U75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAG | C6 | sing | 1.38Å | 1.33Å | |
| N1 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| NAJ | C2 | sing | 1.38Å | 1.33Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| OBA | CAZ | doub | 1.22Å | 1.26Å | |
| C5 | CAK | sing | 1.43Å | 1.45Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | CAL | trip | 1.17Å | 1.16Å | |
| C4 | CAH | sing | 1.51Å | 1.39Å | |
| CAY | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.47Å | 1.48Å | |
| CAZ | CAW | sing | 1.48Å | 1.41Å | |
| CAZ | OBD | sing | 1.35Å | 1.26Å | |
| CAI | CAH | sing | 1.53Å | 1.53Å | |
| CAW | CAV | doub | 1.40Å | 1.40Å | Aromatic |
| CAM | CAN | sing | 1.51Å | 1.40Å | |
| CAO | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAN | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAP | sing | 1.48Å | 1.41Å | |
| CAT | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | OBB | sing | 1.36Å | 1.38Å | |
| OBB | CBC | sing | 1.43Å | 1.43Å | |
| CAI | H1 | sing | 1.09Å | 1.10Å | |
| CAI | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| NAJ | H6 | sing | 0.97Å | 1.00Å | |
| NAJ | H7 | sing | 0.97Å | 1.00Å | |
| NAG | H8 | sing | 0.97Å | 1.00Å | |
| NAG | H9 | sing | 0.97Å | 1.00Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CBC | H14 | sing | 1.09Å | 1.10Å | |
| CBC | H15 | sing | 1.09Å | 1.10Å | |
| CBC | H16 | sing | 1.09Å | 1.10Å | |
| CAQ | H17 | sing | 1.08Å | 1.08Å | |
| CAU | H18 | sing | 1.08Å | 1.08Å | |
| CAV | H19 | sing | 1.08Å | 1.08Å | |
| OBD | H20 | sing | 0.97Å | 0.95Å | |
| CAX | H21 | sing | 1.08Å | 1.08Å | |
| CAY | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAG | C6 | N1 | 121.5° | 120.6° |
| NAG | C6 | C5 | 118.2° | 120.6° |
| C6 | NAG | H8 | 109.5° | 120.0° |
| C6 | NAG | H9 | 109.5° | 120.0° |
| C6 | N1 | C2 | 120.1° | 120.8° |
| N1 | C6 | C5 | 120.3° | 118.8° |
| N1 | C2 | NAJ | 119.5° | 119.0° |
| N1 | C2 | N3 | 121.1° | 122.0° |
| NAJ | C2 | N3 | 119.4° | 119.0° |
| C2 | NAJ | H6 | 109.5° | 120.0° |
| C2 | NAJ | H7 | 109.5° | 120.0° |
| C6 | C5 | CAK | 121.2° | 120.9° |
| C6 | C5 | C4 | 118.3° | 118.2° |
| C2 | N3 | C4 | 120.9° | 121.1° |
| OBA | CAZ | CAW | 119.8° | 120.0° |
| OBA | CAZ | OBD | 119.6° | 120.0° |
| CAK | C5 | C4 | 120.5° | 120.9° |
| C5 | CAK | CAL | 178.3° | 179.9° |
| C5 | C4 | N3 | 119.3° | 119.1° |
| C5 | C4 | CAH | 121.9° | 120.4° |
| N3 | C4 | CAH | 118.8° | 120.5° |
| CAY | CAX | CAW | 120.3° | 120.0° |
| CAX | CAY | CAT | 120.3° | 120.0° |
| CAY | CAX | H21 | 119.8° | 120.0° |
| CAX | CAY | H22 | 119.8° | 120.0° |
| CAX | CAW | CAZ | 120.5° | 120.0° |
| CAX | CAW | CAV | 119.1° | 119.9° |
| CAW | CAX | H21 | 119.8° | 120.0° |
| CAK | CAL | CAM | 178.5° | 180.0° |
| C4 | CAH | CAI | 108.2° | 109.5° |
| C4 | CAH | H4 | 109.8° | 109.5° |
