W73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.37Å | 1.37Å | Aromatic |
| CAT | CAU | sing | 1.36Å | 1.38Å | Aromatic |
| CAV | CAR | doub | 1.40Å | 1.38Å | Aromatic |
| CAU | CAS | doub | 1.40Å | 1.38Å | Aromatic |
| CAR | CAS | sing | 1.41Å | 1.44Å | Aromatic |
| CAR | CAQ | sing | 1.47Å | 1.42Å | Aromatic |
| CAS | CAN | sing | 1.41Å | 1.39Å | Aromatic |
| CBA | CAQ | doub | 1.40Å | 1.41Å | Aromatic |
| CBA | CAZ | sing | 1.37Å | 1.41Å | Aromatic |
| CAQ | CAP | sing | 1.41Å | 1.38Å | Aromatic |
| CAN | CAM | sing | 1.51Å | 1.47Å | |
| CAN | CAO | doub | 1.35Å | 1.40Å | Aromatic |
| CAZ | CAY | doub | 1.39Å | 1.41Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.58Å | |
| CAP | CAO | sing | 1.41Å | 1.41Å | Aromatic |
| CAP | CAX | doub | 1.40Å | 1.40Å | Aromatic |
| CAY | CAX | sing | 1.36Å | 1.42Å | Aromatic |
| CAL | C5 | sing | 1.51Å | 1.40Å | |
| O6 | C6 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | doub | 1.36Å | 1.38Å | |
| C6 | N1 | sing | 1.35Å | 1.41Å | |
| OAK | CAI | doub | 1.21Å | 1.23Å | |
| C4 | CAI | sing | 1.48Å | 1.45Å | |
| C4 | N3 | sing | 1.38Å | 1.48Å | |
| CAI | OAJ | sing | 1.35Å | 1.21Å | |
| N1 | C2 | sing | 1.34Å | 1.40Å | |
| N3 | C2 | sing | 1.34Å | 1.39Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| OAJ | H1 | sing | 0.97Å | 0.95Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAU | H8 | sing | 1.08Å | 1.08Å | |
| CAT | H9 | sing | 1.08Å | 1.08Å | |
| CAW | H10 | sing | 1.08Å | 1.08Å | |
| CAV | H11 | sing | 1.08Å | 1.08Å | |
| CBA | H12 | sing | 1.08Å | 1.08Å | |
| CAZ | H13 | sing | 1.08Å | 1.08Å | |
| CAY | H14 | sing | 1.08Å | 1.08Å | |
| CAX | H15 | sing | 1.08Å | 1.08Å | |
| CAO | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAW | CAV | 120.7° | 120.7° |
| CAW | CAT | CAU | 120.1° | 120.9° |
| CAW | CAT | H9 | 120.0° | 119.6° |
| CAT | CAW | H10 | 119.6° | 119.6° |
| CAW | CAV | CAR | 120.2° | 119.7° |
| CAV | CAW | H10 | 119.6° | 119.7° |
| CAW | CAV | H11 | 119.9° | 120.1° |
| CAT | CAU | CAS | 120.2° | 119.8° |
| CAT | CAU | H8 | 119.9° | 120.1° |
| CAU | CAT | H9 | 120.0° | 119.6° |
| CAV | CAR | CAS | 119.3° | 119.7° |
| CAV | CAR | CAQ | 118.6° | 121.6° |
| CAR | CAV | H11 | 119.9° | 120.1° |
| CAU | CAS | CAR | 119.5° | 119.1° |
| CAU | CAS | CAN | 118.6° | 121.0° |
| CAS | CAU | H8 | 119.9° | 120.1° |
| CAS | CAR | CAQ | 122.0° | 118.7° |
| CAR | CAS | CAN | 121.8° | 119.8° |
| CAR | CAQ | CBA | 125.2° | 121.6° |
| CAR | CAQ | CAP | 116.0° | 118.7° |
| CAS | CAN | CAM | 128.3° | 119.3° |
| CAS | CAN | CAO | 113.9° | 121.5° |
| CAQ | CBA | CAZ | 122.4° | 119.7° |
| CBA | CAQ | CAP | 118.8° | 119.7° |
