W7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | N3 | sing | 1.34Å | 1.38Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | sing | 1.38Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.42Å | |
| OAJ | CAI | doub | 1.21Å | 1.22Å | |
| CAI | C4 | sing | 1.48Å | 1.48Å | |
| CAI | OAK | sing | 1.35Å | 1.25Å | |
| C4 | C5 | doub | 1.36Å | 1.38Å | |
| C6 | C5 | sing | 1.47Å | 1.40Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C5 | CAL | sing | 1.51Å | 1.44Å | |
| CAL | CAM | sing | 1.53Å | 1.64Å | |
| CAS | CAR | doub | 1.36Å | 1.40Å | Aromatic |
| CAS | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.41Å | 1.32Å | Aromatic |
| CAM | CAN | sing | 1.51Å | 1.46Å | |
| CAN | CAO | doub | 1.36Å | 1.41Å | Aromatic |
| OAY | CAX | doub | 1.21Å | 1.29Å | |
| CAQ | CAW | doub | 1.40Å | 1.43Å | Aromatic |
| CAQ | CAP | sing | 1.42Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.39Å | 1.32Å | Aromatic |
| CAO | CAP | sing | 1.40Å | 1.44Å | Aromatic |
| CAV | CAX | sing | 1.48Å | 1.45Å | |
| CAV | CAU | doub | 1.41Å | 1.40Å | Aromatic |
| CAP | CAT | doub | 1.41Å | 1.37Å | Aromatic |
| CAX | OAZ | sing | 1.35Å | 1.27Å | |
| CAT | CAU | sing | 1.36Å | 1.40Å | Aromatic |
| OAK | 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 | |
| CAO | H8 | sing | 1.08Å | 1.08Å | |
| CAT | H9 | sing | 1.08Å | 1.08Å | |
| CAU | H10 | sing | 1.08Å | 1.08Å | |
| OAZ | H11 | sing | 0.97Å | 0.95Å | |
| CAW | H12 | sing | 1.08Å | 1.08Å | |
| CAR | H13 | sing | 1.08Å | 1.08Å | |
| CAS | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 121.5° | 119.1° |
| O2 | C2 | N1 | 121.5° | 119.1° |
| N3 | C2 | N1 | 116.7° | 121.8° |
| C2 | N3 | C4 | 121.0° | 121.2° |
| C2 | N3 | H15 | 119.5° | 119.4° |
| C2 | N1 | C6 | 125.9° | 120.4° |
| C2 | N1 | H2 | 117.0° | 119.8° |
| N3 | C4 | CAI | 114.1° | 120.3° |
| N3 | C4 | C5 | 120.6° | 119.4° |
| C4 | N3 | H15 | 119.5° | 119.4° |
| N1 | C6 | C5 | 116.0° | 118.9° |
| N1 | C6 | O6 | 120.0° | 120.5° |
| C6 | N1 | H2 | 117.1° | 119.8° |
| OAJ | CAI | C4 | 115.6° | 120.0° |
| OAJ | CAI | OAK | 124.5° | 120.0° |
| C4 | CAI | OAK | 119.8° | 120.0° |
| CAI | C4 | C5 | 125.2° | 120.3° |
| CAI | OAK | H1 | 109.5° | 117.0° |
| C4 | C5 | C6 | 119.6° | 118.4° |
| C4 | C5 | CAL | 123.7° | 120.8° |
| C5 | C6 | O6 | 123.8° | 120.6° |
