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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
W33 W33 '5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZ' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_W33
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
W33 CL1 CL CL 0.000 0.000 0.000 0.000
W33 C6B C CR6 0.000 -0.889 0.012 1.491
W33 C5B C CR16 0.000 -0.216 0.010 2.694
W33 H5B H H 0.000 0.866 0.001 2.709
W33 C4B C CR6 0.000 -0.932 0.019 3.892
W33 C2A C C 0.000 -0.214 0.012 5.184
W33 O1A O O2 0.000 -0.845 0.027 6.377
W33 C5A C CH2 0.000 0.105 -0.396 7.379
W33 H5A1 H H 0.000 0.084 -1.471 7.569
W33 H5A2 H H 0.000 0.005 0.141 8.325
W33 C4A C CH2 0.000 1.446 -0.015 6.706
W33 H4A2 H H 0.000 2.234 -0.752 6.875
W33 H4A1 H H 0.000 1.806 0.974 6.999
W33 N3A N N 0.000 1.079 -0.003 5.276
W33 C3B C CR16 0.000 -2.328 0.037 3.867
W33 H3B H H 0.000 -2.887 0.046 4.794
W33 C2B C CR16 0.000 -2.994 0.043 2.661
W33 H2B H H 0.000 -4.077 0.056 2.641
W33 C1B C CR6 0.000 -2.279 0.034 1.471
W33 O1B O O2 0.000 -2.939 0.042 0.284
W33 C5C C CH2 0.000 -4.334 0.058 0.588
W33 H5C1 H H 0.000 -4.569 0.953 1.169
W33 H5C2 H H 0.000 -4.590 -0.830 1.170
W33 C4C C CH2 0.000 -5.140 0.068 -0.713
W33 H4C1 H H 0.000 -4.903 -0.827 -1.293
W33 H4C2 H H 0.000 -4.881 0.956 -1.293
W33 C3C C CH2 0.000 -6.634 0.085 -0.388
W33 H3C1 H H 0.000 -6.869 0.980 0.193
W33 H3C2 H H 0.000 -6.890 -0.803 0.193
W33 C2C C CH2 0.000 -7.439 0.095 -1.689
W33 H2C1 H H 0.000 -7.202 -0.799 -2.269
W33 H2C2 H H 0.000 -7.181 0.983 -2.269
W33 C1C C CH2 0.000 -8.934 0.113 -1.364
W33 H1C1 H H 0.000 -9.169 1.007 -0.783
W33 H1C2 H H 0.000 -9.190 -0.775 -0.782
W33 C5 C CR5 0.000 -9.727 0.121 -2.645
W33 O1 O O2 0.000 -10.136 1.200 -3.329
W33 C4 C CR15 0.000 -10.166 -0.959 -3.335
W33 H4 H H 0.000 -10.029 -2.005 -3.093
W33 C3 C CR5 0.000 -10.846 -0.403 -4.443
W33 N2 N NRD5 0.000 -10.749 0.889 -4.324
W33 C31 C CH3 0.000 -11.539 -1.159 -5.547
W33 H313 H H 0.000 -11.498 -0.593 -6.442
W33 H312 H H 0.000 -11.056 -2.090 -5.695
W33 H311 H H 0.000 -12.550 -1.324 -5.281
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
W33 CL1 n/a C6B START
W33 C6B CL1 C1B .
W33 C5B C6B C4B .
W33 H5B C5B . .
W33 C4B C5B C3B .
W33 C2A C4B O1A .
W33 O1A C2A C5A .
W33 C5A O1A C4A .
W33 H5A1 C5A . .
W33 H5A2 C5A . .
W33 C4A C5A N3A .
W33 H4A2 C4A . .
W33 H4A1 C4A . .
W33 N3A C4A . .
W33 C3B C4B C2B .
W33 H3B C3B . .
W33 C2B C3B H2B .
W33 H2B C2B . .
W33 C1B C6B O1B .
W33 O1B C1B C5C .
W33 C5C O1B C4C .
W33 H5C1 C5C . .
W33 H5C2 C5C . .
W33 C4C C5C C3C .
W33 H4C1 C4C . .
W33 H4C2 C4C . .
W33 C3C C4C C2C .
W33 H3C1 C3C . .
W33 H3C2 C3C . .
W33 C2C C3C C1C .
W33 H2C1 C2C . .
W33 H2C2 C2C . .
W33 C1C C2C C5 .
W33 H1C1 C1C . .
W33 H1C2 C1C . .
W33 C5 C1C C4 .
W33 O1 C5 . .
W33 C4 C5 C3 .
W33 H4 C4 . .
W33 C3 C4 C31 .
W33 N2 C3 . .
W33 C31 C3 H311 .
W33 H313 C31 . .
W33 H312 C31 . .
