JPH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.39Å | 1.38Å | Aromatic |
| CAX | OAY | sing | 1.43Å | 1.42Å | |
| CAX | CAW | sing | 1.53Å | 1.49Å | |
| OAY | CAS | sing | 1.36Å | 1.37Å | |
| CAQ | CAP | sing | 1.39Å | 1.37Å | Aromatic |
| CAS | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAM | sing | 1.48Å | 1.32Å | |
| CAP | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.41Å | Aromatic |
| CAT | OAV | sing | 1.36Å | 1.38Å | |
| CAW | OAV | sing | 1.43Å | 1.46Å | |
| CAM | CAL | doub | 1.36Å | 1.33Å | Aromatic |
| CAM | NAN | sing | 1.35Å | 1.33Å | Aromatic |
| CAL | NAK | sing | 1.35Å | 1.33Å | Aromatic |
| NAN | NAO | doub | 1.29Å | 1.35Å | Aromatic |
| NAK | NAO | sing | 1.29Å | 1.34Å | Aromatic |
| NAK | CAJ | sing | 1.47Å | 1.44Å | |
| CAJ | CAI | sing | 1.53Å | 1.52Å | |
| CAI | C2 | sing | 1.51Å | 1.42Å | |
| N1 | C2 | doub | 1.31Å | 1.43Å | |
| N1 | C6 | sing | 1.34Å | 1.41Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.42Å | 1.40Å | |
| N3 | C4 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | doub | 1.35Å | 1.41Å | |
| C4 | CAA | sing | 1.51Å | 1.39Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CAU | H3 | sing | 1.08Å | 1.08Å | |
| CAW | H4 | sing | 1.09Å | 1.10Å | |
| CAW | H5 | sing | 1.09Å | 1.10Å | |
| CAX | H6 | sing | 1.09Å | 1.10Å | |
| CAX | H7 | sing | 1.09Å | 1.10Å | |
| CAR | H8 | sing | 1.08Å | 1.08Å | |
| CAQ | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAR | CAS | 122.0° | 120.2° |
| CAR | CAQ | CAP | 119.9° | 120.0° |
| CAQ | CAR | H8 | 119.0° | 119.9° |
| CAR | CAQ | H9 | 120.0° | 120.0° |
| CAR | CAS | OAY | 120.8° | 119.3° |
| CAR | CAS | CAT | 118.7° | 120.0° |
| CAS | CAR | H8 | 119.0° | 119.9° |
| OAY | CAX | CAW | 104.8° | 108.2° |
| CAX | OAY | CAS | 116.2° | 116.7° |
| OAY | CAX | H6 | 110.6° | 109.7° |
| OAY | CAX | H7 | 110.6° | 109.7° |
| CAX | CAW | OAV | 108.4° | 108.2° |
| CAX | CAW | H4 | 109.8° | 109.7° |
| CAX | CAW | H5 | 109.8° | 109.8° |
| CAW | CAX | H6 | 110.6° | 109.7° |
| CAW | CAX | H7 | 110.6° | 109.7° |
| OAY | CAS | CAT | 120.5° | 120.7° |
| CAQ | CAP | CAM | 117.1° | 120.1° |
| CAQ | CAP | CAU | 119.3° | 119.8° |
| CAP | CAQ | H9 | 120.1° | 120.0° |
| CAS | CAT | CAU | 119.6° | 119.9° |
| CAS | CAT | OAV | 117.8° | 120.8° |
| CAM | CAP | CAU | 123.6° | 120.1° |
| CAP | CAM | CAL | 124.0° | 126.9° |
| CAP | CAM | NAN | 125.5° | 126.9° |
| CAP | CAU | CAT | 120.5° | 120.0° |
| CAP | CAU | H3 | 119.7° | 120.0° |
| CAU | CAT | OAV | 122.6° | 119.3° |
| CAT | CAU | H3 | 119.7° | 120.0° |
| CAT | OAV | CAW | 118.1° | 116.8° |
