JDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | OAX | sing | 1.43Å | 1.46Å | |
| OAX | CAW | sing | 1.36Å | 1.36Å | |
| CAW | CAT | doub | 1.37Å | 1.41Å | Aromatic |
| CAW | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| CAT | CAR | sing | 1.40Å | 1.41Å | Aromatic |
| CAR | CAS | doub | 1.40Å | 1.42Å | Aromatic |
| CAR | CAQ | sing | 1.42Å | 1.38Å | Aromatic |
| CAV | CAU | doub | 1.36Å | 1.36Å | Aromatic |
| CAS | CAN | sing | 1.36Å | 1.41Å | Aromatic |
| CAU | CAQ | sing | 1.41Å | 1.42Å | Aromatic |
| CAQ | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.51Å | 1.43Å | |
| CAN | CAO | doub | 1.39Å | 1.41Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.56Å | |
| CAP | CAO | sing | 1.36Å | 1.42Å | Aromatic |
| CAL | C5 | sing | 1.51Å | 1.41Å | |
| O6 | C6 | doub | 1.22Å | 1.25Å | |
| C5 | C6 | sing | 1.47Å | 1.42Å | |
| C5 | C4 | doub | 1.36Å | 1.37Å | |
| C6 | N1 | sing | 1.35Å | 1.42Å | |
| OAK | CAI | doub | 1.21Å | 1.24Å | |
| C4 | CAI | sing | 1.48Å | 1.45Å | |
| C4 | N3 | sing | 1.38Å | 1.44Å | |
| CAI | OAJ | sing | 1.35Å | 1.24Å | |
| N1 | C2 | sing | 1.34Å | 1.38Å | |
| N3 | C2 | sing | 1.34Å | 1.38Å | |
| C2 | O2 | doub | 1.22Å | 1.24Å | |
| 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 | |
| CAT | H9 | sing | 1.08Å | 1.08Å | |
| CAY | H10 | sing | 1.09Å | 1.10Å | |
| CAY | H11 | sing | 1.09Å | 1.10Å | |
| CAY | H12 | sing | 1.09Å | 1.10Å | |
| CAV | H13 | sing | 1.08Å | 1.08Å | |
| CAU | H14 | sing | 1.08Å | 1.08Å | |
| CAP | 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) |
| CAY | OAX | CAW | 112.9° | 117.0° |
| OAX | CAY | H10 | 109.5° | 109.5° |
| OAX | CAY | H11 | 109.5° | 109.4° |
| OAX | CAY | H12 | 109.5° | 109.5° |
| OAX | CAW | CAT | 121.0° | 119.5° |
| OAX | CAW | CAV | 117.0° | 119.6° |
| CAT | CAW | CAV | 122.1° | 120.9° |
| CAW | CAT | CAR | 119.9° | 119.6° |
| CAW | CAT | H9 | 120.1° | 120.2° |
| CAW | CAV | CAU | 117.5° | 120.9° |
| CAW | CAV | H13 | 121.3° | 119.5° |
| CAT | CAR | CAS | 122.0° | 121.3° |
| CAT | CAR | CAQ | 116.8° | 119.4° |
| CAR | CAT | H9 | 120.1° | 120.2° |
| CAS | CAR | CAQ | 121.2° | 119.3° |
| CAR | CAS | CAN | 122.2° | 119.7° |
| CAR | CAS | H8 | 118.9° | 120.2° |
| CAR | CAQ | CAU | 122.9° | 119.4° |
| CAR | CAQ | CAP | 118.0° | 119.3° |
| CAV | CAU | CAQ | 120.9° | 119.8° |
| CAU | CAV | H13 | 121.3° | 119.6° |
| CAV | CAU | H14 | 119.6° | 120.2° |
