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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
HCT HCT '(2R)-butane-1,2,4-tricarboxylic acid' non-polymer 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCT
#
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
HCT O6 O OC -0.500 0.000 0.000 0.000
HCT C7 C C 0.000 -1.154 0.321 -0.360
HCT O5 O OC -0.500 -1.501 1.523 -0.349
HCT C3 C CH1 0.000 -2.127 -0.740 -0.806
HCT H3 H H 0.000 -2.434 -0.544 -1.843
HCT C2 C CH2 0.000 -1.457 -2.113 -0.724
HCT H2 H H 0.000 -2.188 -2.889 -0.961
HCT H2A H H 0.000 -1.074 -2.271 0.286
HCT C1 C C 0.000 -0.318 -2.176 -1.710
HCT O2 O OC -0.500 0.372 -3.216 -1.805
HCT O1 O OC -0.500 -0.060 -1.187 -2.432
HCT C4 C CH2 0.000 -3.357 -0.720 0.103
HCT H4 H H 0.000 -3.042 -0.828 1.143
HCT H4A H H 0.000 -4.020 -1.545 -0.163
HCT C5 C CH2 0.000 -4.098 0.609 -0.072
HCT H5 H H 0.000 -4.411 0.715 -1.113
HCT H5A H H 0.000 -3.433 1.433 0.193
HCT C6 C C 0.000 -5.310 0.629 0.824
HCT O3 O OC -0.500 -5.564 -0.354 1.554
HCT O4 O OC -0.500 -6.061 1.629 0.836
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
HCT O6 n/a C7 START
HCT C7 O6 C3 .
HCT O5 C7 . .
HCT C3 C7 C4 .
HCT H3 C3 . .
HCT C2 C3 C1 .
HCT H2 C2 . .
HCT H2A C2 . .
HCT C1 C2 O1 .
HCT O2 C1 . .
HCT O1 C1 . .
HCT C4 C3 C5 .
HCT H4 C4 . .
HCT H4A C4 . .
HCT C5 C4 C6 .
HCT H5 C5 . .
HCT H5A C5 . .
HCT C6 C5 O4 .
HCT O3 C6 . .
HCT O4 C6 . 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
HCT C1 C2 single 1.510 0.020
HCT O1 C1 deloc 1.250 0.020
HCT O2 C1 deloc 1.250 0.020
HCT C2 C3 single 1.524 0.020
HCT C4 C3 single 1.524 0.020
HCT C3 C7 single 1.500 0.020
HCT C5 C4 single 1.524 0.020
HCT C6 C5 single 1.510 0.020
HCT O3 C6 deloc 1.250 0.020
HCT O4 C6 deloc 1.250 0.020
HCT O5 C7 deloc 1.250 0.020
HCT C7 O6 deloc 1.250 0.020
HCT H2 C2 single 1.092 0.020
HCT H2A C2 single 1.092 0.020
HCT H3 C3 single 1.099 0.020
HCT H4 C4 single 1.092 0.020
HCT H4A C4 single 1.092 0.020
HCT H5 C5 single 1.092 0.020
HCT H5A C5 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
HCT O6 C7 O5 123.000 3.000
HCT O6 C7 C3 118.500 3.000
HCT O5 C7 C3 118.500 3.000
HCT C7 C3 H3 108.810 3.000
HCT C7 C3 C2 109.470 3.000
HCT C7 C3 C4 109.470 3.000
HCT H3 C3 C2 108.340 3.000
HCT H3 C3 C4 108.340 3.000
HCT C2 C3 C4 109.470 3.000
HCT C3 C2 H2 109.470 3.000
HCT C3 C2 H2A 109.470 3.000
HCT C3 C2 C1 109.470 3.000
HCT H2 C2 H2A 107.900 3.000
HCT H2 C2 C1 109.470 3.000
HCT H2A C2 C1 109.470 3.000
HCT C2 C1 O2 118.500 3.000
HCT C2 C1 O1 118.500 3.000
HCT O2 C1 O1 123.000 3.000
HCT C3 C4 H4 109.470 3.000
HCT C3 C4 H4A 109.470 3.000
HCT C3 C4 C5 111.000 3.000
HCT H4 C4 H4A 107.900 3.000
HCT H4 C4 C5 109.470 3.000
HCT H4A C4 C5 109.470 3.000
HCT C4 C5 H5 109.470 3.000
HCT C4 C5 H5A 109.470 3.000
HCT C4 C5 C6 109.470 3.000
HCT H5 C5 H5A 107.900 3.000
HCT H5 C5 C6 109.470 3.000
HCT H5A C5 C6 109.470 3.000
HCT C5 C6 O3 118.500 3.000
HCT C5 C6 O4 118.500 3.000
HCT O3 C6 O4 123.000 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
HCT var_1 O6 C7 C3 C4 119.992 20.000 3
HCT var_2 C7 C3 C2 C1 -65.015 20.000 3
HCT var_3 C3 C2 C1 O1 -0.022 20.000 3
HCT var_4 C7 C3 C4 C5 64.990 20.000 3
HCT var_5 C3 C4 C5 C6 -179.991 20.000 3
HCT var_6 C4 C5 C6 O4 -179.969 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
HCT chir_01 C3 C2 C4 C7 negativ
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
HCT plan-1 C1 0.020
HCT plan-1 C2 0.020
HCT plan-1 O1 0.020
HCT plan-1 O2 0.020
HCT plan-2 C6 0.020
HCT plan-2 C5 0.020
HCT plan-2 O3 0.020
HCT plan-2 O4 0.020
HCT plan-3 C7 0.020
HCT plan-3 C3 0.020
HCT plan-3 O5 0.020
HCT plan-3 O6 0.020
# ------------------------------------------------------
|
