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fix broken symlinks and add missing oplsaa folders
- replaced broken .mol2 and .pdb symlinks with the actual files (#3) - added missing oplsaa folders
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| Original file line number | Diff line number | Diff line change |
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| # Name: SM25 | ||
| # Creating user name: iorga | ||
| # Creation time: 09. 07. 2020 11:40 | ||
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| # Modifying user name: iorga | ||
| # Modification time: 09. 07. 2020 11:40 | ||
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| # Program: corina 4.2.0 0026 27.09.2018 | ||
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| @<TRIPOS>MOLECULE | ||
| UNK | ||
| 35 36 0 0 0 | ||
| UNK L | ||
| NO_CHARGES | ||
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| @<TRIPOS>ATOM | ||
| 1 O1 -2.0952 5.2001 -1.8761 O.2 | ||
| 2 C2 -1.1555 5.8189 -2.3288 C.2 | ||
| 3 N3 -0.0945 6.1007 -1.5469 N.am | ||
| 4 S4 -0.0740 5.6020 0.0321 S.o2 | ||
| 5 C5 -0.0501 3.8402 0.0223 C.ar | ||
| 6 C6 1.1563 3.1654 0.0081 C.ar | ||
| 7 C7 1.1750 1.7832 0.0004 C.ar | ||
| 8 C8 -0.0126 1.0758 0.0080 C.ar | ||
| 9 C9 -1.2190 1.7506 0.0173 C.ar | ||
| 10 C10 -1.2377 3.1328 0.0294 C.ar | ||
| 11 O11 -1.3242 5.9833 0.5896 O.2 | ||
| 12 O12 1.1750 6.0173 0.5678 O.2 | ||
| 13 C13 -1.1742 6.2728 -3.7657 C.3 | ||
| 14 C14 -2.4814 5.8273 -4.4243 C.3 | ||
| 15 C15 -2.5001 6.2811 -5.8612 C.ar | ||
| 16 C16 -3.0310 7.5145 -6.1896 C.ar | ||
| 17 C17 -3.0437 7.9329 -7.5071 C.ar | ||
| 18 C18 -2.5352 7.1134 -8.4974 C.ar | ||
| 19 C19 -2.0092 5.8778 -8.1696 C.ar | ||
| 20 C20 -1.9916 5.4617 -6.8515 C.ar | ||
| 21 H21 0.6570 6.5957 -1.9090 H | ||
| 22 H22 2.0842 3.7181 0.0025 H | ||
| 23 H23 2.1175 1.2560 -0.0111 H | ||
| 24 H24 0.0021 -0.0041 0.0020 H | ||
| 25 H25 -2.1469 1.1980 0.0187 H | ||
| 26 H26 -2.1802 3.6600 0.0409 H | ||
| 27 H27 -1.0998 7.3595 -3.8045 H | ||
| 28 H28 -0.3309 5.8316 -4.2971 H | ||
| 29 H29 -2.5559 4.7405 -4.3855 H | ||
| 30 H30 -3.3247 6.2685 -3.8929 H | ||
| 31 H31 -3.4323 8.1529 -5.4164 H | ||
| 32 H32 -3.4551 8.8981 -7.7632 H | ||
| 33 H33 -2.5493 7.4383 -9.5273 H | ||
| 34 H34 -1.6122 5.2374 -8.9434 H | ||
| 35 H35 -1.5810 4.4962 -6.5955 H | ||
| @<TRIPOS>BOND | ||
| 1 1 2 2 | ||
| 2 2 3 am | ||
| 3 2 13 1 | ||
| 4 3 4 am | ||
| 5 3 21 1 | ||
| 6 4 5 1 | ||
| 7 4 11 2 | ||
| 8 4 12 2 | ||
| 9 5 10 ar | ||
| 10 5 6 ar | ||
| 11 6 7 ar | ||
| 12 6 22 1 | ||
| 13 7 8 ar | ||
| 14 7 23 1 | ||
| 15 8 9 ar | ||
| 16 8 24 1 | ||
| 17 9 10 ar | ||
| 18 9 25 1 | ||
| 19 10 26 1 | ||
| 20 13 14 1 | ||
| 21 13 27 1 | ||
