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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
3PA 3PA '3-CYCLOPENTYL-PROPIONIC ACID ' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PA
#
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
3PA O10 O OC -0.500 0.000 0.000 0.000
3PA C8A C C 0.000 -0.955 -0.084 -0.804
3PA O9A O OC -0.500 -0.772 -0.570 -1.942
3PA C7A C CH2 0.000 -2.325 0.396 -0.403
3PA H17 H H 0.000 -2.279 1.460 -0.158
3PA H27 H H 0.000 -2.664 -0.163 0.472
3PA C6A C CH2 0.000 -3.302 0.180 -1.559
3PA H16 H H 0.000 -3.346 -0.884 -1.803
3PA H26 H H 0.000 -2.961 0.738 -2.433
3PA C3A C CH1 0.000 -4.692 0.669 -1.150
3PA HC3 H H 0.000 -4.652 1.733 -0.878
3PA C2A C CH2 0.000 -5.686 0.457 -2.306
3PA H22 H H 0.000 -5.191 0.003 -3.166
3PA H12 H H 0.000 -6.140 1.404 -2.606
3PA C4A C CH2 0.000 -5.216 -0.161 0.038
3PA H14 H H 0.000 -5.070 0.351 0.991
3PA H24 H H 0.000 -4.753 -1.149 0.083
3PA C5A C CH2 0.000 -6.732 -0.312 -0.242
3PA H15 H H 0.000 -7.302 0.577 0.038
3PA H25 H H 0.000 -7.165 -1.189 0.244
3PA C1A C CH2 0.000 -6.780 -0.494 -1.779
3PA H21 H H 0.000 -7.747 -0.206 -2.196
3PA H11 H H 0.000 -6.547 -1.519 -2.077
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
3PA O10 n/a C8A START
3PA C8A O10 C7A .
3PA O9A C8A . .
3PA C7A C8A C6A .
3PA H17 C7A . .
3PA H27 C7A . .
3PA C6A C7A C3A .
3PA H16 C6A . .
3PA H26 C6A . .
3PA C3A C6A C4A .
3PA HC3 C3A . .
3PA C2A C3A H12 .
3PA H22 C2A . .
3PA H12 C2A . .
3PA C4A C3A C5A .
3PA H14 C4A . .
3PA H24 C4A . .
3PA C5A C4A C1A .
3PA H15 C5A . .
3PA H25 C5A . .
3PA C1A C5A H11 .
3PA H21 C1A . .
3PA H11 C1A . END
3PA C1A C2A . 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
3PA C1A C2A single 1.524 0.020
3PA C1A C5A single 1.524 0.020
3PA H11 C1A single 1.092 0.020
3PA H21 C1A single 1.092 0.020
3PA C2A C3A single 1.524 0.020
3PA H12 C2A single 1.092 0.020
3PA H22 C2A single 1.092 0.020
3PA C4A C3A single 1.524 0.020
3PA C3A C6A single 1.524 0.020
3PA HC3 C3A single 1.099 0.020
3PA C5A C4A single 1.524 0.020
3PA H14 C4A single 1.092 0.020
3PA H24 C4A single 1.092 0.020
3PA H15 C5A single 1.092 0.020
3PA H25 C5A single 1.092 0.020
3PA C6A C7A single 1.524 0.020
3PA H16 C6A single 1.092 0.020
3PA H26 C6A single 1.092 0.020
3PA C7A C8A single 1.510 0.020
3PA H17 C7A single 1.092 0.020
3PA H27 C7A single 1.092 0.020
3PA O9A C8A deloc 1.250 0.020
3PA C8A O10 deloc 1.250 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
3PA O10 C8A O9A 123.000 3.000
3PA O10 C8A C7A 118.500 3.000
3PA O9A C8A C7A 118.500 3.000
3PA C8A C7A H17 109.470 3.000
3PA C8A C7A H27 109.470 3.000
3PA C8A C7A C6A 109.470 3.000
3PA H17 C7A H27 107.900 3.000
3PA H17 C7A C6A 109.470 3.000
3PA H27 C7A C6A 109.470 3.000
3PA C7A C6A H16 109.470 3.000
3PA C7A C6A H26 109.470 3.000
3PA C7A C6A C3A 111.000 3.000
3PA H16 C6A H26 107.900 3.000
3PA H16 C6A C3A 109.470 3.000
3PA H26 C6A C3A 109.470 3.000
3PA C6A C3A HC3 108.340 3.000
3PA C6A C3A C2A 109.470 3.000
3PA C6A C3A C4A 109.470 3.000
3PA HC3 C3A C2A 108.340 3.000
3PA HC3 C3A C4A 108.340 3.000
3PA C2A C3A C4A 109.470 3.000
3PA C3A C2A H22 109.470 3.000
3PA C3A C2A H12 109.470 3.000
3PA C3A C2A C1A 111.000 3.000
3PA H22 C2A H12 107.900 3.000
3PA H22 C2A C1A 109.470 3.000
3PA H12 C2A C1A 109.470 3.000
3PA C3A C4A H14 109.470 3.000
3PA C3A C4A H24 109.470 3.000
3PA C3A C4A C5A 111.000 3.000
3PA H14 C4A H24 107.900 3.000
3PA H14 C4A C5A 109.470 3.000
3PA H24 C4A C5A 109.470 3.000
3PA C4A C5A H15 109.470 3.000
3PA C4A C5A H25 109.470 3.000
3PA C4A C5A C1A 111.000 3.000
3PA H15 C5A H25 107.900 3.000
3PA H15 C5A C1A 109.470 3.000
3PA H25 C5A C1A 109.470 3.000
3PA C5A C1A H21 109.470 3.000
3PA C5A C1A H11 109.470 3.000
3PA C5A C1A C2A 111.000 3.000
3PA H21 C1A H11 107.900 3.000
3PA H21 C1A C2A 109.470 3.000
3PA H11 C1A C2A 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
3PA var_1 O10 C8A C7A C6A -179.960 20.000 3
3PA var_2 C8A C7A C6A C3A -179.982 20.000 3
3PA var_3 C7A C6A C3A C4A -62.887 20.000 3
3PA var_4 C6A C3A C2A C1A 120.000 20.000 3
3PA var_5 C6A C3A C4A C5A -150.000 20.000 3
3PA var_6 C3A C4A C5A C1A 30.000 20.000 3
3PA var_7 C4A C5A C1A C2A -30.000 20.000 3
3PA var_8 C5A C1A C2A C3A 30.000 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
3PA chir_01 C3A C2A C4A C6A 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
3PA plan-1 C8A 0.020
3PA plan-1 C7A 0.000
3PA plan-1 O9A 0.000
3PA plan-1 O10 0.000
# ------------------------------------------------------
|
