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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
CNR CNR '(2S)-2-CHLOROPROPANOIC ACID ' non-polymer 10 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNR
#
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
CNR O1B O OC -0.500 0.000 0.000 0.000
CNR C1 C C 0.000 -0.884 0.092 -0.880
CNR O1A O OC -0.500 -0.814 -0.520 -1.969
CNR C2 C CH1 0.000 -2.010 1.002 -0.444
CNR H2 H H 0.000 -1.590 1.989 -0.206
CNR CL CL CL 0.000 -3.159 1.183 -1.801
CNR C3 C CH3 0.000 -2.763 0.488 0.775
CNR H33 H H 0.000 -3.551 1.155 1.009
CNR H32 H H 0.000 -3.161 -0.470 0.565
CNR H31 H H 0.000 -2.099 0.423 1.597
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
CNR O1B n/a C1 START
CNR C1 O1B C2 .
CNR O1A C1 . .
CNR C2 C1 C3 .
CNR H2 C2 . .
CNR CL C2 . .
CNR C3 C2 H31 .
CNR H33 C3 . .
CNR H32 C3 . .
CNR H31 C3 . 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
CNR C2 C1 single 1.500 0.020
CNR O1A C1 deloc 1.250 0.020
CNR C1 O1B deloc 1.250 0.020
CNR C3 C2 single 1.524 0.020
CNR CL C2 single 1.790 0.020
CNR H2 C2 single 1.099 0.020
CNR H31 C3 single 1.059 0.020
CNR H32 C3 single 1.059 0.020
CNR H33 C3 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
CNR O1B C1 O1A 123.000 3.000
CNR O1B C1 C2 118.500 3.000
CNR O1A C1 C2 118.500 3.000
CNR C1 C2 H2 108.810 3.000
CNR C1 C2 CL 109.470 3.000
CNR C1 C2 C3 109.470 3.000
CNR H2 C2 CL 109.470 3.000
CNR H2 C2 C3 108.340 3.000
CNR CL C2 C3 109.500 3.000
CNR C2 C3 H33 109.470 3.000
CNR C2 C3 H32 109.470 3.000
CNR C2 C3 H31 109.470 3.000
CNR H33 C3 H32 109.470 3.000
CNR H33 C3 H31 109.470 3.000
CNR H32 C3 H31 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
CNR var_1 O1B C1 C2 C3 -63.246 20.000 3
CNR var_2 C1 C2 C3 H31 61.638 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CNR chir_01 C2 C1 C3 CL positiv
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
CNR plan-1 C1 0.020
CNR plan-1 C2 0.000
CNR plan-1 O1A 0.000
CNR plan-1 O1B 0.000
# ------------------------------------------------------
|