| OAV | CAW | H4 | 109.7° | 109.7° |
| OAV | CAW | H5 | 109.7° | 109.7° |
| CAL | CAM | NAN | 110.4° | 106.2° |
| CAM | CAL | NAK | 107.5° | 106.1° |
| CAM | CAL | H10 | 126.2° | 127.0° |
| CAM | NAN | NAO | 105.2° | 108.8° |
| CAL | NAK | NAO | 107.1° | 108.5° |
| CAL | NAK | CAJ | 126.8° | 125.8° |
| NAK | CAL | H10 | 126.2° | 127.0° |
| NAN | NAO | NAK | 109.7° | 110.5° |
| NAO | NAK | CAJ | 126.1° | 125.8° |
| NAK | CAJ | CAI | 108.7° | 109.5° |
| NAK | CAJ | H11 | 109.7° | 109.5° |
| NAK | CAJ | H12 | 109.7° | 109.4° |
| CAJ | CAI | C2 | 109.3° | 109.5° |
| CAI | CAJ | H11 | 109.7° | 109.5° |
| CAI | CAJ | H12 | 109.7° | 109.5° |
| CAJ | CAI | H13 | 109.5° | 109.5° |
| CAJ | CAI | H14 | 109.5° | 109.5° |
| CAI | C2 | N1 | 118.3° | 119.3° |
| CAI | C2 | N3 | 121.4° | 119.3° |
| C2 | CAI | H13 | 109.5° | 109.4° |
| C2 | CAI | H14 | 109.5° | 109.5° |
| C2 | N1 | C6 | 118.6° | 120.7° |
| N1 | C2 | N3 | 120.3° | 121.5° |
| N1 | C6 | O6 | 119.7° | 120.3° |
| N1 | C6 | C5 | 120.1° | 119.3° |
| C2 | N3 | C4 | 120.5° | 120.6° |
| C2 | N3 | H18 | 119.8° | 119.7° |
| O6 | C6 | C5 | 120.2° | 120.4° |
| C6 | C5 | C4 | 118.5° | 118.6° |
| C6 | C5 | H1 | 120.7° | 120.7° |
| N3 | C4 | C5 | 122.0° | 119.2° |
| N3 | C4 | CAA | 119.4° | 120.4° |
| C4 | N3 | H18 | 119.7° | 119.7° |
| C5 | C4 | CAA | 118.6° | 120.4° |
| C4 | C5 | H1 | 120.7° | 120.7° |
| C4 | CAA | H15 | 109.5° | 109.5° |
| C4 | CAA | H16 | 109.5° | 109.4° |
| C4 | CAA | H17 | 109.5° | 109.4° |
| H4 | CAW | H5 | 109.5° | 109.7° |
| H6 | CAX | H7 | 109.5° | 109.7° |
| H11 | CAJ | H12 | 109.5° | 109.5° |
| H13 | CAI | H14 | 109.5° | 109.5° |
| H15 | CAA | H16 | 109.5° | 109.5° |
| H15 | CAA | H17 | 109.4° | 109.5° |
| H16 | CAA | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAR | CAS | H8 | 180.0° | 179.7° |
| CAQ | CAR | CAS | OAY | 179.9° | 179.8° |
| CAR | CAQ | CAP | H9 | 180.0° | 179.7° |
| CAQ | CAR | CAS | CAT | 0.2° | 0.1° |
| CAR | CAQ | CAP | CAM | 179.9° | 179.9° |
| CAR | CAQ | CAP | CAU | 1.0° | 0.6° |
| CAR | CAS | OAY | CAX | 154.2° | 162.8° |
| CAR | CAS | OAY | CAT | 179.6° | 179.9° |
| CAS | CAR | CAQ | CAP | 1.0° | 0.3° |
| CAR | CAS | CAT | CAU | 0.6° | 0.1° |
| CAR | CAS | CAT | OAV | 179.6° | 179.7° |
| CAS | CAR | CAQ | H9 | 179.0° | 179.9° |
| OAY | CAX | CAW | H6 | 119.3° | 119.7° |
| OAY | CAX | CAW | H7 | 119.3° | 119.7° |
| CAX | OAY | CAS | CAT | 25.4° | 17.3° |
| OAY | CAX | CAW | OAV | 63.5° | 59.8° |
| OAY | CAX | CAW | H4 | 56.3° | 179.5° |
| OAY | CAX | CAW | H5 | 176.7° | 59.9° |
| OAY | CAX | H6 | H7 | 122.2° | 120.6° |