| CAQ | CBA | H12 | 118.8° | 120.1° |
| CBA | CAZ | CAY | 118.3° | 120.7° |
| CAZ | CBA | H12 | 118.8° | 120.1° |
| CBA | CAZ | H13 | 120.8° | 119.6° |
| CAQ | CAP | CAO | 120.5° | 119.9° |
| CAQ | CAP | CAX | 120.0° | 119.1° |
| CAM | CAN | CAO | 117.8° | 119.3° |
| CAN | CAM | CAL | 105.5° | 109.5° |
| CAN | CAM | H6 | 110.5° | 109.4° |
| CAN | CAM | H7 | 110.5° | 109.5° |
| CAN | CAO | CAP | 125.7° | 121.5° |
| CAN | CAO | H16 | 117.2° | 119.3° |
| CAZ | CAY | CAX | 118.8° | 120.9° |
| CAY | CAZ | H13 | 120.9° | 119.6° |
| CAZ | CAY | H14 | 120.6° | 119.6° |
| CAM | CAL | C5 | 111.5° | 109.5° |
| CAM | CAL | H4 | 108.9° | 109.5° |
| CAM | CAL | H5 | 109.0° | 109.5° |
| CAL | CAM | H6 | 110.5° | 109.5° |
| CAL | CAM | H7 | 110.4° | 109.5° |
| CAO | CAP | CAX | 119.5° | 121.0° |
| CAP | CAO | H16 | 117.1° | 119.3° |
| CAP | CAX | CAY | 121.6° | 119.8° |
| CAP | CAX | H15 | 119.2° | 120.1° |
| CAX | CAY | H14 | 120.6° | 119.5° |
| CAY | CAX | H15 | 119.2° | 120.1° |
| CAL | C5 | C6 | 122.3° | 120.8° |
| CAL | C5 | C4 | 121.0° | 120.8° |
| C5 | CAL | H4 | 108.9° | 109.5° |
| C5 | CAL | H5 | 109.0° | 109.4° |
| O6 | C6 | C5 | 123.0° | 120.6° |
| O6 | C6 | N1 | 117.2° | 120.6° |
| C6 | C5 | C4 | 116.7° | 118.4° |
| C5 | C6 | N1 | 119.8° | 118.8° |
| C5 | C4 | CAI | 125.9° | 120.3° |
| C5 | C4 | N3 | 121.5° | 119.4° |
| C6 | N1 | C2 | 124.6° | 120.4° |
| C6 | N1 | H2 | 117.7° | 119.8° |
| OAK | CAI | C4 | 120.1° | 120.0° |
| OAK | CAI | OAJ | 121.3° | 120.0° |
| CAI | C4 | N3 | 112.6° | 120.3° |
| C4 | CAI | OAJ | 118.6° | 120.0° |
| C4 | N3 | C2 | 121.8° | 121.2° |
| C4 | N3 | H17 | 119.1° | 119.4° |
| CAI | OAJ | H1 | 109.5° | 117.0° |
| N1 | C2 | N3 | 115.2° | 121.7° |
| N1 | C2 | O2 | 125.8° | 119.1° |
| C2 | N1 | H2 | 117.7° | 119.8° |
| N3 | C2 | O2 | 119.0° | 119.2° |
| C2 | N3 | H17 | 119.1° | 119.3° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H6 | CAM | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAW | CAV | H10 | 180.0° | 179.9° |
| CAW | CAT | CAU | H9 | 180.0° | 179.9° |
| CAT | CAW | CAV | CAR | 0.4° | 0.1° |
| CAW | CAT | CAU | CAS | 1.3° | 0.0° |
| CAW | CAT | CAU | H8 | 178.7° | 179.9° |
| CAT | CAW | CAV | H11 | 179.6° | 180.0° |
| CAV | CAW | CAT | CAU | 2.3° | 0.1° |
| CAW | CAV | CAR | H11 | 180.0° | 179.9° |
| CAW | CAV | CAR | CAS | 2.3° | 0.0° |
| CAW | CAV | CAR | CAQ | 178.2° | 179.9° |
| CAV | CAW | CAT | H9 | 177.7° | 180.0° |
| CAT | CAU | CAS | H8 | 180.0° | 180.0° |
| CAT | CAU | CAS | CAR | 1.4° | 0.0° |
| CAT | CAU | CAS | CAN | 178.9° | 180.0° |
| CAU | CAT | CAW | H10 | 177.7° | 180.0° |
| CAV | CAR | CAS | CAU | 3.2° | 0.0° |
