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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
ACB ACB '3-METHYL-ASPARTIC ACID ' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACB
#
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
ACB OXT O OC -0.500 0.000 0.000 0.000
ACB C C C 0.000 -1.209 -0.317 0.042
ACB O O OC -0.500 -1.627 -1.062 0.956
ACB C3 C CH1 0.000 -2.162 0.200 -1.004
ACB H3 H H 0.000 -2.173 1.299 -0.977
ACB C4 C CH3 0.000 -1.706 -0.272 -2.386
ACB H43 H H 0.000 -2.375 0.091 -3.123
ACB H42 H H 0.000 -0.732 0.096 -2.583
ACB H41 H H 0.000 -1.694 -1.331 -2.412
ACB C2 C CH1 0.000 -3.567 -0.332 -0.721
ACB H2 H H 0.000 -3.555 -1.430 -0.748
ACB N2 N NH2 0.000 -4.005 0.121 0.606
ACB HN22 H H 0.000 -4.239 -0.553 1.325
ACB HN21 H H 0.000 -4.076 1.111 0.811
ACB C1 C C 0.000 -4.519 0.185 -1.769
ACB O1 O OC -0.500 -5.120 1.267 -1.588
ACB O2 O OC -0.500 -4.710 -0.469 -2.818
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
ACB OXT n/a C START
ACB C OXT C3 .
ACB O C . .
ACB C3 C C2 .
ACB H3 C3 . .
ACB C4 C3 H41 .
ACB H43 C4 . .
ACB H42 C4 . .
ACB H41 C4 . .
ACB C2 C3 C1 .
ACB H2 C2 . .
ACB N2 C2 HN21 .
ACB HN22 N2 . .
ACB HN21 N2 . .
ACB C1 C2 O2 .
ACB O1 C1 . .
ACB 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
ACB O1 C1 deloc 1.250 0.020
ACB O2 C1 deloc 1.250 0.020
ACB C1 C2 single 1.500 0.020
ACB N2 C2 single 1.450 0.020
ACB C2 C3 single 1.524 0.020
ACB H2 C2 single 1.099 0.020
ACB HN21 N2 single 1.010 0.020
ACB HN22 N2 single 1.010 0.020
ACB C3 C single 1.500 0.020
ACB C4 C3 single 1.524 0.020
ACB H3 C3 single 1.099 0.020
ACB O C deloc 1.250 0.020
ACB C OXT deloc 1.250 0.020
ACB H41 C4 single 1.059 0.020
ACB H42 C4 single 1.059 0.020
ACB H43 C4 single 1.059 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
ACB OXT C O 123.000 3.000
ACB OXT C C3 118.500 3.000
ACB O C C3 118.500 3.000
ACB C C3 H3 108.810 3.000
ACB C C3 C4 109.470 3.000
ACB C C3 C2 109.470 3.000
ACB H3 C3 C4 108.340 3.000
ACB H3 C3 C2 108.340 3.000
ACB C4 C3 C2 111.000 3.000
ACB C3 C4 H43 109.470 3.000
ACB C3 C4 H42 109.470 3.000
ACB C3 C4 H41 109.470 3.000
ACB H43 C4 H42 109.470 3.000
ACB H43 C4 H41 109.470 3.000
ACB H42 C4 H41 109.470 3.000
ACB C3 C2 H2 108.340 3.000
ACB C3 C2 N2 109.470 3.000
ACB C3 C2 C1 109.470 3.000
ACB H2 C2 N2 109.470 3.000
ACB H2 C2 C1 108.810 3.000
ACB N2 C2 C1 109.470 3.000
ACB C2 N2 HN22 120.000 3.000
ACB C2 N2 HN21 120.000 3.000
ACB HN22 N2 HN21 120.000 3.000
ACB C2 C1 O1 118.500 3.000
ACB C2 C1 O2 118.500 3.000
ACB 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
ACB var_1 OXT C C3 C2 -179.932 20.000 3
ACB var_2 C C3 C4 H41 59.971 20.000 3
ACB var_3 C C3 C2 C1 -179.943 20.000 3
ACB var_4 C3 C2 N2 HN21 60.041 20.000 1
ACB var_5 C3 C2 C1 O2 90.017 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
ACB chir_01 C2 C1 N2 C3 positiv
ACB chir_02 C3 C2 C C4 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
ACB plan-1 C1 0.020
ACB plan-1 O1 0.020
ACB plan-1 O2 0.020
ACB plan-1 C2 0.020
ACB plan-2 N2 0.020
ACB plan-2 C2 0.020
ACB plan-2 HN21 0.020
ACB plan-2 HN22 0.020
ACB plan-3 C 0.020
ACB plan-3 C3 0.020
ACB plan-3 O 0.020
ACB plan-3 OXT 0.020
# ------------------------------------------------------
|