| C4 | CAH | H5 | 109.8° | 109.4° |
| CAY | CAT | CAP | 119.7° | 120.0° |
| CAY | CAT | CAU | 119.2° | 120.0° |
| CAT | CAY | H22 | 119.9° | 119.9° |
| CAL | CAM | CAN | 110.5° | 109.5° |
| CAL | CAM | H10 | 109.2° | 109.5° |
| CAL | CAM | H11 | 109.2° | 109.4° |
| CAW | CAZ | OBD | 120.6° | 120.0° |
| CAZ | CAW | CAV | 120.3° | 120.1° |
| CAZ | OBD | H20 | 109.5° | 117.0° |
| CAH | CAI | H1 | 109.5° | 109.4° |
| CAH | CAI | H2 | 109.5° | 109.5° |
| CAH | CAI | H3 | 109.5° | 109.5° |
| CAI | CAH | H4 | 109.8° | 109.5° |
| CAI | CAH | H5 | 109.8° | 109.5° |
| CAW | CAV | CAU | 120.4° | 120.0° |
| CAW | CAV | H19 | 119.8° | 119.9° |
| CAM | CAN | CAO | 121.0° | 119.9° |
| CAM | CAN | CAS | 119.8° | 119.9° |
| CAN | CAM | H10 | 109.2° | 109.5° |
| CAN | CAM | H11 | 109.2° | 109.5° |
| CAN | CAO | CAP | 120.1° | 120.0° |
| CAO | CAN | CAS | 119.2° | 120.2° |
| CAN | CAO | H12 | 119.9° | 120.1° |
| CAO | CAP | CAT | 118.6° | 120.1° |
| CAO | CAP | CAQ | 120.2° | 119.8° |
| CAP | CAO | H12 | 119.9° | 120.0° |
| CAN | CAS | CAR | 121.5° | 120.2° |
| CAN | CAS | H13 | 119.2° | 119.9° |
| CAP | CAT | CAU | 121.1° | 120.0° |
| CAT | CAP | CAQ | 121.2° | 120.1° |
| CAT | CAU | CAV | 120.6° | 120.1° |
| CAT | CAU | H18 | 119.7° | 120.0° |
| CAP | CAQ | CAR | 120.1° | 119.8° |
| CAP | CAQ | H17 | 120.0° | 120.1° |
| CAV | CAU | H18 | 119.7° | 120.0° |
| CAU | CAV | H19 | 119.8° | 120.1° |
| CAS | CAR | CAQ | 118.9° | 120.0° |
| CAS | CAR | OBB | 118.6° | 120.0° |
| CAR | CAS | H13 | 119.3° | 119.9° |
| CAQ | CAR | OBB | 122.5° | 120.0° |
| CAR | CAQ | H17 | 120.0° | 120.1° |
| CAR | OBB | CBC | 116.0° | 117.0° |
| OBB | CBC | H14 | 109.5° | 109.5° |
| OBB | CBC | H15 | 109.5° | 109.4° |
| OBB | CBC | H16 | 109.5° | 109.5° |
| H1 | CAI | H2 | 109.5° | 109.5° |
| H1 | CAI | H3 | 109.5° | 109.4° |
| H2 | CAI | H3 | 109.4° | 109.5° |
| H4 | CAH | H5 | 109.5° | 109.4° |
| H6 | NAJ | H7 | 109.5° | 120.0° |
| H8 | NAG | H9 | 109.4° | 120.0° |
| H10 | CAM | H11 | 109.5° | 109.5° |
| H14 | CBC | H15 | 109.5° | 109.5° |
| H14 | CBC | H16 | 109.5° | 109.5° |
| H15 | CBC | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAG | C6 | N1 | C5 | 178.4° | 179.9° |
| NAG | C6 | N1 | C2 | 178.6° | 179.9° |
| NAG | C6 | C5 | CAK | 0.7° | 0.1° |
| NAG | C6 | C5 | C4 | 179.0° | 180.0° |
| C6 | NAG | H8 | H9 | 120.0° | 180.0° |
| C6 | N1 | C2 | NAJ | 179.3° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.3° |
| N1 | C6 | C5 | CAK | 179.2° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| N1 | C6 | NAG | H8 | 0.0° | 180.0° |
| N1 | C6 | NAG | H9 | 120.0° | 0.1° |
| N1 | C2 | NAJ | N3 | 179.5° | 179.8° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.5° |
| N1 | C2 | NAJ | H6 | 0.0° | 0.0° |
| N1 | C2 | NAJ | H7 | 120.0° | 180.0° |
| NAJ | C2 | N3 | C4 | 179.0° | 179.7° |
