45T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.37Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | sing | 1.41Å | 1.41Å | |
| N2 | C2 | sing | 1.37Å | 1.41Å | |
| C2 | N3 | doub | 1.31Å | 1.37Å | |
| C5 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.38Å | |
| C4 | N9 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.40Å | Aromatic |
| N9 | CAO | sing | 1.47Å | 1.55Å | |
| CAN | OAS | sing | 1.43Å | 1.41Å | |
| CAN | CAY | sing | 1.53Å | 1.59Å | |
| OAS | CAJ | sing | 1.43Å | 1.47Å | |
| OAT | CAY | sing | 1.43Å | 1.40Å | |
| OAT | CAK | sing | 1.43Å | 1.47Å | |
| CAY | CAO | sing | 1.53Å | 1.63Å | |
| CAJ | CAL | sing | 1.53Å | 1.52Å | |
| CAL | PBA | sing | 1.82Å | 1.94Å | |
| CAM | CAK | sing | 1.53Å | 1.51Å | |
| CAM | PBB | sing | 1.82Å | 1.92Å | |
| OAE | PBA | doub | 1.48Å | 1.52Å | |
| OAD | PBB | doub | 1.48Å | 1.52Å | |
| OAC | PBA | sing | 1.61Å | 1.52Å | |
| PBA | OAF | sing | 1.61Å | 1.52Å | |
| OAG | PBB | sing | 1.61Å | 1.51Å | |
| PBB | OAH | sing | 1.61Å | 1.53Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAY | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| OAG | H14 | sing | 0.97Å | 0.95Å | |
| OAH | H15 | sing | 0.97Å | 0.95Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | N1 | 118.0° | 120.8° |
| O6 | C6 | C5 | 119.0° | 120.8° |
| C6 | N1 | C2 | 115.0° | 120.3° |
| N1 | C6 | C5 | 123.0° | 118.3° |
| C6 | N1 | H20 | 122.5° | 119.9° |
| N1 | C2 | N2 | 115.4° | 119.0° |
| N1 | C2 | N3 | 129.5° | 122.0° |
| C2 | N1 | H20 | 122.5° | 119.8° |
| C6 | C5 | N7 | 133.2° | 134.1° |
| C6 | C5 | C4 | 116.6° | 118.6° |
| N2 | C2 | N3 | 115.2° | 119.0° |
| C2 | N2 | H18 | 120.0° | 120.0° |
| C2 | N2 | H19 | 120.0° | 120.1° |
| C2 | N3 | C4 | 113.4° | 121.1° |
| N7 | C5 | C4 | 110.2° | 107.2° |
| C5 | N7 | C8 | 105.2° | 109.4° |
| C5 | C4 | N3 | 122.6° | 119.7° |
| C5 | C4 | N9 | 104.9° | 106.1° |
| N7 | C8 | N9 | 111.5° | 109.8° |
| N7 | C8 | H21 | 124.3° | 125.1° |
| N3 | C4 | N9 | 132.5° | 134.2° |
| C4 | N9 | C8 | 108.2° | 107.5° |
| C4 | N9 | CAO | 130.9° | 126.2° |
| C8 | N9 | CAO | 121.0° | 126.3° |
| N9 | C8 | H21 | 124.3° | 125.1° |
| N9 | CAO | CAY | 115.8° | 109.5° |
| N9 | CAO | H16 | 107.8° | 109.5° |
| N9 | CAO | H17 | 107.8° | 109.5° |
| OAS | CAN | CAY | 108.5° | 109.4° |
| CAN | OAS | CAJ | 112.8° | 114.0° |
| OAS | CAN | H7 | 109.7° | 109.4° |
| OAS | CAN | H8 | 109.7° | 109.5° |
| CAN | CAY | OAT | 105.7° | 109.5° |
| CAN | CAY | CAO | 107.6° | 109.5° |
| CAY | CAN | H7 | 109.7° | 109.5° |
| CAY | CAN | H8 | 109.7° | 109.5° |
| CAN | CAY | H9 | 111.3° | 109.5° |
| OAS | CAJ | CAL | 107.4° | 109.4° |
| OAS | CAJ | H5 | 110.0° | 109.5° |
| OAS | CAJ | H6 | 110.0° | 109.5° |
| CAY | OAT | CAK | 112.9° | 114.0° |
| OAT | CAY | CAO | 106.6° | 109.4° |
| OAT | CAY | H9 | 114.5° | 109.5° |
