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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
W29 W29 '4-(3-ethylthiophen-2-yl)benzene-1,2-' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_W29
#
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
W29 O1 O OH1 0.000 0.000 0.000 0.000
W29 HO1 H H 0.000 0.369 0.728 -0.518
W29 C05 C CR6 0.000 -1.326 -0.124 -0.275
W29 C03 C CR16 0.000 -2.255 0.574 0.474
W29 H03 H H 0.000 -1.929 1.220 1.279
W29 C01 C CR6 0.000 -3.615 0.444 0.190
W29 C04 C CR16 0.000 -4.031 -0.387 -0.852
W29 H04 H H 0.000 -5.086 -0.486 -1.077
W29 C06 C CR16 0.000 -3.099 -1.081 -1.595
W29 H06 H H 0.000 -3.423 -1.725 -2.403
W29 C10 C CR6 0.000 -1.748 -0.955 -1.309
W29 O2 O OH1 0.000 -0.832 -1.642 -2.045
W29 HO2 H H 0.000 -0.558 -1.104 -2.800
W29 C02 C CR5 0.000 -4.613 1.189 0.988
W29 C08 C CR5 0.000 -5.702 0.650 1.572
W29 C11 C CH2 0.000 -6.034 -0.817 1.476
W29 H11 H H 0.000 -5.810 -1.175 0.469
W29 H11A H H 0.000 -7.096 -0.963 1.685
W29 C12 C CH3 0.000 -5.200 -1.597 2.493
W29 H12B H H 0.000 -5.431 -2.629 2.428
W29 H12A H H 0.000 -4.168 -1.456 2.292
W29 H12 H H 0.000 -5.416 -1.251 3.472
W29 C09 C CR15 0.000 -6.486 1.547 2.269
W29 H09 H H 0.000 -7.387 1.248 2.792
W29 C07 C CR15 0.000 -6.053 2.810 2.250
W29 H07 H H 0.000 -6.543 3.644 2.738
W29 S S S2 0.000 -4.569 2.916 1.315
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
W29 O1 n/a C05 START
W29 HO1 O1 . .
W29 C05 O1 C03 .
W29 C03 C05 C01 .
W29 H03 C03 . .
W29 C01 C03 C02 .
W29 C04 C01 C06 .
W29 H04 C04 . .
W29 C06 C04 C10 .
W29 H06 C06 . .
W29 C10 C06 O2 .
W29 O2 C10 HO2 .
W29 HO2 O2 . .
W29 C02 C01 C08 .
W29 C08 C02 C09 .
W29 C11 C08 C12 .
W29 H11 C11 . .
W29 H11A C11 . .
W29 C12 C11 H12 .
W29 H12B C12 . .
W29 H12A C12 . .
W29 H12 C12 . .
W29 C09 C08 C07 .
W29 H09 C09 . .
W29 C07 C09 S .
W29 H07 C07 . .
W29 S C07 . END
W29 C10 C05 . ADD
W29 C02 S . 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
W29 O2 C10 single 1.362 0.020
W29 HO2 O2 single 0.967 0.020
W29 C10 C05 double 1.487 0.020
W29 C10 C06 single 1.390 0.020
W29 C05 O1 single 1.362 0.020
W29 C03 C05 single 1.390 0.020
W29 HO1 O1 single 0.967 0.020
W29 C01 C03 double 1.390 0.020
W29 H03 C03 single 1.083 0.020
W29 C06 C04 double 1.390 0.020
W29 H06 C06 single 1.083 0.020
W29 C04 C01 single 1.390 0.020
W29 H04 C04 single 1.083 0.020
W29 C02 C01 single 1.490 0.020
W29 C02 S single 1.745 0.020
W29 C08 C02 double 1.490 0.020
W29 S C07 single 1.745 0.020
W29 C07 C09 double 1.380 0.020
W29 H07 C07 single 1.083 0.020
W29 C09 C08 single 1.387 0.020
W29 H09 C09 single 1.083 0.020
W29 C11 C08 single 1.510 0.020
W29 C12 C11 single 1.513 0.020
W29 H11 C11 single 1.092 0.020
W29 H11A C11 single 1.092 0.020
W29 H12 C12 single 1.059 0.020
