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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
UN1 UN1 '2-AMINOHEXANEDIOIC ACID ' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UN1
#
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
UN1 "O5'" O OC -0.500 0.000 0.000 0.000
UN1 C3 C C 0.000 -0.698 -0.608 -0.842
UN1 O58 O OC -0.500 -0.376 -1.760 -1.206
UN1 C4 C CH1 0.000 -1.927 0.049 -1.416
UN1 H4 H H 0.000 -1.783 1.138 -1.439
UN1 N4 N NH2 0.000 -2.151 -0.443 -2.782
UN1 H4N2 H H 0.000 -2.155 0.202 -3.564
UN1 H4N1 H H 0.000 -2.303 -1.430 -2.952
UN1 C5 C CH2 0.000 -3.139 -0.287 -0.548
UN1 H5C1 H H 0.000 -2.971 0.079 0.468
UN1 H5C2 H H 0.000 -3.281 -1.369 -0.525
UN1 C6 C CH2 0.000 -4.385 0.379 -1.131
UN1 H6C1 H H 0.000 -4.551 0.014 -2.146
UN1 H6C2 H H 0.000 -4.241 1.462 -1.154
UN1 C1 C CH2 0.000 -5.599 0.043 -0.262
UN1 H1C1 H H 0.000 -5.431 0.408 0.753
UN1 H1C2 H H 0.000 -5.740 -1.040 -0.239
UN1 "C1'" C C 0.000 -6.827 0.699 -0.838
UN1 "O1'" O OC -0.500 -6.738 1.392 -1.875
UN1 "O2'" O OC -0.500 -7.936 0.552 -0.277
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
UN1 "O5'" n/a C3 START
UN1 C3 "O5'" C4 .
UN1 O58 C3 . .
UN1 C4 C3 C5 .
UN1 H4 C4 . .
UN1 N4 C4 H4N1 .
UN1 H4N2 N4 . .
UN1 H4N1 N4 . .
UN1 C5 C4 C6 .
UN1 H5C1 C5 . .
UN1 H5C2 C5 . .
UN1 C6 C5 C1 .
UN1 H6C1 C6 . .
UN1 H6C2 C6 . .
UN1 C1 C6 "C1'" .
UN1 H1C1 C1 . .
UN1 H1C2 C1 . .
UN1 "C1'" C1 "O2'" .
UN1 "O1'" "C1'" . .
UN1 "O2'" "C1'" . 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
UN1 "O1'" "C1'" deloc 1.250 0.020
UN1 "O2'" "C1'" deloc 1.250 0.020
UN1 "C1'" C1 single 1.510 0.020
UN1 O58 C3 deloc 1.250 0.020
UN1 C1 C6 single 1.524 0.020
UN1 H1C1 C1 single 1.092 0.020
UN1 H1C2 C1 single 1.092 0.020
UN1 C4 C3 single 1.500 0.020
UN1 C3 "O5'" deloc 1.250 0.020
UN1 C5 C4 single 1.524 0.020
UN1 N4 C4 single 1.450 0.020
UN1 H4 C4 single 1.099 0.020
UN1 C6 C5 single 1.524 0.020
UN1 H5C1 C5 single 1.092 0.020
UN1 H5C2 C5 single 1.092 0.020
UN1 H6C1 C6 single 1.092 0.020
UN1 H6C2 C6 single 1.092 0.020
UN1 H4N1 N4 single 1.010 0.020
UN1 H4N2 N4 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
UN1 "O5'" C3 O58 123.000 3.000
UN1 "O5'" C3 C4 118.500 3.000
UN1 O58 C3 C4 118.500 3.000
UN1 C3 C4 H4 108.810 3.000
UN1 C3 C4 N4 109.470 3.000
UN1 C3 C4 C5 109.470 3.000
UN1 H4 C4 N4 109.470 3.000
UN1 H4 C4 C5 108.340 3.000
UN1 N4 C4 C5 109.470 3.000
UN1 C4 N4 H4N2 120.000 3.000
UN1 C4 N4 H4N1 120.000 3.000
UN1 H4N2 N4 H4N1 120.000 3.000
UN1 C4 C5 H5C1 109.470 3.000
UN1 C4 C5 H5C2 109.470 3.000
UN1 C4 C5 C6 111.000 3.000
UN1 H5C1 C5 H5C2 107.900 3.000
UN1 H5C1 C5 C6 109.470 3.000
UN1 H5C2 C5 C6 109.470 3.000
UN1 C5 C6 H6C1 109.470 3.000
UN1 C5 C6 H6C2 109.470 3.000
UN1 C5 C6 C1 111.000 3.000
UN1 H6C1 C6 H6C2 107.900 3.000
UN1 H6C1 C6 C1 109.470 3.000
UN1 H6C2 C6 C1 109.470 3.000
UN1 C6 C1 H1C1 109.470 3.000
UN1 C6 C1 H1C2 109.470 3.000
UN1 C6 C1 "C1'" 109.470 3.000
UN1 H1C1 C1 H1C2 107.900 3.000
UN1 H1C1 C1 "C1'" 109.470 3.000
UN1 H1C2 C1 "C1'" 109.470 3.000
UN1 C1 "C1'" "O1'" 118.500 3.000
UN1 C1 "C1'" "O2'" 118.500 3.000
UN1 "O1'" "C1'" "O2'" 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
UN1 var_1 "O5'" C3 C4 C5 -89.973 20.000 3
UN1 var_2 C3 C4 N4 H4N1 60.061 20.000 1
UN1 var_3 C3 C4 C5 C6 179.991 20.000 3
UN1 var_4 C4 C5 C6 C1 179.967 20.000 3
UN1 var_5 C5 C6 C1 "C1'" -179.969 20.000 3
UN1 var_6 C6 C1 "C1'" "O2'" -179.976 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
UN1 chir_01 C4 C3 C5 N4 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
UN1 plan-1 "C1'" 0.020
UN1 plan-1 "O1'" 0.020
UN1 plan-1 "O2'" 0.020
UN1 plan-1 C1 0.020
UN1 plan-2 C3 0.020
UN1 plan-2 O58 0.020
UN1 plan-2 C4 0.020
UN1 plan-2 "O5'" 0.020
UN1 plan-3 N4 0.020
UN1 plan-3 C4 0.020
UN1 plan-3 H4N1 0.020
UN1 plan-3 H4N2 0.020
# ------------------------------------------------------
|
