2X3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C4 | N3 | sing | 1.34Å | 1.34Å | |
| C5 | C4 | doub | 1.40Å | 1.35Å | |
| C5 | C6 | sing | 1.40Å | 1.34Å | |
| C6 | N1 | sing | 1.35Å | 1.41Å | |
| C8 | N7 | sing | 1.45Å | 1.48Å | |
| C8 | N9 | sing | 1.48Å | 1.46Å | |
| C8 | CAL | sing | 1.55Å | 1.55Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | doub | 1.22Å | 1.24Å | |
| OBD | H3 | sing | 0.97Å | 0.95Å | |
| PBC | OBD | sing | 1.61Å | 1.47Å | |
| PBC | OBF | sing | 1.61Å | 1.47Å | |
| PBC | OAZ | sing | 1.61Å | 1.61Å | |
| OBE | PBC | doub | 1.48Å | 1.47Å | |
| OBF | H4 | sing | 0.97Å | 0.95Å | |
| OAZ | PAY | sing | 1.61Å | 1.61Å | |
| PAY | OBA | doub | 1.48Å | 1.48Å | |
| PAY | OAV | sing | 1.61Å | 1.61Å | |
| PAY | OBB | sing | 1.61Å | 1.48Å | |
| OBB | H5 | sing | 0.97Å | 0.95Å | |
| PAU | OAV | sing | 1.61Å | 1.61Å | |
| PAU | OAT | sing | 1.61Å | 1.63Å | |
| PAU | OAX | sing | 1.61Å | 1.48Å | |
| OAW | PAU | doub | 1.48Å | 1.48Å | |
| OAX | H6 | sing | 0.97Å | 0.95Å | |
| OAT | CAR | sing | 1.43Å | 1.44Å | |
| CAR | CAP | sing | 1.53Å | 1.53Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| CAP | OAO | sing | 1.44Å | 1.44Å | |
| CAP | CAL | sing | 1.58Å | 1.53Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| OAO | CAN | sing | 1.45Å | 1.44Å | |
| CAN | CAM | sing | 1.58Å | 1.55Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| N9 | C4 | sing | 1.37Å | 1.32Å | |
| N9 | CAN | sing | 1.48Å | 1.46Å | |
| N3 | C2 | doub | 1.31Å | 1.34Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | C2 | sing | 1.36Å | 1.40Å | |
| N7 | C5 | sing | 1.42Å | 1.34Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| CAL | OAS | sing | 1.43Å | 1.45Å | |
| CAL | CAM | sing | 1.58Å | 1.49Å | |
| OAS | H15 | sing | 0.97Å | 0.95Å | |
| CAM | OAQ | sing | 1.43Å | 1.43Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| OAQ | H17 | sing | 0.97Å | 0.95Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | N3 | 119.9° | 119.3° |
| C2 | N2 | H11 | 120.0° | 120.0° |
| C2 | N2 | H12 | 120.0° | 120.0° |
| N2 | C2 | N1 | 121.1° | 119.3° |
| N3 | C4 | C5 | 121.9° | 118.9° |
| N3 | C4 | N9 | 128.7° | 133.2° |
| C4 | N3 | C2 | 120.7° | 121.7° |
| C4 | C5 | C6 | 120.2° | 118.9° |
| C5 | C4 | N9 | 108.8° | 107.6° |
| C4 | C5 | N7 | 109.7° | 109.5° |
| C5 | C6 | N1 | 119.0° | 119.0° |
| C5 | C6 | O6 | 120.7° | 120.5° |
| C6 | C5 | N7 | 130.1° | 131.5° |
| N1 | C6 | O6 | 120.3° | 120.5° |
| C6 | N1 | C2 | 119.2° | 119.9° |
| C6 | N1 | H18 | 120.4° | 120.1° |
| N7 | C8 | N9 | 98.7° | 103.2° |
