JXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CAM | sing | 1.35Å | 1.33Å | |
| CAM | O2 | doub | 1.21Å | 1.24Å | |
| CAM | CAP | sing | 1.51Å | 1.43Å | |
| CAD | CAN | sing | 1.51Å | 1.41Å | |
| CAP | CAN | sing | 1.50Å | 1.44Å | |
| CAP | NAQ | sing | 1.47Å | 1.49Å | |
| O | CAH | doub | 1.21Å | 1.39Å | |
| CAN | CAI | doub | 1.29Å | 1.41Å | |
| NAQ | CAH | sing | 1.35Å | 1.34Å | |
| NAQ | CAJ | sing | 1.47Å | 1.48Å | |
| CAI | CAO | sing | 1.50Å | 1.42Å | |
| CAJ | CAO | sing | 1.53Å | 1.52Å | |
| CAO | NAK | sing | 1.47Å | 1.49Å | |
| OAF | SAR | doub | 1.42Å | 1.49Å | |
| OAL | SAR | sing | 1.52Å | 1.53Å | |
| OAL | NAK | sing | 1.46Å | 1.49Å | |
| SAR | OAE | doub | 1.42Å | 1.53Å | |
| SAR | OAG | sing | 1.52Å | 1.52Å | |
| NAK | H1 | sing | 1.01Å | 1.00Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| OAG | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CAM | O2 | 121.2° | 120.0° |
| N | CAM | CAP | 119.0° | 120.0° |
| CAM | N | H10 | 120.0° | 120.0° |
| CAM | N | H11 | 120.0° | 120.0° |
| O2 | CAM | CAP | 119.6° | 120.0° |
| CAM | CAP | CAN | 115.6° | 109.5° |
| CAM | CAP | NAQ | 114.4° | 109.6° |
| CAM | CAP | H9 | 107.2° | 109.5° |
| CAD | CAN | CAP | 119.6° | 118.2° |
| CAD | CAN | CAI | 117.6° | 118.2° |
| CAN | CAD | H6 | 109.5° | 109.4° |
| CAN | CAD | H7 | 109.4° | 109.5° |
| CAN | CAD | H8 | 109.5° | 109.5° |
| CAN | CAP | NAQ | 105.8° | 109.2° |
| CAP | CAN | CAI | 122.7° | 123.6° |
| CAN | CAP | H9 | 107.0° | 109.6° |
| CAP | NAQ | CAH | 124.2° | 121.3° |
| CAP | NAQ | CAJ | 115.5° | 117.3° |
| NAQ | CAP | H9 | 106.4° | 109.5° |
| O | CAH | NAQ | 122.4° | 120.0° |
| O | CAH | H13 | 118.8° | 120.0° |
| CAN | CAI | CAO | 124.6° | 124.6° |
| CAN | CAI | H5 | 117.7° | 117.7° |
| CAH | NAQ | CAJ | 119.9° | 121.3° |
| NAQ | CAH | H13 | 118.8° | 120.0° |
| NAQ | CAJ | CAO | 103.6° | 107.9° |
| NAQ | CAJ | H3 | 110.9° | 109.8° |
| NAQ | CAJ | H4 | 110.9° | 109.8° |
| CAI | CAO | CAJ | 109.6° | 110.3° |
| CAI | CAO | NAK | 109.5° | 109.3° |
| CAI | CAO | H2 | 109.5° | 109.3° |
| CAO | CAI | H5 | 117.7° | 117.7° |
| CAJ | CAO | NAK | 111.4° | 109.3° |
| CAJ | CAO | H2 | 108.2° | 109.4° |
| CAO | CAJ | H3 | 110.9° | 109.8° |
| CAO | CAJ | H4 | 110.9° | 109.8° |
| CAO | NAK | OAL | 112.2° | 111.0° |
| CAO | NAK | H1 | 108.8° | 111.0° |
| NAK | CAO | H2 | 108.6° | 109.3° |
