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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
CHM CHM '1,3-DICHLORO-PROPAN-2-ONE ' non-polymer 10 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHM
#
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
CHM CL3 CL CL 0.000 0.000 0.000 0.000
CHM C3 C CH2 0.000 -1.732 0.000 0.497
CHM H31 H H 0.000 -1.938 0.891 1.093
CHM H32 H H 0.000 -1.938 -0.891 1.093
CHM C2 C C 0.000 -2.607 0.000 -0.729
CHM O O O 0.000 -2.107 0.000 -1.827
CHM C1 C CH2 0.000 -4.107 0.000 -0.584
CHM H12 H H 0.000 -4.419 0.891 -0.036
CHM H11 H H 0.000 -4.419 -0.891 -0.036
CHM CL1 CL CL 0.000 -4.869 0.000 -2.217
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
CHM CL3 n/a C3 START
CHM C3 CL3 C2 .
CHM H31 C3 . .
CHM H32 C3 . .
CHM C2 C3 C1 .
CHM O C2 . .
CHM C1 C2 CL1 .
CHM H12 C1 . .
CHM H11 C1 . .
CHM CL1 C1 . 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
CHM C1 C2 single 1.510 0.020
CHM CL1 C1 single 1.790 0.020
CHM H11 C1 single 1.092 0.020
CHM H12 C1 single 1.092 0.020
CHM C2 C3 single 1.510 0.020
CHM O C2 double 1.220 0.020
CHM C3 CL3 single 1.790 0.020
CHM H31 C3 single 1.092 0.020
CHM H32 C3 single 1.092 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
CHM CL3 C3 H31 109.500 3.000
CHM CL3 C3 H32 109.500 3.000
CHM CL3 C3 C2 109.500 3.000
CHM H31 C3 H32 107.900 3.000
CHM H31 C3 C2 109.470 3.000
CHM H32 C3 C2 109.470 3.000
CHM C3 C2 O 120.500 3.000
CHM C3 C2 C1 120.000 3.000
CHM O C2 C1 120.500 3.000
CHM C2 C1 H12 109.470 3.000
CHM C2 C1 H11 109.470 3.000
CHM C2 C1 CL1 109.500 3.000
CHM H12 C1 H11 107.900 3.000
CHM H12 C1 CL1 109.500 3.000
CHM H11 C1 CL1 109.500 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
CHM var_1 CL3 C3 C2 C1 180.000 20.000 3
CHM var_2 C3 C2 C1 CL1 180.000 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
CHM plan-1 C2 0.020
CHM plan-1 C1 0.000
CHM plan-1 C3 0.000
CHM plan-1 O 0.000
# ------------------------------------------------------
|