| OAT | CAK | CAM | 107.0° | 109.5° |
| OAT | CAK | H10 | 110.1° | 109.4° |
| OAT | CAK | H11 | 110.1° | 109.4° |
| CAO | CAY | H9 | 110.8° | 109.4° |
| CAY | CAO | H16 | 107.9° | 109.4° |
| CAY | CAO | H17 | 107.9° | 109.4° |
| CAJ | CAL | PBA | 112.5° | 109.4° |
| CAJ | CAL | H3 | 108.7° | 109.5° |
| CAJ | CAL | H4 | 108.7° | 109.5° |
| CAL | CAJ | H5 | 110.0° | 109.4° |
| CAL | CAJ | H6 | 110.0° | 109.5° |
| CAL | PBA | OAE | 105.5° | 109.5° |
| CAL | PBA | OAC | 105.4° | 109.5° |
| CAL | PBA | OAF | 105.1° | 109.5° |
| PBA | CAL | H3 | 108.7° | 109.4° |
| PBA | CAL | H4 | 108.7° | 109.5° |
| CAK | CAM | PBB | 112.2° | 109.5° |
| CAM | CAK | H10 | 110.1° | 109.5° |
| CAM | CAK | H11 | 110.1° | 109.5° |
| CAK | CAM | H12 | 108.8° | 109.5° |
| CAK | CAM | H13 | 108.8° | 109.5° |
| CAM | PBB | OAD | 105.0° | 109.4° |
| CAM | PBB | OAG | 105.6° | 109.5° |
| CAM | PBB | OAH | 105.1° | 109.5° |
| PBB | CAM | H12 | 108.8° | 109.5° |
| PBB | CAM | H13 | 108.8° | 109.5° |
| OAE | PBA | OAC | 113.8° | 109.4° |
| OAE | PBA | OAF | 112.0° | 109.5° |
| OAD | PBB | OAG | 114.1° | 109.5° |
| OAD | PBB | OAH | 112.2° | 109.5° |
| OAC | PBA | OAF | 114.0° | 109.4° |
| PBA | OAC | H2 | 109.5° | 114.0° |
| PBA | OAF | H1 | 109.5° | 114.0° |
| OAG | PBB | OAH | 113.9° | 109.5° |
| PBB | OAG | H14 | 109.5° | 114.0° |
| PBB | OAH | H15 | 109.5° | 114.0° |
| H3 | CAL | H4 | 109.5° | 109.6° |
| H5 | CAJ | H6 | 109.5° | 109.5° |
| H7 | CAN | H8 | 109.5° | 109.5° |
| H10 | CAK | H11 | 109.5° | 109.6° |
| H12 | CAM | H13 | 109.4° | 109.4° |
| H16 | CAO | H17 | 109.5° | 109.5° |
| H18 | N2 | H19 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 179.9° | 180.0° |
| O6 | C6 | N1 | C2 | 179.9° | 179.9° |
| O6 | C6 | C5 | N7 | 0.1° | 0.0° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| O6 | C6 | N1 | H20 | 0.1° | 0.0° |
| C6 | N1 | C2 | H20 | 180.0° | 179.9° |
| C6 | N1 | C2 | N2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C6 | C5 | N7 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| N1 | C2 | N2 | N3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.1° |
| N1 | C2 | N2 | H18 | 179.9° | 180.0° |
| N1 | C2 | N2 | H19 | 0.2° | 0.0° |
| C6 | C5 | N7 | C4 | 180.0° | 180.0° |
| C6 | C5 | N7 | C8 | 180.0° | 179.7° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C6 | C5 | C4 | N9 | 180.0° | 179.9° |
| C5 | C6 | N1 | H20 | 180.0° | 180.0° |
| N2 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N2 | H18 | H19 | 180.0° | 180.0° |
| N2 | C2 | N1 | H20 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| C2 | N3 | C4 | N9 | 179.9° | 179.9° |
| N3 | C2 | N2 | H18 | 0.0° | 0.0° |
| N3 | C2 | N2 | H19 | 180.0° | 180.0° |
| N3 | C2 | N1 | H20 | 179.9° | 179.9° |
| N7 | C5 | C4 | N3 | 179.9° | 179.9° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.4° |
