2P16_ligand_apixaban.pdbqt 3.37 KB
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REMARK  5 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: O1_2  and  C2_3 
REMARK    2  A    between atoms: C5_6  and  N1_7 
REMARK    3  A    between atoms: C6_9  and  C7_10 
REMARK       I    between atoms: C7_10  and  N3_11 
REMARK    4  A    between atoms: N4_17  and  C11_18 
REMARK    5  A    between atoms: C14_21  and  N5_22 
ROOT
HETATM    1  N1  UNL     1      -3.723  -1.369   0.055  1.00  0.00    -0.227 N 
HETATM    2  N2  UNL     1      -4.446  -2.479   0.130  1.00  0.00    -0.161 NA
HETATM    3  C6  UNL     1      -3.634  -3.528  -0.128  1.00  0.00     0.153 A 
HETATM    4  C8  UNL     1      -2.356  -3.055  -0.388  1.00  0.00     0.014 A 
HETATM    5  C9  UNL     1      -2.446  -1.700  -0.238  1.00  0.00     0.136 A 
HETATM    6  C10 UNL     1      -1.238  -0.867  -0.219  1.00  0.00     0.277 C 
HETATM    7  O3  UNL     1      -1.289   0.353   0.093  1.00  0.00    -0.265 OA
HETATM    8  N4  UNL     1       0.021  -1.505  -0.528  1.00  0.00    -0.312 N 
HETATM    9  C22 UNL     1       0.013  -2.840  -1.164  1.00  0.00     0.137 C 
HETATM   10  C23 UNL     1      -1.050  -3.777  -0.547  1.00  0.00     0.064 C 
ENDROOT
BRANCH   8  11
HETATM   11  C11 UNL     1       1.263  -0.790  -0.375  1.00  0.00     0.037 A 
HETATM   12  C12 UNL     1       2.199  -0.753  -1.422  1.00  0.00     0.032 A 
HETATM   13  C13 UNL     1       3.405  -0.065  -1.268  1.00  0.00     0.032 A 
HETATM   14  C14 UNL     1       3.699   0.596  -0.065  1.00  0.00     0.037 A 
HETATM   15  C20 UNL     1       2.769   0.548   0.986  1.00  0.00     0.032 A 
HETATM   16  C21 UNL     1       1.562  -0.138   0.832  1.00  0.00     0.032 A 
BRANCH  14  17
HETATM   17  N5  UNL     1       4.948   1.297   0.094  1.00  0.00    -0.318 N 
HETATM   18  C15 UNL     1       5.729   1.161   1.331  1.00  0.00     0.132 C 
HETATM   19  C16 UNL     1       7.249   1.090   1.053  1.00  0.00     0.021 C 
HETATM   20  C17 UNL     1       7.711   1.805  -0.239  1.00  0.00     0.011 C 
HETATM   21  C18 UNL     1       6.736   2.888  -0.702  1.00  0.00     0.103 C 
HETATM   22  C19 UNL     1       5.387   2.268  -0.872  1.00  0.00     0.224 C 
HETATM   23  O4  UNL     1       4.661   2.587  -1.852  1.00  0.00    -0.273 OA
ENDBRANCH  14  17
ENDBRANCH   8  11
BRANCH   1  24
HETATM   24  C5  UNL     1      -4.276  -0.061   0.266  1.00  0.00     0.059 A 
HETATM   25  C4  UNL     1      -4.033   0.974  -0.650  1.00  0.00     0.034 A 
HETATM   26  C3  UNL     1      -4.601   2.237  -0.456  1.00  0.00     0.039 A 
HETATM   27  C2  UNL     1      -5.436   2.477   0.652  1.00  0.00     0.068 A 
HETATM   28  C25 UNL     1      -5.694   1.434   1.550  1.00  0.00     0.039 A 
HETATM   29  C24 UNL     1      -5.126   0.172   1.355  1.00  0.00     0.034 A 
BRANCH  27  30
HETATM   30  O1  UNL     1      -6.028   3.726   0.892  1.00  0.00    -0.356 OA
HETATM   31  C1  UNL     1      -5.852   4.871   0.064  1.00  0.00     0.210 C 
ENDBRANCH  27  30
ENDBRANCH   1  24
BRANCH   3  32
HETATM   32  C7  UNL     1      -4.076  -4.934  -0.072  1.00  0.00     0.270 C 
HETATM   33  N3  UNL     1      -5.439  -5.253   0.212  1.00  0.00    -0.365 N 
HETATM   34  H6  UNL     1      -6.145  -4.503   0.381  1.00  0.00     0.159 HD
HETATM   35  H7  UNL     1      -5.746  -6.250   0.253  1.00  0.00     0.159 HD
HETATM   36  O2  UNL     1      -3.253  -5.866  -0.271  1.00  0.00    -0.266 OA
ENDBRANCH   3  32
TORSDOF 5