| OAF | SAR | OAL | 110.7° | 106.4° |
| OAF | SAR | OAE | 108.4° | 123.1° |
| OAF | SAR | OAG | 109.9° | 106.4° |
| SAR | OAL | NAK | 115.9° | 114.0° |
| OAL | SAR | OAE | 106.2° | 106.4° |
| OAL | SAR | OAG | 111.4° | 107.2° |
| OAL | NAK | H1 | 108.8° | 111.0° |
| OAE | SAR | OAG | 110.0° | 106.4° |
| SAR | OAG | H14 | 109.5° | 113.9° |
| H3 | CAJ | H4 | 109.5° | 109.8° |
| H6 | CAD | H7 | 109.5° | 109.5° |
| H6 | CAD | H8 | 109.4° | 109.4° |
| H7 | CAD | H8 | 109.5° | 109.5° |
| H10 | N | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CAM | O2 | CAP | 174.8° | 180.0° |
| N | CAM | CAP | CAN | 124.5° | 115.0° |
| N | CAM | CAP | NAQ | 112.3° | 125.3° |
| N | CAM | CAP | H9 | 5.3° | 5.2° |
| CAM | N | H10 | H11 | 180.0° | 180.0° |
| O2 | CAM | CAP | CAN | 60.6° | 65.0° |
| O2 | CAM | CAP | NAQ | 62.6° | 54.7° |
| O2 | CAM | CAP | H9 | 179.8° | 174.8° |
| O2 | CAM | N | H10 | 0.0° | 0.0° |
| O2 | CAM | N | H11 | 180.0° | 180.0° |
| CAM | CAP | CAN | CAD | 68.6° | 49.1° |
| CAM | CAP | CAN | NAQ | 127.6° | 120.0° |
| CAM | CAP | CAN | H9 | 119.2° | 120.1° |
| CAM | CAP | NAQ | H9 | 118.1° | 120.1° |
| CAM | CAP | CAN | CAI | 114.7° | 130.9° |
| CAM | CAP | NAQ | CAH | 95.4° | 17.1° |
| CAM | CAP | NAQ | CAJ | 76.9° | 162.9° |
| CAP | CAM | N | H10 | 174.9° | 180.0° |
| CAP | CAM | N | H11 | 5.2° | 0.0° |
| CAD | CAN | CAP | CAI | 176.7° | 180.0° |
| CAD | CAN | CAP | NAQ | 163.8° | 169.1° |
| CAD | CAN | CAI | CAO | 177.0° | 179.1° |
| CAD | CAN | CAI | H5 | 3.0° | 0.9° |
| CAN | CAD | H6 | H7 | 120.0° | 120.0° |
| CAN | CAD | H6 | H8 | 120.0° | 120.0° |
| CAN | CAD | H7 | H8 | 120.0° | 120.1° |
| CAD | CAN | CAP | H9 | 50.7° | 71.0° |
| CAN | CAP | NAQ | H9 | 113.5° | 119.9° |
| CAN | CAP | NAQ | CAH | 136.2° | 137.0° |
| CAN | CAP | NAQ | CAJ | 51.5° | 43.0° |
| CAP | CAN | CAI | CAO | 0.2° | 0.9° |
| CAP | CAN | CAI | H5 | 179.8° | 179.1° |
| CAP | CAN | CAD | H6 | 180.0° | 180.0° |
| CAP | CAN | CAD | H7 | 60.0° | 60.0° |
| CAP | CAN | CAD | H8 | 60.0° | 60.0° |
| CAP | NAQ | CAH | O | 12.3° | 3.8° |
| NAQ | CAP | CAN | CAI | 12.9° | 10.9° |
| CAP | NAQ | CAH | CAJ | 171.9° | 180.0° |
| CAP | NAQ | CAJ | CAO | 73.0° | 61.9° |
| CAP | NAQ | CAJ | H3 | 168.0° | 178.4° |
| CAP | NAQ | CAJ | H4 | 46.1° | 57.6° |
| CAP | NAQ | CAH | H13 | 167.6° | 176.3° |
| O | CAH | NAQ | H13 | 180.0° | 179.9° |
