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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
P16 P16 '6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROX' non-polymer 45 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P16
#
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
P16 CL29 CL CL 0.000 0.000 0.000 0.000
P16 C23 C CR6 0.000 0.040 -1.243 -1.210
P16 C24 C CR16 0.000 1.178 -2.007 -1.380
P16 H24 H H 0.000 2.045 -1.830 -0.757
P16 C25 C CR16 0.000 1.212 -2.997 -2.345
P16 H25 H H 0.000 2.108 -3.590 -2.476
P16 C26 C CR16 0.000 0.107 -3.234 -3.141
P16 H26 H H 0.000 0.140 -4.012 -3.894
P16 C27 C CR6 0.000 -1.039 -2.480 -2.978
P16 CL28 CL CL 0.000 -2.425 -2.776 -3.981
P16 C22 C CR6 0.000 -1.080 -1.478 -2.008
P16 C17 C CR6 0.000 -2.306 -0.665 -1.828
P16 C16 C CR16 0.000 -3.280 -1.069 -0.956
P16 H16 H H 0.000 -3.166 -1.984 -0.389
P16 C18 C CR6 0.000 -2.486 0.576 -2.583
P16 O21 O O 0.000 -1.624 0.942 -3.362
P16 N19 N NR6 0.000 -3.599 1.316 -2.420
P16 C20 C CH3 0.000 -3.764 2.556 -3.183
P16 H203 H H 0.000 -4.633 2.488 -3.784
P16 H202 H H 0.000 -3.861 3.372 -2.514
P16 H201 H H 0.000 -2.918 2.706 -3.801
P16 C14 C CR66 0.000 -4.578 0.922 -1.544
P16 C13 C CR66 0.000 -4.438 -0.271 -0.807
P16 C12 C CR16 0.000 -5.465 -0.641 0.075
P16 H12 H H 0.000 -5.391 -1.548 0.661
P16 N11 N NRD6 0.000 -6.523 0.141 0.174
P16 N15 N NRD6 0.000 -5.681 1.645 -1.384
P16 C10 C CR6 0.000 -6.624 1.256 -0.540
P16 N9 N NH1 0.000 -7.754 2.038 -0.398
P16 HN9 H H 0.000 -7.889 2.844 -0.992
P16 C7 C CR6 0.000 -8.710 1.715 0.569
P16 C6 C CR16 0.000 -8.317 1.148 1.774
P16 H6 H H 0.000 -7.269 0.957 1.966
P16 C5 C CR16 0.000 -9.264 0.830 2.727
P16 H5 H H 0.000 -8.958 0.387 3.667
P16 C4 C CR16 0.000 -10.603 1.076 2.483
P16 H4 H H 0.000 -11.343 0.826 3.233
P16 C8 C CR16 0.000 -10.055 1.967 0.330
P16 H8 H H 0.000 -10.364 2.420 -0.604
P16 C3 C CR6 0.000 -10.998 1.641 1.284
P16 C2 C CH2 0.000 -12.457 1.907 1.023
P16 H21 H H 0.000 -13.062 1.171 1.557
P16 H22 H H 0.000 -12.654 1.830 -0.048
P16 O1 O OH1 0.000 -12.792 3.219 1.477
P16 HO1 H H 0.000 -13.728 3.388 1.308
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
P16 CL29 n/a C23 START
P16 C23 CL29 C22 .
P16 C24 C23 C25 .
P16 H24 C24 . .
P16 C25 C24 C26 .
P16 H25 C25 . .
P16 C26 C25 C27 .
P16 H26 C26 . .
P16 C27 C26 CL28 .
P16 CL28 C27 . .
P16 C22 C23 C17 .
P16 C17 C22 C18 .
P16 C16 C17 H16 .
P16 H16 C16 . .
P16 C18 C17 N19 .
P16 O21 C18 . .
P16 N19 C18 C14 .
P16 C20 N19 H201 .
P16 H203 C20 . .
P16 H202 C20 . .
P16 H201 C20 . .
P16 C14 N19 N15 .
P16 C13 C14 C12 .
P16 C12 C13 N11 .
P16 H12 C12 . .
P16 N11 C12 . .
P16 N15 C14 C10 .
P16 C10 N15 N9 .
P16 N9 C10 C7 .
P16 HN9 N9 . .
P16 C7 N9 C8 .
P16 C6 C7 C5 .
P16 H6 C6 . .
P16 C5 C6 C4 .
P16 H5 C5 . .
P16 C4 C5 H4 .
P16 H4 C4 . .
P16 C8 C7 C3 .
P16 H8 C8 . .
P16 C3 C8 C2 .
P16 C2 C3 O1 .
P16 H21 C2 . .
P16 H22 C2 . .
P16 O1 C2 HO1 .