| C2 | NAJ | H6 | H7 | 120.0° | 180.0° |
| C6 | C5 | CAK | C4 | 179.7° | 179.9° |
| C6 | C5 | C4 | N3 | 0.7° | 0.2° |
| C6 | C5 | CAK | CAL | 167.9° | 34.4° |
| C6 | C5 | C4 | CAH | 179.7° | 179.9° |
| C5 | C6 | NAG | H8 | 178.4° | 0.1° |
| C5 | C6 | NAG | H9 | 58.5° | 180.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.5° |
| C2 | N3 | C4 | CAH | 179.7° | 179.8° |
| N3 | C2 | NAJ | H6 | 179.5° | 179.8° |
| N3 | C2 | NAJ | H7 | 59.5° | 0.2° |
| OBA | CAZ | CAW | CAX | 21.8° | 179.9° |
| OBA | CAZ | CAW | OBD | 178.8° | 180.0° |
| OBA | CAZ | CAW | CAV | 157.9° | 0.0° |
| OBA | CAZ | OBD | H20 | 0.0° | 0.0° |
| CAK | C5 | C4 | N3 | 178.9° | 179.8° |
| CAK | C5 | C4 | CAH | 0.0° | 0.0° |
| C5 | CAK | CAL | CAM | 17.5° | 159.2° |
| C5 | C4 | N3 | CAH | 179.0° | 179.8° |
| C4 | C5 | CAK | CAL | 12.5° | 145.7° |
| C5 | C4 | CAH | CAI | 97.4° | 90.0° |
| C5 | C4 | CAH | H4 | 22.4° | 150.0° |
| C5 | C4 | CAH | H5 | 142.8° | 30.0° |
| N3 | C4 | CAH | CAI | 83.6° | 90.3° |
| N3 | C4 | CAH | H4 | 156.5° | 29.8° |
| N3 | C4 | CAH | H5 | 36.2° | 149.7° |
| CAY | CAX | CAW | H21 | 180.0° | 179.5° |
| CAX | CAY | CAT | H22 | 180.0° | 179.5° |
| CAY | CAX | CAW | CAZ | 180.0° | 179.7° |
| CAY | CAX | CAW | CAV | 0.3° | 0.2° |
| CAX | CAY | CAT | CAP | 179.1° | 179.7° |
| CAX | CAY | CAT | CAU | 0.4° | 0.5° |
| CAW | CAX | CAY | CAT | 0.1° | 0.5° |
| CAX | CAW | CAZ | CAV | 179.7° | 179.9° |
| CAX | CAW | CAZ | OBD | 159.4° | 0.1° |
| CAX | CAW | CAV | CAU | 0.0° | 0.0° |
| CAX | CAW | CAV | H19 | 180.0° | 180.0° |
| CAW | CAX | CAY | H22 | 179.9° | 180.0° |
| CAK | CAL | CAM | CAN | 16.2° | 124.9° |
| CAK | CAL | CAM | H10 | 136.4° | 115.1° |
| CAK | CAL | CAM | H11 | 103.9° | 4.9° |
| C4 | CAH | CAI | H4 | 119.8° | 120.1° |
| C4 | CAH | CAI | H5 | 119.8° | 120.0° |
| C4 | CAH | CAI | H1 | 180.0° | 60.0° |
| C4 | CAH | CAI | H2 | 60.0° | 60.0° |
| C4 | CAH | CAI | H3 | 60.0° | 180.0° |
| C4 | CAH | H4 | H5 | 120.6° | 120.0° |
| CAY | CAT | CAP | CAO | 30.9° | 0.2° |
| CAY | CAT | CAP | CAU | 178.8° | 179.8° |
| CAY | CAT | CAP | CAQ | 150.6° | 179.8° |
| CAY | CAT | CAU | CAV | 0.6° | 0.3° |
| CAY | CAT | CAU | H18 | 179.3° | 179.8° |
| CAT | CAY | CAX | H21 | 179.9° | 180.0° |
| CAL | CAM | CAN | H10 | 120.2° | 120.0° |
| CAL | CAM | CAN | H11 | 120.1° | 120.0° |
| CAL | CAM | CAN | CAO | 45.1° | 89.7° |
| CAL | CAM | CAN | CAS | 135.8° | 90.0° |
| CAL | CAM | H10 | H11 | 119.5° | 120.0° |
| CAZ | CAW | CAV | CAU | 179.7° | 180.0° |
| CAZ | CAW | CAV | H19 | 0.3° | 0.1° |
| CAW | CAZ | OBD | H20 | 178.8° | 180.0° |
| CAZ | CAW | CAX | H21 | 0.0° | 0.2° |
| OBD | CAZ | CAW | CAV | 20.9° | 180.0° |
| CAH | CAI | H1 | H2 | 120.0° | 120.0° |
| CAH | CAI | H1 | H3 | 120.0° | 120.0° |
| CAH | CAI | H2 | H3 | 120.0° | 120.0° |