| CAV | CAR | CAS | CAQ | 175.8° | 180.0° |
| CAV | CAR | CAS | CAN | 179.4° | 180.0° |
| CAV | CAR | CAQ | CBA | 0.6° | 0.0° |
| CAV | CAR | CAQ | CAP | 178.3° | 180.0° |
| CAR | CAV | CAW | H10 | 179.6° | 180.0° |
| CAU | CAS | CAR | CAN | 177.4° | 180.0° |
| CAU | CAS | CAR | CAQ | 179.0° | 180.0° |
| CAU | CAS | CAN | CAM | 3.3° | 0.0° |
| CAU | CAS | CAN | CAO | 179.5° | 179.7° |
| CAS | CAU | CAT | H9 | 178.7° | 179.9° |
| CAS | CAR | CAQ | CBA | 176.4° | 180.0° |
| CAS | CAR | CAQ | CAP | 2.4° | 0.0° |
| CAR | CAS | CAN | CAM | 179.3° | 180.0° |
| CAR | CAS | CAN | CAO | 2.1° | 0.3° |
| CAR | CAS | CAU | H8 | 178.6° | 180.0° |
| CAS | CAR | CAV | H11 | 177.7° | 180.0° |
| CAQ | CAR | CAS | CAN | 3.6° | 0.0° |
| CAR | CAQ | CBA | CAP | 178.8° | 179.9° |
| CAR | CAQ | CBA | CAZ | 177.6° | 180.0° |
| CAR | CAQ | CAP | CAO | 0.1° | 0.2° |
| CAR | CAQ | CAP | CAX | 179.0° | 180.0° |
| CAQ | CAR | CAV | H11 | 1.7° | 0.0° |
| CAR | CAQ | CBA | H12 | 2.4° | 0.1° |
| CAS | CAN | CAM | CAO | 177.1° | 179.7° |
| CAS | CAN | CAM | CAL | 91.1° | 84.3° |
| CAS | CAN | CAO | CAP | 0.3° | 0.5° |
| CAS | CAN | CAM | H6 | 149.5° | 35.7° |
| CAS | CAN | CAM | H7 | 28.2° | 155.7° |
| CAN | CAS | CAU | H8 | 1.1° | 0.0° |
| CAS | CAN | CAO | H16 | 179.7° | 179.7° |
| CAQ | CBA | CAZ | H12 | 180.0° | 179.9° |
| CAQ | CBA | CAZ | CAY | 2.7° | 0.0° |
| CBA | CAQ | CAP | CAO | 178.8° | 179.7° |
| CBA | CAQ | CAP | CAX | 2.1° | 0.1° |
| CAQ | CBA | CAZ | H13 | 177.3° | 179.9° |
| CAZ | CBA | CAQ | CAP | 3.5° | 0.1° |
| CBA | CAZ | CAY | H13 | 180.0° | 179.9° |
| CBA | CAZ | CAY | CAX | 0.4° | 0.0° |
| CBA | CAZ | CAY | H14 | 179.6° | 179.9° |
| CAQ | CAP | CAO | CAN | 1.3° | 0.5° |
| CAQ | CAP | CAO | CAX | 179.1° | 179.8° |
| CAQ | CAP | CAX | CAY | 0.1° | 0.0° |
| CAP | CAQ | CBA | H12 | 176.4° | 180.0° |
| CAQ | CAP | CAX | H15 | 179.8° | 179.9° |
| CAQ | CAP | CAO | H16 | 178.7° | 179.7° |
| CAN | CAM | CAL | H6 | 119.4° | 119.9° |
| CAN | CAM | CAL | H7 | 119.4° | 120.0° |
| CAM | CAN | CAO | CAP | 177.2° | 179.8° |
| CAN | CAM | CAL | C5 | 102.0° | 176.2° |
| CAN | CAM | CAL | H4 | 137.7° | 63.8° |
| CAN | CAM | CAL | H5 | 18.3° | 56.2° |
| CAN | CAM | H6 | H7 | 121.8° | 120.0° |
| CAM | CAN | CAO | H16 | 2.8° | 0.0° |
| CAO | CAN | CAM | CAL | 86.0° | 96.0° |
| CAN | CAO | CAP | H16 | 180.0° | 179.8° |
| CAN | CAO | CAP | CAX | 179.5° | 179.7° |
| CAO | CAN | CAM | H6 | 33.4° | 144.0° |
| CAO | CAN | CAM | H7 | 154.6° | 24.0° |
| CAZ | CAY | CAX | CAP | 1.0° | 0.0° |
| CAZ | CAY | CAX | H14 | 180.0° | 179.9° |
| CAY | CAZ | CBA | H12 | 177.3° | 180.0° |
| CAZ | CAY | CAX | H15 | 179.0° | 179.9° |
