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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
AAC AAC 'ACETYLAMINO-ACETIC ACID ' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAC
#
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
AAC O3 O O 0.000 0.000 0.000 0.000
AAC C3 C C 0.000 -1.040 0.000 0.623
AAC C4 C CH3 0.000 -1.016 0.000 2.129
AAC HC43 H H 0.000 -1.509 0.865 2.491
AAC HC42 H H 0.000 -1.509 -0.865 2.491
AAC HC41 H H 0.000 -0.012 0.000 2.467
AAC N1 N NH1 0.000 -2.218 0.000 -0.033
AAC HN1 H H 0.000 -3.085 0.000 0.485
AAC C2 C CH2 0.000 -2.240 0.000 -1.497
AAC HC21 H H 0.000 -1.729 -0.891 -1.868
AAC HC22 H H 0.000 -1.729 0.891 -1.868
AAC C1 C C 0.000 -3.668 0.000 -1.978
AAC O1 O OC -0.500 -3.916 0.000 -3.204
AAC O2 O OC -0.500 -4.606 0.000 -1.150
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
AAC O3 n/a C3 START
AAC C3 O3 N1 .
AAC C4 C3 HC41 .
AAC HC43 C4 . .
AAC HC42 C4 . .
AAC HC41 C4 . .
AAC N1 C3 C2 .
AAC HN1 N1 . .
AAC C2 N1 C1 .
AAC HC21 C2 . .
AAC HC22 C2 . .
AAC C1 C2 O2 .
AAC O1 C1 . .
AAC 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
AAC C1 C2 single 1.510 0.020
AAC O1 C1 deloc 1.250 0.020
AAC O2 C1 deloc 1.250 0.020
AAC C2 N1 single 1.450 0.020
AAC HC21 C2 single 1.092 0.020
AAC HC22 C2 single 1.092 0.020
AAC C4 C3 single 1.500 0.020
AAC N1 C3 single 1.330 0.020
AAC C3 O3 double 1.220 0.020
AAC HC41 C4 single 1.059 0.020
AAC HC42 C4 single 1.059 0.020
AAC HC43 C4 single 1.059 0.020
AAC HN1 N1 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
AAC O3 C3 C4 123.000 3.000
AAC O3 C3 N1 123.000 3.000
AAC C4 C3 N1 116.500 3.000
AAC C3 C4 HC43 109.470 3.000
AAC C3 C4 HC42 109.470 3.000
AAC C3 C4 HC41 109.470 3.000
AAC HC43 C4 HC42 109.470 3.000
AAC HC43 C4 HC41 109.470 3.000
AAC HC42 C4 HC41 109.470 3.000
AAC C3 N1 HN1 120.000 3.000
AAC C3 N1 C2 121.500 3.000
AAC HN1 N1 C2 118.500 3.000
AAC N1 C2 HC21 109.470 3.000
AAC N1 C2 HC22 109.470 3.000
AAC N1 C2 C1 111.600 3.000
AAC HC21 C2 HC22 107.900 3.000
AAC HC21 C2 C1 109.470 3.000
AAC HC22 C2 C1 109.470 3.000
AAC C2 C1 O1 118.500 3.000
AAC C2 C1 O2 118.500 3.000
AAC 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
AAC var_1 O3 C3 C4 HC41 0.000 20.000 1
AAC CONST_1 O3 C3 N1 C2 0.000 0.000 0
AAC var_2 C3 N1 C2 C1 180.000 20.000 3
AAC var_3 N1 C2 C1 O2 0.000 20.000 3
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
AAC plan-1 C1 0.020
AAC plan-1 C2 0.020
AAC plan-1 O1 0.020
AAC plan-1 O2 0.020
AAC plan-2 C3 0.020
AAC plan-2 C4 0.020
AAC plan-2 N1 0.020
AAC plan-2 O3 0.020
AAC plan-2 HN1 0.020
AAC plan-3 N1 0.020
AAC plan-3 C2 0.020
AAC plan-3 C3 0.020
AAC plan-3 HN1 0.020
# ------------------------------------------------------
|
