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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
ATJ ATJ 'ETHYL HYDROGEN PHOSPHONATE ' non-polymer 13 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATJ
#
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
ATJ O1 O O 0.000 0.000 0.000 0.000
ATJ P P P 0.000 -0.969 -0.430 1.070
ATJ HP1 H H 0.000 -0.327 -0.554 2.289
ATJ OA1 O OH1 0.000 -1.724 -1.814 0.674
ATJ H1A1 H H 0.000 -1.545 -2.242 -0.177
ATJ O2B O O2 0.000 -2.235 0.583 1.189
ATJ C2B C CH2 0.000 -2.027 1.850 1.790
ATJ H2B1 H H 0.000 -1.278 2.407 1.223
ATJ H2B2 H H 0.000 -1.681 1.717 2.817
ATJ C1B C CH3 0.000 -3.334 2.615 1.791
ATJ H1B3 H H 0.000 -3.670 2.744 0.795
ATJ H1B2 H H 0.000 -4.060 2.074 2.341
ATJ H1B1 H H 0.000 -3.188 3.563 2.240
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
ATJ O1 n/a P START
ATJ P O1 O2B .
ATJ HP1 P . .
ATJ OA1 P H1A1 .
ATJ H1A1 OA1 . .
ATJ O2B P C2B .
ATJ C2B O2B C1B .
ATJ H2B1 C2B . .
ATJ H2B2 C2B . .
ATJ C1B C2B H1B1 .
ATJ H1B3 C1B . .
ATJ H1B2 C1B . .
ATJ H1B1 C1B . 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
ATJ OA1 P single 1.610 0.020
ATJ P O1 double 1.480 0.020
ATJ O2B P single 1.610 0.020
ATJ H1A1 OA1 single 0.967 0.020
ATJ C2B O2B single 1.426 0.020
ATJ C1B C2B single 1.513 0.020
ATJ H2B1 C2B single 1.092 0.020
ATJ H2B2 C2B single 1.092 0.020
ATJ H1B1 C1B single 1.059 0.020
ATJ H1B2 C1B single 1.059 0.020
ATJ H1B3 C1B single 1.059 0.020
ATJ HP1 P single 1.383 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
ATJ O1 P HP1 109.500 3.000
ATJ O1 P OA1 109.500 3.000
ATJ O1 P O2B 109.500 3.000
ATJ HP1 P OA1 109.500 3.000
ATJ HP1 P O2B 109.500 3.000
ATJ OA1 P O2B 109.500 3.000
ATJ P OA1 H1A1 120.000 3.000
ATJ P O2B C2B 120.500 3.000
ATJ O2B C2B H2B1 109.470 3.000
ATJ O2B C2B H2B2 109.470 3.000
ATJ O2B C2B C1B 109.470 3.000
ATJ H2B1 C2B H2B2 107.900 3.000
ATJ H2B1 C2B C1B 109.470 3.000
ATJ H2B2 C2B C1B 109.470 3.000
ATJ C2B C1B H1B3 109.470 3.000
ATJ C2B C1B H1B2 109.470 3.000
ATJ C2B C1B H1B1 109.470 3.000
ATJ H1B3 C1B H1B2 109.470 3.000
ATJ H1B3 C1B H1B1 109.470 3.000
ATJ H1B2 C1B H1B1 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
ATJ var_1 O1 P OA1 H1A1 -1.855 20.000 1
ATJ var_2 O1 P O2B C2B -73.938 20.000 1
ATJ var_3 P O2B C2B C1B -179.997 20.000 1
ATJ var_4 O2B C2B C1B H1B1 179.990 20.000 3
# ------------------------------------------------------
|