| CAM | CAL | C5 | H4 | 120.3° | 120.0° |
| CAM | CAL | C5 | H5 | 120.3° | 120.0° |
| CAM | CAL | C5 | C6 | 67.7° | 91.6° |
| CAM | CAL | C5 | C4 | 110.4° | 88.8° |
| CAM | CAL | H4 | H5 | 119.1° | 120.0° |
| CAL | CAM | H6 | H7 | 121.8° | 120.0° |
| CAO | CAP | CAX | CAY | 179.0° | 179.8° |
| CAO | CAP | CAX | H15 | 1.0° | 0.3° |
| CAP | CAX | CAY | H15 | 180.0° | 179.9° |
| CAP | CAX | CAY | H14 | 179.0° | 179.9° |
| CAX | CAP | CAO | H16 | 0.5° | 0.0° |
| CAX | CAY | CAZ | H13 | 179.6° | 179.9° |
| CAL | C5 | C6 | O6 | 2.5° | 0.2° |
| CAL | C5 | C6 | C4 | 178.2° | 179.6° |
| CAL | C5 | C6 | N1 | 179.9° | 180.0° |
| CAL | C5 | C4 | CAI | 0.1° | 0.2° |
| CAL | C5 | C4 | N3 | 180.0° | 179.9° |
| C5 | CAL | H4 | H5 | 119.1° | 120.0° |
| C5 | CAL | CAM | H6 | 17.4° | 56.3° |
| C5 | CAL | CAM | H7 | 138.6° | 63.7° |
| O6 | C6 | C5 | N1 | 177.4° | 179.7° |
| O6 | C6 | C5 | C4 | 179.3° | 179.8° |
| O6 | C6 | N1 | C2 | 178.0° | 179.9° |
| O6 | C6 | N1 | H2 | 2.0° | 0.1° |
| C6 | C5 | C4 | CAI | 178.4° | 179.8° |
| C6 | C5 | C4 | N3 | 1.8° | 0.5° |
| C5 | C6 | N1 | C2 | 4.5° | 0.2° |
| C5 | C6 | N1 | H2 | 175.5° | 179.8° |
| C6 | C5 | CAL | H4 | 52.5° | 148.4° |
| C6 | C5 | CAL | H5 | 171.9° | 28.4° |
| C4 | C5 | C6 | N1 | 1.9° | 0.5° |
| C5 | C4 | CAI | OAK | 54.2° | 6.5° |
| C5 | C4 | CAI | N3 | 179.8° | 179.7° |
| C5 | C4 | CAI | OAJ | 126.5° | 173.6° |
| C5 | C4 | N3 | C2 | 4.2° | 0.2° |
| C4 | C5 | CAL | H4 | 129.3° | 31.2° |
| C4 | C5 | CAL | H5 | 10.0° | 151.2° |
| C5 | C4 | N3 | H17 | 175.8° | 179.8° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 6.4° | 0.0° |
| C6 | N1 | C2 | O2 | 172.9° | 180.0° |
| OAK | CAI | C4 | OAJ | 179.3° | 179.9° |
| OAK | CAI | C4 | N3 | 125.6° | 173.3° |
| OAK | CAI | OAJ | H1 | 0.0° | 0.1° |
| CAI | C4 | N3 | C2 | 176.0° | 180.0° |
| C4 | CAI | OAJ | H1 | 179.3° | 180.0° |
| CAI | C4 | N3 | H17 | 4.0° | 0.0° |
| N3 | C4 | CAI | OAJ | 53.6° | 6.7° |
| C4 | N3 | C2 | N1 | 6.1° | 0.0° |
| C4 | N3 | C2 | H17 | 180.0° | 180.0° |
| C4 | N3 | C2 | O2 | 173.2° | 180.0° |
| N1 | C2 | N3 | O2 | 179.4° | 180.0° |
| N1 | C2 | N3 | H17 | 173.9° | 180.0° |
| N3 | C2 | N1 | H2 | 173.6° | 180.0° |
| O2 | C2 | N1 | H2 | 7.1° | 0.0° |
| O2 | C2 | N3 | H17 | 6.7° | 0.0° |
| H4 | CAL | CAM | H6 | 102.9° | 176.3° |
| H4 | CAL | CAM | H7 | 18.3° | 56.3° |
| H5 | CAL | CAM | H6 | 137.7° | 63.7° |
| H5 | CAL | CAM | H7 | 101.1° | 176.3° |
| H8 | CAU | CAT | H9 | 1.3° | 0.0° |
| H9 | CAT | CAW | H10 | 2.3° | 0.1° |
| H10 | CAW | CAV | H11 | 0.4° | 0.1° |
| H12 | CBA | CAZ | H13 | 2.7° | 0.1° |
| H13 | CAZ | CAY | H14 | 0.4° | 0.1° |
| H14 | CAY | CAX | H15 | 1.0° | 0.0° |