| 22 13 28 1 | ||
| 23 14 15 1 | ||
| 24 14 29 1 | ||
| 25 14 30 1 | ||
| 26 15 20 ar | ||
| 27 15 16 ar | ||
| 28 16 17 ar | ||
| 29 16 31 1 | ||
| 30 17 18 ar | ||
| 31 17 32 1 | ||
| 32 18 19 ar | ||
| 33 18 33 1 | ||
| 34 19 20 ar | ||
| 35 19 34 1 | ||
| 36 20 35 1 | ||
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| # End of record | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,74 @@ | ||
| HEADER UNK 20-07-09 1UNK | ||
| COMPND SM25 | ||
| REMARK 1 corina 4.2.0 0026 27.09.2018 | ||
| HETATM 1 O1 UNK 1 -2.095 5.200 -1.876 1.00 20.00 | ||
| HETATM 2 C2 UNK 1 -1.156 5.819 -2.329 1.00 20.00 | ||
| HETATM 3 N3 UNK 1 -0.095 6.101 -1.547 1.00 20.00 | ||
| HETATM 4 S4 UNK 1 -0.074 5.602 0.032 1.00 20.00 | ||
| HETATM 5 C5 UNK 1 -0.050 3.840 0.022 1.00 20.00 | ||
| HETATM 6 C6 UNK 1 1.156 3.165 0.008 1.00 20.00 | ||
| HETATM 7 C7 UNK 1 1.175 1.783 0.000 1.00 20.00 | ||
| HETATM 8 C8 UNK 1 -0.013 1.076 0.008 1.00 20.00 | ||
| HETATM 9 C9 UNK 1 -1.219 1.751 0.017 1.00 20.00 | ||
| HETATM 10 C10 UNK 1 -1.238 3.133 0.029 1.00 20.00 | ||
| HETATM 11 O11 UNK 1 -1.324 5.983 0.590 1.00 20.00 | ||
| HETATM 12 O12 UNK 1 1.175 6.017 0.568 1.00 20.00 | ||
| HETATM 13 C13 UNK 1 -1.174 6.273 -3.766 1.00 20.00 | ||
| HETATM 14 C14 UNK 1 -2.481 5.827 -4.424 1.00 20.00 | ||
| HETATM 15 C15 UNK 1 -2.500 6.281 -5.861 1.00 20.00 | ||
| HETATM 16 C16 UNK 1 -3.031 7.515 -6.190 1.00 20.00 | ||
| HETATM 17 C17 UNK 1 -3.044 7.933 -7.507 1.00 20.00 | ||
| HETATM 18 C18 UNK 1 -2.535 7.113 -8.497 1.00 20.00 | ||
| HETATM 19 C19 UNK 1 -2.009 5.878 -8.170 1.00 20.00 | ||
| HETATM 20 C20 UNK 1 -1.992 5.462 -6.852 1.00 20.00 | ||
| HETATM 21 H21 UNK 1 0.657 6.596 -1.909 1.00 20.00 | ||
| HETATM 22 H22 UNK 1 2.084 3.718 0.003 1.00 20.00 | ||
| HETATM 23 H23 UNK 1 2.118 1.256 -0.011 1.00 20.00 | ||
| HETATM 24 H24 UNK 1 0.002 -0.004 0.002 1.00 20.00 | ||
| HETATM 25 H25 UNK 1 -2.147 1.198 0.019 1.00 20.00 | ||
| HETATM 26 H26 UNK 1 -2.180 3.660 0.041 1.00 20.00 | ||
| HETATM 27 H27 UNK 1 -1.100 7.360 -3.805 1.00 20.00 | ||
| HETATM 28 H28 UNK 1 -0.331 5.832 -4.297 1.00 20.00 | ||
| HETATM 29 H29 UNK 1 -2.556 4.741 -4.386 1.00 20.00 | ||
| HETATM 30 H30 UNK 1 -3.325 6.268 -3.893 1.00 20.00 | ||
| HETATM 31 H31 UNK 1 -3.432 8.153 -5.416 1.00 20.00 | ||
| HETATM 32 H32 UNK 1 -3.455 8.898 -7.763 1.00 20.00 | ||
| HETATM 33 H33 UNK 1 -2.549 7.438 -9.527 1.00 20.00 | ||
| HETATM 34 H34 UNK 1 -1.612 5.237 -8.943 1.00 20.00 | ||
| HETATM 35 H35 UNK 1 -1.581 4.496 -6.595 1.00 20.00 | ||
| CONECT 1 2 | ||
| CONECT 2 1 3 13 | ||
| CONECT 3 2 4 21 | ||
| CONECT 4 3 5 11 12 | ||
| CONECT 5 4 10 6 | ||
| CONECT 6 5 7 22 | ||
| CONECT 7 6 8 23 | ||
| CONECT 8 7 9 24 | ||