| C6 | C5 | CAL | 116.5° | 120.8° |
| C5 | CAL | CAM | 117.0° | 109.4° |
| C5 | CAL | H4 | 107.6° | 109.5° |
| C5 | CAL | H5 | 107.6° | 109.5° |
| CAL | CAM | CAN | 112.3° | 109.5° |
| CAM | CAL | H4 | 107.6° | 109.4° |
| CAM | CAL | H5 | 107.6° | 109.4° |
| CAL | CAM | H6 | 108.8° | 109.5° |
| CAL | CAM | H7 | 108.8° | 109.5° |
| CAR | CAS | CAN | 126.2° | 121.0° |
| CAS | CAR | CAQ | 117.0° | 119.7° |
| CAS | CAR | H13 | 121.5° | 120.1° |
| CAR | CAS | H14 | 116.9° | 119.5° |
| CAS | CAN | CAM | 119.0° | 119.5° |
| CAS | CAN | CAO | 116.5° | 121.0° |
| CAN | CAS | H14 | 116.9° | 119.5° |
| CAR | CAQ | CAW | 113.5° | 121.1° |
| CAR | CAQ | CAP | 120.6° | 119.4° |
| CAQ | CAR | H13 | 121.5° | 120.2° |
| CAM | CAN | CAO | 124.5° | 119.5° |
| CAN | CAM | H6 | 108.7° | 109.4° |
| CAN | CAM | H7 | 108.7° | 109.4° |
| CAN | CAO | CAP | 116.0° | 119.7° |
| CAN | CAO | H8 | 122.0° | 120.1° |
| OAY | CAX | CAV | 123.8° | 120.0° |
| OAY | CAX | OAZ | 121.8° | 120.0° |
| CAW | CAQ | CAP | 125.4° | 119.5° |
| CAQ | CAW | CAV | 118.1° | 119.5° |
| CAQ | CAW | H12 | 121.0° | 120.2° |
| CAQ | CAP | CAO | 123.1° | 119.3° |
| CAQ | CAP | CAT | 114.9° | 119.7° |
| CAW | CAV | CAX | 119.2° | 119.8° |
| CAW | CAV | CAU | 117.9° | 120.5° |
| CAV | CAW | H12 | 121.0° | 120.3° |
| CAO | CAP | CAT | 121.5° | 121.0° |
| CAP | CAO | H8 | 122.0° | 120.2° |
| CAX | CAV | CAU | 122.9° | 119.7° |
| CAV | CAX | OAZ | 114.0° | 120.0° |
| CAV | CAU | CAT | 123.7° | 120.8° |
| CAV | CAU | H10 | 118.1° | 119.6° |
| CAP | CAT | CAU | 119.3° | 120.0° |
| CAP | CAT | H9 | 120.3° | 120.0° |
| CAX | OAZ | H11 | 109.5° | 117.0° |
| CAU | CAT | H9 | 120.3° | 120.0° |
| CAT | CAU | H10 | 118.1° | 119.6° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 174.3° | 180.0° |
| O2 | C2 | N3 | C4 | 173.8° | 180.0° |
| O2 | C2 | N1 | C6 | 177.9° | 180.0° |
| O2 | C2 | N1 | H2 | 2.1° | 0.1° |
| O2 | C2 | N3 | H15 | 6.2° | 0.1° |
| C2 | N3 | C4 | H15 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 3.6° | 0.0° |
| C2 | N3 | C4 | CAI | 178.5° | 180.0° |
| C2 | N3 | C4 | C5 | 4.6° | 0.3° |
| N3 | C2 | N1 | H2 | 176.4° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 3.3° | 0.3° |
| C2 | N1 | C6 | O6 | 179.7° | 180.0° |
| N1 | C2 | N3 | H15 | 179.6° | 180.0° |
| N3 | C4 | CAI | OAJ | 50.0° | 174.0° |