| CAS | CAN | CAM | 123.4° | 119.5° |
| CAS | CAN | CAO | 115.9° | 121.0° |
| CAN | CAS | H8 | 118.9° | 120.1° |
| CAU | CAQ | CAP | 119.1° | 121.3° |
| CAQ | CAU | H14 | 119.5° | 120.1° |
| CAQ | CAP | CAO | 121.4° | 119.6° |
| CAQ | CAP | H15 | 119.3° | 120.1° |
| CAM | CAN | CAO | 120.7° | 119.5° |
| CAN | CAM | CAL | 107.1° | 109.4° |
| CAN | CAM | H6 | 110.1° | 109.5° |
| CAN | CAM | H7 | 110.1° | 109.5° |
| CAN | CAO | CAP | 121.3° | 121.0° |
| CAN | CAO | H16 | 119.4° | 119.5° |
| CAM | CAL | C5 | 109.9° | 109.4° |
| CAM | CAL | H4 | 109.4° | 109.5° |
| CAM | CAL | H5 | 109.4° | 109.5° |
| CAL | CAM | H6 | 110.1° | 109.5° |
| CAL | CAM | H7 | 110.1° | 109.5° |
| CAO | CAP | H15 | 119.3° | 120.2° |
| CAP | CAO | H16 | 119.4° | 119.5° |
| CAL | C5 | C6 | 120.2° | 120.8° |
| CAL | C5 | C4 | 120.7° | 120.8° |
| C5 | CAL | H4 | 109.3° | 109.5° |
| C5 | CAL | H5 | 109.4° | 109.5° |
| O6 | C6 | C5 | 123.4° | 120.5° |
| O6 | C6 | N1 | 119.0° | 120.6° |
| C6 | C5 | C4 | 119.0° | 118.4° |
| C5 | C6 | N1 | 117.3° | 118.9° |
| C5 | C4 | CAI | 125.8° | 120.3° |
| C5 | C4 | N3 | 120.8° | 119.4° |
| C6 | N1 | C2 | 125.0° | 120.4° |
| C6 | N1 | H2 | 117.5° | 119.8° |
| OAK | CAI | C4 | 120.9° | 120.0° |
| OAK | CAI | OAJ | 120.6° | 120.0° |
| CAI | C4 | N3 | 113.0° | 120.3° |
| C4 | CAI | OAJ | 118.4° | 120.0° |
| C4 | N3 | C2 | 121.5° | 121.2° |
| C4 | N3 | H17 | 119.3° | 119.4° |
| CAI | OAJ | H1 | 109.5° | 117.0° |
| N1 | C2 | N3 | 116.1° | 121.8° |
| N1 | C2 | O2 | 123.7° | 119.1° |
| C2 | N1 | H2 | 117.5° | 119.8° |
| N3 | C2 | O2 | 120.2° | 119.1° |
| C2 | N3 | H17 | 119.3° | 119.4° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H10 | CAY | H11 | 109.4° | 109.4° |
| H10 | CAY | H12 | 109.5° | 109.5° |
| H11 | CAY | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAY | OAX | CAW | CAT | 36.2° | 180.0° |
| CAY | OAX | CAW | CAV | 144.2° | 0.0° |
| OAX | CAY | H10 | H11 | 120.0° | 119.9° |
| OAX | CAY | H10 | H12 | 120.0° | 120.1° |
| OAX | CAY | H11 | H12 | 120.0° | 120.0° |
| OAX | CAW | CAT | CAV | 179.6° | 180.0° |
| OAX | CAW | CAT | CAR | 178.3° | 180.0° |
| OAX | CAW | CAV | CAU | 178.0° | 180.0° |
| OAX | CAW | CAT | H9 | 1.7° | 0.0° |
| CAW | OAX | CAY | H10 | 180.0° | 60.0° |
| CAW | OAX | CAY | H11 | 60.0° | 60.0° |
| CAW | OAX | CAY | H12 | 60.0° | 180.0° |
| OAX | CAW | CAV | H13 | 1.9° | 0.0° |
