LTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | CAP | sing | 1.43Å | 1.42Å | |
| CAQ | CAP | sing | 1.54Å | 1.51Å | |
| CAQ | CAR | sing | 1.55Å | 1.52Å | |
| O2 | C2 | doub | 1.22Å | 1.26Å | |
| CAP | CAN | sing | 1.54Å | 1.53Å | |
| C2 | N3 | sing | 1.33Å | 1.32Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | |
| CAR | N1 | sing | 1.47Å | 1.46Å | |
| CAR | OAO | sing | 1.44Å | 1.43Å | |
| N1 | C6 | sing | 1.36Å | 1.47Å | |
| CAN | OAO | sing | 1.44Å | 1.43Å | |
| CAN | CAM | sing | 1.53Å | 1.53Å | |
| C4 | NAX | sing | 1.38Å | 1.36Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | |
| CAM | OAL | sing | 1.43Å | 1.44Å | |
| C6 | C5 | doub | 1.35Å | 1.46Å | |
| OAL | PAI | sing | 1.61Å | 1.63Å | |
| OBB | PAF | doub | 1.48Å | 1.51Å | |
| OAJ | PAI | doub | 1.48Å | 1.51Å | |
| PAI | OAK | sing | 1.61Å | 1.50Å | |
| PAI | OAH | sing | 1.61Å | 1.59Å | |
| OAE | PAF | sing | 1.61Å | 1.52Å | |
| PAF | OAH | sing | 1.61Å | 1.59Å | |
| PAF | OAG | sing | 1.61Å | 1.51Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| OAG | H2 | sing | 0.97Å | 0.95Å | |
| OAK | H3 | sing | 0.97Å | 0.95Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| O12 | H8 | sing | 0.97Å | 0.95Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| NAX | H14 | sing | 0.97Å | 1.00Å | |
| NAX | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | CAP | CAQ | 108.9° | 110.6° |
| O12 | CAP | CAN | 110.7° | 110.5° |
| O12 | CAP | H7 | 111.3° | 110.4° |
| CAP | O12 | H8 | 109.5° | 114.0° |
| CAP | CAQ | CAR | 105.8° | 104.0° |
| CAQ | CAP | CAN | 105.8° | 104.1° |
| CAQ | CAP | H7 | 110.1° | 110.5° |
| CAP | CAQ | H9 | 110.4° | 110.6° |
| CAP | CAQ | H10 | 110.4° | 110.5° |
| CAQ | CAR | N1 | 106.1° | 110.4° |
| CAQ | CAR | OAO | 107.5° | 104.8° |
| CAR | CAQ | H9 | 110.4° | 110.5° |
| CAR | CAQ | H10 | 110.4° | 110.4° |
| CAQ | CAR | H11 | 109.3° | 110.3° |
| O2 | C2 | N3 | 117.3° | 119.5° |
| O2 | C2 | N1 | 122.0° | 119.5° |
| CAP | CAN | OAO | 106.7° | 104.8° |
| CAP | CAN | CAM | 114.6° | 110.4° |
| CAP | CAN | H6 | 107.5° | 110.5° |
| CAN | CAP | H7 | 109.9° | 110.5° |
| N3 | C2 | N1 | 120.6° | 121.0° |
| C2 | N3 | C4 | 123.8° | 120.7° |
| C2 | N1 | CAR | 119.0° | 119.8° |
| C2 | N1 | C6 | 122.1° | 120.4° |
| N3 | C4 | NAX | 119.8° | 120.2° |
| N3 | C4 | C5 | 119.8° | 119.6° |
| N1 | CAR | OAO | 112.8° | 110.4° |
