 | 0.0° | 0.0° |
| N1 | C2 | NAH | H23 | 120.0° | 180.0° |
| NAH | C2 | N3 | C4 | 179.4° | 179.7° |
| C2 | NAH | H22 | H23 | 120.0° | 180.0° |
| C6 | C5 | CAK | C4 | 179.8° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.3° |
| C6 | C5 | CAK | CAL | 178.2° | 23.4° |
| C6 | C5 | C4 | CAI | 179.8° | 180.0° |
| C5 | C6 | NAG | H20 | 179.7° | 0.0° |
| C5 | C6 | NAG | H21 | 60.3° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.5° |
| C2 | N3 | C4 | CAI | 179.6° | 179.8° |
| N3 | C2 | NAH | H22 | 179.7° | 179.8° |
| N3 | C2 | NAH | H23 | 59.7° | 0.2° |
| CAU | CAT | CAY | CAX | 0.5° | 0.1° |
| CAU | CAT | CAY | CAP | 179.2° | 179.8° |
| CAU | CAT | CAP | CAO | 20.9° | 130.3° |
| CAU | CAT | CAP | CAQ | 160.1° | 49.8° |
| CAT | CAU | CAV | H10 | 179.1° | 180.0° |
| CAU | CAT | CAY | H12 | 179.5° | 179.8° |
| CAX | CAY | CAT | H12 | 180.0° | 179.8° |
| CAX | CAY | CAT | CAP | 179.7° | 179.8° |
| CAK | C5 | C4 | N3 | 179.6° | 179.8° |
| CAK | C5 | C4 | CAI | 0.3° | 0.0° |
| C5 | CAK | CAL | CAM | 21.3° | 125.4° |
| C5 | C4 | N3 | CAI | 179.9° | 179.7° |
| C4 | C5 | CAK | CAL | 1.6° | 156.6° |
| C5 | C4 | CAI | CAJ | 105.6° | 90.0° |
| C5 | C4 | CAI | H1 | 14.6° | 150.0° |
| C5 | C4 | CAI | H2 | 134.2° | 30.0° |
| N3 | C4 | CAI | CAJ | 74.3° | 90.3° |
| N3 | C4 | CAI | H1 | 165.5° | 29.7° |
| N3 | C4 | CAI | H2 | 45.9° | 149.7° |
| CAY | CAT | CAP | CAO | 158.3° | 50.0° |
| CAY | CAT | CAP | CAQ | 20.8° | 130.0° |
| CAY | CAT | CAU | H9 | 179.5° | 180.0° |
| CAT | CAY | CAX | H11 | 179.0° | 180.0° |
| CAT | CAP | CAO | CAQ | 179.1° | 179.9° |
| CAT | CAP | CAO | CAN | 179.5° | 180.0° |
| CAT | CAP | CAQ | OBD | 1.5° | 0.1° |
| CAT | CAP | CAQ | CAR | 179.6° | 180.0° |
| CAT | CAP | CAO | H7 | 0.5° | 0.1° |
| CAP | CAT | CAU | H9 | 0.3° | 0.3° |
| CAP | CAT | CAY | H12 | 0.3° | 0.0° |
| CAK | CAL | CAM | CAN | 10.1° | 102.0° |
| CAK | CAL | CAM | CBG | 111.4° | 138.0° |
| CAK | CAL | CAM | H6 | 128.4° | 18.0° |
| C4 | CAI | CAJ | H1 | 120.2° | 120.0° |
| C4 | CAI | CAJ | H2 | 120.2° | 120.0° |
| C4 | CAI | H1 | H2 | 119.4° | 120.0° |
| C4 | CAI | CAJ | H3 | 180.0° | 60.0° |
| C4 | CAI | CAJ | H4 | 60.0° | 60.0° |
| C4 | CAI | CAJ | H5 | 60.0° | 180.0° |
| CAL | CAM | CAN | CAO | 40.8° | 120.3° |
| CAL | CAM | CAN | CBG | 122.8° | 120.0° |
| CAL | CAM | CAN | H6 | 117.3° | 120.0° |
| CAL | CAM | CBG | H6 | 120.3° | 120.0° |
| CAL | CAM | CAN | CAS | 138.6° | 60.0° |
| CAL | CAM | CBG | H17 | 180.0° | 180.0° |
| CAL | CAM | CBG | H18 | 60.0° | 60.0° |
| CAL | CAM | CBG | H19 | 60.0° | 60.0° |
| CAP | CAO | CAN | H7 | 180.0° | 180.0° |
| CAP | CAO | CAN | CAM | 179.8° | 179.9° |
| CAP | CAO | CAN | CAS | 0.4° | 0.2° |
