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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
DCD DCD 'DIETHYLCARBAMODITHIOIC ACID ' non-polymer 19 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCD
#
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
DCD S2 S S1 0.000 0.000 0.000 0.000
DCD C1 C C 0.000 -1.565 -0.173 -0.673
DCD S1 S SH1 0.000 -1.751 -0.531 -2.387
DCD HS H H 0.000 -3.044 -0.518 -2.725
DCD N1 N N 0.000 -2.653 -0.034 0.109
DCD C2 C CH2 0.000 -3.987 -0.288 -0.441
DCD H2C1 H H 0.000 -4.665 -0.565 0.368
DCD H2C2 H H 0.000 -3.932 -1.104 -1.164
DCD C4 C CH3 0.000 -4.504 0.974 -1.132
DCD H4C3 H H 0.000 -4.558 1.767 -0.431
DCD H4C2 H H 0.000 -3.845 1.245 -1.917
DCD H4C1 H H 0.000 -5.469 0.792 -1.531
DCD C3 C CH2 0.000 -2.504 0.373 1.508
DCD H3C1 H H 0.000 -3.389 0.932 1.820
DCD H3C2 H H 0.000 -1.620 1.006 1.609
DCD C5 C CH3 0.000 -2.347 -0.869 2.386
DCD H5C3 H H 0.000 -3.204 -1.485 2.289
DCD H5C2 H H 0.000 -1.488 -1.413 2.085
DCD H5C1 H H 0.000 -2.238 -0.577 3.400
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
DCD S2 n/a C1 START
DCD C1 S2 N1 .
DCD S1 C1 HS .
DCD HS S1 . .
DCD N1 C1 C3 .
DCD C2 N1 C4 .
DCD H2C1 C2 . .
DCD H2C2 C2 . .
DCD C4 C2 H4C1 .
DCD H4C3 C4 . .
DCD H4C2 C4 . .
DCD H4C1 C4 . .
DCD C3 N1 C5 .
DCD H3C1 C3 . .
DCD H3C2 C3 . .
DCD C5 C3 H5C1 .
DCD H5C3 C5 . .
DCD H5C2 C5 . .
DCD H5C1 C5 . END
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
DCD C5 C3 single 1.513 0.020
DCD H5C1 C5 single 1.059 0.020
DCD H5C2 C5 single 1.059 0.020
DCD H5C3 C5 single 1.059 0.020
DCD C3 N1 single 1.455 0.020
DCD H3C1 C3 single 1.092 0.020
DCD H3C2 C3 single 1.092 0.020
DCD N1 C1 single 1.330 0.020
DCD C2 N1 single 1.455 0.020
DCD C1 S2 double 1.565 0.020
DCD S1 C1 single 1.690 0.020
DCD HS S1 single 1.330 0.020
DCD C4 C2 single 1.513 0.020
DCD H2C1 C2 single 1.092 0.020
DCD H2C2 C2 single 1.092 0.020
DCD H4C1 C4 single 1.059 0.020
DCD H4C2 C4 single 1.059 0.020
DCD H4C3 C4 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
DCD S2 C1 S1 120.000 3.000
DCD S2 C1 N1 120.000 3.000
DCD S1 C1 N1 120.000 3.000
DCD C1 S1 HS 109.500 3.000
DCD C1 N1 C2 127.000 3.000
DCD C1 N1 C3 127.000 3.000
DCD C2 N1 C3 120.000 3.000
DCD N1 C2 H2C1 109.470 3.000
DCD N1 C2 H2C2 109.470 3.000
DCD N1 C2 C4 109.500 3.000
DCD H2C1 C2 H2C2 107.900 3.000
DCD H2C1 C2 C4 109.470 3.000
DCD H2C2 C2 C4 109.470 3.000
DCD C2 C4 H4C3 109.470 3.000
DCD C2 C4 H4C2 109.470 3.000
DCD C2 C4 H4C1 109.470 3.000
DCD H4C3 C4 H4C2 109.470 3.000
DCD H4C3 C4 H4C1 109.470 3.000
DCD H4C2 C4 H4C1 109.470 3.000
DCD N1 C3 H3C1 109.470 3.000
DCD N1 C3 H3C2 109.470 3.000
DCD N1 C3 C5 109.500 3.000
DCD H3C1 C3 H3C2 107.900 3.000
DCD H3C1 C3 C5 109.470 3.000
DCD H3C2 C3 C5 109.470 3.000
DCD C3 C5 H5C3 109.470 3.000
DCD C3 C5 H5C2 109.470 3.000
DCD C3 C5 H5C1 109.470 3.000
DCD H5C3 C5 H5C2 109.470 3.000
DCD H5C3 C5 H5C1 109.470 3.000
DCD H5C2 C5 H5C1 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
DCD var_1 S2 C1 S1 HS -175.017 20.000 1
DCD CONST_1 S2 C1 N1 C3 0.000 0.000 0
DCD var_2 C1 N1 C2 C4 -84.996 20.000 1
DCD var_3 N1 C2 C4 H4C1 179.951 20.000 3
DCD var_4 C1 N1 C3 C5 -89.957 20.000 1
DCD var_5 N1 C3 C5 H5C1 -179.998 20.000 3
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
DCD plan-1 N1 0.020
DCD plan-1 C3 0.020
DCD plan-1 C1 0.020
DCD plan-1 C2 0.020
DCD plan-2 C1 0.020
DCD plan-2 N1 0.020
DCD plan-2 S2 0.020
DCD plan-2 S1 0.020
# ------------------------------------------------------
|