| CAW | CAX | OAY | CAS | 56.5° | 46.3° |
| CAX | CAW | OAV | CAT | 43.3° | 46.2° |
| CAX | CAW | OAV | H4 | 119.9° | 119.7° |
| CAX | CAW | OAV | H5 | 119.8° | 119.7° |
| CAX | CAW | H4 | H5 | 120.5° | 120.6° |
| CAW | CAX | H6 | H7 | 122.2° | 120.6° |
| OAY | CAS | CAT | CAU | 179.1° | 179.7° |
| OAY | CAS | CAT | OAV | 0.0° | 0.4° |
| CAS | OAY | CAX | H6 | 175.7° | 73.4° |
| CAS | OAY | CAX | H7 | 62.8° | 166.0° |
| OAY | CAS | CAR | H8 | 0.2° | 0.5° |
| CAQ | CAP | CAM | CAU | 179.0° | 179.5° |
| CAQ | CAP | CAU | CAT | 0.2° | 0.5° |
| CAQ | CAP | CAM | CAL | 29.7° | 5.0° |
| CAQ | CAP | CAM | NAN | 151.0° | 175.3° |
| CAQ | CAP | CAU | H3 | 179.8° | 179.7° |
| CAP | CAQ | CAR | H8 | 179.0° | 180.0° |
| CAS | CAT | CAU | CAP | 0.6° | 0.2° |
| CAS | CAT | CAU | OAV | 179.0° | 179.9° |
| CAS | CAT | OAV | CAW | 10.7° | 17.2° |
| CAS | CAT | CAU | H3 | 179.4° | 179.9° |
| CAT | CAS | CAR | H8 | 179.8° | 179.6° |
| CAM | CAP | CAU | CAT | 179.2° | 180.0° |
| CAP | CAM | CAL | NAN | 179.4° | 179.7° |
| CAP | CAM | CAL | NAK | 178.8° | 180.0° |
| CAP | CAM | NAN | NAO | 179.6° | 180.0° |
| CAM | CAP | CAU | H3 | 0.8° | 0.2° |
| CAM | CAP | CAQ | H9 | 0.1° | 0.2° |
| CAP | CAM | CAL | H10 | 1.2° | 0.0° |
| CAP | CAU | CAT | H3 | 180.0° | 179.8° |
| CAP | CAU | CAT | OAV | 179.6° | 180.0° |
| CAU | CAP | CAM | CAL | 149.4° | 175.5° |
| CAU | CAP | CAM | NAN | 29.9° | 4.1° |
| CAU | CAP | CAQ | H9 | 179.0° | 179.7° |
| CAU | CAT | OAV | CAW | 170.3° | 162.9° |
| OAV | CAT | CAU | H3 | 0.4° | 0.2° |
| CAT | OAV | CAW | H4 | 76.5° | 165.9° |
| CAT | OAV | CAW | H5 | 163.2° | 73.5° |
| OAV | CAW | H4 | H5 | 120.5° | 120.6° |
| OAV | CAW | CAX | H6 | 177.2° | 59.9° |
| OAV | CAW | CAX | H7 | 55.8° | 179.5° |
| CAM | CAL | NAK | H10 | 180.0° | 180.0° |
| CAL | CAM | NAN | NAO | 0.2° | 0.3° |
| CAM | CAL | NAK | NAO | 1.1° | 0.1° |
| CAM | CAL | NAK | CAJ | 179.4° | 180.0° |
| NAN | CAM | CAL | NAK | 0.6° | 0.2° |
| CAM | NAN | NAO | NAK | 0.9° | 0.2° |
| NAN | CAM | CAL | H10 | 179.4° | 179.8° |
| CAL | NAK | NAO | NAN | 1.3° | 0.0° |
| CAL | NAK | NAO | CAJ | 178.3° | 179.9° |
| CAL | NAK | CAJ | CAI | 139.4° | 125.0° |
| CAL | NAK | CAJ | H11 | 100.7° | 115.0° |
| CAL | NAK | CAJ | H12 | 19.5° | 5.0° |
| NAN | NAO | NAK | CAJ | 179.6° | 179.8° |
| NAO | NAK | CAJ | CAI | 42.6° | 54.8° |
| NAO | NAK | CAL | H10 | 178.9° | 179.9° |
| NAO | NAK | CAJ | H11 | 77.3° | 65.2° |
| NAO | NAK | CAJ | H12 | 162.5° | 174.9° |
| NAK | CAJ | CAI | H11 | 119.9° | 120.0° |
| NAK | CAJ | CAI | H12 | 119.9° | 120.0° |