| N7 | C8 | CAL | 115.4° | 115.0° |
| N7 | C8 | H2 | 115.2° | 110.9° |
| C8 | N7 | C5 | 109.0° | 104.8° |
| C8 | N7 | H13 | 109.6° | 127.7° |
| N9 | C8 | CAL | 95.5° | 104.6° |
| N9 | C8 | H2 | 115.5° | 111.0° |
| C8 | N9 | C4 | 110.7° | 105.1° |
| C8 | N9 | CAN | 108.2° | 104.1° |
| CAL | C8 | H2 | 113.9° | 111.6° |
| C8 | CAL | CAP | 110.2° | 99.4° |
| C8 | CAL | OAS | 115.0° | 117.8° |
| C8 | CAL | CAM | 104.0° | 101.9° |
| H3 | OBD | PBC | 109.5° | 114.0° |
| OBD | PBC | OBF | 118.7° | 109.4° |
| OBD | PBC | OAZ | 97.4° | 109.5° |
| OBD | PBC | OBE | 118.4° | 109.4° |
| OBF | PBC | OAZ | 97.2° | 109.5° |
| OBF | PBC | OBE | 118.4° | 109.5° |
| PBC | OBF | H4 | 109.5° | 114.0° |
| OAZ | PBC | OBE | 96.7° | 109.5° |
| PBC | OAZ | PAY | 121.4° | 134.0° |
| OAZ | PAY | OBA | 108.9° | 109.4° |
| OAZ | PAY | OAV | 101.5° | 109.5° |
| OAZ | PAY | OBB | 109.8° | 109.5° |
| OBA | PAY | OAV | 108.0° | 109.5° |
| OBA | PAY | OBB | 119.4° | 109.5° |
| OAV | PAY | OBB | 107.8° | 109.5° |
| PAY | OAV | PAU | 119.9° | 134.0° |
| PAY | OBB | H5 | 109.5° | 114.0° |
| OAV | PAU | OAT | 101.7° | 109.4° |
| OAV | PAU | OAX | 108.8° | 109.5° |
| OAV | PAU | OAW | 108.9° | 109.5° |
| OAT | PAU | OAX | 108.7° | 109.5° |
| OAT | PAU | OAW | 107.7° | 109.4° |
| PAU | OAT | CAR | 121.6° | 123.0° |
| OAX | PAU | OAW | 119.6° | 109.5° |
| PAU | OAX | H6 | 109.5° | 114.1° |
| OAT | CAR | CAP | 109.3° | 109.5° |
| OAT | CAR | H7 | 109.5° | 109.5° |
| OAT | CAR | H8 | 109.5° | 109.5° |
| CAP | CAR | H7 | 109.5° | 109.4° |
| CAP | CAR | H8 | 109.5° | 109.4° |
| CAR | CAP | OAO | 111.0° | 110.7° |
| CAR | CAP | CAL | 112.6° | 110.7° |
| CAR | CAP | H9 | 110.0° | 110.6° |
| H7 | CAR | H8 | 109.5° | 109.5° |
| OAO | CAP | CAL | 101.6° | 103.2° |
| OAO | CAP | H9 | 111.4° | 110.6° |
| CAP | OAO | CAN | 105.0° | 109.5° |
| CAL | CAP | H9 | 110.1° | 110.8° |
| CAP | CAL | OAS | 112.3° | 118.3° |
| CAP | CAL | CAM | 98.2° | 96.6° |
| OAO | CAN | CAM | 105.6° | 101.3° |
| OAO | CAN | H10 | 115.6° | 115.1° |
| OAO | CAN | N9 | 113.8° | 109.1° |
| CAM | CAN | H10 | 113.7° | 115.9° |
| CAM | CAN | N9 | 89.6° | 97.4° |
| CAN | CAM | CAL | 90.9° | 93.8° |
| CAN | CAM | OAQ | 114.1° | 112.5° |
| CAN | CAM | H16 | 111.8° | 112.4° |
| H10 | CAN | N9 | 115.2° | 115.8° |
| C4 | N9 | CAN | 136.2° | 150.1° |
| N3 | C2 | N1 | 118.9° | 121.5° |
| H11 | N2 | H12 | 120.0° | 120.0° |
| C2 | N1 | H18 | 120.4° | 120.0° |
| C5 | N7 | H13 | 109.6° | 127.6° |
| OAS | CAL | CAM | 115.5° | 119.0° |
| CAL | OAS | H15 | 109.5° | 114.0° |
| CAL | CAM | OAQ | 111.9° | 112.4° |