| CONECT 9 8 10 25 | ||
| CONECT 10 9 5 26 | ||
| CONECT 11 4 | ||
| CONECT 12 4 | ||
| CONECT 13 2 14 27 28 | ||
| CONECT 14 13 15 29 30 | ||
| CONECT 15 14 20 16 | ||
| CONECT 16 15 17 31 | ||
| CONECT 17 16 18 32 | ||
| CONECT 18 17 19 33 | ||
| CONECT 19 18 20 34 | ||
| CONECT 20 19 15 35 | ||
| CONECT 21 3 | ||
| CONECT 22 6 | ||
| CONECT 23 7 | ||
| CONECT 24 8 | ||
| CONECT 25 9 | ||
| CONECT 26 10 | ||
| CONECT 27 13 | ||
| CONECT 28 13 | ||
| CONECT 29 14 | ||
| CONECT 30 14 | ||
| CONECT 31 16 | ||
| CONECT 32 17 | ||
| CONECT 33 18 | ||
| CONECT 34 19 | ||
| CONECT 35 20 | ||
| END |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,77 @@ | ||
| # Name: SM26 | ||
| # Creating user name: iorga | ||
| # Creation time: 09. 07. 2020 11:40 | ||
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| # Modifying user name: iorga | ||
| # Modification time: 09. 07. 2020 11:40 | ||
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| # Program: corina 4.2.0 0026 27.09.2018 | ||
|
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| @<TRIPOS>MOLECULE | ||
| UNK | ||
| 28 28 0 0 0 | ||
| UNK L | ||
| NO_CHARGES | ||
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| @<TRIPOS>ATOM | ||
| 1 O1 -1.3540 8.1583 -0.8917 O.2 | ||
| 2 S2 -0.1147 7.6796 -1.3959 S.o2 | ||
| 3 C3 -0.0901 5.8658 -1.4071 C.3 | ||
| 4 C4 -0.0705 5.3471 0.0321 C.3 | ||
| 5 C5 -0.0501 3.8402 0.0228 C.ar | ||
| 6 C6 1.1563 3.1654 0.0081 C.ar | ||
| 7 C7 1.1750 1.7832 0.0004 C.ar | ||
| 8 C8 -0.0126 1.0758 0.0080 C.ar | ||
| 9 C9 -1.2190 1.7506 0.0173 C.ar | ||
| 10 C10 -1.2377 3.1328 0.0294 C.ar | ||
| 11 N11 -0.1344 8.1025 -2.9968 N.am | ||
| 12 C12 -1.1948 7.7833 -3.7651 C.2 | ||
| 13 C13 -1.2127 8.1682 -5.2221 C.3 | ||
| 14 O14 -2.1345 7.1864 -3.2840 O.2 | ||
| 15 O15 1.1197 8.1920 -0.9132 O.2 | ||
| 16 H16 0.8001 5.5177 -1.9309 H | ||
| 17 H17 -0.9796 5.4935 -1.9154 H | ||
| 18 H18 -0.9608 5.6951 0.5560 H | ||
| 19 H19 0.8190 5.7193 0.5404 H | ||
| 20 H20 2.0842 3.7181 0.0029 H | ||
| 21 H21 2.1175 1.2560 -0.0111 H | ||
| 22 H22 0.0021 -0.0041 0.0020 H | ||
| 23 H23 -2.1469 1.1980 0.0187 H | ||
| 24 H24 -2.1802 3.6600 0.0413 H | ||
| 25 H25 0.6172 8.5799 -3.3817 H | ||
| 26 H26 -0.3689 7.7026 -5.7313 H | ||
| 27 H27 -2.1436 7.8284 -5.6762 H | ||
| 28 H28 -1.1387 9.2519 -5.3125 H | ||
| @<TRIPOS>BOND | ||
| 1 1 2 2 | ||
| 2 2 3 1 | ||
| 3 2 11 am | ||
| 4 2 15 2 | ||
| 5 3 4 1 | ||
| 6 3 16 1 | ||
| 7 3 17 1 | ||
| 8 4 5 1 | ||
| 9 4 18 1 | ||
| 10 4 19 1 | ||
| 11 5 10 ar | ||
| 12 5 6 ar | ||
| 13 6 7 ar | ||
| 14 6 20 1 | ||
| 15 7 8 ar | ||
| 16 7 21 1 | ||
| 17 8 9 ar | ||
| 18 8 22 1 | ||
| 19 9 10 ar | ||
| 20 9 23 1 | ||
| 21 10 24 1 | ||
