Insert the new starting material in the data/ directory

MolSSI-Education · Oct 30, 2023 · 3b70a85 · 3b70a85
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commit 3b70a85
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diff --git a/molecool/data/pdb/.DS_Store b/molecool/data/pdb/.DS_Store
diff --git a/molecool/data/pdb/1bna.pdb b/molecool/data/pdb/1bna.pdb
diff --git a/molecool/data/pdb/benzene.pdb b/molecool/data/pdb/benzene.pdb
@@ -0,0 +1,31 @@
+HETATM    1  C01 UNK     0      -0.010   0.000   0.000  1.00  0.00           C
+HETATM    2  C02 UNK     0      -0.707   1.208   0.000  1.00  0.00           C
+HETATM    3  C03 UNK     0      -2.102   1.208   0.000  1.00  0.00           C
+HETATM    4  C04 UNK     0      -2.799   0.000   0.000  1.00  0.00           C
+HETATM    5  C05 UNK     0      -2.102  -1.208   0.000  1.00  0.00           C
+HETATM    6  C06 UNK     0      -0.707  -1.208   0.000  1.00  0.00           C
+HETATM    7  H07 UNK     0       1.093   0.000   0.000  1.00  0.00           H
+HETATM    8  H08 UNK     0      -0.156   2.163   0.000  1.00  0.00           H
+HETATM    9  H09 UNK     0      -2.653   2.163   0.000  1.00  0.00           H
+HETATM   10  H10 UNK     0      -3.902   0.000   0.000  1.00  0.00           H
+HETATM   11  H11 UNK     0      -2.653  -2.163   0.000  1.00  0.00           H
+HETATM   12  H12 UNK     0      -0.156  -2.163   0.000  1.00  0.00           H
+CONECT    1    6    7    2
+CONECT    1    2
+CONECT    2    1    3    8
+CONECT    2    1
+CONECT    3    2    9    4
+CONECT    3    4
+CONECT    4    3    5   10
+CONECT    4    3
+CONECT    5    4   11    6
+CONECT    5    6
+CONECT    6    1    5   12
+CONECT    6    5
+CONECT    7    1
+CONECT    8    2
+CONECT    9    3
+CONECT   10    4
+CONECT   11    5
+CONECT   12    6
+END   
diff --git a/molecool/data/pdb/water.pdb b/molecool/data/pdb/water.pdb
@@ -0,0 +1,5 @@
+CRYST1    0.000    0.000    0.000  90.00  90.00  90.00 P 1           1
+ATOM      1  H   HOH X   1       9.626   6.787  12.673  0.00  0.00           H
+ATOM      2  H   HOH X   1       9.626   8.420  12.673  0.00  0.00           H
+ATOM      3  O   HOH X   1      10.203   7.604  12.673  0.00  0.00           O            
+END