| CAW | CAT | CAR | H9 | 180.0° | 180.0° |
| CAW | CAT | CAR | CAS | 179.5° | 179.9° |
| CAW | CAT | CAR | CAQ | 1.7° | 0.0° |
| CAT | CAW | CAV | CAU | 2.3° | 0.0° |
| CAT | CAW | CAV | H13 | 177.7° | 180.0° |
| CAV | CAW | CAT | CAR | 2.1° | 0.1° |
| CAW | CAV | CAU | H13 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAQ | 2.2° | 0.1° |
| CAV | CAW | CAT | H9 | 177.9° | 180.0° |
| CAW | CAV | CAU | H14 | 177.8° | 180.0° |
| CAT | CAR | CAS | CAQ | 177.7° | 179.9° |
| CAT | CAR | CAS | CAN | 179.6° | 180.0° |
| CAT | CAR | CAQ | CAU | 1.6° | 0.1° |
| CAT | CAR | CAQ | CAP | 179.2° | 180.0° |
| CAT | CAR | CAS | H8 | 0.4° | 0.1° |
| CAR | CAS | CAN | H8 | 180.0° | 179.9° |
| CAS | CAR | CAQ | CAU | 179.5° | 180.0° |
| CAS | CAR | CAQ | CAP | 3.0° | 0.1° |
| CAR | CAS | CAN | CAM | 178.0° | 180.0° |
| CAR | CAS | CAN | CAO | 0.7° | 0.3° |
| CAS | CAR | CAT | H9 | 0.5° | 0.1° |
| CAR | CAQ | CAU | CAV | 2.0° | 0.1° |
| CAQ | CAR | CAS | CAN | 1.9° | 0.1° |
| CAR | CAQ | CAU | CAP | 177.5° | 179.9° |
| CAR | CAQ | CAP | CAO | 1.6° | 0.3° |
| CAQ | CAR | CAS | H8 | 178.1° | 180.0° |
| CAQ | CAR | CAT | H9 | 178.3° | 180.0° |
| CAR | CAQ | CAU | H14 | 178.0° | 179.9° |
| CAR | CAQ | CAP | H15 | 178.4° | 180.0° |
| CAV | CAU | CAQ | H14 | 180.0° | 180.0° |
| CAV | CAU | CAQ | CAP | 179.5° | 180.0° |
| CAS | CAN | CAM | CAO | 178.6° | 179.7° |
| CAS | CAN | CAM | CAL | 98.3° | 89.7° |
| CAS | CAN | CAO | CAP | 2.1° | 0.5° |
| CAS | CAN | CAM | H6 | 142.1° | 150.3° |
| CAS | CAN | CAM | H7 | 21.4° | 30.3° |
| CAS | CAN | CAO | H16 | 177.9° | 179.7° |
| CAU | CAQ | CAP | CAO | 179.2° | 179.8° |
| CAQ | CAU | CAV | H13 | 177.8° | 179.9° |
| CAU | CAQ | CAP | H15 | 0.8° | 0.1° |
| CAQ | CAP | CAO | CAN | 1.0° | 0.5° |
| CAQ | CAP | CAO | H15 | 180.0° | 179.7° |
| CAP | CAQ | CAU | H14 | 0.5° | 0.0° |
| CAQ | CAP | CAO | H16 | 179.0° | 179.7° |
| CAN | CAM | CAL | H6 | 119.6° | 120.0° |
| CAN | CAM | CAL | H7 | 119.6° | 120.0° |
| CAM | CAN | CAO | CAP | 176.6° | 179.7° |
| CAN | CAM | CAL | C5 | 83.3° | 180.0° |
| CAN | CAM | CAL | H4 | 156.6° | 60.0° |
| CAN | CAM | CAL | H5 | 36.8° | 60.0° |
| CAN | CAM | H6 | H7 | 121.1° | 120.0° |
| CAM | CAN | CAS | H8 | 2.0° | 0.1° |
| CAM | CAN | CAO | H16 | 3.4° | 0.0° |
| CAO | CAN | CAM | CAL | 80.3° | 90.0° |
| CAN | CAO | CAP | H16 | 180.0° | 179.8° |
| CAO | CAN | CAM | H6 | 39.3° | 30.0° |
| CAO | CAN | CAM | H7 | 160.1° | 150.0° |