| CAL | CAM | H16 | 112.6° | 112.5° |
| OAQ | CAM | H16 | 113.6° | 112.1° |
| CAM | OAQ | H17 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | N3 | C4 | 178.1° | 179.5° |
| N2 | C2 | N1 | C6 | 179.1° | 177.5° |
| N2 | C2 | N3 | N1 | 179.6° | 179.7° |
| C2 | N2 | H11 | H12 | 180.0° | 180.0° |
| N2 | C2 | N1 | H18 | 0.9° | 2.6° |
| N3 | C4 | C5 | N9 | 171.5° | 174.8° |
| N3 | C4 | C5 | C6 | 3.6° | 4.2° |
| N3 | C4 | N9 | C8 | 174.3° | 159.2° |
| N3 | C4 | N9 | CAN | 34.5° | 33.2° |
| C4 | N3 | C2 | N1 | 2.3° | 0.8° |
| N3 | C4 | C5 | N7 | 176.4° | 173.1° |
| C4 | C5 | C6 | N7 | 180.0° | 176.6° |
| C4 | C5 | C6 | N1 | 0.7° | 1.3° |
| C4 | C5 | N7 | C8 | 6.7° | 8.4° |
| C5 | C4 | N9 | C8 | 15.0° | 27.2° |
| C4 | C5 | C6 | O6 | 178.5° | 178.4° |
| C5 | C4 | N9 | CAN | 136.3° | 140.5° |
| C5 | C4 | N3 | C2 | 4.4° | 4.0° |
| C4 | C5 | N7 | H13 | 126.6° | 171.6° |
| C5 | C6 | N1 | O6 | 179.2° | 179.7° |
| C6 | C5 | N7 | C8 | 173.2° | 168.4° |
| C6 | C5 | C4 | N9 | 175.1° | 170.6° |
| C5 | C6 | N1 | C2 | 1.3° | 1.8° |
| C6 | C5 | N7 | H13 | 53.3° | 11.6° |
| C5 | C6 | N1 | H18 | 178.7° | 178.1° |
| C6 | N1 | C2 | N3 | 0.5° | 2.2° |
| C6 | N1 | C2 | H18 | 180.0° | 179.9° |
| N1 | C6 | C5 | N7 | 179.3° | 175.2° |
| N7 | C8 | N9 | CAL | 116.8° | 120.7° |
| N7 | C8 | N9 | H2 | 123.4° | 118.8° |
| N7 | C8 | CAL | H2 | 136.6° | 127.4° |
| N7 | C8 | CAL | CAP | 174.0° | 166.1° |
| N7 | C8 | N9 | C4 | 17.5° | 31.7° |
| N7 | C8 | N9 | CAN | 141.9° | 142.0° |
| C8 | N7 | C5 | H13 | 119.9° | 180.0° |
| N7 | C8 | CAL | OAS | 45.8° | 37.0° |
| N7 | C8 | CAL | CAM | 81.5° | 95.1° |
| N9 | C8 | CAL | H2 | 121.0° | 120.1° |
| N9 | C8 | CAL | CAP | 83.6° | 81.4° |
| C8 | N9 | CAN | OAO | 47.5° | 53.2° |
| C8 | N9 | CAN | CAM | 59.4° | 51.5° |
| C8 | N9 | CAN | H10 | 175.6° | 175.0° |
| C8 | N9 | C4 | CAN | 151.2° | 167.6° |
| N9 | C8 | N7 | C5 | 14.1° | 23.8° |
| N9 | C8 | N7 | H13 | 134.0° | 156.1° |
| N9 | C8 | CAL | OAS | 148.2° | 149.5° |
| N9 | C8 | CAL | CAM | 20.8° | 17.4° |
| C8 | CAL | CAP | CAR | 61.2° | 56.8° |
| C8 | CAL | CAP | OAO | 57.6° | 61.7° |
| C8 | CAL | CAP | OAS | 129.7° | 128.8° |
| C8 | CAL | CAP | CAM | 108.3° | 103.2° |
| C8 | CAL | CAP | H9 | 175.7° | 179.8° |
| C8 | CAL | CAM | CAN | 55.4° | 46.0° |
| CAL | C8 | N9 | C4 | 134.3° | 152.4° |
| CAL | C8 | N9 | CAN | 25.1° | 21.3° |
| CAL | C8 | N7 | C5 | 114.5° | 137.2° |
| CAL | C8 | N7 | H13 | 125.6° | 42.8° |
| C8 | CAL | OAS | CAM | 121.3° | 123.9° |
| C8 | CAL | OAS | H15 | 180.0° | 180.0° |
| C8 | CAL | CAM | OAQ | 171.9° | 162.2° |
