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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
WW2 WW2 'cyclohexyl (S)-methylphosphonofluori' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WW2
#
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
WW2 O1 O O 0.000 0.000 0.000 0.000
WW2 P1 P P 0.000 -0.755 0.902 -0.897
WW2 F1 F F 0.000 -0.895 2.406 -0.183
WW2 C7 C CH3 0.000 0.128 1.062 -2.484
WW2 H7B H H 0.000 -0.411 1.708 -3.127
WW2 H7A H H 0.000 1.094 1.462 -2.314
WW2 H7 H H 0.000 0.217 0.109 -2.938
WW2 O2 O O2 0.000 -2.223 0.295 -1.158
WW2 C6 C CH1 0.000 -3.162 0.049 -0.109
WW2 H6 H H 0.000 -2.719 0.338 0.854
WW2 C1 C CH2 0.000 -3.518 -1.439 -0.081
WW2 H1A H H 0.000 -2.615 -2.026 0.094
WW2 H1 H H 0.000 -3.958 -1.726 -1.039
WW2 C5 C CH2 0.000 -4.428 0.873 -0.355
WW2 H5 H H 0.000 -4.868 0.587 -1.313
WW2 H5A H H 0.000 -4.173 1.935 -0.377
WW2 C4 C CH2 0.000 -5.433 0.611 0.768
WW2 H4 H H 0.000 -6.336 1.200 0.593
WW2 H4A H H 0.000 -4.992 0.899 1.725
WW2 C3 C CH2 0.000 -5.790 -0.877 0.796
WW2 H3 H H 0.000 -6.231 -1.164 -0.161
WW2 H3A H H 0.000 -6.509 -1.064 1.597
WW2 C2 C CH2 0.000 -4.525 -1.700 1.042
WW2 H2A H H 0.000 -4.780 -2.762 1.064
WW2 H2 H H 0.000 -4.085 -1.413 2.000
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
WW2 O1 n/a P1 START
WW2 P1 O1 O2 .
WW2 F1 P1 . .
WW2 C7 P1 H7 .
WW2 H7B C7 . .
WW2 H7A C7 . .
WW2 H7 C7 . .
WW2 O2 P1 C6 .
WW2 C6 O2 C5 .
WW2 H6 C6 . .
WW2 C1 C6 H1 .
WW2 H1A C1 . .
WW2 H1 C1 . .
WW2 C5 C6 C4 .
WW2 H5 C5 . .
WW2 H5A C5 . .
WW2 C4 C5 C3 .
WW2 H4 C4 . .
WW2 H4A C4 . .
WW2 C3 C4 C2 .
WW2 H3 C3 . .
WW2 H3A C3 . .
WW2 C2 C3 H2 .
WW2 H2A C2 . .
WW2 H2 C2 . END
WW2 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
WW2 C1 C2 single 1.524 0.020
WW2 C1 C6 single 1.524 0.020
WW2 H1 C1 single 1.092 0.020
WW2 H1A C1 single 1.092 0.020
WW2 F1 P1 single 1.700 0.020
WW2 P1 O1 double 1.480 0.020
WW2 O2 P1 single 1.610 0.020
WW2 C7 P1 single 1.812 0.020
WW2 C2 C3 single 1.524 0.020
WW2 H2 C2 single 1.092 0.020
WW2 H2A C2 single 1.092 0.020
WW2 C6 O2 single 1.426 0.020
WW2 C3 C4 single 1.524 0.020
WW2 H3 C3 single 1.092 0.020
WW2 H3A C3 single 1.092 0.020
WW2 C4 C5 single 1.524 0.020
WW2 H4 C4 single 1.092 0.020
WW2 H4A C4 single 1.092 0.020
WW2 C5 C6 single 1.524 0.020
WW2 H5 C5 single 1.092 0.020
WW2 H5A C5 single 1.092 0.020
WW2 H6 C6 single 1.099 0.020
WW2 H7 C7 single 1.059 0.020
WW2 H7A C7 single 1.059 0.020
WW2 H7B C7 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
WW2 O1 P1 F1 109.500 3.000
WW2 O1 P1 C7 109.500 3.000
WW2 O1 P1 O2 109.500 3.000
WW2 F1 P1 C7 109.500 3.000
WW2 F1 P1 O2 109.500 3.000
WW2 C7 P1 O2 109.500 3.000
WW2 P1 C7 H7B 109.500 3.000
WW2 P1 C7 H7A 109.500 3.000
WW2 P1 C7 H7 109.500 3.000
WW2 H7B C7 H7A 109.470 3.000
WW2 H7B C7 H7 109.470 3.000
WW2 H7A C7 H7 109.470 3.000
WW2 P1 O2 C6 120.500 3.000
WW2 O2 C6 H6 109.470 3.000
WW2 O2 C6 C1 109.470 3.000
WW2 O2 C6 C5 109.470 3.000
WW2 H6 C6 C1 108.340 3.000
WW2 H6 C6 C5 108.340 3.000
WW2 C1 C6 C5 109.470 3.000
WW2 C6 C1 H1A 109.470 3.000
WW2 C6 C1 H1 109.470 3.000
WW2 C6 C1 C2 111.000 3.000
WW2 H1A C1 H1 107.900 3.000
WW2 H1A C1 C2 109.470 3.000
WW2 H1 C1 C2 109.470 3.000
WW2 C6 C5 H5 109.470 3.000
WW2 C6 C5 H5A 109.470 3.000
WW2 C6 C5 C4 111.000 3.000
WW2 H5 C5 H5A 107.900 3.000
WW2 H5 C5 C4 109.470 3.000
WW2 H5A C5 C4 109.470 3.000
WW2 C5 C4 H4 109.470 3.000
WW2 C5 C4 H4A 109.470 3.000
WW2 C5 C4 C3 111.000 3.000
WW2 H4 C4 H4A 107.900 3.000
WW2 H4 C4 C3 109.470 3.000
WW2 H4A C4 C3 109.470 3.000
WW2 C4 C3 H3 109.470 3.000
WW2 C4 C3 H3A 109.470 3.000
WW2 C4 C3 C2 111.000 3.000
WW2 H3 C3 H3A 107.900 3.000
WW2 H3 C3 C2 109.470 3.000
WW2 H3A C3 C2 109.470 3.000
WW2 C3 C2 H2A 109.470 3.000
WW2 C3 C2 H2 109.470 3.000
WW2 C3 C2 C1 111.000 3.000
WW2 H2A C2 H2 107.900 3.000
WW2 H2A C2 C1 109.470 3.000
WW2 H2 C2 C1 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
WW2 var_1 O1 P1 C7 H7 60.026 20.000 1
WW2 var_2 O1 P1 O2 C6 59.967 20.000 1
WW2 var_3 P1 O2 C6 C5 120.005 20.000 1
WW2 var_4 O2 C6 C1 C2 180.000 20.000 3
WW2 var_5 C6 C1 C2 C3 60.000 20.000 3
WW2 var_6 O2 C6 C5 C4 180.000 20.000 3
WW2 var_7 C6 C5 C4 C3 -60.000 20.000 3
WW2 var_8 C5 C4 C3 C2 60.000 20.000 3
WW2 var_9 C4 C3 C2 C1 -60.000 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
WW2 chir_01 C6 C1 O2 C5 negativ
# ------------------------------------------------------
|
