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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
ACA ACA '6-AMINOHEXANOIC ACID ' non-polymer 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACA
#
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
ACA O2 O OC -0.500 0.000 0.000 0.000
ACA C1 C C 0.000 -1.243 -0.009 -0.137
ACA O1 O OC -0.500 -1.745 -0.025 -1.283
ACA C2 C CH2 0.000 -2.137 0.002 1.076
ACA H21 H H 0.000 -1.941 0.901 1.664
ACA H22 H H 0.000 -1.933 -0.882 1.684
ACA C3 C CH2 0.000 -3.600 -0.010 0.631
ACA H31 H H 0.000 -3.794 -0.909 0.042
ACA H32 H H 0.000 -3.802 0.873 0.022
ACA C4 C CH2 0.000 -4.507 0.000 1.862
ACA H41 H H 0.000 -4.311 0.900 2.449
ACA H42 H H 0.000 -4.301 -0.882 2.471
ACA C5 C CH2 0.000 -5.971 -0.013 1.419
ACA H51 H H 0.000 -6.164 -0.913 0.832
ACA H52 H H 0.000 -6.173 0.869 0.808
ACA C6 C CH2 0.000 -6.879 -0.002 2.650
ACA H61 H H 0.000 -6.683 0.898 3.237
ACA H62 H H 0.000 -6.674 -0.884 3.260
ACA N6 N NH2 0.000 -8.283 -0.015 2.225
ACA HN62 H H 0.000 -8.519 -0.029 1.240
ACA HN61 H H 0.000 -9.026 -0.010 2.914
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
ACA O2 n/a C1 START
ACA C1 O2 C2 .
ACA O1 C1 . .
ACA C2 C1 C3 .
ACA H21 C2 . .
ACA H22 C2 . .
ACA C3 C2 C4 .
ACA H31 C3 . .
ACA H32 C3 . .
ACA C4 C3 C5 .
ACA H41 C4 . .
ACA H42 C4 . .
ACA C5 C4 C6 .
ACA H51 C5 . .
ACA H52 C5 . .
ACA C6 C5 N6 .
ACA H61 C6 . .
ACA H62 C6 . .
ACA N6 C6 HN61 .
ACA HN62 N6 . .
ACA HN61 N6 . 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
ACA O1 C1 deloc 1.250 0.020
ACA C1 O2 deloc 1.250 0.020
ACA C2 C1 single 1.510 0.020
ACA C3 C2 single 1.524 0.020
ACA H21 C2 single 1.092 0.020
ACA H22 C2 single 1.092 0.020
ACA C4 C3 single 1.524 0.020
ACA H31 C3 single 1.092 0.020
ACA H32 C3 single 1.092 0.020
ACA C5 C4 single 1.524 0.020
ACA H41 C4 single 1.092 0.020
ACA H42 C4 single 1.092 0.020
ACA C6 C5 single 1.524 0.020
ACA H51 C5 single 1.092 0.020
ACA H52 C5 single 1.092 0.020
ACA N6 C6 single 1.450 0.020
ACA H61 C6 single 1.092 0.020
ACA H62 C6 single 1.092 0.020
ACA HN61 N6 single 1.010 0.020
ACA HN62 N6 single 1.010 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
ACA O2 C1 O1 123.000 3.000
ACA O2 C1 C2 118.500 3.000
ACA O1 C1 C2 118.500 3.000
ACA C1 C2 H21 109.470 3.000
ACA C1 C2 H22 109.470 3.000
ACA C1 C2 C3 109.470 3.000
ACA H21 C2 H22 107.900 3.000
ACA H21 C2 C3 109.470 3.000
ACA H22 C2 C3 109.470 3.000
ACA C2 C3 H31 109.470 3.000
ACA C2 C3 H32 109.470 3.000
ACA C2 C3 C4 111.000 3.000
ACA H31 C3 H32 107.900 3.000
ACA H31 C3 C4 109.470 3.000
ACA H32 C3 C4 109.470 3.000
ACA C3 C4 H41 109.470 3.000
ACA C3 C4 H42 109.470 3.000
ACA C3 C4 C5 111.000 3.000
ACA H41 C4 H42 107.900 3.000
ACA H41 C4 C5 109.470 3.000
ACA H42 C4 C5 109.470 3.000
ACA C4 C5 H51 109.470 3.000
ACA C4 C5 H52 109.470 3.000
ACA C4 C5 C6 111.000 3.000
ACA H51 C5 H52 107.900 3.000
ACA H51 C5 C6 109.470 3.000
ACA H52 C5 C6 109.470 3.000
ACA C5 C6 H61 109.470 3.000
ACA C5 C6 H62 109.470 3.000
ACA C5 C6 N6 109.470 3.000
ACA H61 C6 H62 107.900 3.000
ACA H61 C6 N6 109.470 3.000
ACA H62 C6 N6 109.470 3.000
ACA C6 N6 HN62 120.000 3.000
ACA C6 N6 HN61 120.000 3.000
ACA HN62 N6 HN61 120.000 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
ACA var_1 O2 C1 C2 C3 179.922 20.000 3
ACA var_2 C1 C2 C3 C4 179.996 20.000 3
ACA var_3 C2 C3 C4 C5 -179.920 20.000 3
ACA var_4 C3 C4 C5 C6 -179.960 20.000 3
ACA var_5 C4 C5 C6 N6 179.990 20.000 3
ACA var_6 C5 C6 N6 HN61 -179.999 20.000 1
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
ACA plan-1 C1 0.020
ACA plan-1 O1 0.020
ACA plan-1 O2 0.020
ACA plan-1 C2 0.020
ACA plan-2 N6 0.020
ACA plan-2 C6 0.020
ACA plan-2 HN61 0.020
ACA plan-2 HN62 0.020
# ------------------------------------------------------
|
