W76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAN | sing | 1.51Å | 1.40Å | |
| CAM | CAL | sing | 1.53Å | 1.50Å | |
| CAN | CAS | doub | 1.38Å | 1.41Å | Aromatic |
| CAQ | CAR | doub | 1.39Å | 1.41Å | Aromatic |
| CAS | CAR | sing | 1.39Å | 1.41Å | Aromatic |
| CAR | OAT | sing | 1.36Å | 1.35Å | |
| OAT | CAU | sing | 1.43Å | 1.45Å | |
| CAL | C5 | sing | 1.51Å | 1.49Å | |
| O6 | C6 | doub | 1.22Å | 1.22Å | |
| C5 | C6 | sing | 1.47Å | 1.40Å | |
| C5 | C4 | doub | 1.36Å | 1.37Å | |
| C6 | N1 | sing | 1.35Å | 1.39Å | |
| C4 | CAI | sing | 1.48Å | 1.47Å | |
| C4 | N3 | sing | 1.38Å | 1.42Å | |
| N1 | C2 | sing | 1.34Å | 1.35Å | |
| OAK | CAI | doub | 1.21Å | 1.28Å | |
| CAI | OAJ | sing | 1.35Å | 1.29Å | |
| C2 | N3 | sing | 1.34Å | 1.38Å | |
| C2 | O2 | doub | 1.22Å | 1.28Å | |
| 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 | |
| CAS | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAU | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAO | CAN | 125.0° | 120.1° |
| CAO | CAP | CAQ | 123.7° | 120.1° |
| CAP | CAO | H9 | 117.5° | 120.0° |
| CAO | CAP | H10 | 118.2° | 120.0° |
| CAO | CAN | CAM | 121.7° | 120.0° |
| CAO | CAN | CAS | 111.3° | 120.1° |
| CAN | CAO | H9 | 117.5° | 119.9° |
| CAP | CAQ | CAR | 113.8° | 120.0° |
| CAQ | CAP | H10 | 118.2° | 120.0° |
| CAP | CAQ | H11 | 123.1° | 120.0° |
| CAN | CAM | CAL | 111.0° | 109.4° |
| CAM | CAN | CAS | 126.8° | 120.0° |
| CAN | CAM | H6 | 109.1° | 109.5° |
| CAN | CAM | H7 | 109.1° | 109.5° |
| CAM | CAL | C5 | 109.0° | 109.5° |
| CAM | CAL | H4 | 109.6° | 109.5° |
| CAM | CAL | H5 | 109.6° | 109.5° |
| CAL | CAM | H6 | 109.1° | 109.4° |
| CAL | CAM | H7 | 109.1° | 109.5° |
| CAN | CAS | CAR | 124.4° | 119.9° |
| CAN | CAS | H8 | 117.8° | 120.0° |
| CAQ | CAR | CAS | 121.7° | 119.9° |
| CAQ | CAR | OAT | 125.8° | 120.0° |
| CAR | CAQ | H11 | 123.1° | 120.1° |
| CAS | CAR | OAT | 112.4° | 120.1° |
| CAR | CAS | H8 | 117.8° | 120.0° |
| CAR | OAT | CAU | 119.8° | 117.0° |
| OAT | CAU | H12 | 109.5° | 109.5° |
| OAT | CAU | H13 | 109.5° | 109.5° |
| OAT | CAU | H14 | 109.4° | 109.4° |
| CAL | C5 | C6 | 122.4° | 120.8° |
| CAL | C5 | C4 | 118.9° | 120.8° |
| C5 | CAL | H4 | 109.6° | 109.5° |
| C5 | CAL | H5 | 109.6° | 109.4° |
| O6 | C6 | C5 | 124.5° | 120.6° |
| O6 | C6 | N1 | 116.1° | 120.6° |
| C6 | C5 | C4 | 118.7° | 118.4° |
| C5 | C6 | N1 | 119.3° | 118.8° |
| C5 | C4 | CAI | 127.3° | 120.3° |
| C5 | C4 | N3 | 120.8° | 119.4° |
| C6 | N1 | C2 | 122.4° | 120.5° |
