U06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBD | CBB | doub | 1.21Å | 1.25Å | |
| NAI | C4 | sing | 1.38Å | 1.34Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| CBB | OBC | sing | 1.35Å | 1.25Å | |
| CBB | CAY | sing | 1.48Å | 1.39Å | |
| NAF | C2 | sing | 1.38Å | 1.33Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| CAZ | CAY | doub | 1.40Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| CAY | CAX | sing | 1.40Å | 1.39Å | Aromatic |
| CBA | CAV | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | CAK | sing | 1.43Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| CAK | CAL | trip | 1.17Å | 1.30Å | |
| C6 | CAB | sing | 1.51Å | 1.38Å | |
| CAX | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.53Å | 1.53Å | |
| CAV | CAW | sing | 1.40Å | 1.39Å | Aromatic |
| CAV | CAT | sing | 1.48Å | 1.39Å | |
| CAL | CAM | sing | 1.47Å | 1.46Å | |
| CAU | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| CAU | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.51Å | 1.38Å | |
| CAT | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | OAP | sing | 1.36Å | 1.36Å | |
| OAP | CAQ | sing | 1.43Å | 1.44Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| NAF | H6 | sing | 0.97Å | 1.00Å | |
| NAF | H7 | sing | 0.97Å | 1.00Å | |
| NAI | H8 | sing | 0.97Å | 1.00Å | |
| NAI | H9 | sing | 0.97Å | 1.00Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.08Å | 1.08Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| CAR | H16 | sing | 1.08Å | 1.08Å | |
| CAS | H17 | sing | 1.08Å | 1.08Å | |
| CAW | H18 | sing | 1.08Å | 1.08Å | |
| CAX | H19 | sing | 1.08Å | 1.08Å | |
| OBC | H20 | sing | 0.97Å | 0.95Å | |
| CAZ | H21 | sing | 1.08Å | 1.08Å | |
| CBA | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBD | CBB | OBC | 120.3° | 120.0° |
| OBD | CBB | CAY | 120.2° | 120.1° |
| NAI | C4 | N3 | 122.5° | 120.6° |
| NAI | C4 | C5 | 118.4° | 120.5° |
| C4 | NAI | H8 | 109.5° | 120.1° |
| C4 | NAI | H9 | 109.5° | 120.0° |
| C4 | N3 | C2 | 121.7° | 120.8° |
| N3 | C4 | C5 | 119.0° | 118.9° |
| N3 | C2 | NAF | 121.2° | 119.0° |
| N3 | C2 | N1 | 119.8° | 122.0° |
| OBC | CBB | CAY | 119.5° | 119.9° |
| CBB | OBC | H20 | 109.5° | 117.0° |
| CBB | CAY | CAZ | 121.0° | 120.1° |
| CBB | CAY | CAX | 118.7° | 119.9° |
| NAF | C2 | N1 | 119.0° | 119.0° |
| C2 | NAF | H6 | 109.5° | 120.0° |
| C2 | NAF | H7 | 109.5° | 120.0° |
| C4 | C5 | CAK | 124.7° | 121.0° |
| C4 | C5 | C6 | 117.8° | 118.1° |
| CAY | CAZ | CBA | 119.6° | 120.0° |
| CAZ | CAY | CAX | 120.4° | 120.0° |
| CAY | CAZ | H21 | 120.2° | 120.0° |
| CAZ | CBA | CAV | 119.8° | 120.0° |
| CBA | CAZ | H21 | 120.2° | 120.0° |
| CAZ | CBA | H22 | 120.1° | 120.0° |
| C2 | N1 | C6 | 121.0° | 121.1° |
| CAY | CAX | CAW | 120.1° | 119.9° |
