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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
AC5 AC5 '1-AMINOCYCLOPENTANECARBOXYLIC ACID ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AC5
#
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
AC5 OXT O OC -0.500 0.000 0.000 0.000
AC5 C C C 0.000 -1.241 0.005 0.155
AC5 O O OC -0.500 -1.730 -0.163 1.294
AC5 CA C CT 0.000 -2.149 0.214 -1.029
AC5 N N NH2 0.000 -1.483 1.041 -2.045
AC5 HN2 H H 0.000 -1.907 1.906 -2.353
AC5 H H H 0.000 -0.598 0.748 -2.438
AC5 CB2 C CH2 0.000 -2.577 -1.145 -1.634
AC5 HB21 H H 0.000 -2.775 -1.902 -0.872
AC5 HB22 H H 0.000 -1.853 -1.534 -2.353
AC5 CG2 C CH2 0.000 -3.895 -0.792 -2.367
AC5 HG21 H H 0.000 -4.539 -1.664 -2.495
AC5 HG22 H H 0.000 -3.711 -0.331 -3.340
AC5 CG1 C CH2 0.000 -4.584 0.226 -1.437
AC5 HG11 H H 0.000 -5.305 -0.271 -0.783
AC5 HG12 H H 0.000 -5.093 0.999 -2.016
AC5 CB1 C CH2 0.000 -3.474 0.866 -0.587
AC5 HB12 H H 0.000 -3.638 0.675 0.476
AC5 HB11 H H 0.000 -3.425 1.944 -0.758
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
AC5 OXT n/a C START
AC5 C OXT CA .
AC5 O C . .
AC5 CA C CB2 .
AC5 N CA H .
AC5 HN2 N . .
AC5 H N . .
AC5 CB2 CA CG2 .
AC5 HB21 CB2 . .
AC5 HB22 CB2 . .
AC5 CG2 CB2 CG1 .
AC5 HG21 CG2 . .
AC5 HG22 CG2 . .
AC5 CG1 CG2 CB1 .
AC5 HG11 CG1 . .
AC5 HG12 CG1 . .
AC5 CB1 CG1 HB11 .
AC5 HB12 CB1 . .
AC5 HB11 CB1 . END
AC5 CA CB1 . 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
AC5 N CA single 1.462 0.020
AC5 H N single 1.010 0.020
AC5 HN2 N single 1.010 0.020
AC5 O C deloc 1.250 0.020
AC5 CA C single 1.507 0.020
AC5 CA CB1 single 1.524 0.020
AC5 CB2 CA single 1.524 0.020
AC5 C OXT deloc 1.250 0.020
AC5 CB1 CG1 single 1.524 0.020
AC5 HB11 CB1 single 1.092 0.020
AC5 HB12 CB1 single 1.092 0.020
AC5 CG2 CB2 single 1.524 0.020
AC5 HB21 CB2 single 1.092 0.020
AC5 HB22 CB2 single 1.092 0.020
AC5 CG1 CG2 single 1.524 0.020
AC5 HG11 CG1 single 1.092 0.020
AC5 HG12 CG1 single 1.092 0.020
AC5 HG21 CG2 single 1.092 0.020
AC5 HG22 CG2 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
AC5 OXT C O 123.000 3.000
AC5 OXT C CA 118.500 3.000
AC5 O C CA 118.500 3.000
AC5 C CA N 109.500 3.000
AC5 C CA CB2 109.470 3.000
AC5 C CA CB1 109.470 3.000
AC5 N CA CB2 109.500 3.000
AC5 N CA CB1 109.500 3.000
AC5 CB2 CA CB1 111.000 3.000
AC5 CA N HN2 120.000 3.000
AC5 CA N H 120.000 3.000
AC5 HN2 N H 120.000 3.000
AC5 CA CB2 HB21 109.470 3.000
AC5 CA CB2 HB22 109.470 3.000
AC5 CA CB2 CG2 111.000 3.000
AC5 HB21 CB2 HB22 107.900 3.000
AC5 HB21 CB2 CG2 109.470 3.000
AC5 HB22 CB2 CG2 109.470 3.000
AC5 CB2 CG2 HG21 109.470 3.000
AC5 CB2 CG2 HG22 109.470 3.000
AC5 CB2 CG2 CG1 111.000 3.000
AC5 HG21 CG2 HG22 107.900 3.000
AC5 HG21 CG2 CG1 109.470 3.000
AC5 HG22 CG2 CG1 109.470 3.000
AC5 CG2 CG1 HG11 109.470 3.000
AC5 CG2 CG1 HG12 109.470 3.000
AC5 CG2 CG1 CB1 111.000 3.000
AC5 HG11 CG1 HG12 107.900 3.000
AC5 HG11 CG1 CB1 109.470 3.000
AC5 HG12 CG1 CB1 109.470 3.000
AC5 CG1 CB1 HB12 109.470 3.000
AC5 CG1 CB1 HB11 109.470 3.000
AC5 CG1 CB1 CA 111.000 3.000
AC5 HB12 CB1 HB11 107.900 3.000
AC5 HB12 CB1 CA 109.470 3.000
AC5 HB11 CB1 CA 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
AC5 var_1 OXT C CA CB2 93.274 20.000 1
AC5 var_2 C CA CB1 CG1 -150.000 20.000 1
AC5 var_3 C CA N H 57.436 20.000 1
AC5 var_4 C CA CB2 CG2 150.000 20.000 1
AC5 var_5 CA CB2 CG2 CG1 -30.000 20.000 3
AC5 var_6 CB2 CG2 CG1 CB1 30.000 20.000 3
AC5 var_7 CG2 CG1 CB1 CA 0.000 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
AC5 chir_01 CA N C CB1 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
AC5 plan-1 N 0.020
AC5 plan-1 CA 0.020
AC5 plan-1 H 0.020
AC5 plan-1 HN2 0.020
AC5 plan-2 C 0.020
AC5 plan-2 O 0.020
AC5 plan-2 CA 0.020
AC5 plan-2 OXT 0.020
# ------------------------------------------------------
|
