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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
3CH 3CH '3-CHLOROPHENOL ' non-polymer 13 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CH
#
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
3CH CL CL CL 0.000 0.000 0.000 0.000
3CH C3 C CR6 0.000 -1.501 -0.003 0.872
3CH C4 C CR16 0.000 -1.497 0.008 2.255
3CH HC4 H H 0.000 -0.556 0.019 2.792
3CH C2 C CR16 0.000 -2.700 -0.022 0.184
3CH HC2 H H 0.000 -2.703 -0.039 -0.899
3CH C1 C CR6 0.000 -3.899 -0.019 0.882
3CH OH O OH1 0.000 -5.079 -0.032 0.207
3CH HO H H 0.000 -5.364 0.877 0.040
3CH C6 C CR16 0.000 -3.891 -0.007 2.269
3CH HC6 H H 0.000 -4.826 -0.008 2.815
3CH C5 C CR16 0.000 -2.691 0.006 2.953
3CH HC5 H H 0.000 -2.685 0.015 4.036
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
3CH CL n/a C3 START
3CH C3 CL C2 .
3CH C4 C3 HC4 .
3CH HC4 C4 . .
3CH C2 C3 C1 .
3CH HC2 C2 . .
3CH C1 C2 C6 .
3CH OH C1 HO .
3CH HO OH . .
3CH C6 C1 C5 .
3CH HC6 C6 . .
3CH C5 C6 HC5 .
3CH HC5 C5 . END
3CH C4 C5 . 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
3CH C4 C5 double 1.390 0.020
3CH C4 C3 single 1.390 0.020
3CH HC4 C4 single 1.083 0.020
3CH C5 C6 single 1.390 0.020
3CH HC5 C5 single 1.083 0.020
3CH C2 C3 double 1.390 0.020
3CH C3 CL single 1.795 0.020
3CH C6 C1 double 1.390 0.020
3CH HC6 C6 single 1.083 0.020
3CH C1 C2 single 1.390 0.020
3CH HC2 C2 single 1.083 0.020
3CH OH C1 single 1.362 0.020
3CH HO OH single 0.967 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
3CH CL C3 C4 120.000 3.000
3CH CL C3 C2 120.000 3.000
3CH C4 C3 C2 120.000 3.000
3CH C3 C4 HC4 120.000 3.000
3CH C3 C4 C5 120.000 3.000
3CH HC4 C4 C5 120.000 3.000
3CH C3 C2 HC2 120.000 3.000
3CH C3 C2 C1 120.000 3.000
3CH HC2 C2 C1 120.000 3.000
3CH C2 C1 OH 120.000 3.000
3CH C2 C1 C6 120.000 3.000
3CH OH C1 C6 120.000 3.000
3CH C1 OH HO 109.470 3.000
3CH C1 C6 HC6 120.000 3.000
3CH C1 C6 C5 120.000 3.000
3CH HC6 C6 C5 120.000 3.000
3CH C6 C5 HC5 120.000 3.000
3CH C6 C5 C4 120.000 3.000
3CH HC5 C5 C4 120.000 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
3CH CONST_1 CL C3 C4 C5 180.000 0.000 0
3CH CONST_2 C3 C4 C5 C6 0.000 0.000 0
3CH CONST_3 CL C3 C2 C1 180.000 0.000 0
3CH CONST_4 C3 C2 C1 C6 0.000 0.000 0
3CH var_1 C2 C1 OH HO -90.238 20.000 1
3CH CONST_5 C2 C1 C6 C5 0.000 0.000 0
3CH CONST_6 C1 C6 C5 C4 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
3CH plan-1 C4 0.020
3CH plan-1 C5 0.020
3CH plan-1 C3 0.020
3CH plan-1 HC4 0.020
3CH plan-1 C6 0.020
3CH plan-1 C2 0.020
3CH plan-1 C1 0.020
3CH plan-1 HC5 0.020
3CH plan-1 CL 0.020
3CH plan-1 HC6 0.020
3CH plan-1 HC2 0.020
3CH plan-1 OH 0.020
# ------------------------------------------------------
|