| CAY | CAX | H19 | 120.0° | 120.0° |
| CBA | CAV | CAW | 120.4° | 120.0° |
| CBA | CAV | CAT | 121.4° | 120.0° |
| CAV | CBA | H22 | 120.1° | 119.9° |
| CAK | C5 | C6 | 117.5° | 120.9° |
| C5 | CAK | CAL | 176.6° | 179.9° |
| C5 | C6 | N1 | 120.7° | 119.1° |
| C5 | C6 | CAB | 118.9° | 120.4° |
| N1 | C6 | CAB | 120.3° | 120.5° |
| CAK | CAL | CAM | 179.3° | 179.9° |
| C6 | CAB | CAA | 106.1° | 109.5° |
| C6 | CAB | H4 | 110.3° | 109.5° |
| C6 | CAB | H5 | 110.3° | 109.5° |
| CAX | CAW | CAV | 119.8° | 120.1° |
| CAX | CAW | H18 | 120.1° | 120.0° |
| CAW | CAX | H19 | 120.0° | 120.0° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.5° | 109.5° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAA | CAB | H4 | 110.3° | 109.5° |
| CAA | CAB | H5 | 110.3° | 109.5° |
| CAW | CAV | CAT | 118.2° | 120.0° |
| CAV | CAW | H18 | 120.1° | 120.0° |
| CAV | CAT | CAU | 121.1° | 120.1° |
| CAV | CAT | CAS | 118.2° | 120.1° |
| CAL | CAM | CAN | 109.0° | 109.5° |
| CAL | CAM | H10 | 109.6° | 109.4° |
| CAL | CAM | H11 | 109.6° | 109.5° |
| CAT | CAU | CAN | 119.2° | 119.9° |
| CAU | CAT | CAS | 120.6° | 119.8° |
| CAT | CAU | H12 | 120.4° | 120.0° |
| CAU | CAN | CAM | 120.3° | 120.0° |
| CAU | CAN | CAO | 119.9° | 120.0° |
| CAN | CAU | H12 | 120.4° | 120.0° |
| CAM | CAN | CAO | 119.7° | 120.0° |
| CAN | CAM | H10 | 109.6° | 109.5° |
| CAN | CAM | H11 | 109.6° | 109.5° |
| CAT | CAS | CAR | 120.0° | 120.0° |
| CAT | CAS | H17 | 120.0° | 120.0° |
| CAN | CAO | CAR | 120.9° | 120.2° |
| CAN | CAO | OAP | 116.3° | 119.9° |
| CAS | CAR | CAO | 119.3° | 120.0° |
| CAS | CAR | H16 | 120.3° | 120.0° |
| CAR | CAS | H17 | 120.0° | 120.1° |
| CAR | CAO | OAP | 122.8° | 119.9° |
| CAO | CAR | H16 | 120.3° | 120.0° |
| CAO | OAP | CAQ | 109.5° | 117.0° |
| OAP | CAQ | H13 | 109.5° | 109.5° |
| OAP | CAQ | H14 | 109.5° | 109.5° |
| OAP | CAQ | H15 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H6 | NAF | H7 | 109.5° | 120.0° |
| H8 | NAI | H9 | 109.5° | 119.9° |
| H10 | CAM | H11 | 109.5° | 109.5° |
| H13 | CAQ | H14 | 109.5° | 109.5° |
| H13 | CAQ | H15 | 109.5° | 109.5° |
| H14 | CAQ | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBD | CBB | OBC | CAY | 179.1° | 179.9° |
| OBD | CBB | CAY | CAZ | 2.5° | 180.0° |
| OBD | CBB | CAY | CAX | 177.8° | 0.0° |
| OBD | CBB | OBC | H20 | 0.0° | 0.0° |
| NAI | C4 | N3 | C5 | 179.8° | 179.7° |
| NAI | C4 | N3 | C2 | 179.1° | 179.8° |
| NAI | C4 | C5 | CAK | 0.5° | 0.3° |
| NAI | C4 | C5 | C6 | 179.2° | 179.7° |
| C4 | NAI | H8 | H9 | 120.0° | 179.9° |
| C4 | N3 | C2 | NAF | 179.4° | 180.0° |
| C4 | N3 | C2 | N1 | 0.8° | 0.1° |
| N3 | C4 | C5 | CAK | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | NAI | H8 | 0.0° | 179.7° |
| N3 | C4 | NAI | H9 | 120.0° | 0.2° |