| C6 | N1 | H2 | 118.8° | 119.8° |
| CAI | C4 | N3 | 111.9° | 120.3° |
| C4 | CAI | OAK | 121.3° | 120.0° |
| C4 | CAI | OAJ | 113.6° | 120.0° |
| C4 | N3 | C2 | 119.6° | 121.2° |
| C4 | N3 | H15 | 120.2° | 119.4° |
| N1 | C2 | N3 | 119.1° | 121.7° |
| N1 | C2 | O2 | 120.7° | 119.1° |
| C2 | N1 | H2 | 118.8° | 119.7° |
| OAK | CAI | OAJ | 125.1° | 120.0° |
| CAI | OAJ | H1 | 109.5° | 117.0° |
| N3 | C2 | O2 | 120.0° | 119.1° |
| C2 | N3 | H15 | 120.2° | 119.4° |
| H4 | CAL | H5 | 109.5° | 109.4° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H12 | CAU | H13 | 109.5° | 109.5° |
| H12 | CAU | H14 | 109.5° | 109.4° |
| H13 | CAU | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAO | CAN | H9 | 180.0° | 180.0° |
| CAO | CAP | CAQ | H10 | 180.0° | 180.0° |
| CAP | CAO | CAN | CAM | 176.3° | 180.0° |
| CAP | CAO | CAN | CAS | 0.8° | 0.3° |
| CAO | CAP | CAQ | CAR | 3.1° | 0.2° |
| CAO | CAP | CAQ | H11 | 176.9° | 180.0° |
| CAN | CAO | CAP | CAQ | 1.9° | 0.0° |
| CAO | CAN | CAM | CAS | 174.8° | 179.7° |
| CAO | CAN | CAM | CAL | 124.0° | 90.3° |
| CAO | CAN | CAS | CAR | 2.1° | 0.3° |
| CAO | CAN | CAM | H6 | 3.8° | 149.7° |
| CAO | CAN | CAM | H7 | 115.7° | 29.7° |
| CAO | CAN | CAS | H8 | 177.9° | 179.8° |
| CAN | CAO | CAP | H10 | 178.1° | 180.0° |
| CAP | CAQ | CAR | H11 | 180.0° | 179.7° |
| CAP | CAQ | CAR | CAS | 1.8° | 0.2° |
| CAP | CAQ | CAR | OAT | 176.5° | 179.7° |
| CAQ | CAP | CAO | H9 | 178.1° | 180.0° |
| CAN | CAM | CAL | H6 | 120.2° | 120.0° |
| CAN | CAM | CAL | H7 | 120.2° | 120.0° |
| CAM | CAN | CAS | CAR | 177.4° | 180.0° |
| CAN | CAM | CAL | C5 | 57.9° | 180.0° |
| CAN | CAM | CAL | H4 | 177.8° | 60.0° |
| CAN | CAM | CAL | H5 | 62.0° | 60.0° |
| CAN | CAM | H6 | H7 | 119.3° | 120.1° |
| CAM | CAN | CAS | H8 | 2.6° | 0.1° |
| CAM | CAN | CAO | H9 | 3.7° | 0.0° |
| CAL | CAM | CAN | CAS | 50.8° | 90.0° |
| CAM | CAL | C5 | H4 | 119.9° | 120.0° |
| CAM | CAL | C5 | H5 | 120.0° | 120.0° |
| CAM | CAL | C5 | C6 | 64.6° | 88.2° |
| CAM | CAL | C5 | C4 | 114.0° | 91.4° |
| CAM | CAL | H4 | H5 | 120.2° | 120.0° |
| CAL | CAM | H6 | H7 | 119.3° | 120.0° |
| CAN | CAS | CAR | CAQ | 0.9° | 0.1° |
| CAN | CAS | CAR | H8 | 180.0° | 179.9° |
| CAN | CAS | CAR | OAT | 179.3° | 180.0° |
| CAS | CAN | CAM | H6 | 171.0° | 29.9° |
| CAS | CAN | CAM | H7 | 69.4° | 150.0° |
| CAS | CAN | CAO | H9 | 179.2° | 179.7° |
| CAQ | CAR | CAS | OAT | 178.4° | 180.0° |
| CAQ | CAR | OAT | CAU | 18.4° | 0.0° |
| CAQ | CAR | CAS | H8 | 179.1° | 180.0° |