| C8 | CAL | CAM | H16 | 58.7° | 70.2° |
| H2 | C8 | CAL | CAP | 37.4° | 38.7° |
| H2 | C8 | N9 | C4 | 105.9° | 87.2° |
| H2 | C8 | N9 | CAN | 94.6° | 99.2° |
| H2 | C8 | N7 | C5 | 109.5° | 95.1° |
| H2 | C8 | N7 | H13 | 10.4° | 84.9° |
| H2 | C8 | CAL | OAS | 90.8° | 90.4° |
| H2 | C8 | CAL | CAM | 141.9° | 137.6° |
| O6 | C6 | N1 | C2 | 179.5° | 178.4° |
| O6 | C6 | C5 | N7 | 1.5° | 5.0° |
| O6 | C6 | N1 | H18 | 0.5° | 1.6° |
| H3 | OBD | PBC | OBF | 155.8° | 60.1° |
| H3 | OBD | PBC | OAZ | 101.7° | 60.0° |
| H3 | OBD | PBC | OBE | 0.0° | 180.0° |
| OBD | PBC | OBF | OAZ | 102.6° | 120.0° |
| OBD | PBC | OBF | OBE | 155.8° | 119.9° |
| OBD | PBC | OAZ | OBE | 119.9° | 120.0° |
| OBD | PBC | OBF | H4 | 155.8° | 60.0° |
| OBD | PBC | OAZ | PAY | 68.6° | 80.0° |
| OBF | PBC | OAZ | OBE | 119.8° | 120.1° |
| OBF | PBC | OAZ | PAY | 51.7° | 160.0° |
| OAZ | PBC | OBF | H4 | 101.7° | 180.0° |
| PBC | OAZ | PAY | OBA | 112.3° | 40.0° |
| PBC | OAZ | PAY | OAV | 134.0° | 160.1° |
| PBC | OAZ | PAY | OBB | 20.1° | 80.0° |
| OBE | PBC | OBF | H4 | 0.0° | 59.9° |
| OBE | PBC | OAZ | PAY | 171.6° | 39.9° |
| OAZ | PAY | OBA | OAV | 109.4° | 120.0° |
| OAZ | PAY | OBA | OBB | 127.1° | 120.0° |
| OAZ | PAY | OAV | OBB | 115.3° | 120.0° |
| OAZ | PAY | OBB | H5 | 126.6° | 60.0° |
| OAZ | PAY | OAV | PAU | 63.9° | 164.9° |
| OBA | PAY | OAV | OBB | 130.3° | 120.0° |
| OBA | PAY | OBB | H5 | 0.0° | 180.0° |
| OBA | PAY | OAV | PAU | 178.2° | 45.0° |
| OAV | PAY | OBB | H5 | 123.6° | 60.0° |
| PAY | OAV | PAU | OAT | 177.5° | 165.0° |
| PAY | OAV | PAU | OAX | 67.8° | 75.0° |
| PAY | OAV | PAU | OAW | 64.0° | 45.1° |
| OBB | PAY | OAV | PAU | 51.5° | 75.1° |
| OAV | PAU | OAT | OAX | 114.6° | 120.0° |
| OAV | PAU | OAT | OAW | 114.4° | 119.9° |
| OAV | PAU | OAX | OAW | 125.9° | 120.0° |
| OAV | PAU | OAX | H6 | 125.9° | 60.0° |
| OAV | PAU | OAT | CAR | 25.0° | 175.0° |
| OAT | PAU | OAX | OAW | 124.2° | 120.0° |
| OAT | PAU | OAX | H6 | 124.2° | 60.0° |
| PAU | OAT | CAR | CAP | 90.7° | 180.0° |
| PAU | OAT | CAR | H7 | 149.3° | 60.0° |
| PAU | OAT | CAR | H8 | 29.2° | 60.1° |
| OAX | PAU | OAT | CAR | 89.6° | 65.0° |
| OAW | PAU | OAX | H6 | 0.0° | 180.0° |
| OAW | PAU | OAT | CAR | 139.4° | 55.1° |
| OAT | CAR | CAP | H7 | 120.0° | 120.0° |
| OAT | CAR | CAP | H8 | 119.9° | 120.0° |
| OAT | CAR | H7 | H8 | 120.1° | 120.1° |
| OAT | CAR | CAP | OAO | 10.5° | 67.7° |
| OAT | CAR | CAP | CAL | 123.6° | 178.5° |
| OAT | CAR | CAP | H9 | 113.2° | 55.3° |
| CAP | CAR | H7 | H8 | 120.1° | 120.0° |