| N3 | C2 | NAF | N1 | 179.8° | 179.9° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| N3 | C2 | N1 | C6 | 0.8° | 0.0° |
| N3 | C2 | NAF | H6 | 0.0° | 0.0° |
| N3 | C2 | NAF | H7 | 120.0° | 179.9° |
| OBC | CBB | CAY | CAZ | 176.6° | 0.1° |
| OBC | CBB | CAY | CAX | 3.0° | 180.0° |
| CBB | CAY | CAZ | CAX | 179.7° | 179.9° |
| CBB | CAY | CAZ | CBA | 180.0° | 179.7° |
| CBB | CAY | CAX | CAW | 179.7° | 180.0° |
| CBB | CAY | CAX | H19 | 0.3° | 0.0° |
| CAY | CBB | OBC | H20 | 179.1° | 180.0° |
| CBB | CAY | CAZ | H21 | 0.0° | 0.1° |
| NAF | C2 | N1 | C6 | 179.4° | 180.0° |
| C2 | NAF | H6 | H7 | 120.0° | 179.9° |
| C4 | C5 | CAK | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | N1 | 0.7° | 0.0° |
| C4 | C5 | CAK | CAL | 177.9° | 62.3° |
| C4 | C5 | C6 | CAB | 179.4° | 179.9° |
| C5 | C4 | NAI | H8 | 179.8° | 0.1° |
| C5 | C4 | NAI | H9 | 59.8° | 180.0° |
| CAY | CAZ | CBA | H21 | 180.0° | 179.8° |
| CAY | CAZ | CBA | CAV | 0.7° | 0.6° |
| CAZ | CAY | CAX | CAW | 0.0° | 0.0° |
| CAZ | CAY | CAX | H19 | 180.0° | 180.0° |
| CAY | CAZ | CBA | H22 | 179.3° | 179.9° |
| CBA | CAZ | CAY | CAX | 0.4° | 0.3° |
| CAZ | CBA | CAV | H22 | 180.0° | 179.4° |
| CAZ | CBA | CAV | CAW | 0.7° | 0.6° |
| CAZ | CBA | CAV | CAT | 179.9° | 179.7° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | CAB | 179.5° | 179.9° |
| N1 | C2 | NAF | H6 | 179.8° | 180.0° |
| N1 | C2 | NAF | H7 | 59.8° | 0.0° |
| CAY | CAX | CAW | H19 | 180.0° | 180.0° |
| CAY | CAX | CAW | CAV | 0.1° | 0.0° |
| CAY | CAX | CAW | H18 | 179.9° | 180.0° |
| CAX | CAY | CAZ | H21 | 179.6° | 180.0° |
| CBA | CAV | CAW | CAX | 0.4° | 0.3° |
| CBA | CAV | CAW | CAT | 179.4° | 179.7° |
| CBA | CAV | CAT | CAU | 4.1° | 0.3° |
| CBA | CAV | CAT | CAS | 175.8° | 179.7° |
| CBA | CAV | CAW | H18 | 179.5° | 179.7° |
| CAV | CBA | CAZ | H21 | 179.3° | 179.6° |
| CAK | C5 | C6 | N1 | 179.6° | 180.0° |
| CAK | C5 | C6 | CAB | 0.9° | 0.1° |
| C5 | CAK | CAL | CAM | 9.7° | 155.3° |
| C5 | C6 | N1 | CAB | 178.7° | 179.9° |
| C6 | C5 | CAK | CAL | 1.8° | 117.7° |
| C5 | C6 | CAB | CAA | 85.4° | 90.0° |
| C5 | C6 | CAB | H4 | 34.1° | 150.0° |
| C5 | C6 | CAB | H5 | 155.1° | 30.0° |
| N1 | C6 | CAB | CAA | 93.4° | 90.1° |
| N1 | C6 | CAB | H4 | 147.2° | 29.9° |
| N1 | C6 | CAB | H5 | 26.1° | 149.9° |
| CAK | CAL | CAM | CAN | 42.2° | 87.0° |
| CAK | CAL | CAM | H10 | 162.2° | 153.0° |
| CAK | CAL | CAM | H11 | 77.7° | 33.0° |
| C6 | CAB | CAA | H4 | 119.5° | 120.0° |
| C6 | CAB | CAA | H5 | 119.5° | 120.0° |
| C6 | CAB | CAA | H1 | 180.0° | 60.0° |
| C6 | CAB | CAA | H2 | 60.0° | 60.0° |
| C6 | CAB | CAA | H3 | 60.0° | 180.0° |
| C6 | CAB | H4 | H5 | 121.5° | 120.0° |
| CAX | CAW | CAV | H18 | 180.0° | 180.0° |
| CAX | CAW | CAV | CAT | 179.8° | 180.0° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAB | H4 | H5 | 121.6° | 120.0° |