| O | CAH | NAQ | CAJ | 175.7° | 176.2° |
| CAN | CAI | CAO | H5 | 180.0° | 180.0° |
| CAN | CAI | CAO | CAJ | 20.4° | 19.1° |
| CAN | CAI | CAO | NAK | 102.1° | 139.3° |
| CAN | CAI | CAO | H2 | 138.9° | 101.1° |
| CAI | CAN | CAD | H6 | 3.1° | 0.0° |
| CAI | CAN | CAD | H7 | 123.2° | 120.0° |
| CAI | CAN | CAD | H8 | 116.8° | 120.0° |
| CAI | CAN | CAP | H9 | 126.0° | 109.0° |
| CAH | NAQ | CAJ | CAO | 114.4° | 118.0° |
| CAH | NAQ | CAJ | H3 | 4.6° | 1.6° |
| CAH | NAQ | CAJ | H4 | 126.5° | 122.4° |
| CAH | NAQ | CAP | H9 | 22.7° | 103.1° |
| NAQ | CAJ | CAO | CAI | 51.2° | 45.5° |
| NAQ | CAJ | CAO | H3 | 119.0° | 119.6° |
| NAQ | CAJ | CAO | H4 | 119.1° | 119.6° |
| NAQ | CAJ | CAO | NAK | 70.1° | 165.7° |
| NAQ | CAJ | CAO | H2 | 170.6° | 74.7° |
| NAQ | CAJ | H3 | H4 | 122.7° | 120.8° |
| CAJ | NAQ | CAP | H9 | 165.1° | 77.0° |
| CAJ | NAQ | CAH | H13 | 4.3° | 3.7° |
| CAI | CAO | CAJ | NAK | 121.4° | 120.1° |
| CAI | CAO | CAJ | H2 | 119.4° | 120.2° |
| CAI | CAO | NAK | H2 | 119.6° | 119.6° |
| CAI | CAO | NAK | OAL | 58.4° | 89.6° |
| CAI | CAO | NAK | H1 | 178.8° | 34.4° |
| CAI | CAO | CAJ | H3 | 170.3° | 165.1° |
| CAI | CAO | CAJ | H4 | 67.8° | 74.0° |
| CAJ | CAO | NAK | H2 | 119.0° | 119.7° |
| CAJ | CAO | NAK | OAL | 63.1° | 149.6° |
| CAJ | CAO | NAK | H1 | 57.3° | 86.4° |
| CAO | CAJ | H3 | H4 | 122.7° | 120.8° |
| CAJ | CAO | CAI | H5 | 159.6° | 160.9° |
| CAO | NAK | OAL | SAR | 166.7° | 179.9° |
| CAO | NAK | OAL | H1 | 120.4° | 124.0° |
| NAK | CAO | CAJ | H3 | 48.9° | 74.7° |
| NAK | CAO | CAJ | H4 | 170.8° | 46.1° |
| NAK | CAO | CAI | H5 | 77.9° | 40.7° |
| OAF | SAR | OAL | OAE | 117.5° | 132.9° |
| OAF | SAR | OAL | OAG | 122.7° | 113.6° |
| OAF | SAR | OAL | NAK | 164.6° | 171.5° |
| OAF | SAR | OAE | OAG | 120.2° | 123.0° |
| OAF | SAR | OAG | H14 | 0.0° | 66.5° |
| OAL | SAR | OAE | OAG | 120.7° | 114.1° |
| SAR | OAL | NAK | H1 | 72.8° | 56.1° |
| OAL | SAR | OAG | H14 | 123.2° | 180.0° |
| NAK | OAL | SAR | OAE | 77.9° | 38.6° |
| NAK | OAL | SAR | OAG | 41.9° | 75.0° |
| OAL | NAK | CAO | H2 | 177.9° | 29.9° |
| OAE | SAR | OAG | H14 | 119.3° | 66.4° |
| H1 | NAK | CAO | H2 | 61.7° | 153.9° |
| H2 | CAO | CAJ | H3 | 70.3° | 44.9° |
| H2 | CAO | CAJ | H4 | 51.6° | 165.8° |
| H2 | CAO | CAI | H5 | 41.1° | 78.9° |
| H6 | CAD | H7 | H8 | 120.0° | 120.0° |
