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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
D2P D2P '(2S)-2,3-DICHLOROPROPAN-1-OL ' non-polymer 12 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D2P
#
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
D2P CL1 CL CL 0.000 0.000 0.000 0.000
D2P C3 C CH1 0.000 -1.193 1.292 0.401
D2P H3 H H 0.000 -1.417 1.263 1.476
D2P C4 C CH2 0.000 -2.480 1.062 -0.393
D2P H4C2 H H 0.000 -2.257 1.092 -1.462
D2P H4C1 H H 0.000 -3.201 1.845 -0.151
D2P CL5 CL CL 0.000 -3.170 -0.548 0.033
D2P C2 C CH2 0.000 -0.606 2.658 0.039
D2P H2C1 H H 0.000 -0.301 2.656 -1.010
D2P H2C2 H H 0.000 0.262 2.860 0.669
D2P O1 O OH1 0.000 -1.594 3.670 0.247
D2P H1 H H 0.000 -1.224 4.533 0.018
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
D2P CL1 n/a C3 START
D2P C3 CL1 C2 .
D2P H3 C3 . .
D2P C4 C3 CL5 .
D2P H4C2 C4 . .
D2P H4C1 C4 . .
D2P CL5 C4 . .
D2P C2 C3 O1 .
D2P H2C1 C2 . .
D2P H2C2 C2 . .
D2P O1 C2 H1 .
D2P H1 O1 . 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
D2P O1 C2 single 1.432 0.020
D2P H1 O1 single 0.967 0.020
D2P C2 C3 single 1.524 0.020
D2P H2C1 C2 single 1.092 0.020
D2P H2C2 C2 single 1.092 0.020
D2P C4 C3 single 1.524 0.020
D2P C3 CL1 single 1.790 0.020
D2P H3 C3 single 1.099 0.020
D2P CL5 C4 single 1.790 0.020
D2P H4C1 C4 single 1.092 0.020
D2P H4C2 C4 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
D2P CL1 C3 H3 109.470 3.000
D2P CL1 C3 C4 109.500 3.000
D2P CL1 C3 C2 109.500 3.000
D2P H3 C3 C4 108.340 3.000
D2P H3 C3 C2 108.340 3.000
D2P C4 C3 C2 109.470 3.000
D2P C3 C4 H4C2 109.470 3.000
D2P C3 C4 H4C1 109.470 3.000
D2P C3 C4 CL5 109.500 3.000
D2P H4C2 C4 H4C1 107.900 3.000
D2P H4C2 C4 CL5 109.500 3.000
D2P H4C1 C4 CL5 109.500 3.000
D2P C3 C2 H2C1 109.470 3.000
D2P C3 C2 H2C2 109.470 3.000
D2P C3 C2 O1 109.470 3.000
D2P H2C1 C2 H2C2 107.900 3.000
D2P H2C1 C2 O1 109.470 3.000
D2P H2C2 C2 O1 109.470 3.000
D2P C2 O1 H1 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
D2P var_1 CL1 C3 C4 CL5 59.982 20.000 3
D2P var_2 CL1 C3 C2 O1 175.008 20.000 3
D2P var_3 C3 C2 O1 H1 179.992 20.000 1
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
D2P chir_01 C3 C2 C4 CL1 negativ
# ------------------------------------------------------
|