| C5 | N7 | C8 | H21 | 180.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.3° |
| C5 | C4 | N3 | N9 | 179.9° | 179.8° |
| C5 | C4 | N9 | C8 | 0.0° | 0.2° |
| C5 | C4 | N9 | CAO | 179.7° | 180.0° |
| N7 | C8 | N9 | C4 | 0.0° | 0.4° |
| N7 | C8 | N9 | H21 | 180.0° | 179.6° |
| N7 | C8 | N9 | CAO | 179.7° | 179.8° |
| N3 | C4 | N9 | C8 | 179.9° | 179.6° |
| N3 | C4 | N9 | CAO | 0.3° | 0.1° |
| C4 | N9 | C8 | CAO | 179.7° | 179.8° |
| C4 | N9 | CAO | CAY | 89.2° | 85.0° |
| C4 | N9 | CAO | H16 | 149.8° | 35.0° |
| C4 | N9 | CAO | H17 | 31.7° | 155.1° |
| C4 | N9 | C8 | H21 | 180.0° | 180.0° |
| C8 | N9 | CAO | CAY | 91.1° | 95.3° |
| C8 | N9 | CAO | H16 | 29.8° | 144.7° |
| C8 | N9 | CAO | H17 | 148.0° | 24.7° |
| N9 | CAO | CAY | CAN | 56.6° | 175.0° |
| N9 | CAO | CAY | OAT | 56.4° | 65.0° |
| N9 | CAO | CAY | H16 | 120.9° | 120.0° |
| N9 | CAO | CAY | H17 | 120.9° | 120.0° |
| N9 | CAO | CAY | H9 | 178.5° | 55.0° |
| N9 | CAO | H16 | H17 | 117.1° | 120.0° |
| CAO | N9 | C8 | H21 | 0.3° | 0.2° |
| OAS | CAN | CAY | H7 | 119.9° | 119.9° |
| OAS | CAN | CAY | H8 | 119.9° | 120.0° |
| OAS | CAN | CAY | OAT | 170.2° | 65.0° |
| OAS | CAN | CAY | CAO | 56.6° | 175.0° |
| CAN | OAS | CAJ | CAL | 173.7° | 180.0° |
| CAN | OAS | CAJ | H5 | 66.6° | 60.1° |
| CAN | OAS | CAJ | H6 | 54.1° | 60.0° |
| OAS | CAN | H7 | H8 | 120.5° | 120.0° |
| OAS | CAN | CAY | H9 | 65.0° | 55.1° |
| CAY | CAN | OAS | CAJ | 75.8° | 180.0° |
| CAN | CAY | OAT | CAO | 114.3° | 120.0° |
| CAN | CAY | OAT | H9 | 122.8° | 120.0° |
| CAN | CAY | OAT | CAK | 179.5° | 90.0° |
| CAN | CAY | CAO | H9 | 121.9° | 120.0° |
| CAY | CAN | H7 | H8 | 120.4° | 120.0° |
| CAN | CAY | CAO | H16 | 177.5° | 65.0° |
| CAN | CAY | CAO | H17 | 64.3° | 55.0° |
| OAS | CAJ | CAL | H5 | 119.7° | 120.0° |
| OAS | CAJ | CAL | H6 | 119.6° | 120.0° |
| OAS | CAJ | CAL | PBA | 170.7° | 180.0° |
| OAS | CAJ | CAL | H3 | 68.9° | 60.1° |
| OAS | CAJ | CAL | H4 | 50.2° | 60.0° |
| OAS | CAJ | H5 | H6 | 121.0° | 120.1° |
| CAJ | OAS | CAN | H7 | 44.0° | 60.0° |
| CAJ | OAS | CAN | H8 | 164.3° | 60.0° |
| OAT | CAY | CAO | H9 | 125.2° | 120.0° |
| CAY | OAT | CAK | CAM | 167.6° | 180.0° |
| OAT | CAY | CAN | H7 | 70.0° | 54.9° |
| OAT | CAY | CAN | H8 | 50.3° | 175.0° |
| CAY | OAT | CAK | H10 | 72.8° | 60.1° |
| CAY | OAT | CAK | H11 | 48.0° | 60.0° |
| OAT | CAY | CAO | H16 | 64.6° | 55.0° |
| OAT | CAY | CAO | H17 | 177.3° | 175.0° |
| CAK | OAT | CAY | CAO | 65.2° | 150.0° |
| OAT | CAK | CAM | H10 | 119.6° | 119.9° |
| OAT | CAK | CAM | H11 | 119.6° | 120.0° |
| OAT | CAK | CAM | PBB | 177.9° | 180.0° |
| CAK | OAT | CAY | H9 | 57.7° | 30.1° |
| OAT | CAK | H10 | H11 | 121.1° | 120.0° |
| OAT | CAK | CAM | H12 | 61.7° | 60.0° |
| OAT | CAK | CAM | H13 | 57.5° | 60.0° |
| CAO | CAY | CAN | H7 | 176.4° | 65.1° |
