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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
TCX TCX 'ethylphosphoramidic acid ' non-polymer 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCX
#
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
TCX O2 O O 0.000 0.000 0.000 0.000
TCX P P P 0.000 -1.458 -0.058 0.247
TCX OXT O OH1 0.000 -2.040 -1.454 -0.304
TCX HXT H H 0.000 -1.953 -1.678 -1.241
TCX O3 O OH1 0.000 -2.181 1.163 -0.514
TCX H3 H H 0.000 -3.140 1.270 -0.455
TCX N N NH1 0.000 -1.752 0.058 1.900
TCX HN1 H H 0.000 -1.033 0.153 2.604
TCX C3 C CH2 0.000 -3.192 0.003 2.184
TCX H31C H H 0.000 -3.722 -0.362 1.302
TCX H32C H H 0.000 -3.551 1.003 2.435
TCX C4 C CH3 0.000 -3.444 -0.942 3.361
TCX H43C H H 0.000 -3.097 -1.914 3.118
TCX H42C H H 0.000 -2.929 -0.590 4.218
TCX H41C H H 0.000 -4.483 -0.983 3.569
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
TCX O2 n/a P START
TCX P O2 N .
TCX OXT P HXT .
TCX HXT OXT . .
TCX O3 P H3 .
TCX H3 O3 . .
TCX N P C3 .
TCX HN1 N . .
TCX C3 N C4 .
TCX H31C C3 . .
TCX H32C C3 . .
TCX C4 C3 H41C .
TCX H43C C4 . .
TCX H42C C4 . .
TCX H41C C4 . 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
TCX C4 C3 single 1.513 0.020
TCX C3 N single 1.450 0.020
TCX N P single 1.750 0.020
TCX O3 P single 1.610 0.020
TCX P O2 double 1.480 0.020
TCX OXT P single 1.610 0.020
TCX H41C C4 single 1.059 0.020
TCX H42C C4 single 1.059 0.020
TCX H43C C4 single 1.059 0.020
TCX H31C C3 single 1.092 0.020
TCX H32C C3 single 1.092 0.020
TCX HN1 N single 1.010 0.020
TCX H3 O3 single 0.967 0.020
TCX HXT OXT 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
TCX O2 P OXT 109.500 3.000
TCX O2 P O3 109.500 3.000
TCX O2 P N 109.500 3.000
TCX OXT P O3 109.500 3.000
TCX OXT P N 109.500 3.000
TCX O3 P N 109.500 3.000
TCX P OXT HXT 120.000 3.000
TCX P O3 H3 120.000 3.000
TCX P N HN1 120.000 3.000
TCX P N C3 120.000 3.000
TCX HN1 N C3 118.500 3.000
TCX N C3 H31C 109.470 3.000
TCX N C3 H32C 109.470 3.000
TCX N C3 C4 112.000 3.000
TCX H31C C3 H32C 107.900 3.000
TCX H31C C3 C4 109.470 3.000
TCX H32C C3 C4 109.470 3.000
TCX C3 C4 H43C 109.470 3.000
TCX C3 C4 H42C 109.470 3.000
TCX C3 C4 H41C 109.470 3.000
TCX H43C C4 H42C 109.470 3.000
TCX H43C C4 H41C 109.470 3.000
TCX H42C C4 H41C 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
TCX var_1 O2 P OXT HXT -60.043 20.000 1
TCX var_2 O2 P O3 H3 179.978 20.000 1
TCX var_3 O2 P N C3 -179.967 20.000 1
TCX var_4 P N C3 C4 134.967 20.000 3
TCX var_5 N C3 C4 H41C 179.943 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
TCX plan-1 N 0.020
TCX plan-1 C3 0.000
TCX plan-1 P 0.000
TCX plan-1 HN1 0.000
# ------------------------------------------------------
|