| N3 | C4 | CAI | C5 | 176.7° | 179.7° |
| N3 | C4 | CAI | OAK | 132.0° | 6.3° |
| N3 | C4 | C5 | C6 | 4.8° | 0.5° |
| N3 | C4 | C5 | CAL | 178.4° | 179.7° |
| N1 | C6 | C5 | C4 | 1.1° | 0.5° |
| N1 | C6 | C5 | O6 | 176.2° | 179.7° |
| N1 | C6 | C5 | CAL | 175.1° | 179.7° |
| OAJ | CAI | C4 | OAK | 177.9° | 179.7° |
| OAJ | CAI | C4 | C5 | 133.3° | 6.3° |
| OAJ | CAI | OAK | H1 | 0.0° | 0.0° |
| CAI | C4 | C5 | C6 | 178.7° | 179.8° |
| CAI | C4 | C5 | CAL | 5.1° | 0.0° |
| C4 | CAI | OAK | H1 | 177.8° | 179.7° |
| CAI | C4 | N3 | H15 | 1.5° | 0.1° |
| OAK | CAI | C4 | C5 | 44.7° | 173.4° |
| C4 | C5 | C6 | CAL | 174.0° | 179.8° |
| C4 | C5 | C6 | O6 | 175.1° | 179.8° |
| C4 | C5 | CAL | CAM | 99.1° | 91.4° |
| C4 | C5 | CAL | H4 | 22.0° | 148.6° |
| C4 | C5 | CAL | H5 | 139.8° | 28.5° |
| C5 | C4 | N3 | H15 | 175.4° | 179.8° |
| C6 | C5 | CAL | CAM | 74.7° | 88.4° |
| C5 | C6 | N1 | H2 | 176.7° | 179.8° |
| C6 | C5 | CAL | H4 | 164.2° | 31.6° |
| C6 | C5 | CAL | H5 | 46.4° | 151.7° |
| O6 | C6 | C5 | CAL | 1.1° | 0.0° |
| O6 | C6 | N1 | H2 | 0.3° | 0.1° |
| C5 | CAL | CAM | H4 | 121.1° | 120.0° |
| C5 | CAL | CAM | H5 | 121.1° | 120.1° |
| C5 | CAL | CAM | CAN | 84.2° | 180.0° |
| C5 | CAL | H4 | H5 | 116.6° | 120.1° |
| C5 | CAL | CAM | H6 | 155.4° | 60.0° |
| C5 | CAL | CAM | H7 | 36.3° | 60.0° |
| CAL | CAM | CAN | CAS | 74.8° | 90.3° |
| CAL | CAM | CAN | H6 | 120.4° | 120.0° |
| CAL | CAM | CAN | H7 | 120.4° | 120.0° |
| CAL | CAM | CAN | CAO | 105.6° | 90.0° |
| CAM | CAL | H4 | H5 | 116.6° | 119.9° |
| CAL | CAM | H6 | H7 | 118.7° | 120.0° |
| CAR | CAS | CAN | H14 | 180.0° | 179.5° |
| CAS | CAR | CAQ | H13 | 180.0° | 179.8° |
| CAR | CAS | CAN | CAM | 179.7° | 179.8° |
| CAR | CAS | CAN | CAO | 0.1° | 0.5° |
| CAS | CAR | CAQ | CAW | 178.7° | 179.8° |
| CAS | CAR | CAQ | CAP | 8.9° | 0.2° |
| CAN | CAS | CAR | CAQ | 5.6° | 0.5° |
| CAS | CAN | CAM | CAO | 179.5° | 179.7° |
| CAS | CAN | CAO | CAP | 2.1° | 0.2° |
| CAS | CAN | CAM | H6 | 164.7° | 149.7° |
| CAS | CAN | CAM | H7 | 45.6° | 29.7° |
| CAS | CAN | CAO | H8 | 177.9° | 179.7° |
| CAN | CAS | CAR | H13 | 174.4° | 179.7° |
| CAR | CAQ | CAW | CAP | 171.9° | 180.0° |
| CAR | CAQ | CAW | CAV | 178.5° | 180.0° |
| CAR | CAQ | CAP | CAO | 7.3° | 0.0° |
| CAR | CAQ | CAP | CAT | 179.1° | 180.0° |
