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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
3C4 3C4 '(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACI' non-polymer 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3C4
#
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
3C4 CL CL CL 0.000 0.000 0.000 0.000
3C4 CE1 C CR6 0.000 -1.730 0.066 0.130
3C4 CZ C CR6 0.000 -2.403 1.252 -0.130
3C4 OH O OH1 0.000 -1.707 2.365 -0.485
3C4 HOH H H 0.000 -1.467 2.862 0.309
3C4 CE2 C CR16 0.000 -3.785 1.300 -0.025
3C4 HE2 H H 0.000 -4.311 2.225 -0.226
3C4 CD2 C CR16 0.000 -4.489 0.169 0.337
3C4 HD2 H H 0.000 -5.568 0.207 0.420
3C4 CD1 C CR16 0.000 -2.440 -1.063 0.497
3C4 HD1 H H 0.000 -1.916 -1.987 0.708
3C4 CA C CR6 0.000 -3.818 -1.013 0.594
3C4 CG C CH2 0.000 -4.590 -2.245 0.989
3C4 HG1 H H 0.000 -5.496 -1.951 1.523
3C4 HG2 H H 0.000 -3.972 -2.869 1.638
3C4 C C C 0.000 -4.963 -3.020 -0.249
3C4 O2 O OC -0.500 -4.625 -2.599 -1.377
3C4 O1 O OC -0.500 -5.612 -4.085 -0.148
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
3C4 CL n/a CE1 START
3C4 CE1 CL CD1 .
3C4 CZ CE1 CE2 .
3C4 OH CZ HOH .
3C4 HOH OH . .
3C4 CE2 CZ CD2 .
3C4 HE2 CE2 . .
3C4 CD2 CE2 HD2 .
3C4 HD2 CD2 . .
3C4 CD1 CE1 CA .
3C4 HD1 CD1 . .
3C4 CA CD1 CG .
3C4 CG CA C .
3C4 HG1 CG . .
3C4 HG2 CG . .
3C4 C CG O1 .
3C4 O2 C . .
3C4 O1 C . END
3C4 CA CD2 . 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
3C4 O2 C deloc 1.250 0.020
3C4 O1 C deloc 1.250 0.020
3C4 C CG single 1.510 0.020
3C4 CG CA single 1.511 0.020
3C4 HG1 CG single 1.092 0.020
3C4 HG2 CG single 1.092 0.020
3C4 CA CD2 double 1.390 0.020
3C4 CA CD1 single 1.390 0.020
3C4 CD2 CE2 single 1.390 0.020
3C4 HD2 CD2 single 1.083 0.020
3C4 CE2 CZ double 1.390 0.020
3C4 HE2 CE2 single 1.083 0.020
3C4 OH CZ single 1.362 0.020
3C4 CZ CE1 single 1.487 0.020
3C4 HOH OH single 0.967 0.020
3C4 CE1 CL single 1.795 0.020
3C4 CD1 CE1 double 1.390 0.020
3C4 HD1 CD1 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
3C4 CL CE1 CZ 120.000 3.000
3C4 CL CE1 CD1 120.000 3.000
3C4 CZ CE1 CD1 120.000 3.000
3C4 CE1 CZ OH 120.000 3.000
3C4 CE1 CZ CE2 120.000 3.000
3C4 OH CZ CE2 120.000 3.000
3C4 CZ OH HOH 109.470 3.000
3C4 CZ CE2 HE2 120.000 3.000
3C4 CZ CE2 CD2 120.000 3.000
3C4 HE2 CE2 CD2 120.000 3.000
3C4 CE2 CD2 HD2 120.000 3.000
3C4 CE2 CD2 CA 120.000 3.000
3C4 HD2 CD2 CA 120.000 3.000
3C4 CE1 CD1 HD1 120.000 3.000
3C4 CE1 CD1 CA 120.000 3.000
3C4 HD1 CD1 CA 120.000 3.000
3C4 CD1 CA CG 120.000 3.000
3C4 CD1 CA CD2 120.000 3.000
3C4 CG CA CD2 120.000 3.000
3C4 CA CG HG1 109.470 3.000
3C4 CA CG HG2 109.470 3.000
3C4 CA CG C 109.470 3.000
3C4 HG1 CG HG2 107.900 3.000
3C4 HG1 CG C 109.470 3.000
3C4 HG2 CG C 109.470 3.000
3C4 CG C O2 118.500 3.000
3C4 CG C O1 118.500 3.000
3C4 O2 C O1 123.000 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
3C4 CONST_1 CL CE1 CZ CE2 180.000 0.000 0
3C4 var_1 CE1 CZ OH HOH -89.919 20.000 1
3C4 CONST_2 CE1 CZ CE2 CD2 0.000 0.000 0
3C4 CONST_3 CZ CE2 CD2 CA 0.000 0.000 0
3C4 CONST_4 CL CE1 CD1 CA 180.000 0.000 0
3C4 CONST_5 CE1 CD1 CA CG 180.000 0.000 0
3C4 CONST_6 CD1 CA CD2 CE2 0.000 0.000 0
3C4 var_2 CD1 CA CG C -90.315 20.000 2
3C4 var_3 CA CG C O1 179.989 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
3C4 plan-1 C 0.020
3C4 plan-1 O2 0.020
3C4 plan-1 O1 0.020
3C4 plan-1 CG 0.020
3C4 plan-2 CA 0.020
3C4 plan-2 CG 0.020
3C4 plan-2 CD2 0.020
3C4 plan-2 CD1 0.020
3C4 plan-2 CE2 0.020
3C4 plan-2 CZ 0.020
3C4 plan-2 CE1 0.020
3C4 plan-2 HD2 0.020
3C4 plan-2 HE2 0.020
3C4 plan-2 OH 0.020
3C4 plan-2 CL 0.020
3C4 plan-2 HD1 0.020
# ------------------------------------------------------
|
