W75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.27Å | |
| N3 | C2 | sing | 1.34Å | 1.36Å | |
| N3 | C4 | sing | 1.38Å | 1.43Å | |
| C2 | N1 | sing | 1.34Å | 1.35Å | |
| OAK | CAI | doub | 1.21Å | 1.26Å | |
| CAI | C4 | sing | 1.48Å | 1.48Å | |
| CAI | OAJ | sing | 1.35Å | 1.28Å | |
| C4 | C5 | doub | 1.36Å | 1.36Å | |
| N1 | C6 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | sing | 1.47Å | 1.42Å | |
| C5 | CAL | sing | 1.51Å | 1.52Å | |
| C6 | O6 | doub | 1.22Å | 1.25Å | |
| CAV | OAT | sing | 1.43Å | 1.45Å | |
| CAL | CAM | sing | 1.53Å | 1.54Å | |
| OAT | CAR | sing | 1.36Å | 1.38Å | |
| CAR | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAP | doub | 1.39Å | 1.36Å | Aromatic |
| CAN | CAM | sing | 1.51Å | 1.43Å | |
| CAN | CAO | doub | 1.38Å | 1.41Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.36Å | Aromatic |
| CAP | OAU | sing | 1.36Å | 1.41Å | |
| OAU | CAW | sing | 1.43Å | 1.32Å | |
| 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 | |
| CAW | H10 | sing | 1.09Å | 1.10Å | |
| CAW | H11 | sing | 1.09Å | 1.10Å | |
| CAW | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.08Å | 1.08Å | |
| CAV | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.09Å | 1.10Å | |
| CAV | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 119.2° | 119.1° |
| O2 | C2 | N1 | 121.5° | 119.1° |
| C2 | N3 | C4 | 120.4° | 121.1° |
| N3 | C2 | N1 | 119.2° | 121.8° |
| C2 | N3 | H17 | 119.8° | 119.4° |
| N3 | C4 | CAI | 112.4° | 120.2° |
| N3 | C4 | C5 | 120.2° | 119.5° |
| C4 | N3 | H17 | 119.8° | 119.4° |
| C2 | N1 | C6 | 122.6° | 120.4° |
| C2 | N1 | H2 | 118.7° | 119.8° |
| OAK | CAI | C4 | 114.3° | 120.0° |
| OAK | CAI | OAJ | 126.2° | 120.0° |
| C4 | CAI | OAJ | 119.3° | 120.0° |
| CAI | C4 | C5 | 127.4° | 120.3° |
| CAI | OAJ | H1 | 109.5° | 117.1° |
| C4 | C5 | C6 | 118.7° | 118.4° |
| C4 | C5 | CAL | 122.4° | 120.8° |
| N1 | C6 | C5 | 118.8° | 118.9° |
| N1 | C6 | O6 | 116.3° | 120.6° |
| C6 | N1 | H2 | 118.7° | 119.8° |
| C6 | C5 | CAL | 118.7° | 120.8° |
| C5 | C6 | O6 | 124.8° | 120.6° |
| C5 | CAL | CAM | 111.4° | 109.5° |
| C5 | CAL | H4 | 109.0° | 109.5° |
| C5 | CAL | H5 | 109.0° | 109.5° |
| CAV | OAT | CAR | 115.8° | 117.0° |
| OAT | CAV | H14 | 109.5° | 109.5° |
| OAT | CAV | H15 | 109.5° | 109.4° |
| OAT | CAV | H16 | 109.5° | 109.4° |
| CAL | CAM | CAN | 111.9° | 109.5° |
| CAM | CAL | H4 | 109.0° | 109.4° |
| CAM | CAL | H5 | 109.0° | 109.5° |
| CAL | CAM | H6 | 108.8° | 109.4° |
| CAL | CAM | H7 | 108.9° | 109.5° |
| OAT | CAR | CAS | 116.4° | 120.0° |
| OAT | CAR | CAQ | 123.0° | 120.0° |
| CAS | CAR | CAQ | 120.5° | 120.0° |
| CAR | CAS | CAN | 125.2° | 120.0° |
| CAR | CAS | H8 | 117.4° | 120.0° |
| CAR | CAQ | CAP | 116.0° | 119.9° |
| CAR | CAQ | H13 | 122.0° | 120.1° |
| CAS | CAN | CAM | 127.1° | 119.9° |