W33 H311 C31 . END
W33 O1 N2 . ADD
W33 C1B C2B . ADD
W33 C2A N3A . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
W33 O1 N2 single 1.337 0.020
W33 O1 C5 single 1.370 0.020
W33 N2 C3 double 1.350 0.020
W33 C31 C3 single 1.506 0.020
W33 C3 C4 single 1.387 0.020
W33 H311 C31 single 1.059 0.020
W33 H312 C31 single 1.059 0.020
W33 H313 C31 single 1.059 0.020
W33 C4 C5 double 1.387 0.020
W33 H4 C4 single 1.083 0.020
W33 C5 C1C single 1.510 0.020
W33 C1C C2C single 1.524 0.020
W33 H1C1 C1C single 1.092 0.020
W33 H1C2 C1C single 1.092 0.020
W33 C2C C3C single 1.524 0.020
W33 H2C1 C2C single 1.092 0.020
W33 H2C2 C2C single 1.092 0.020
W33 C3C C4C single 1.524 0.020
W33 H3C1 C3C single 1.092 0.020
W33 H3C2 C3C single 1.092 0.020
W33 C4C C5C single 1.524 0.020
W33 H4C1 C4C single 1.092 0.020
W33 H4C2 C4C single 1.092 0.020
W33 C5C O1B single 1.426 0.020
W33 H5C1 C5C single 1.092 0.020
W33 H5C2 C5C single 1.092 0.020
W33 O1B C1B single 1.370 0.020
W33 C1B C2B double 1.390 0.020
W33 C1B C6B single 1.487 0.020
W33 C2B C3B single 1.390 0.020
W33 H2B C2B single 1.083 0.020
W33 C3B C4B double 1.390 0.020
W33 H3B C3B single 1.083 0.020
W33 C4B C5B single 1.390 0.020
W33 C2A C4B single 1.500 0.020
W33 C5B C6B double 1.390 0.020
W33 H5B C5B single 1.083 0.020
W33 C6B CL1 single 1.795 0.020
W33 C2A N3A double 1.260 0.020
W33 O1A C2A single 1.454 0.020
W33 N3A C4A single 1.455 0.020
W33 C4A C5A single 1.524 0.020
W33 H4A1 C4A single 1.092 0.020
W33 H4A2 C4A single 1.092 0.020
W33 C5A O1A single 1.426 0.020
W33 H5A1 C5A single 1.092 0.020
W33 H5A2 C5A single 1.092 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
W33 CL1 C6B C5B 120.000 3.000
W33 CL1 C6B C1B 120.000 3.000
W33 C5B C6B C1B 120.000 3.000
W33 C6B C5B H5B 120.000 3.000
W33 C6B C5B C4B 120.000 3.000
W33 H5B C5B C4B 120.000 3.000
W33 C5B C4B C2A 120.000 3.000
W33 C5B C4B C3B 120.000 3.000
W33 C2A C4B C3B 120.000 3.000
W33 C4B C2A O1A 120.000 3.000
W33 C4B C2A N3A 120.000 3.000
W33 O1A C2A N3A 120.000 3.000
W33 C2A O1A C5A 120.000 3.000
W33 O1A C5A H5A1 109.470 3.000
W33 O1A C5A H5A2 109.470 3.000
W33 O1A C5A C4A 109.470 3.000
W33 H5A1 C5A H5A2 107.900 3.000
W33 H5A1 C5A C4A 109.470 3.000
W33 H5A2 C5A C4A 109.470 3.000
W33 C5A C4A H4A2 109.470 3.000
W33 C5A C4A H4A1 109.470 3.000
W33 C5A C4A N3A 105.000 3.000
W33 H4A2 C4A H4A1 107.900 3.000
W33 H4A2 C4A N3A 109.470 3.000
W33 H4A1 C4A N3A 109.470 3.000
W33 C4A N3A C2A 127.000 3.000
W33 C4B C3B H3B 120.000 3.000
W33 C4B C3B C2B 120.000 3.000
W33 H3B C3B C2B 120.000 3.000
W33 C3B C2B H2B 120.000 3.000
W33 C3B C2B C1B 120.000 3.000
W33 H2B C2B C1B 120.000 3.000
W33 C6B C1B O1B 120.000 3.000
W33 C6B C1B C2B 120.000 3.000
W33 O1B C1B C2B 120.000 3.000
W33 C1B O1B C5C 120.000 3.000
W33 O1B C5C H5C1 109.470 3.000
W33 O1B C5C H5C2 109.470 3.000
W33 O1B C5C C4C 109.470 3.000
W33 H5C1 C5C H5C2 107.900 3.000
W33 H5C1 C5C C4C 109.470 3.000
W33 H5C2 C5C C4C 109.470 3.000
W33 C5C C4C H4C1 109.470 3.000