| CAO | CAY | CAN | H8 | 63.3° | 55.0° |
| CAY | CAO | H16 | H17 | 117.1° | 119.9° |
| CAJ | CAL | PBA | H3 | 120.5° | 120.0° |
| CAJ | CAL | PBA | H4 | 120.5° | 120.0° |
| CAJ | CAL | PBA | OAE | 49.8° | 55.0° |
| CAJ | CAL | PBA | OAC | 170.5° | 65.0° |
| CAJ | CAL | PBA | OAF | 68.7° | 175.0° |
| CAJ | CAL | H3 | H4 | 118.6° | 120.0° |
| CAL | CAJ | H5 | H6 | 121.0° | 120.0° |
| CAL | PBA | OAE | OAC | 115.1° | 120.0° |
| CAL | PBA | OAE | OAF | 113.8° | 120.0° |
| CAL | PBA | OAC | OAF | 114.8° | 120.0° |
| CAL | PBA | OAF | H1 | 114.0° | 180.0° |
| CAL | PBA | OAC | H2 | 115.1° | 60.0° |
| PBA | CAL | H3 | H4 | 118.6° | 120.0° |
| PBA | CAL | CAJ | H5 | 51.0° | 60.0° |
| PBA | CAL | CAJ | H6 | 69.7° | 60.0° |
| CAK | CAM | PBB | H12 | 120.4° | 120.0° |
| CAK | CAM | PBB | H13 | 120.4° | 120.0° |
| CAK | CAM | PBB | OAD | 176.3° | 55.0° |
| CAK | CAM | PBB | OAG | 55.4° | 175.0° |
| CAK | CAM | PBB | OAH | 65.2° | 65.0° |
| CAM | CAK | H10 | H11 | 121.1° | 120.1° |
| CAK | CAM | H12 | H13 | 118.8° | 120.0° |
| CAM | PBB | OAD | OAG | 115.1° | 120.0° |
| CAM | PBB | OAD | OAH | 113.6° | 120.0° |
| CAM | PBB | OAG | OAH | 114.8° | 120.0° |
| PBB | CAM | CAK | H10 | 58.3° | 60.1° |
| PBB | CAM | CAK | H11 | 62.5° | 60.1° |
| PBB | CAM | H12 | H13 | 118.8° | 120.0° |
| CAM | PBB | OAG | H14 | 114.7° | 180.0° |
| CAM | PBB | OAH | H15 | 113.5° | 60.0° |
| OAE | PBA | OAC | OAF | 130.1° | 120.0° |
| OAE | PBA | OAF | H1 | 0.0° | 60.0° |
| OAE | PBA | OAC | H2 | 0.0° | 180.0° |
| OAE | PBA | CAL | H3 | 170.2° | 65.0° |
| OAE | PBA | CAL | H4 | 70.7° | 174.9° |
| OAD | PBB | OAG | OAH | 130.5° | 120.0° |
| OAD | PBB | CAM | H12 | 63.3° | 65.0° |
| OAD | PBB | CAM | H13 | 55.8° | 175.0° |
| OAD | PBB | OAG | H14 | 0.0° | 60.0° |
| OAD | PBB | OAH | H15 | 0.0° | 180.0° |
| OAC | PBA | OAF | H1 | 131.0° | 60.0° |
| OAC | PBA | CAL | H3 | 69.0° | 175.0° |
| OAC | PBA | CAL | H4 | 50.1° | 55.0° |
| OAF | PBA | OAC | H2 | 130.1° | 60.0° |
| OAF | PBA | CAL | H3 | 51.8° | 55.1° |
| OAF | PBA | CAL | H4 | 170.8° | 65.0° |
| OAG | PBB | CAM | H12 | 175.9° | 55.0° |
| OAG | PBB | CAM | H13 | 65.0° | 65.0° |
| OAG | PBB | OAH | H15 | 131.4° | 60.0° |
| OAH | PBB | CAM | H12 | 55.2° | 175.0° |
| OAH | PBB | CAM | H13 | 174.3° | 55.0° |
| OAH | PBB | OAG | H14 | 130.5° | 60.0° |
| H3 | CAL | CAJ | H5 | 171.5° | 180.0° |
| H3 | CAL | CAJ | H6 | 50.8° | 59.9° |
| H4 | CAL | CAJ | H5 | 69.4° | 59.9° |
| H4 | CAL | CAJ | H6 | 169.9° | 180.0° |
| H7 | CAN | CAY | H9 | 54.9° | 175.0° |
| H8 | CAN | CAY | H9 | 175.1° | 65.0° |
| H9 | CAY | CAO | H16 | 60.6° | 175.0° |
| H9 | CAY | CAO | H17 | 57.6° | 65.0° |
| H10 | CAK | CAM | H12 | 178.7° | 179.9° |
| H10 | CAK | CAM | H13 | 62.1° | 59.9° |
| H11 | CAK | CAM | H12 | 57.9° | 60.0° |
| H11 | CAK | CAM | H13 | 177.1° | 179.9° |