| CAO | CAN | CAS | H8 | 179.3° | 179.8° |
| CAN | CAO | CAP | H15 | 179.0° | 179.8° |
| CAM | CAL | C5 | H4 | 120.1° | 120.0° |
| CAM | CAL | C5 | H5 | 120.1° | 120.0° |
| CAM | CAL | C5 | C6 | 65.1° | 88.2° |
| CAM | CAL | C5 | C4 | 112.6° | 91.4° |
| CAM | CAL | H4 | H5 | 119.8° | 120.1° |
| CAL | CAM | H6 | H7 | 121.1° | 120.0° |
| CAL | C5 | C6 | O6 | 4.5° | 0.2° |
| CAL | C5 | C6 | C4 | 177.8° | 179.6° |
| CAL | C5 | C6 | N1 | 179.8° | 180.0° |
| CAL | C5 | C4 | CAI | 3.7° | 0.2° |
| CAL | C5 | C4 | N3 | 175.9° | 180.0° |
| C5 | CAL | H4 | H5 | 119.8° | 120.0° |
| C5 | CAL | CAM | H6 | 36.3° | 60.0° |
| C5 | CAL | CAM | H7 | 157.0° | 60.0° |
| O6 | C6 | C5 | N1 | 175.3° | 179.8° |
| O6 | C6 | C5 | C4 | 177.7° | 179.8° |
| O6 | C6 | N1 | C2 | 178.6° | 180.0° |
| O6 | C6 | N1 | H2 | 1.4° | 0.0° |
| C6 | C5 | C4 | CAI | 174.1° | 179.8° |
| C6 | C5 | C4 | N3 | 1.9° | 0.4° |
| C5 | C6 | N1 | C2 | 5.9° | 0.2° |
| C5 | C6 | N1 | H2 | 174.1° | 179.8° |
| C6 | C5 | CAL | H4 | 54.9° | 31.8° |
| C6 | C5 | CAL | H5 | 174.8° | 151.8° |
| C4 | C5 | C6 | N1 | 2.4° | 0.4° |
| C5 | C4 | CAI | OAK | 57.4° | 6.3° |
| C5 | C4 | CAI | N3 | 172.7° | 179.8° |
| C5 | C4 | CAI | OAJ | 126.5° | 173.7° |
| C5 | C4 | N3 | C2 | 3.3° | 0.2° |
| C4 | C5 | CAL | H4 | 127.3° | 148.6° |
| C4 | C5 | CAL | H5 | 7.5° | 28.6° |
| C5 | C4 | N3 | H17 | 176.7° | 179.8° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 4.6° | 0.1° |
| C6 | N1 | C2 | O2 | 172.7° | 180.0° |
| OAK | CAI | C4 | OAJ | 176.0° | 180.0° |
| OAK | CAI | C4 | N3 | 129.8° | 174.0° |
| OAK | CAI | OAJ | H1 | 0.0° | 0.0° |
| CAI | C4 | N3 | C2 | 176.4° | 180.0° |
| C4 | CAI | OAJ | H1 | 176.0° | 180.0° |
| CAI | C4 | N3 | H17 | 3.6° | 0.0° |
| N3 | C4 | CAI | OAJ | 46.2° | 6.1° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| C4 | N3 | C2 | H17 | 180.0° | 180.0° |
| C4 | N3 | C2 | O2 | 177.5° | 180.0° |
| N1 | C2 | N3 | O2 | 177.4° | 180.0° |
| N1 | C2 | N3 | H17 | 179.9° | 179.9° |
| N3 | C2 | N1 | H2 | 175.4° | 180.0° |
| O2 | C2 | N1 | H2 | 7.3° | 0.0° |
| O2 | C2 | N3 | H17 | 2.5° | 0.0° |
| H4 | CAL | CAM | H6 | 83.8° | 180.0° |
| H4 | CAL | CAM | H7 | 37.0° | 60.0° |
| H5 | CAL | CAM | H6 | 156.4° | 59.9° |
| H5 | CAL | CAM | H7 | 82.9° | 180.0° |
| H10 | CAY | H11 | H12 | 120.0° | 120.1° |
| H13 | CAV | CAU | H14 | 2.2° | 0.1° |
| H15 | CAP | CAO | H16 | 1.0° | 0.0° |