| CAW | CAV | CAT | CAU | 175.3° | 180.0° |
| CAW | CAV | CAT | CAS | 4.8° | 0.0° |
| CAV | CAW | CAX | H19 | 179.9° | 180.0° |
| CAW | CAV | CBA | H22 | 179.3° | 180.0° |
| CAV | CAT | CAU | CAS | 180.0° | 180.0° |
| CAV | CAT | CAU | CAN | 179.8° | 180.0° |
| CAV | CAT | CAS | CAR | 179.5° | 179.7° |
| CAV | CAT | CAU | H12 | 0.2° | 0.1° |
| CAV | CAT | CAS | H17 | 0.5° | 0.0° |
| CAT | CAV | CAW | H18 | 0.2° | 0.0° |
| CAT | CAV | CBA | H22 | 0.1° | 0.4° |
| CAL | CAM | CAN | CAU | 41.2° | 94.8° |
| CAL | CAM | CAN | H10 | 119.9° | 119.9° |
| CAL | CAM | CAN | H11 | 119.9° | 120.1° |
| CAL | CAM | CAN | CAO | 139.7° | 84.9° |
| CAL | CAM | H10 | H11 | 120.2° | 120.0° |
| CAT | CAU | CAN | H12 | 180.0° | 179.9° |
| CAT | CAU | CAN | CAM | 179.4° | 180.0° |
| CAT | CAU | CAN | CAO | 0.3° | 0.2° |
| CAU | CAT | CAS | CAR | 0.6° | 0.3° |
| CAU | CAT | CAS | H17 | 179.4° | 179.9° |
| CAU | CAN | CAM | CAO | 179.1° | 179.7° |
| CAN | CAU | CAT | CAS | 0.3° | 0.0° |
| CAU | CAN | CAO | CAR | 0.5° | 0.3° |
| CAU | CAN | CAO | OAP | 179.8° | 179.7° |
| CAU | CAN | CAM | H10 | 78.8° | 145.3° |
| CAU | CAN | CAM | H11 | 161.1° | 25.3° |
| CAM | CAN | CAO | CAR | 179.6° | 180.0° |
| CAM | CAN | CAO | OAP | 0.7° | 0.0° |
| CAN | CAM | H10 | H11 | 120.2° | 120.0° |
| CAM | CAN | CAU | H12 | 0.7° | 0.0° |
| CAT | CAS | CAR | H17 | 180.0° | 179.8° |
| CAT | CAS | CAR | CAO | 0.4° | 0.3° |
| CAS | CAT | CAU | H12 | 179.7° | 180.0° |
| CAT | CAS | CAR | H16 | 179.6° | 179.7° |
| CAN | CAO | CAR | CAS | 0.2° | 0.0° |
| CAN | CAO | CAR | OAP | 179.7° | 180.0° |
| CAN | CAO | OAP | CAQ | 174.5° | 180.0° |
| CAO | CAN | CAM | H10 | 100.3° | 35.0° |
| CAO | CAN | CAM | H11 | 19.8° | 155.0° |
| CAO | CAN | CAU | H12 | 179.8° | 179.7° |
| CAN | CAO | CAR | H16 | 179.9° | 180.0° |
| CAS | CAR | CAO | H16 | 180.0° | 180.0° |
| CAS | CAR | CAO | OAP | 179.8° | 180.0° |
| CAR | CAO | OAP | CAQ | 5.2° | 0.0° |
| CAO | CAR | CAS | H17 | 179.6° | 180.0° |
| CAO | OAP | CAQ | H13 | 180.0° | 180.0° |
| CAO | OAP | CAQ | H14 | 60.0° | 59.9° |
| CAO | OAP | CAQ | H15 | 60.0° | 60.0° |
| OAP | CAO | CAR | H16 | 0.2° | 0.0° |
| OAP | CAQ | H13 | H14 | 120.0° | 120.0° |
| OAP | CAQ | H13 | H15 | 120.0° | 120.0° |
| OAP | CAQ | H14 | H15 | 120.0° | 119.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAB | H4 | 60.5° | 180.0° |
| H1 | CAA | CAB | H5 | 60.5° | 60.0° |
| H2 | CAA | CAB | H4 | 179.5° | 60.0° |
| H2 | CAA | CAB | H5 | 59.5° | NaN° |
| H3 | CAA | CAB | H4 | 59.5° | 60.0° |
| H3 | CAA | CAB | H5 | 179.4° | 60.0° |
| H13 | CAQ | H14 | H15 | 120.0° | 120.0° |
| H16 | CAR | CAS | H17 | 0.4° | 0.1° |
| H18 | CAW | CAX | H19 | 0.1° | 0.0° |
| H21 | CAZ | CBA | H22 | 0.7° | 0.3° |