| CAR | N1 | C6 | 118.9° | 119.8° |
| N1 | CAR | H11 | 110.2° | 110.4° |
| CAR | OAO | CAN | 110.1° | 105.3° |
| OAO | CAR | H11 | 110.7° | 110.5° |
| N1 | C6 | C5 | 112.9° | 119.2° |
| N1 | C6 | H12 | 123.6° | 120.4° |
| OAO | CAN | CAM | 111.5° | 110.3° |
| OAO | CAN | H6 | 108.8° | 110.4° |
| CAN | CAM | OAL | 113.0° | 109.5° |
| CAN | CAM | H4 | 108.6° | 109.5° |
| CAN | CAM | H5 | 108.6° | 109.5° |
| CAM | CAN | H6 | 107.5° | 110.3° |
| NAX | C4 | C5 | 120.4° | 120.2° |
| C4 | NAX | H14 | 120.0° | 120.1° |
| C4 | NAX | H15 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.0° |
| C4 | C5 | H13 | 119.6° | 120.5° |
| CAM | OAL | PAI | 123.7° | 123.0° |
| OAL | CAM | H4 | 108.6° | 109.5° |
| OAL | CAM | H5 | 108.6° | 109.5° |
| C5 | C6 | H12 | 123.5° | 120.4° |
| C6 | C5 | H13 | 119.6° | 120.5° |
| OAL | PAI | OAJ | 110.6° | 109.4° |
| OAL | PAI | OAK | 108.7° | 109.5° |
| OAL | PAI | OAH | 104.8° | 109.5° |
| OBB | PAF | OAE | 113.8° | 109.5° |
| OBB | PAF | OAH | 104.4° | 109.5° |
| OBB | PAF | OAG | 114.6° | 109.5° |
| OAJ | PAI | OAK | 118.1° | 109.5° |
| OAJ | PAI | OAH | 108.5° | 109.5° |
| OAK | PAI | OAH | 105.3° | 109.5° |
| PAI | OAK | H3 | 109.5° | 114.0° |
| PAI | OAH | PAF | 118.5° | 134.0° |
| OAE | PAF | OAH | 104.2° | 109.5° |
| OAE | PAF | OAG | 115.2° | 109.4° |
| PAF | OAE | H1 | 109.5° | 114.0° |
| OAH | PAF | OAG | 102.5° | 109.5° |
| PAF | OAG | H2 | 109.5° | 114.0° |
| H4 | CAM | H5 | 109.5° | 109.4° |
| H9 | CAQ | H10 | 109.5° | 110.6° |
| H14 | NAX | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | CAP | CAQ | CAN | 119.0° | 118.7° |
| O12 | CAP | CAQ | H7 | 122.4° | 122.6° |
| O12 | CAP | CAQ | CAR | 124.0° | 118.8° |
| O12 | CAP | CAN | H7 | 123.4° | 122.5° |
| O12 | CAP | CAN | OAO | 133.6° | 142.8° |
| O12 | CAP | CAN | CAM | 102.4° | 98.4° |
| O12 | CAP | CAN | H6 | 17.0° | 23.9° |
| O12 | CAP | CAQ | H9 | 4.6° | 0.1° |
| O12 | CAP | CAQ | H10 | 116.6° | 122.7° |
| CAP | CAQ | CAR | H9 | 119.4° | 118.7° |
| CAP | CAQ | CAR | H10 | 119.4° | 118.6° |
| CAQ | CAP | CAN | H7 | 118.8° | 118.7° |
| CAP | CAQ | CAR | N1 | 128.4° | 142.8° |
| CAP | CAQ | CAR | OAO | 7.5° | 23.9° |
| CAQ | CAP | CAN | OAO | 15.8° | 24.0° |
| CAQ | CAP | CAN | CAM | 139.8° | 142.8° |
| CAQ | CAP | CAN | H6 | 100.8° | 94.9° |
| CAQ | CAP | O12 | H8 | 180.0° | 65.2° |