W33 C5C C4C H4C2 109.470 3.000
W33 C5C C4C C3C 111.000 3.000
W33 H4C1 C4C H4C2 107.900 3.000
W33 H4C1 C4C C3C 109.470 3.000
W33 H4C2 C4C C3C 109.470 3.000
W33 C4C C3C H3C1 109.470 3.000
W33 C4C C3C H3C2 109.470 3.000
W33 C4C C3C C2C 111.000 3.000
W33 H3C1 C3C H3C2 107.900 3.000
W33 H3C1 C3C C2C 109.470 3.000
W33 H3C2 C3C C2C 109.470 3.000
W33 C3C C2C H2C1 109.470 3.000
W33 C3C C2C H2C2 109.470 3.000
W33 C3C C2C C1C 111.000 3.000
W33 H2C1 C2C H2C2 107.900 3.000
W33 H2C1 C2C C1C 109.470 3.000
W33 H2C2 C2C C1C 109.470 3.000
W33 C2C C1C H1C1 109.470 3.000
W33 C2C C1C H1C2 109.470 3.000
W33 C2C C1C C5 109.470 3.000
W33 H1C1 C1C H1C2 107.900 3.000
W33 H1C1 C1C C5 109.470 3.000
W33 H1C2 C1C C5 109.470 3.000
W33 C1C C5 O1 126.000 3.000
W33 C1C C5 C4 126.000 3.000
W33 O1 C5 C4 108.000 3.000
W33 C5 O1 N2 120.000 3.000
W33 C5 C4 H4 126.000 3.000
W33 C5 C4 C3 108.000 3.000
W33 H4 C4 C3 126.000 3.000
W33 C4 C3 N2 108.000 3.000
W33 C4 C3 C31 108.000 3.000
W33 N2 C3 C31 126.000 3.000
W33 C3 N2 O1 108.000 3.000
W33 C3 C31 H313 109.470 3.000
W33 C3 C31 H312 109.470 3.000
W33 C3 C31 H311 109.470 3.000
W33 H313 C31 H312 109.470 3.000
W33 H313 C31 H311 109.470 3.000
W33 H312 C31 H311 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
W33 CONST_1 CL1 C6B C5B C4B 180.000 0.000 0
W33 CONST_2 C6B C5B C4B C3B 0.000 0.000 0
W33 var_1 C5B C4B C2A O1A 179.641 20.000 1
W33 CONST_3 C4B C2A N3A C4A 180.000 0.000 0
W33 var_2 C4B C2A O1A C5A 150.000 20.000 1
W33 var_3 C2A O1A C5A C4A 30.000 20.000 1
W33 var_4 O1A C5A C4A N3A -30.000 20.000 3
W33 var_5 C5A C4A N3A C2A 30.000 20.000 1
W33 CONST_4 C5B C4B C3B C2B 0.000 0.000 0
W33 CONST_5 C4B C3B C2B C1B 0.000 0.000 0
W33 CONST_6 CL1 C6B C1B O1B 0.000 0.000 0
W33 CONST_7 C6B C1B C2B C3B 0.000 0.000 0
W33 var_6 C6B C1B O1B C5C 179.753 20.000 1
W33 var_7 C1B O1B C5C C4C 179.993 20.000 1
W33 var_8 O1B C5C C4C C3C 179.989 20.000 3
W33 var_9 C5C C4C C3C C2C 180.000 20.000 3
W33 var_10 C4C C3C C2C C1C 180.000 20.000 3
W33 var_11 C3C C2C C1C C5 -179.966 20.000 3
W33 var_12 C2C C1C C5 C4 90.002 20.000 2
W33 CONST_8 C1C C5 O1 N2 180.000 0.000 0
W33 CONST_9 C5 O1 N2 C3 0.000 0.000 0
W33 CONST_10 C1C C5 C4 C3 180.000 0.000 0
W33 CONST_11 C5 C4 C3 C31 180.000 0.000 0
W33 CONST_12 C4 C3 N2 O1 0.000 0.000 0
W33 var_13 C4 C3 C31 H311 90.036 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
W33 plan-1 N2 0.020
W33 plan-1 O1 0.020
W33 plan-1 C3 0.020
W33 plan-1 C4 0.020
W33 plan-1 C5 0.020
W33 plan-1 C31 0.020
W33 plan-1 H4 0.020
W33 plan-1 C1C 0.020
W33 plan-2 C1B 0.020
W33 plan-2 O1B 0.020
W33 plan-2 C2B 0.020
W33 plan-2 C6B 0.020
W33 plan-2 C3B 0.020
W33 plan-2 C4B 0.020
W33 plan-2 C5B 0.020
W33 plan-2 H2B 0.020
W33 plan-2 H3B 0.020
W33 plan-2 C2A 0.020
W33 plan-2 H5B 0.020
W33 plan-2 CL1 0.020
W33 plan-3 C2A 0.020
W33 plan-3 C4B 0.020
W33 plan-3 N3A 0.020
W33 plan-3 O1A 0.020
W33 plan-4 N3A 0.020
W33 plan-4 C2A 0.020
W33 plan-4 C4A 0.020
# ------------------------------------------------------
|