P16 HO1 O1 . END
P16 C3 C4 . ADD
P16 C10 N11 . ADD
P16 C13 C16 . ADD
P16 C22 C27 . 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
P16 O1 C2 single 1.432 0.020
P16 HO1 O1 single 0.967 0.020
P16 C2 C3 single 1.511 0.020
P16 H21 C2 single 1.092 0.020
P16 H22 C2 single 1.092 0.020
P16 C3 C4 double 1.390 0.020
P16 C3 C8 single 1.390 0.020
P16 C4 C5 single 1.390 0.020
P16 H4 C4 single 1.083 0.020
P16 C5 C6 double 1.390 0.020
P16 H5 C5 single 1.083 0.020
P16 C6 C7 single 1.390 0.020
P16 H6 C6 single 1.083 0.020
P16 C7 N9 single 1.350 0.020
P16 C8 C7 double 1.390 0.020
P16 N9 C10 single 1.350 0.020
P16 HN9 N9 single 1.010 0.020
P16 C10 N11 double 1.350 0.020
P16 C10 N15 single 1.350 0.020
P16 N11 C12 single 1.337 0.020
P16 C12 C13 double 1.390 0.020
P16 H12 C12 single 1.083 0.020
P16 C13 C16 single 1.390 0.020
P16 C13 C14 single 1.490 0.020
P16 C16 C17 double 1.390 0.020
P16 H16 C16 single 1.083 0.020
P16 C18 C17 single 1.487 0.020
P16 C17 C22 single 1.487 0.020
P16 O21 C18 double 1.250 0.020
P16 N19 C18 single 1.410 0.020
P16 C14 N19 single 1.410 0.020
P16 C20 N19 single 1.465 0.020
P16 N15 C14 double 1.350 0.020
P16 H201 C20 single 1.059 0.020
P16 H202 C20 single 1.059 0.020
P16 H203 C20 single 1.059 0.020
P16 C22 C27 double 1.487 0.020
P16 C22 C23 single 1.487 0.020
P16 CL28 C27 single 1.795 0.020
P16 C27 C26 single 1.390 0.020
P16 C26 C25 double 1.390 0.020
P16 H26 C26 single 1.083 0.020
P16 C25 C24 single 1.390 0.020
P16 H25 C25 single 1.083 0.020
P16 C24 C23 double 1.390 0.020
P16 H24 C24 single 1.083 0.020
P16 C23 CL29 single 1.795 0.020
P16 H8 C8 single 1.083 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
P16 CL29 C23 C24 120.000 3.000
P16 CL29 C23 C22 120.000 3.000
P16 C24 C23 C22 120.000 3.000
P16 C23 C24 H24 120.000 3.000
P16 C23 C24 C25 120.000 3.000
P16 H24 C24 C25 120.000 3.000
P16 C24 C25 H25 120.000 3.000
P16 C24 C25 C26 120.000 3.000
P16 H25 C25 C26 120.000 3.000
P16 C25 C26 H26 120.000 3.000
P16 C25 C26 C27 120.000 3.000
P16 H26 C26 C27 120.000 3.000
P16 C26 C27 CL28 120.000 3.000
P16 C26 C27 C22 120.000 3.000
P16 CL28 C27 C22 120.000 3.000
P16 C23 C22 C17 120.000 3.000
P16 C23 C22 C27 120.000 3.000
P16 C17 C22 C27 120.000 3.000
P16 C22 C17 C16 120.000 3.000
P16 C22 C17 C18 120.000 3.000
P16 C16 C17 C18 120.000 3.000
P16 C17 C16 H16 120.000 3.000
P16 C17 C16 C13 120.000 3.000
P16 H16 C16 C13 120.000 3.000
P16 C17 C18 O21 120.000 3.000
P16 C17 C18 N19 120.000 3.000
P16 O21 C18 N19 120.000 3.000
P16 C18 N19 C20 120.000 3.000
P16 C18 N19 C14 120.000 3.000
P16 C20 N19 C14 120.000 3.000
P16 N19 C20 H203 109.470 3.000
P16 N19 C20 H202 109.470 3.000
P16 N19 C20 H201 109.470 3.000
P16 H203 C20 H202 109.470 3.000
P16 H203 C20 H201 109.470 3.000
P16 H202 C20 H201 109.470 3.000
P16 N19 C14 C13 120.000 3.000
P16 N19 C14 N15 120.000 3.000
P16 C13 C14 N15 120.000 3.000
P16 C14 C13 C12 120.000 3.000
P16 C14 C13 C16 120.000 3.000
P16 C12 C13 C16 120.000 3.000
P16 C13 C12 H12 120.000 3.000
P16 C13 C12 N11 120.000 3.000
P16 H12 C12 N11 120.000 3.000
P16 C12 N11 C10 120.000 3.000
P16 C14 N15 C10 120.000 3.000
P16 N15 C10 N9 120.000 3.000
P16 N15 C10 N11 120.000 3.000
