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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
2CH 2CH '2-CHLOROPHENOL ' non-polymer 13 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CH
#
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
2CH CL8 CL CL 0.000 0.000 0.000 0.000
2CH C6 C CR6 0.000 -1.641 0.005 0.566
2CH C1 C CR6 0.000 -1.906 0.016 1.927
2CH O O OH1 0.000 -0.882 0.029 2.821
2CH H H H 0.000 -0.638 -0.880 3.043
2CH C5 C CR16 0.000 -2.685 -0.014 -0.340
2CH H5 H H 0.000 -2.479 -0.032 -1.403
2CH C4 C CR16 0.000 -3.992 -0.009 0.111
2CH H4 H H 0.000 -4.809 -0.017 -0.600
2CH C3 C CR16 0.000 -4.258 0.007 1.467
2CH H3 H H 0.000 -5.283 0.009 1.818
2CH C2 C CR16 0.000 -3.218 0.021 2.376
2CH H2 H H 0.000 -3.428 0.034 3.439
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
2CH CL8 n/a C6 START
2CH C6 CL8 C5 .
2CH C1 C6 O .
2CH O C1 H .
2CH H O . .
2CH C5 C6 C4 .
2CH H5 C5 . .
2CH C4 C5 C3 .
2CH H4 C4 . .
2CH C3 C4 C2 .
2CH H3 C3 . .
2CH C2 C3 H2 .
2CH H2 C2 . END
2CH C1 C2 . 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
2CH C1 C2 double 1.390 0.020
2CH C1 C6 single 1.487 0.020
2CH O C1 single 1.362 0.020
2CH C2 C3 single 1.390 0.020
2CH H2 C2 single 1.083 0.020
2CH C3 C4 double 1.390 0.020
2CH H3 C3 single 1.083 0.020
2CH C4 C5 single 1.390 0.020
2CH H4 C4 single 1.083 0.020
2CH C5 C6 double 1.390 0.020
2CH H5 C5 single 1.083 0.020
2CH C6 CL8 single 1.795 0.020
2CH H O 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
2CH CL8 C6 C1 120.000 3.000
2CH CL8 C6 C5 120.000 3.000
2CH C1 C6 C5 120.000 3.000
2CH C6 C1 O 120.000 3.000
2CH C6 C1 C2 120.000 3.000
2CH O C1 C2 120.000 3.000
2CH C1 O H 109.470 3.000
2CH C6 C5 H5 120.000 3.000
2CH C6 C5 C4 120.000 3.000
2CH H5 C5 C4 120.000 3.000
2CH C5 C4 H4 120.000 3.000
2CH C5 C4 C3 120.000 3.000
2CH H4 C4 C3 120.000 3.000
2CH C4 C3 H3 120.000 3.000
2CH C4 C3 C2 120.000 3.000
2CH H3 C3 C2 120.000 3.000
2CH C3 C2 H2 120.000 3.000
2CH C3 C2 C1 120.000 3.000
2CH H2 C2 C1 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
2CH CONST_1 CL8 C6 C1 O 0.000 0.000 0
2CH CONST_2 C6 C1 C2 C3 0.000 0.000 0
2CH var_1 C6 C1 O H -90.232 20.000 1
2CH CONST_3 CL8 C6 C5 C4 180.000 0.000 0
2CH CONST_4 C6 C5 C4 C3 0.000 0.000 0
2CH CONST_5 C5 C4 C3 C2 0.000 0.000 0
2CH CONST_6 C4 C3 C2 C1 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
2CH plan-1 C1 0.020
2CH plan-1 C2 0.020
2CH plan-1 C6 0.020
2CH plan-1 O 0.020
2CH plan-1 C3 0.020
2CH plan-1 C4 0.020
2CH plan-1 C5 0.020
2CH plan-1 H2 0.020
2CH plan-1 H3 0.020
2CH plan-1 H4 0.020
2CH plan-1 H5 0.020
2CH plan-1 CL8 0.020
# ------------------------------------------------------
|