| 22 11 12 am | ||
| 23 11 25 1 | ||
| 24 12 13 1 | ||
| 25 12 14 2 | ||
| 26 13 26 1 | ||
| 27 13 27 1 | ||
| 28 13 28 1 | ||
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| # End of record | ||
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This file was deleted.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,60 @@ | ||
| HEADER UNK 20-07-09 1UNK | ||
| COMPND SM26 | ||
| REMARK 1 corina 4.2.0 0026 27.09.2018 | ||
| HETATM 1 O1 UNK 1 -1.354 8.158 -0.892 1.00 20.00 | ||
| HETATM 2 S2 UNK 1 -0.115 7.680 -1.396 1.00 20.00 | ||
| HETATM 3 C3 UNK 1 -0.090 5.866 -1.407 1.00 20.00 | ||
| HETATM 4 C4 UNK 1 -0.070 5.347 0.032 1.00 20.00 | ||
| HETATM 5 C5 UNK 1 -0.050 3.840 0.023 1.00 20.00 | ||
| HETATM 6 C6 UNK 1 1.156 3.165 0.008 1.00 20.00 | ||
| HETATM 7 C7 UNK 1 1.175 1.783 0.000 1.00 20.00 | ||
| HETATM 8 C8 UNK 1 -0.013 1.076 0.008 1.00 20.00 | ||
| HETATM 9 C9 UNK 1 -1.219 1.751 0.017 1.00 20.00 | ||
| HETATM 10 C10 UNK 1 -1.238 3.133 0.029 1.00 20.00 | ||
| HETATM 11 N11 UNK 1 -0.134 8.102 -2.997 1.00 20.00 | ||
| HETATM 12 C12 UNK 1 -1.195 7.783 -3.765 1.00 20.00 | ||
| HETATM 13 C13 UNK 1 -1.213 8.168 -5.222 1.00 20.00 | ||
| HETATM 14 O14 UNK 1 -2.134 7.186 -3.284 1.00 20.00 | ||
| HETATM 15 O15 UNK 1 1.120 8.192 -0.913 1.00 20.00 | ||
| HETATM 16 H16 UNK 1 0.800 5.518 -1.931 1.00 20.00 | ||
| HETATM 17 H17 UNK 1 -0.980 5.493 -1.915 1.00 20.00 | ||
| HETATM 18 H18 UNK 1 -0.961 5.695 0.556 1.00 20.00 | ||
| HETATM 19 H19 UNK 1 0.819 5.719 0.540 1.00 20.00 | ||
| HETATM 20 H20 UNK 1 2.084 3.718 0.003 1.00 20.00 | ||
| HETATM 21 H21 UNK 1 2.118 1.256 -0.011 1.00 20.00 | ||
| HETATM 22 H22 UNK 1 0.002 -0.004 0.002 1.00 20.00 | ||
| HETATM 23 H23 UNK 1 -2.147 1.198 0.019 1.00 20.00 | ||
| HETATM 24 H24 UNK 1 -2.180 3.660 0.041 1.00 20.00 | ||
| HETATM 25 H25 UNK 1 0.617 8.580 -3.382 1.00 20.00 | ||
| HETATM 26 H26 UNK 1 -0.369 7.703 -5.731 1.00 20.00 | ||
| HETATM 27 H27 UNK 1 -2.144 7.828 -5.676 1.00 20.00 | ||
| HETATM 28 H28 UNK 1 -1.139 9.252 -5.313 1.00 20.00 | ||
| CONECT 1 2 | ||
| CONECT 2 1 3 11 15 | ||
| CONECT 3 2 4 16 17 | ||
| CONECT 4 3 5 18 19 | ||
| CONECT 5 4 10 6 | ||
| CONECT 6 5 7 20 | ||
| CONECT 7 6 8 21 | ||
| CONECT 8 7 9 22 | ||
| CONECT 9 8 10 23 | ||
| CONECT 10 9 5 24 | ||
| CONECT 11 2 12 25 | ||
| CONECT 12 11 13 14 | ||
| CONECT 13 12 26 27 28 | ||
| CONECT 14 12 | ||
| CONECT 15 2 | ||
| CONECT 16 3 | ||
| CONECT 17 3 | ||
| CONECT 18 4 | ||
| CONECT 19 4 | ||
| CONECT 20 6 | ||
| CONECT 21 7 | ||
| CONECT 22 8 | ||
| CONECT 23 9 | ||
| CONECT 24 10 | ||
| CONECT 25 11 | ||
| CONECT 26 13 | ||
| CONECT 27 13 | ||
| CONECT 28 13 | ||
| END |
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