| CAO | CAP | CAQ | OBD | 179.4° | 180.0° |
| CAO | CAP | CAQ | CAR | 0.6° | 0.1° |
| CAN | CAO | CAP | CAQ | 0.4° | 0.0° |
| CAO | CAN | CAM | CAS | 179.4° | 179.7° |
| CAO | CAN | CAM | CBG | 163.6° | 119.7° |
| CAO | CAN | CAS | CAR | 1.0° | 0.5° |
| CAO | CAN | CAM | H6 | 76.4° | 0.3° |
| CAO | CAN | CAS | H8 | 179.0° | 179.7° |
| CAJ | CAI | H1 | H2 | 119.4° | 120.0° |
| CAI | CAJ | H3 | H4 | 120.0° | 120.0° |
| CAI | CAJ | H3 | H5 | 120.0° | 120.0° |
| CAI | CAJ | H4 | H5 | 120.0° | 120.0° |
| CAP | CAQ | OBD | CAR | 179.0° | 179.9° |
| CAP | CAQ | CAR | CAS | 0.0° | 0.1° |
| CAP | CAQ | OBD | CBE | 159.7° | 162.8° |
| CAP | CAQ | CAR | OBF | 179.5° | 180.0° |
| CAQ | CAP | CAO | H7 | 179.6° | 180.0° |
| CAN | CAM | CBG | H6 | 120.8° | 120.0° |
| CAM | CAN | CAS | CAR | 179.5° | 179.8° |
| CAM | CAN | CAO | H7 | 0.2° | 0.0° |
| CAM | CAN | CAS | H8 | 0.5° | 0.0° |
| CAN | CAM | CBG | H17 | 61.1° | 60.0° |
| CAN | CAM | CBG | H18 | 178.9° | 180.0° |
| CAN | CAM | CBG | H19 | 58.9° | 60.0° |
| CBG | CAM | CAN | CAS | 15.8° | 60.0° |
| CAM | CBG | H17 | H18 | 120.0° | 120.0° |
| CAM | CBG | H17 | H19 | 120.0° | 120.1° |
| CAM | CBG | H18 | H19 | 120.0° | 120.1° |
| CAN | CAS | CAR | CAQ | 0.9° | 0.4° |
| CAN | CAS | CAR | H8 | 180.0° | 179.9° |
| CAN | CAS | CAR | OBF | 179.7° | 179.8° |
| CAS | CAN | CAM | H6 | 104.1° | 180.0° |
| CAS | CAN | CAO | H7 | 179.6° | 179.7° |
| OBD | CAQ | CAR | CAS | 179.0° | 179.8° |
| OBD | CAQ | CAR | OBF | 0.5° | 0.1° |
| CAQ | OBD | CBE | OBF | 33.6° | 27.1° |
| CAQ | OBD | CBE | H15 | 152.6° | 91.4° |
| CAQ | OBD | CBE | H16 | 85.5° | 145.7° |
| CAQ | CAR | CAS | OBF | 179.4° | 179.8° |
| CAR | CAQ | OBD | CBE | 21.4° | 17.3° |
| CAQ | CAR | OBF | CBE | 20.8° | 17.2° |
| CAQ | CAR | CAS | H8 | 179.1° | 179.7° |
| CAS | CAR | OBF | CBE | 159.7° | 163.0° |
| OBD | CBE | OBF | CAR | 32.8° | 27.1° |
| OBD | CBE | OBF | H15 | 119.0° | 118.6° |
| OBD | CBE | OBF | H16 | 119.0° | 118.8° |
| OBD | CBE | H15 | H16 | 122.8° | 123.0° |
| OBF | CAR | CAS | H8 | 0.3° | 0.1° |
| CAR | OBF | CBE | H15 | 151.9° | 91.5° |
| CAR | OBF | CBE | H16 | 86.2° | 145.8° |
| OBF | CBE | H15 | H16 | 122.8° | 122.7° |
| H1 | CAI | CAJ | H3 | 59.8° | 180.0° |
| H1 | CAI | CAJ | H4 | 179.8° | 60.0° |
| H1 | CAI | CAJ | H5 | 60.2° | 60.0° |
| H2 | CAI | CAJ | H3 | 59.8° | 60.0° |
| H2 | CAI | CAJ | H4 | 60.2° | NaN° |
| H2 | CAI | CAJ | H5 | 179.8° | 60.0° |
| H3 | CAJ | H4 | H5 | 120.0° | 120.0° |
| H6 | CAM | CBG | H17 | 59.7° | 60.0° |
| H6 | CAM | CBG | H18 | 60.3° | 59.9° |
| H6 | CAM | CBG | H19 | 179.7° | 180.0° |
| H9 | CAU | CAV | H10 | 0.9° | 0.1° |
| H11 | CAX | CAY | H12 | 1.0° | 0.2° |
| H17 | CBG | H18 | H19 | 120.0° | 120.0° |
