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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
HCA HCA '3-HYDROXY-3-CARBOXY-ADIPIC ACID ' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCA
#
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
HCA O6 O OC -0.500 0.000 0.000 0.000
HCA C7 C C 0.000 -1.158 0.422 0.217
HCA O5 O OC -0.500 -1.586 1.419 -0.406
HCA C3 C CT 0.000 -2.035 -0.270 1.226
HCA O7 O OH1 0.000 -3.299 0.392 1.292
HCA HO7 H H 0.000 -3.862 -0.054 1.940
HCA C2 C CH2 0.000 -1.365 -0.229 2.600
HCA H21 H H 0.000 -0.400 -0.737 2.549
HCA H22 H H 0.000 -2.002 -0.732 3.330
HCA C1 C C 0.000 -1.159 1.207 3.014
HCA O2 O OC -0.500 -0.621 1.469 4.113
HCA O1 O OC -0.500 -1.524 2.135 2.259
HCA C4 C CH2 0.000 -2.245 -1.726 0.805
HCA H41 H H 0.000 -2.881 -2.227 1.538
HCA H42 H H 0.000 -1.279 -2.232 0.755
HCA C5 C CH2 0.000 -2.917 -1.769 -0.568
HCA H51 H H 0.000 -2.280 -1.265 -1.299
HCA H52 H H 0.000 -3.882 -1.261 -0.516
HCA C6 C C 0.000 -3.123 -3.202 -0.983
HCA O3 O OC -0.500 -2.757 -4.130 -0.228
HCA O4 O OC -0.500 -3.661 -3.465 -2.082
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
HCA O6 n/a C7 START
HCA C7 O6 C3 .
HCA O5 C7 . .
HCA C3 C7 C4 .
HCA O7 C3 HO7 .
HCA HO7 O7 . .
HCA C2 C3 C1 .
HCA H21 C2 . .
HCA H22 C2 . .
HCA C1 C2 O1 .
HCA O2 C1 . .
HCA O1 C1 . .
HCA C4 C3 C5 .
HCA H41 C4 . .
HCA H42 C4 . .
HCA C5 C4 C6 .
HCA H51 C5 . .
HCA H52 C5 . .
HCA C6 C5 O4 .
HCA O3 C6 . .
HCA 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
HCA C1 C2 single 1.510 0.020
HCA O1 C1 deloc 1.250 0.020
HCA O2 C1 deloc 1.250 0.020
HCA C2 C3 single 1.524 0.020
HCA H21 C2 single 1.092 0.020
HCA H22 C2 single 1.092 0.020
HCA C4 C3 single 1.524 0.020
HCA C3 C7 single 1.507 0.020
HCA O7 C3 single 1.432 0.020
HCA C5 C4 single 1.524 0.020
HCA H41 C4 single 1.092 0.020
HCA H42 C4 single 1.092 0.020
HCA C6 C5 single 1.510 0.020
HCA H51 C5 single 1.092 0.020
HCA H52 C5 single 1.092 0.020
HCA O3 C6 deloc 1.250 0.020
HCA O4 C6 deloc 1.250 0.020
HCA O5 C7 deloc 1.250 0.020
HCA C7 O6 deloc 1.250 0.020
HCA HO7 O7 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
HCA O6 C7 O5 123.000 3.000
HCA O6 C7 C3 118.500 3.000
HCA O5 C7 C3 118.500 3.000
HCA C7 C3 C2 109.470 3.000
HCA C7 C3 O7 109.470 3.000
HCA C7 C3 C4 109.470 3.000
HCA C2 C3 O7 109.470 3.000
HCA C2 C3 C4 111.000 3.000
HCA O7 C3 C4 109.470 3.000
HCA C3 C2 H21 109.470 3.000
HCA C3 C2 H22 109.470 3.000
HCA C3 C2 C1 109.470 3.000
HCA H21 C2 H22 107.900 3.000
HCA H21 C2 C1 109.470 3.000
HCA H22 C2 C1 109.470 3.000
HCA C2 C1 O2 118.500 3.000
HCA C2 C1 O1 118.500 3.000
HCA O2 C1 O1 123.000 3.000
HCA C3 O7 HO7 109.470 3.000
HCA C3 C4 H41 109.470 3.000
HCA C3 C4 H42 109.470 3.000
HCA C3 C4 C5 111.000 3.000
HCA H41 C4 H42 107.900 3.000
HCA H41 C4 C5 109.470 3.000
HCA H42 C4 C5 109.470 3.000
HCA C4 C5 H51 109.470 3.000
HCA C4 C5 H52 109.470 3.000
HCA C4 C5 C6 109.470 3.000
HCA H51 C5 H52 107.900 3.000
HCA H51 C5 C6 109.470 3.000
HCA H52 C5 C6 109.470 3.000
HCA C5 C6 O3 118.500 3.000
HCA C5 C6 O4 118.500 3.000
HCA 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
HCA var_1 O6 C7 C3 C4 -59.987 20.000 1
HCA var_2 C7 C3 C2 C1 60.008 20.000 1
HCA var_3 C3 C2 C1 O1 -0.002 20.000 3
HCA var_4 C7 C3 O7 HO7 179.993 20.000 1
HCA var_5 C7 C3 C4 C5 -60.008 20.000 1
HCA var_6 C3 C4 C5 C6 179.969 20.000 3
HCA var_7 C4 C5 C6 O4 179.996 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
HCA chir_01 C3 C2 C4 C7 positiv
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
HCA plan-1 C1 0.020
HCA plan-1 C2 0.020
HCA plan-1 O1 0.020
HCA plan-1 O2 0.020
HCA plan-2 C6 0.020
HCA plan-2 C5 0.020
HCA plan-2 O3 0.020
HCA plan-2 O4 0.020
HCA plan-3 C7 0.020
HCA plan-3 C3 0.020
HCA plan-3 O5 0.020
HCA plan-3 O6 0.020
# ------------------------------------------------------
|