| CAR | CAQ | CAW | H12 | 1.5° | 0.0° |
| CAQ | CAR | CAS | H14 | 174.4° | 180.0° |
| CAM | CAN | CAO | CAP | 178.4° | 179.9° |
| CAN | CAM | CAL | H4 | 36.9° | 60.0° |
| CAN | CAM | CAL | H5 | 154.7° | 60.0° |
| CAN | CAM | H6 | H7 | 118.7° | 120.0° |
| CAM | CAN | CAO | H8 | 1.7° | 0.0° |
| CAM | CAN | CAS | H14 | 0.3° | 0.3° |
| CAN | CAO | CAP | CAQ | 1.3° | 0.0° |
| CAN | CAO | CAP | H8 | 180.0° | 180.0° |
| CAN | CAO | CAP | CAT | 172.6° | 180.0° |
| CAO | CAN | CAM | H6 | 14.8° | 30.0° |
| CAO | CAN | CAM | H7 | 133.9° | 150.0° |
| CAO | CAN | CAS | H14 | 179.9° | 180.0° |
| OAY | CAX | CAV | CAW | 22.0° | 0.0° |
| OAY | CAX | CAV | OAZ | 172.8° | 180.0° |
| OAY | CAX | CAV | CAU | 161.3° | 180.0° |
| OAY | CAX | OAZ | H11 | 0.0° | 0.0° |
| CAQ | CAW | CAV | H12 | 180.0° | 179.9° |
| CAW | CAQ | CAP | CAO | 178.7° | 180.0° |
| CAQ | CAW | CAV | CAX | 179.6° | 180.0° |
| CAQ | CAW | CAV | CAU | 2.6° | 0.0° |
| CAW | CAQ | CAP | CAT | 9.6° | 0.0° |
| CAW | CAQ | CAR | H13 | 1.3° | 0.0° |
| CAP | CAQ | CAW | CAV | 6.6° | 0.0° |
| CAQ | CAP | CAO | CAT | 171.2° | 180.0° |
| CAQ | CAP | CAT | CAU | 8.6° | 0.0° |
| CAQ | CAP | CAO | H8 | 178.7° | 180.0° |
| CAQ | CAP | CAT | H9 | 171.4° | 180.0° |
| CAP | CAQ | CAW | H12 | 173.4° | 180.0° |
| CAP | CAQ | CAR | H13 | 171.1° | 180.0° |
| CAW | CAV | CAX | CAU | 176.8° | 180.0° |
| CAW | CAV | CAX | OAZ | 165.3° | 180.0° |
| CAW | CAV | CAU | CAT | 2.5° | 0.0° |
| CAW | CAV | CAU | H10 | 177.5° | 180.0° |
| CAO | CAP | CAT | CAU | 179.4° | 180.0° |
| CAO | CAP | CAT | H9 | 0.6° | 0.0° |
| CAX | CAV | CAU | CAT | 179.3° | 180.0° |
| CAX | CAV | CAU | H10 | 0.7° | 0.0° |
| CAV | CAX | OAZ | H11 | 172.9° | 180.0° |
| CAX | CAV | CAW | H12 | 0.4° | 0.1° |
| CAV | CAU | CAT | CAP | 5.8° | 0.0° |
| CAU | CAV | CAX | OAZ | 11.5° | 0.0° |
| CAV | CAU | CAT | H10 | 180.0° | 179.9° |
| CAV | CAU | CAT | H9 | 174.2° | 180.0° |
| CAU | CAV | CAW | H12 | 177.4° | 179.9° |
| CAP | CAT | CAU | H9 | 180.0° | 180.0° |
| CAT | CAP | CAO | H8 | 7.4° | 0.0° |
| CAP | CAT | CAU | H10 | 174.2° | 180.0° |
| H4 | CAL | CAM | H6 | 83.5° | 180.0° |
| H4 | CAL | CAM | H7 | 157.3° | 59.9° |
| H5 | CAL | CAM | H6 | 34.3° | 60.0° |
| H5 | CAL | CAM | H7 | 84.8° | 179.9° |
| H9 | CAT | CAU | H10 | 5.8° | 0.0° |
| H13 | CAR | CAS | H14 | 5.6° | 0.2° |