| CAS | CAN | CAO | 110.3° | 120.1° |
| CAN | CAS | H8 | 117.4° | 120.0° |
| CAQ | CAP | CAO | 122.1° | 119.9° |
| CAQ | CAP | OAU | 122.3° | 120.0° |
| CAP | CAQ | H13 | 122.0° | 120.1° |
| CAM | CAN | CAO | 122.2° | 120.0° |
| CAN | CAM | H6 | 108.9° | 109.4° |
| CAN | CAM | H7 | 108.9° | 109.5° |
| CAN | CAO | CAP | 125.5° | 120.1° |
| CAN | CAO | H9 | 117.2° | 120.0° |
| CAO | CAP | OAU | 115.0° | 120.1° |
| CAP | CAO | H9 | 117.2° | 119.9° |
| CAP | OAU | CAW | 112.6° | 117.0° |
| OAU | CAW | H10 | 109.5° | 109.4° |
| OAU | CAW | H11 | 109.5° | 109.5° |
| OAU | CAW | H12 | 109.5° | 109.5° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H10 | CAW | H11 | 109.5° | 109.5° |
| H10 | CAW | H12 | 109.5° | 109.5° |
| H11 | CAW | H12 | 109.5° | 109.5° |
| H14 | CAV | H15 | 109.5° | 109.5° |
| H14 | CAV | H16 | 109.5° | 109.5° |
| H15 | CAV | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 176.6° | 180.0° |
| O2 | C2 | N3 | C4 | 178.4° | 180.0° |
| O2 | C2 | N1 | C6 | 178.3° | 180.0° |
| O2 | C2 | N1 | H2 | 1.7° | 0.1° |
| O2 | C2 | N3 | H17 | 1.6° | 0.0° |
| C2 | N3 | C4 | H17 | 180.0° | 180.0° |
| C2 | N3 | C4 | CAI | 177.0° | 180.0° |
| C2 | N3 | C4 | C5 | 1.9° | 0.3° |
| N3 | C2 | N1 | C6 | 1.8° | 0.1° |
| N3 | C2 | N1 | H2 | 178.2° | 180.0° |
| C4 | N3 | C2 | N1 | 1.8° | 0.0° |
| N3 | C4 | CAI | OAK | 45.7° | 174.0° |
| N3 | C4 | CAI | C5 | 178.8° | 179.6° |
| N3 | C4 | CAI | OAJ | 139.4° | 6.0° |
| N3 | C4 | C5 | C6 | 1.8° | 0.6° |
| N3 | C4 | C5 | CAL | 176.7° | 179.7° |
| C2 | N1 | C6 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 1.7° | 0.2° |
| C2 | N1 | C6 | O6 | 177.3° | 180.0° |
| N1 | C2 | N3 | H17 | 178.2° | 180.0° |
| OAK | CAI | C4 | OAJ | 174.9° | 180.0° |
| OAK | CAI | C4 | C5 | 133.1° | 6.4° |
| OAK | CAI | OAJ | H1 | 0.0° | 0.0° |
| CAI | C4 | C5 | C6 | 176.9° | 179.8° |
| CAI | C4 | C5 | CAL | 2.0° | 0.1° |
| C4 | CAI | OAJ | H1 | 174.2° | 180.0° |
| CAI | C4 | N3 | H17 | 3.0° | 0.0° |
| OAJ | CAI | C4 | C5 | 41.8° | 173.7° |
| C4 | C5 | C6 | N1 | 1.7° | 0.5° |
| C4 | C5 | C6 | CAL | 175.1° | 179.7° |
| C4 | C5 | C6 | O6 | 177.2° | 179.7° |
| C4 | C5 | CAL | CAM | 109.3° | 91.4° |
| C4 | C5 | CAL | H4 | 10.9° | 148.6° |
| C4 | C5 | CAL | H5 | 130.4° | 28.6° |
| C5 | C4 | N3 | H17 | 178.1° | 179.7° |
| N1 | C6 | C5 | O6 | 178.9° | 179.8° |
| N1 | C6 | C5 | CAL | 176.8° | 179.8° |
| C6 | C5 | CAL | CAM | 65.6° | 88.3° |
| C5 | C6 | N1 | H2 | 178.3° | 179.7° |
| C6 | C5 | CAL | H4 | 174.1° | 31.7° |
| C6 | C5 | CAL | H5 | 54.7° | 151.7° |
| CAL | C5 | C6 | O6 | 2.1° | 0.0° |
| C5 | CAL | CAM | H4 | 120.3° | 120.0° |
| C5 | CAL | CAM | H5 | 120.3° | 120.0° |
| C5 | CAL | CAM | CAN | 54.8° | 180.0° |
| C5 | CAL | H4 | H5 | 119.1° | 120.0° |
| C5 | CAL | CAM | H6 | 175.2° | 60.0° |
| C5 | CAL | CAM | H7 | 65.6° | 60.0° |