| CAP | CAQ | H9 | H10 | 121.7° | 122.7° |
| CAP | CAQ | CAR | H11 | 112.7° | 95.0° |
| CAR | CAQ | CAP | CAN | 5.0° | 0.0° |
| CAQ | CAR | N1 | C2 | 79.5° | 59.7° |
| CAQ | CAR | N1 | OAO | 117.5° | 115.4° |
| CAQ | CAR | N1 | H11 | 118.3° | 122.2° |
| CAQ | CAR | OAO | H11 | 119.3° | 118.8° |
| CAQ | CAR | N1 | C6 | 99.6° | 120.1° |
| CAQ | CAR | OAO | CAN | 18.2° | 40.5° |
| CAR | CAQ | CAP | H7 | 113.6° | 118.6° |
| CAR | CAQ | H9 | H10 | 121.7° | 122.6° |
| O2 | C2 | N3 | N1 | 179.8° | 180.0° |
| O2 | C2 | N3 | C4 | 179.4° | 180.0° |
| O2 | C2 | N1 | CAR | 1.9° | 0.0° |
| O2 | C2 | N1 | C6 | 179.1° | 179.7° |
| CAP | CAN | OAO | CAR | 21.4° | 40.5° |
| CAP | CAN | OAO | CAM | 125.8° | 118.9° |
| CAP | CAN | OAO | H6 | 115.8° | 118.9° |
| CAP | CAN | CAM | H6 | 119.4° | 122.4° |
| CAP | CAN | CAM | OAL | 134.9° | 178.2° |
| CAP | CAN | CAM | H4 | 14.3° | 58.1° |
| CAP | CAN | CAM | H5 | 104.6° | 61.8° |
| CAN | CAP | O12 | H8 | 64.1° | 180.0° |
| CAN | CAP | CAQ | H9 | 114.4° | 118.6° |
| CAN | CAP | CAQ | H10 | 124.4° | 118.6° |
| N3 | C2 | N1 | CAR | 178.3° | 180.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.3° |
| C2 | N3 | C4 | NAX | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.3° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | CAR | C6 | 179.0° | 179.8° |
| C2 | N1 | CAR | OAO | 163.1° | 175.1° |
| C2 | N1 | C6 | C5 | 1.2° | 0.2° |
| C2 | N1 | CAR | H11 | 38.8° | 62.5° |
| C2 | N1 | C6 | H12 | 178.8° | 179.7° |
| N3 | C4 | NAX | C5 | 179.7° | 179.8° |
| N3 | C4 | C5 | C6 | 1.2° | 0.3° |
| N3 | C4 | C5 | H13 | 178.8° | 179.7° |
| N3 | C4 | NAX | H14 | 0.0° | 179.7° |
| N3 | C4 | NAX | H15 | 180.0° | 0.2° |
| N1 | CAR | OAO | H11 | 124.0° | 122.3° |
| N1 | CAR | OAO | CAN | 134.9° | 159.3° |
| CAR | N1 | C6 | C5 | 177.8° | 180.0° |
| N1 | CAR | CAQ | H9 | 112.2° | 98.5° |
| N1 | CAR | CAQ | H10 | 9.0° | 24.2° |
| CAR | N1 | C6 | H12 | 2.2° | 0.1° |
| OAO | CAR | N1 | C6 | 17.9° | 4.6° |
| CAR | OAO | CAN | CAM | 147.2° | 159.3° |
| CAR | OAO | CAN | H6 | 94.4° | 78.4° |
| OAO | CAR | CAQ | H9 | 126.9° | 142.6° |
| OAO | CAR | CAQ | H10 | 112.0° | 94.6° |
| N1 | C6 | C5 | C4 | 1.4° | 0.0° |
| N1 | C6 | C5 | H12 | 180.0° | 180.0° |
| C6 | N1 | CAR | H11 | 142.2° | 117.8° |
| N1 | C6 | C5 | H13 | 178.6° | 180.0° |
| OAO | CAN | CAM | H6 | 119.2° | 122.2° |
| OAO | CAN | CAM | OAL | 13.5° | 66.4° |
