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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
APP APP '1-ACETYL-2-CARBOXYPIPERIDINE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APP
#
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
APP O2 O OC -0.500 0.000 0.000 0.000
APP "C'" C C 0.000 -1.138 -0.482 -0.194
APP O1 O OC -0.500 -1.269 -1.705 -0.418
APP C2 C CH1 0.000 -2.352 0.410 -0.157
APP H2 H H 0.000 -2.058 1.415 0.179
APP C3 C CH2 0.000 -3.383 -0.168 0.808
APP H31 H H 0.000 -2.985 -0.144 1.825
APP H32 H H 0.000 -3.604 -1.201 0.529
APP C4 C CH2 0.000 -4.665 0.665 0.741
APP H41 H H 0.000 -4.438 1.701 1.001
APP H42 H H 0.000 -5.395 0.266 1.448
APP C5 C CH2 0.000 -5.240 0.607 -0.676
APP H51 H H 0.000 -6.167 1.182 -0.717
APP H52 H H 0.000 -5.445 -0.432 -0.944
APP C6 C CH2 0.000 -4.226 1.198 -1.658
APP H61 H H 0.000 -4.088 2.262 -1.451
APP H62 H H 0.000 -4.585 1.072 -2.681
APP N1 N N 0.000 -2.945 0.496 -1.497
APP C C C 0.000 -2.331 -0.062 -2.558
APP O O O 0.000 -1.225 -0.544 -2.433
APP CM C CH3 0.000 -3.016 -0.086 -3.900
APP HM3 H H 0.000 -3.927 -0.620 -3.823
APP HM2 H H 0.000 -3.215 0.906 -4.214
APP HM1 H H 0.000 -2.388 -0.560 -4.609
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
APP O2 n/a "C'" START
APP "C'" O2 C2 .
APP O1 "C'" . .
APP C2 "C'" C3 .
APP H2 C2 . .
APP C3 C2 C4 .
APP H31 C3 . .
APP H32 C3 . .
APP C4 C3 C5 .
APP H41 C4 . .
APP H42 C4 . .
APP C5 C4 C6 .
APP H51 C5 . .
APP H52 C5 . .
APP C6 C5 N1 .
APP H61 C6 . .
APP H62 C6 . .
APP N1 C6 C .
APP C N1 CM .
APP O C . .
APP CM C HM1 .
APP HM3 CM . .
APP HM2 CM . .
APP HM1 CM . END
APP N1 C2 . 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
APP C N1 single 1.330 0.020
APP N1 C2 single 1.455 0.020
APP N1 C6 single 1.455 0.020
APP O C double 1.220 0.020
APP CM C single 1.500 0.020
APP HM1 CM single 1.059 0.020
APP HM2 CM single 1.059 0.020
APP HM3 CM single 1.059 0.020
APP C2 "C'" single 1.500 0.020
APP C3 C2 single 1.524 0.020
APP H2 C2 single 1.099 0.020
APP O1 "C'" deloc 1.250 0.020
APP "C'" O2 deloc 1.250 0.020
APP C4 C3 single 1.524 0.020
APP H31 C3 single 1.092 0.020
APP H32 C3 single 1.092 0.020
APP C5 C4 single 1.524 0.020
APP H41 C4 single 1.092 0.020
APP H42 C4 single 1.092 0.020
APP C6 C5 single 1.524 0.020
APP H51 C5 single 1.092 0.020
APP H52 C5 single 1.092 0.020
APP H61 C6 single 1.092 0.020
APP H62 C6 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
APP O2 "C'" O1 123.000 3.000
APP O2 "C'" C2 118.500 3.000
APP O1 "C'" C2 118.500 3.000
APP "C'" C2 H2 108.810 3.000
APP "C'" C2 C3 109.470 3.000
APP "C'" C2 N1 111.600 3.000
APP H2 C2 C3 108.340 3.000
APP H2 C2 N1 109.470 3.000
APP C3 C2 N1 105.000 3.000
APP C2 C3 H31 109.470 3.000
APP C2 C3 H32 109.470 3.000
APP C2 C3 C4 111.000 3.000
APP H31 C3 H32 107.900 3.000
APP H31 C3 C4 109.470 3.000
APP H32 C3 C4 109.470 3.000
APP C3 C4 H41 109.470 3.000
APP C3 C4 H42 109.470 3.000
APP C3 C4 C5 111.000 3.000
APP H41 C4 H42 107.900 3.000
APP H41 C4 C5 109.470 3.000
APP H42 C4 C5 109.470 3.000
APP C4 C5 H51 109.470 3.000
APP C4 C5 H52 109.470 3.000
APP C4 C5 C6 111.000 3.000
APP H51 C5 H52 107.900 3.000
APP H51 C5 C6 109.470 3.000
APP H52 C5 C6 109.470 3.000
APP C5 C6 H61 109.470 3.000
APP C5 C6 H62 109.470 3.000
APP C5 C6 N1 105.000 3.000
APP H61 C6 H62 107.900 3.000
APP H61 C6 N1 109.470 3.000
APP H62 C6 N1 109.470 3.000
APP C6 N1 C 127.000 3.000
APP C6 N1 C2 112.000 3.000
APP C N1 C2 121.000 3.000
APP N1 C O 123.000 3.000
APP N1 C CM 116.500 3.000
APP O C CM 123.000 3.000
APP C CM HM3 109.470 3.000
APP C CM HM2 109.470 3.000
APP C CM HM1 109.470 3.000
APP HM3 CM HM2 109.470 3.000
APP HM3 CM HM1 109.470 3.000
APP HM2 CM HM1 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
APP var_1 O2 "C'" C2 C3 -127.363 20.000 3
APP var_2 "C'" C2 C3 C4 180.000 20.000 3
APP var_3 C2 C3 C4 C5 60.000 20.000 3
APP var_4 C3 C4 C5 C6 -60.000 20.000 3
APP var_5 C4 C5 C6 N1 60.000 20.000 3
APP var_6 C5 C6 N1 C 120.000 20.000 1
APP var_7 C6 N1 C2 "C'" 180.000 20.000 3
APP CONST_1 C6 N1 C CM 0.000 0.000 0
APP var_8 N1 C CM HM1 -179.968 20.000 1
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
APP chir_01 C2 N1 "C'" C3 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
APP plan-1 N1 0.020
APP plan-1 C 0.020
APP plan-1 C2 0.020
APP plan-1 C6 0.020
APP plan-2 C 0.020
APP plan-2 N1 0.020
APP plan-2 O 0.020
APP plan-2 CM 0.020
APP plan-3 "C'" 0.020
APP plan-3 C2 0.020
APP plan-3 O1 0.020
APP plan-3 O2 0.020
# ------------------------------------------------------
|