| NAK | CAJ | CAI | C2 | 96.6° | 180.0° |
| CAJ | NAK | CAL | H10 | 0.5° | 0.0° |
| NAK | CAJ | H11 | H12 | 120.3° | 120.0° |
| NAK | CAJ | CAI | H13 | 23.4° | 60.0° |
| NAK | CAJ | CAI | H14 | 143.4° | 60.0° |
| CAJ | CAI | C2 | H13 | 120.0° | 120.0° |
| CAJ | CAI | C2 | H14 | 119.9° | 120.0° |
| CAJ | CAI | C2 | N1 | 40.3° | 0.0° |
| CAJ | CAI | C2 | N3 | 140.8° | 180.0° |
| CAI | CAJ | H11 | H12 | 120.4° | 120.0° |
| CAJ | CAI | H13 | H14 | 120.1° | 120.1° |
| CAI | C2 | N1 | N3 | 178.9° | 180.0° |
| CAI | C2 | N1 | C6 | 178.3° | 180.0° |
| CAI | C2 | N3 | C4 | 178.5° | 180.0° |
| C2 | CAI | CAJ | H11 | 143.5° | 60.0° |
| C2 | CAI | CAJ | H12 | 23.3° | 60.0° |
| C2 | CAI | H13 | H14 | 120.1° | 120.0° |
| CAI | C2 | N3 | H18 | 1.5° | 0.0° |
| C2 | N1 | C6 | O6 | 178.9° | 180.0° |
| C2 | N1 | C6 | C5 | 1.0° | 0.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| N1 | C2 | CAI | H13 | 160.2° | 120.0° |
| N1 | C2 | CAI | H14 | 79.7° | 120.0° |
| N1 | C2 | N3 | H18 | 179.6° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.0° |
| N1 | C6 | O6 | C5 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 1.2° | 0.0° |
| N1 | C6 | C5 | H1 | 178.8° | 180.0° |
| C2 | N3 | C4 | H18 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.0° |
| C2 | N3 | C4 | CAA | 179.0° | 180.0° |
| N3 | C2 | CAI | H13 | 20.9° | 60.0° |
| N3 | C2 | CAI | H14 | 99.2° | 60.0° |
| O6 | C6 | C5 | C4 | 178.7° | 179.9° |
| O6 | C6 | C5 | H1 | 1.3° | 0.1° |
| C6 | C5 | C4 | N3 | 1.1° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | CAA | 179.4° | 180.0° |
| N3 | C4 | C5 | CAA | 178.3° | 180.0° |
| N3 | C4 | C5 | H1 | 178.9° | 180.0° |
| N3 | C4 | CAA | H15 | 180.0° | 90.0° |
| N3 | C4 | CAA | H16 | 60.0° | 150.0° |
| N3 | C4 | CAA | H17 | 60.0° | 30.0° |
| C5 | C4 | CAA | H15 | 1.6° | 90.0° |
| C5 | C4 | CAA | H16 | 118.4° | 30.0° |
| C5 | C4 | CAA | H17 | 121.6° | 150.0° |
| C5 | C4 | N3 | H18 | 179.3° | 180.0° |
| CAA | C4 | C5 | H1 | 0.6° | 0.0° |
| C4 | CAA | H15 | H16 | 120.0° | 120.0° |
| C4 | CAA | H15 | H17 | 120.0° | 120.0° |
| C4 | CAA | H16 | H17 | 120.0° | 119.9° |
| CAA | C4 | N3 | H18 | 1.0° | 0.0° |
| H4 | CAW | CAX | H6 | 62.9° | 59.8° |
| H4 | CAW | CAX | H7 | 175.6° | 60.8° |
| H5 | CAW | CAX | H6 | 57.4° | 179.6° |
| H5 | CAW | CAX | H7 | 64.1° | 59.8° |
| H8 | CAR | CAQ | H9 | 1.0° | 0.3° |
| H11 | CAJ | CAI | H13 | 96.5° | 180.0° |
| H11 | CAJ | CAI | H14 | 23.6° | 60.0° |
| H12 | CAJ | CAI | H13 | 143.2° | 60.0° |
| H12 | CAJ | CAI | H14 | 96.7° | 180.0° |
| H15 | CAA | H16 | H17 | 120.0° | 120.1° |