| OAO | CAN | CAM | H4 | 107.0° | 173.5° |
| OAO | CAN | CAM | H5 | 134.1° | 53.6° |
| OAO | CAN | CAP | H7 | 103.0° | 94.7° |
| CAN | OAO | CAR | H11 | 101.1° | 78.3° |
| CAN | CAM | OAL | H4 | 120.5° | 120.0° |
| CAN | CAM | OAL | H5 | 120.5° | 120.0° |
| CAN | CAM | OAL | PAI | 104.9° | 180.0° |
| CAN | CAM | H4 | H5 | 118.3° | 120.0° |
| CAM | CAN | CAP | H7 | 21.0° | 24.1° |
| NAX | C4 | C5 | C6 | 179.1° | 180.0° |
| NAX | C4 | C5 | H13 | 0.9° | 0.0° |
| C4 | NAX | H14 | H15 | 180.0° | 180.0° |
| C4 | C5 | C6 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | H12 | 178.6° | 180.0° |
| C5 | C4 | NAX | H14 | 179.7° | 0.0° |
| C5 | C4 | NAX | H15 | 0.3° | 180.0° |
| CAM | OAL | PAI | OAJ | 26.7° | 55.1° |
| CAM | OAL | PAI | OAK | 104.5° | 65.0° |
| CAM | OAL | PAI | OAH | 143.4° | 175.0° |
| OAL | CAM | H4 | H5 | 118.4° | 120.0° |
| OAL | CAM | CAN | H6 | 105.7° | 55.8° |
| OAL | PAI | OAJ | OAK | 126.1° | 120.0° |
| OAL | PAI | OAJ | OAH | 114.3° | 120.0° |
| OAL | PAI | OAK | OAH | 111.8° | 120.0° |
| OAL | PAI | OAH | PAF | 39.2° | 165.0° |
| OAL | PAI | OAK | H3 | 126.9° | 60.0° |
| PAI | OAL | CAM | H4 | 134.5° | 59.9° |
| PAI | OAL | CAM | H5 | 15.6° | 60.0° |
| OBB | PAF | OAH | PAI | 58.2° | 45.0° |
| OBB | PAF | OAE | OAH | 113.1° | 120.0° |
| OBB | PAF | OAE | OAG | 135.4° | 120.0° |
| OBB | PAF | OAH | OAG | 119.8° | 120.0° |
| OBB | PAF | OAE | H1 | 0.0° | 180.0° |
| OBB | PAF | OAG | H2 | 0.0° | 60.0° |
| OAJ | PAI | OAK | OAH | 121.2° | 120.0° |
| OAJ | PAI | OAH | PAF | 78.9° | 45.0° |
| OAJ | PAI | OAK | H3 | 0.0° | 180.0° |
| OAK | PAI | OAH | PAF | 153.8° | 75.0° |
| PAI | OAH | PAF | OAE | 61.5° | 75.0° |
| PAI | OAH | PAF | OAG | 178.0° | 165.0° |
| OAH | PAI | OAK | H3 | 121.2° | 60.0° |
| OAE | PAF | OAH | OAG | 120.4° | 120.0° |
| OAE | PAF | OAG | H2 | 135.1° | 60.0° |
| OAH | PAF | OAE | H1 | 113.2° | 60.0° |
| OAH | PAF | OAG | H2 | 112.4° | 180.0° |
| OAG | PAF | OAE | H1 | 135.4° | 60.0° |
| H4 | CAM | CAN | H6 | 133.8° | 64.3° |
| H5 | CAM | CAN | H6 | 14.8° | 175.8° |
| H6 | CAN | CAP | H7 | 140.4° | 146.4° |
| H7 | CAP | O12 | H8 | 58.4° | 57.4° |
| H7 | CAP | CAQ | H9 | 127.0° | 122.7° |
| H7 | CAP | CAQ | H10 | 5.8° | 0.1° |
| H9 | CAQ | CAR | H11 | 6.7° | 23.7° |
| H10 | CAQ | CAR | H11 | 127.9° | 146.4° |
| H12 | C6 | C5 | H13 | 1.4° | 0.0° |