W29 H12A C12 single 1.059 0.020
W29 H12B C12 single 1.059 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
W29 HO1 O1 C05 109.470 3.000
W29 O1 C05 C03 120.000 3.000
W29 O1 C05 C10 120.000 3.000
W29 C03 C05 C10 120.000 3.000
W29 C05 C03 H03 120.000 3.000
W29 C05 C03 C01 120.000 3.000
W29 H03 C03 C01 120.000 3.000
W29 C03 C01 C04 120.000 3.000
W29 C03 C01 C02 120.000 3.000
W29 C04 C01 C02 120.000 3.000
W29 C01 C04 H04 120.000 3.000
W29 C01 C04 C06 120.000 3.000
W29 H04 C04 C06 120.000 3.000
W29 C04 C06 H06 120.000 3.000
W29 C04 C06 C10 120.000 3.000
W29 H06 C06 C10 120.000 3.000
W29 C06 C10 O2 120.000 3.000
W29 C06 C10 C05 120.000 3.000
W29 O2 C10 C05 120.000 3.000
W29 C10 O2 HO2 109.470 3.000
W29 C01 C02 C08 126.000 3.000
W29 C01 C02 S 108.000 3.000
W29 C08 C02 S 108.000 3.000
W29 C02 C08 C11 126.000 3.000
W29 C02 C08 C09 108.000 3.000
W29 C11 C08 C09 126.000 3.000
W29 C08 C11 H11 109.470 3.000
W29 C08 C11 H11A 109.470 3.000
W29 C08 C11 C12 109.470 3.000
W29 H11 C11 H11A 107.900 3.000
W29 H11 C11 C12 109.470 3.000
W29 H11A C11 C12 109.470 3.000
W29 C11 C12 H12B 109.470 3.000
W29 C11 C12 H12A 109.470 3.000
W29 C11 C12 H12 109.470 3.000
W29 H12B C12 H12A 109.470 3.000
W29 H12B C12 H12 109.470 3.000
W29 H12A C12 H12 109.470 3.000
W29 C08 C09 H09 126.000 3.000
W29 C08 C09 C07 108.000 3.000
W29 H09 C09 C07 126.000 3.000
W29 C09 C07 H07 126.000 3.000
W29 C09 C07 S 108.000 3.000
W29 H07 C07 S 108.000 3.000
W29 C07 S C02 91.031 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
W29 var_1 HO1 O1 C05 C03 -90.000 20.000 1
W29 CONST_1 O1 C05 C03 C01 180.000 0.000 0
W29 CONST_2 C05 C03 C01 C02 180.000 0.000 0
W29 CONST_3 C03 C01 C04 C06 0.000 0.000 0
W29 CONST_4 C01 C04 C06 C10 0.000 0.000 0
W29 CONST_5 C04 C06 C10 O2 180.000 0.000 0
W29 CONST_6 C06 C10 C05 O1 180.000 0.000 0
W29 var_2 C06 C10 O2 HO2 89.953 20.000 1
W29 var_3 C03 C01 C02 C08 -129.206 20.000 1
W29 CONST_7 C01 C02 S C07 180.000 0.000 0
W29 CONST_8 C01 C02 C08 C09 180.000 0.000 0
W29 var_4 C02 C08 C11 C12 80.689 20.000 2
W29 var_5 C08 C11 C12 H12 60.013 20.000 3
W29 CONST_9 C02 C08 C09 C07 0.000 0.000 0
W29 CONST_10 C08 C09 C07 S 0.000 0.000 0
W29 CONST_11 C09 C07 S C02 0.000 0.000 0
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
W29 plan-1 C10 0.020
W29 plan-1 O2 0.020
W29 plan-1 C05 0.020
W29 plan-1 C06 0.020
W29 plan-1 C03 0.020
W29 plan-1 C04 0.020
W29 plan-1 C01 0.020
W29 plan-1 O1 0.020
W29 plan-1 H03 0.020
W29 plan-1 H06 0.020
W29 plan-1 H04 0.020
W29 plan-1 C02 0.020
W29 plan-2 C02 0.020
W29 plan-2 C01 0.020
W29 plan-2 S 0.020
W29 plan-2 C08 0.020
W29 plan-2 C07 0.020
W29 plan-2 C09 0.020
W29 plan-2 H07 0.020
W29 plan-2 H09 0.020
W29 plan-2 C11 0.020
# ------------------------------------------------------
|