| CAR | CAQ | CAP | H10 | 176.9° | 179.7° |
| CAS | CAR | OAT | CAU | 160.0° | 180.0° |
| CAS | CAR | CAQ | H11 | 178.3° | 180.0° |
| OAT | CAR | CAS | H8 | 0.7° | 0.1° |
| OAT | CAR | CAQ | H11 | 3.5° | 0.0° |
| CAR | OAT | CAU | H12 | 180.0° | 59.9° |
| CAR | OAT | CAU | H13 | 60.0° | 180.0° |
| CAR | OAT | CAU | H14 | 60.0° | 60.0° |
| OAT | CAU | H12 | H13 | 120.0° | 120.0° |
| OAT | CAU | H12 | H14 | 120.0° | 119.9° |
| OAT | CAU | H13 | H14 | 120.0° | 120.0° |
| CAL | C5 | C6 | O6 | 1.2° | 0.2° |
| CAL | C5 | C6 | C4 | 178.6° | 179.5° |
| CAL | C5 | C6 | N1 | 177.3° | 180.0° |
| CAL | C5 | C4 | CAI | 0.6° | 0.3° |
| CAL | C5 | C4 | N3 | 178.9° | 180.0° |
| C5 | CAL | H4 | H5 | 120.2° | 119.9° |
| C5 | CAL | CAM | H6 | 62.3° | 60.0° |
| C5 | CAL | CAM | H7 | 178.2° | 60.0° |
| O6 | C6 | C5 | N1 | 176.1° | 179.8° |
| O6 | C6 | C5 | C4 | 177.3° | 179.8° |
| O6 | C6 | N1 | C2 | 176.6° | 180.0° |
| O6 | C6 | N1 | H2 | 3.4° | 0.0° |
| C6 | C5 | C4 | CAI | 179.2° | 179.8° |
| C6 | C5 | C4 | N3 | 0.3° | 0.5° |
| C5 | C6 | N1 | C2 | 0.2° | 0.2° |
| C5 | C6 | N1 | H2 | 179.8° | 179.8° |
| C6 | C5 | CAL | H4 | 55.3° | 31.9° |
| C6 | C5 | CAL | H5 | 175.5° | 151.8° |
| C4 | C5 | C6 | N1 | 1.2° | 0.4° |
| C5 | C4 | CAI | N3 | 179.5° | 179.7° |
| C5 | C4 | CAI | OAK | 45.8° | 6.2° |
| C5 | C4 | CAI | OAJ | 131.0° | 173.7° |
| C5 | C4 | N3 | C2 | 2.8° | 0.3° |
| C4 | C5 | CAL | H4 | 126.1° | 148.6° |
| C4 | C5 | CAL | H5 | 6.0° | 28.7° |
| C5 | C4 | N3 | H15 | 177.2° | 179.8° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 2.3° | 0.0° |
| C6 | N1 | C2 | O2 | 177.3° | 180.0° |
| C4 | CAI | OAK | OAJ | 176.4° | 179.9° |
| CAI | C4 | N3 | C2 | 176.7° | 180.0° |
| C4 | CAI | OAJ | H1 | 176.6° | 180.0° |
| CAI | C4 | N3 | H15 | 3.3° | 0.0° |
| C4 | N3 | C2 | N1 | 3.8° | 0.0° |
| N3 | C4 | CAI | OAK | 134.7° | 174.0° |
| N3 | C4 | CAI | OAJ | 48.4° | 6.0° |
| C4 | N3 | C2 | H15 | 180.0° | 179.9° |
| C4 | N3 | C2 | O2 | 178.8° | 180.0° |
| N1 | C2 | N3 | O2 | 175.0° | 180.0° |
| N1 | C2 | N3 | H15 | 176.2° | 179.9° |
| OAK | CAI | OAJ | H1 | 0.0° | 0.1° |
| N3 | C2 | N1 | H2 | 177.7° | 180.0° |
| O2 | C2 | N1 | H2 | 2.7° | 0.1° |
| O2 | C2 | N3 | H15 | 1.3° | 0.0° |
| H4 | CAL | CAM | H6 | 57.6° | 180.0° |
| H4 | CAL | CAM | H7 | 61.9° | 60.1° |
| H5 | CAL | CAM | H6 | 177.8° | 60.0° |
| H5 | CAL | CAM | H7 | 58.2° | 180.0° |
| H9 | CAO | CAP | H10 | 1.9° | 0.0° |
| H10 | CAP | CAQ | H11 | 3.1° | 0.0° |
| H12 | CAU | H13 | H14 | 120.0° | 120.0° |