| CAR | CAP | OAO | CAL | 119.9° | 118.5° |
| CAR | CAP | OAO | H9 | 122.9° | 123.0° |
| CAR | CAP | CAL | H9 | 123.1° | 123.1° |
| CAR | CAP | OAO | CAN | 137.8° | 127.2° |
| CAR | CAP | CAL | OAS | 68.5° | 72.0° |
| CAR | CAP | CAL | CAM | 169.5° | 160.0° |
| H7 | CAR | CAP | OAO | 109.5° | 52.3° |
| H7 | CAR | CAP | CAL | 3.6° | 61.5° |
| H7 | CAR | CAP | H9 | 126.8° | 175.3° |
| H8 | CAR | CAP | OAO | 130.4° | 172.3° |
| H8 | CAR | CAP | CAL | 116.4° | 58.5° |
| H8 | CAR | CAP | H9 | 6.7° | 64.7° |
| OAO | CAP | CAL | H9 | 118.1° | 118.5° |
| CAP | OAO | CAN | CAM | 20.0° | 27.9° |
| CAP | OAO | CAN | H10 | 146.6° | 153.8° |
| CAP | OAO | CAN | N9 | 76.7° | 74.1° |
| OAO | CAP | CAL | OAS | 172.7° | 169.5° |
| OAO | CAP | CAL | CAM | 50.8° | 41.5° |
| CAL | CAP | OAO | CAN | 17.9° | 8.8° |
| CAP | CAL | CAM | CAN | 57.9° | 55.1° |
| CAP | CAL | OAS | CAM | 111.6° | 116.5° |
| CAP | CAL | OAS | H15 | 52.9° | 60.4° |
| CAP | CAL | CAM | OAQ | 58.7° | 61.1° |
| CAP | CAL | CAM | H16 | 171.9° | 171.3° |
| H9 | CAP | OAO | CAN | 99.3° | 109.8° |
| H9 | CAP | CAL | OAS | 54.6° | 51.1° |
| H9 | CAP | CAL | CAM | 67.4° | 76.9° |
| OAO | CAN | CAM | H10 | 127.8° | 125.3° |
| OAO | CAN | CAM | N9 | 114.7° | 111.3° |
| OAO | CAN | H10 | N9 | 136.1° | 128.9° |
| OAO | CAN | N9 | C4 | 160.8° | 139.1° |
| OAO | CAN | CAM | CAL | 49.3° | 52.0° |
| OAO | CAN | CAM | OAQ | 65.2° | 64.1° |
| OAO | CAN | CAM | H16 | 164.1° | 168.3° |
| CAM | CAN | H10 | N9 | 101.4° | 113.2° |
| CAM | CAN | N9 | C4 | 92.3° | 116.2° |
| CAN | CAM | CAL | OAS | 177.5° | 177.4° |
| CAN | CAM | CAL | OAQ | 116.5° | 116.2° |
| CAN | CAM | CAL | H16 | 114.1° | 116.2° |
| CAN | CAM | OAQ | H16 | 129.7° | 127.8° |
| CAN | CAM | OAQ | H17 | 180.0° | 61.4° |
| H10 | CAN | N9 | C4 | 23.9° | 7.4° |
| H10 | CAN | CAM | CAL | 177.1° | 177.3° |
| H10 | CAN | CAM | OAQ | 62.6° | 61.1° |
| H10 | CAN | CAM | H16 | 68.1° | 66.5° |
| N9 | C4 | N3 | C2 | 174.0° | 169.2° |
| N9 | C4 | C5 | N7 | 5.0° | 12.2° |
| N9 | CAN | CAM | CAL | 65.4° | 59.2° |
| N9 | CAN | CAM | OAQ | 179.9° | 175.4° |
| N9 | CAN | CAM | H16 | 49.4° | 57.0° |
| N3 | C2 | N2 | H11 | 0.0° | 0.0° |
| N3 | C2 | N2 | H12 | 180.0° | 180.0° |
| N3 | C2 | N1 | H18 | 179.5° | 177.7° |
| H11 | N2 | C2 | N1 | 179.6° | 179.7° |
| H12 | N2 | C2 | N1 | 0.4° | 0.3° |
| OAS | CAL | CAM | OAQ | 61.0° | 66.4° |
| OAS | CAL | CAM | H16 | 68.4° | 61.2° |
| CAM | CAL | OAS | H15 | 58.7° | 56.1° |
| CAL | CAM | OAQ | H16 | 128.8° | 127.8° |
| CAL | CAM | OAQ | H17 | 78.6° | 165.7° |
| H16 | CAM | OAQ | H17 | 50.3° | 66.4° |