P16 N9 C10 N11 120.000 3.000
P16 C10 N9 HN9 120.000 3.000
P16 C10 N9 C7 120.000 3.000
P16 HN9 N9 C7 120.000 3.000
P16 N9 C7 C6 120.000 3.000
P16 N9 C7 C8 120.000 3.000
P16 C6 C7 C8 120.000 3.000
P16 C7 C6 H6 120.000 3.000
P16 C7 C6 C5 120.000 3.000
P16 H6 C6 C5 120.000 3.000
P16 C6 C5 H5 120.000 3.000
P16 C6 C5 C4 120.000 3.000
P16 H5 C5 C4 120.000 3.000
P16 C5 C4 H4 120.000 3.000
P16 C5 C4 C3 120.000 3.000
P16 H4 C4 C3 120.000 3.000
P16 C7 C8 H8 120.000 3.000
P16 C7 C8 C3 120.000 3.000
P16 H8 C8 C3 120.000 3.000
P16 C8 C3 C2 120.000 3.000
P16 C8 C3 C4 120.000 3.000
P16 C2 C3 C4 120.000 3.000
P16 C3 C2 H21 109.470 3.000
P16 C3 C2 H22 109.470 3.000
P16 C3 C2 O1 109.500 3.000
P16 H21 C2 H22 107.900 3.000
P16 H21 C2 O1 109.470 3.000
P16 H22 C2 O1 109.470 3.000
P16 C2 O1 HO1 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
P16 CONST_1 CL29 C23 C24 C25 180.000 0.000 0
P16 CONST_2 C23 C24 C25 C26 0.000 0.000 0
P16 CONST_3 C24 C25 C26 C27 0.000 0.000 0
P16 CONST_4 C25 C26 C27 CL28 180.000 0.000 0
P16 CONST_5 CL29 C23 C22 C17 0.000 0.000 0
P16 CONST_6 C23 C22 C27 C26 0.000 0.000 0
P16 CONST_7 C23 C22 C17 C18 0.000 0.000 0
P16 CONST_8 C22 C17 C16 C13 180.000 0.000 0
P16 CONST_9 C22 C17 C18 N19 180.000 0.000 0
P16 CONST_10 C17 C18 N19 C14 0.000 0.000 0
P16 var_1 C18 N19 C20 H201 -0.003 20.000 1
P16 CONST_11 C18 N19 C14 N15 180.000 0.000 0
P16 CONST_12 N19 C14 C13 C12 180.000 0.000 0
P16 CONST_13 C14 C13 C16 C17 0.000 0.000 0
P16 CONST_14 C14 C13 C12 N11 0.000 0.000 0
P16 CONST_15 C13 C12 N11 C10 0.000 0.000 0
P16 CONST_16 N19 C14 N15 C10 180.000 0.000 0
P16 CONST_17 C14 N15 C10 N9 180.000 0.000 0
P16 CONST_18 N15 C10 N11 C12 0.000 0.000 0
P16 var_2 N15 C10 N9 C7 -174.436 20.000 1
P16 var_3 C10 N9 C7 C8 -146.717 20.000 1
P16 CONST_19 N9 C7 C6 C5 180.000 0.000 0
P16 CONST_20 C7 C6 C5 C4 0.000 0.000 0
P16 CONST_21 C6 C5 C4 C3 0.000 0.000 0
P16 CONST_22 N9 C7 C8 C3 180.000 0.000 0
P16 CONST_23 C7 C8 C3 C2 180.000 0.000 0
P16 CONST_24 C8 C3 C4 C5 0.000 0.000 0
P16 var_4 C8 C3 C2 O1 -89.654 20.000 2
P16 var_5 C3 C2 O1 HO1 179.946 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
P16 plan-1 C3 0.020
P16 plan-1 C2 0.020
P16 plan-1 C4 0.020
P16 plan-1 C8 0.020
P16 plan-1 C5 0.020
P16 plan-1 C6 0.020
P16 plan-1 C7 0.020
P16 plan-1 H4 0.020
P16 plan-1 H5 0.020
P16 plan-1 H6 0.020
P16 plan-1 N9 0.020
P16 plan-1 H8 0.020
P16 plan-1 HN9 0.020
P16 plan-2 N9 0.020
P16 plan-2 C7 0.020
P16 plan-2 C10 0.020
P16 plan-2 HN9 0.020
P16 plan-3 C10 0.020
P16 plan-3 N9 0.020
P16 plan-3 N11 0.020
P16 plan-3 N15 0.020
P16 plan-3 C12 0.020
P16 plan-3 C13 0.020
P16 plan-3 H12 0.020
P16 plan-3 C16 0.020
P16 plan-3 C14 0.020
P16 plan-3 C17 0.020
P16 plan-3 C18 0.020
P16 plan-3 N19 0.020
P16 plan-3 H16 0.020
P16 plan-3 C22 0.020
P16 plan-3 O21 0.020
P16 plan-3 C20 0.020
P16 plan-3 HN9 0.020
P16 plan-4 C22 0.020
P16 plan-4 C17 0.020
P16 plan-4 C27 0.020
P16 plan-4 C23 0.020
P16 plan-4 C26 0.020
P16 plan-4 C25 0.020
P16 plan-4 C24 0.020
P16 plan-4 CL28 0.020
P16 plan-4 H26 0.020
P16 plan-4 H25 0.020
P16 plan-4 H24 0.020
P16 plan-4 CL29 0.020
# ------------------------------------------------------
|