| CAI | CAH | H4 | H5 | 120.5° | 120.0° |
| CAW | CAV | CAU | CAT | 0.5° | 0.0° |
| CAW | CAV | CAU | H19 | 180.0° | 180.0° |
| CAW | CAV | CAU | H18 | 179.5° | 179.9° |
| CAV | CAW | CAX | H21 | 179.7° | 179.7° |
| CAM | CAN | CAO | CAS | 179.1° | 179.7° |
| CAM | CAN | CAO | CAP | 179.2° | 180.0° |
| CAM | CAN | CAS | CAR | 179.4° | 180.0° |
| CAN | CAM | H10 | H11 | 119.5° | 120.0° |
| CAM | CAN | CAO | H12 | 0.8° | 0.0° |
| CAM | CAN | CAS | H13 | 0.7° | 0.0° |
| CAN | CAO | CAP | H12 | 180.0° | 180.0° |
| CAN | CAO | CAP | CAT | 179.3° | 180.0° |
| CAN | CAO | CAP | CAQ | 0.7° | 0.0° |
| CAO | CAN | CAS | CAR | 0.2° | 0.3° |
| CAO | CAN | CAM | H10 | 75.1° | 150.3° |
| CAO | CAN | CAM | H11 | 165.2° | 30.2° |
| CAO | CAN | CAS | H13 | 179.8° | 179.7° |
| CAP | CAO | CAN | CAS | 0.1° | 0.3° |
| CAO | CAP | CAT | CAQ | 178.5° | 180.0° |
| CAO | CAP | CAT | CAU | 147.9° | 180.0° |
| CAO | CAP | CAQ | CAR | 1.4° | 0.2° |
| CAO | CAP | CAQ | H17 | 178.6° | 180.0° |
| CAN | CAS | CAR | H13 | 180.0° | 180.0° |
| CAN | CAS | CAR | CAQ | 0.4° | 0.0° |
| CAN | CAS | CAR | OBB | 179.5° | 180.0° |
| CAS | CAN | CAM | H10 | 104.1° | 30.0° |
| CAS | CAN | CAM | H11 | 15.6° | 150.0° |
| CAS | CAN | CAO | H12 | 179.9° | 179.8° |
| CAP | CAT | CAU | CAV | 179.4° | 180.0° |
| CAT | CAP | CAQ | CAR | 179.9° | 179.8° |
| CAT | CAP | CAO | H12 | 0.7° | 0.0° |
| CAT | CAP | CAQ | H17 | 0.1° | 0.0° |
| CAP | CAT | CAU | H18 | 0.6° | 0.0° |
| CAP | CAT | CAY | H22 | 0.8° | 0.2° |
| CAU | CAT | CAP | CAQ | 30.7° | 0.0° |
| CAT | CAU | CAV | H18 | 180.0° | 180.0° |
| CAT | CAU | CAV | H19 | 179.5° | 180.0° |
| CAU | CAT | CAY | H22 | 179.6° | 180.0° |
| CAP | CAQ | CAR | CAS | 1.2° | 0.2° |
| CAP | CAQ | CAR | H17 | 180.0° | 179.8° |
| CAP | CAQ | CAR | OBB | 179.7° | 179.8° |
| CAQ | CAP | CAO | H12 | 179.3° | 180.0° |
| CAS | CAR | CAQ | OBB | 179.0° | 180.0° |
| CAS | CAR | OBB | CBC | 167.5° | 0.0° |
| CAS | CAR | CAQ | H17 | 178.8° | 180.0° |
| CAQ | CAR | OBB | CBC | 11.6° | 180.0° |
| CAQ | CAR | CAS | H13 | 179.6° | 180.0° |
| OBB | CAR | CAS | H13 | 0.5° | 0.0° |
| CAR | OBB | CBC | H14 | 180.0° | 60.0° |
| CAR | OBB | CBC | H15 | 60.0° | 180.0° |
| CAR | OBB | CBC | H16 | 60.0° | 60.0° |
| OBB | CAR | CAQ | H17 | 0.3° | 0.0° |
| OBB | CBC | H14 | H15 | 120.0° | 120.0° |
| OBB | CBC | H14 | H16 | 120.0° | 120.0° |
| OBB | CBC | H15 | H16 | 120.0° | 120.0° |
| H1 | CAI | H2 | H3 | 120.0° | 120.0° |
| H1 | CAI | CAH | H4 | 60.2° | 179.9° |
| H1 | CAI | CAH | H5 | 60.2° | 60.0° |
| H2 | CAI | CAH | H4 | 179.8° | 60.0° |
| H2 | CAI | CAH | H5 | 59.8° | 180.0° |
| H3 | CAI | CAH | H4 | 59.8° | 60.0° |
| H3 | CAI | CAH | H5 | 179.8° | 60.0° |
| H14 | CBC | H15 | H16 | 120.0° | 120.0° |
| H18 | CAU | CAV | H19 | 0.5° | 0.0° |
| H21 | CAX | CAY | H22 | 0.1° | 0.5° |