| O6 | C6 | N1 | H2 | 2.7° | 0.1° |
| CAV | OAT | CAR | CAS | 162.5° | 180.0° |
| CAV | OAT | CAR | CAQ | 14.1° | 0.1° |
| OAT | CAV | H14 | H15 | 120.0° | 120.0° |
| OAT | CAV | H14 | H16 | 120.0° | 120.0° |
| OAT | CAV | H15 | H16 | 120.0° | 119.9° |
| CAL | CAM | CAN | CAS | 48.7° | 89.7° |
| CAL | CAM | CAN | H6 | 120.3° | 120.0° |
| CAL | CAM | CAN | H7 | 120.4° | 120.0° |
| CAL | CAM | CAN | CAO | 123.3° | 90.0° |
| CAM | CAL | H4 | H5 | 119.1° | 120.0° |
| CAL | CAM | H6 | H7 | 118.8° | 120.0° |
| OAT | CAR | CAS | CAQ | 176.7° | 180.0° |
| OAT | CAR | CAS | CAN | 179.8° | 180.0° |
| OAT | CAR | CAQ | CAP | 179.8° | 179.7° |
| OAT | CAR | CAS | H8 | 0.2° | 0.0° |
| OAT | CAR | CAQ | H13 | 0.2° | 0.0° |
| CAR | OAT | CAV | H14 | 180.0° | 59.9° |
| CAR | OAT | CAV | H15 | 60.0° | 180.0° |
| CAR | OAT | CAV | H16 | 60.0° | 60.1° |
| CAR | CAS | CAN | H8 | 180.0° | 180.0° |
| CAS | CAR | CAQ | CAP | 3.8° | 0.2° |
| CAR | CAS | CAN | CAM | 176.8° | 180.0° |
| CAR | CAS | CAN | CAO | 4.1° | 0.3° |
| CAS | CAR | CAQ | H13 | 176.3° | 180.0° |
| CAQ | CAR | CAS | CAN | 3.1° | 0.0° |
| CAR | CAQ | CAP | H13 | 180.0° | 179.7° |
| CAR | CAQ | CAP | CAO | 6.2° | 0.3° |
| CAR | CAQ | CAP | OAU | 176.6° | 179.8° |
| CAQ | CAR | CAS | H8 | 176.9° | 180.0° |
| CAS | CAN | CAM | CAO | 172.0° | 179.7° |
| CAS | CAN | CAO | CAP | 6.6° | 0.2° |
| CAS | CAN | CAM | H6 | 71.6° | 150.3° |
| CAS | CAN | CAM | H7 | 169.1° | 30.3° |
| CAS | CAN | CAO | H9 | 173.4° | 179.7° |
| CAQ | CAP | CAO | CAN | 8.3° | 0.1° |
| CAQ | CAP | CAO | OAU | 171.1° | 179.9° |
| CAQ | CAP | OAU | CAW | 16.7° | 0.0° |
| CAQ | CAP | CAO | H9 | 171.7° | 180.0° |
| CAM | CAN | CAO | CAP | 179.7° | 179.9° |
| CAN | CAM | CAL | H4 | 65.5° | 60.0° |
| CAN | CAM | CAL | H5 | 175.1° | 60.0° |
| CAN | CAM | H6 | H7 | 118.9° | 120.0° |
| CAM | CAN | CAS | H8 | 3.2° | 0.0° |
| CAM | CAN | CAO | H9 | 0.3° | 0.0° |
| CAN | CAO | CAP | H9 | 180.0° | 179.9° |
| CAN | CAO | CAP | OAU | 179.3° | 180.0° |
| CAO | CAN | CAM | H6 | 116.4° | 30.0° |
| CAO | CAN | CAM | H7 | 2.9° | 150.0° |
| CAO | CAN | CAS | H8 | 176.0° | 179.7° |
| CAO | CAP | OAU | CAW | 172.2° | 180.0° |
| CAO | CAP | CAQ | H13 | 173.8° | 180.0° |
| OAU | CAP | CAO | H9 | 0.7° | 0.0° |
| CAP | OAU | CAW | H10 | 180.0° | 60.0° |
| CAP | OAU | CAW | H11 | 60.0° | 60.0° |
| CAP | OAU | CAW | H12 | 60.0° | 180.0° |
| OAU | CAP | CAQ | H13 | 3.4° | 0.0° |
| OAU | CAW | H10 | H11 | 120.0° | 120.0° |
| OAU | CAW | H10 | H12 | 120.0° | 120.0° |
| OAU | CAW | H11 | H12 | 120.0° | 120.0° |
| H4 | CAL | CAM | H6 | 54.9° | 180.0° |
| H4 | CAL | CAM | H7 | 174.1° | 60.0° |
| H5 | CAL | CAM | H6 | 64.5° | 60.0° |
| H5 | CAL | CAM | H7 | 54.7° | 180.0° |
| H10 | CAW | H11 | H12 | 120.0° | 120.1° |
| H14 | CAV | H15 | H16 | 120.0° | 120.1° |
