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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
PAA PAA '(N-METHYLPYRIDYL)ACETIC ACID ' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAA
#
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
PAA "O2'" O OC -0.500 0.000 0.000 0.000
PAA "C1'" C C 0.000 -1.241 -0.001 0.154
PAA "O1'" O OC -0.500 -1.728 -0.005 1.306
PAA "C2'" C CH2 0.000 -2.151 0.004 -1.048
PAA "H2'1" H H 0.000 -1.959 -0.885 -1.652
PAA "H2'2" H H 0.000 -1.959 0.898 -1.645
PAA C4 C CR6 0.000 -3.586 0.002 -0.591
PAA C3 C CR16 0.000 -4.264 1.193 -0.372
PAA H3 H H 0.000 -3.767 2.143 -0.528
PAA C2 C CR16 0.000 -5.579 1.152 0.047
PAA H2 H H 0.000 -6.115 2.077 0.221
PAA C5 C CR16 0.000 -4.263 -1.190 -0.380
PAA H5 H H 0.000 -3.767 -2.139 -0.546
PAA C6 C CR16 0.000 -5.578 -1.152 0.044
PAA H6 H H 0.000 -6.111 -2.078 0.219
PAA N1 N NR6 1.000 -6.191 -0.001 0.237
PAA CM C CH3 0.000 -7.587 -0.002 0.681
PAA HM3 H H 0.000 -7.773 -0.869 1.261
PAA HM2 H H 0.000 -7.772 0.861 1.267
PAA HM1 H H 0.000 -8.227 0.001 -0.163
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
PAA "O2'" n/a "C1'" START
PAA "C1'" "O2'" "C2'" .
PAA "O1'" "C1'" . .
PAA "C2'" "C1'" C4 .
PAA "H2'1" "C2'" . .
PAA "H2'2" "C2'" . .
PAA C4 "C2'" C5 .
PAA C3 C4 C2 .
PAA H3 C3 . .
PAA C2 C3 H2 .
PAA H2 C2 . .
PAA C5 C4 C6 .
PAA H5 C5 . .
PAA C6 C5 N1 .
PAA H6 C6 . .
PAA N1 C6 CM .
PAA CM N1 HM1 .
PAA HM3 CM . .
PAA HM2 CM . .
PAA HM1 CM . END
PAA 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
PAA CM N1 single 1.465 0.020
PAA HM1 CM single 1.059 0.020
PAA HM2 CM single 1.059 0.020
PAA HM3 CM single 1.059 0.020
PAA N1 C2 single 1.337 0.020
PAA N1 C6 double 1.337 0.020
PAA C2 C3 double 1.390 0.020
PAA H2 C2 single 1.083 0.020
PAA C3 C4 single 1.390 0.020
PAA H3 C3 single 1.083 0.020
PAA C5 C4 double 1.390 0.020
PAA C4 "C2'" single 1.511 0.020
PAA C6 C5 single 1.390 0.020
PAA H5 C5 single 1.083 0.020
PAA H6 C6 single 1.083 0.020
PAA "C2'" "C1'" single 1.510 0.020
PAA "H2'1" "C2'" single 1.092 0.020
PAA "H2'2" "C2'" single 1.092 0.020
PAA "O1'" "C1'" deloc 1.250 0.020
PAA "C1'" "O2'" deloc 1.250 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
PAA "O2'" "C1'" "O1'" 123.000 3.000
PAA "O2'" "C1'" "C2'" 118.500 3.000
PAA "O1'" "C1'" "C2'" 118.500 3.000
PAA "C1'" "C2'" "H2'1" 109.470 3.000
PAA "C1'" "C2'" "H2'2" 109.470 3.000
PAA "C1'" "C2'" C4 109.470 3.000
PAA "H2'1" "C2'" "H2'2" 107.900 3.000
PAA "H2'1" "C2'" C4 109.470 3.000
PAA "H2'2" "C2'" C4 109.470 3.000
PAA "C2'" C4 C3 120.000 3.000
PAA "C2'" C4 C5 120.000 3.000
PAA C3 C4 C5 120.000 3.000
PAA C4 C3 H3 120.000 3.000
PAA C4 C3 C2 120.000 3.000
PAA H3 C3 C2 120.000 3.000
PAA C3 C2 H2 120.000 3.000
PAA C3 C2 N1 120.000 3.000
PAA H2 C2 N1 120.000 3.000
PAA C4 C5 H5 120.000 3.000
PAA C4 C5 C6 120.000 3.000
PAA H5 C5 C6 120.000 3.000
PAA C5 C6 H6 120.000 3.000
PAA C5 C6 N1 120.000 3.000
PAA H6 C6 N1 120.000 3.000
PAA C6 N1 CM 120.000 3.000
PAA C6 N1 C2 120.000 3.000
PAA CM N1 C2 120.000 3.000
PAA N1 CM HM3 109.470 3.000
PAA N1 CM HM2 109.470 3.000
PAA N1 CM HM1 109.470 3.000
PAA HM3 CM HM2 109.470 3.000
PAA HM3 CM HM1 109.470 3.000
PAA 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
PAA var_1 "O2'" "C1'" "C2'" C4 -179.990 20.000 3
PAA var_2 "C1'" "C2'" C4 C5 -89.987 20.000 2
PAA CONST_1 "C2'" C4 C3 C2 180.000 0.000 0
PAA CONST_2 C4 C3 C2 N1 0.000 0.000 0
PAA CONST_3 "C2'" C4 C5 C6 180.000 0.000 0
PAA CONST_4 C4 C5 C6 N1 0.000 0.000 0
PAA CONST_5 C5 C6 N1 CM 180.000 0.000 0
PAA CONST_6 C6 N1 C2 C3 0.000 0.000 0
PAA var_3 C6 N1 CM HM1 -90.264 20.000 1
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
PAA plan-1 N1 0.020
PAA plan-1 CM 0.020
PAA plan-1 C2 0.020
PAA plan-1 C6 0.020
PAA plan-1 C3 0.020
PAA plan-1 C4 0.020
PAA plan-1 C5 0.020
PAA plan-1 H2 0.020
PAA plan-1 H3 0.020
PAA plan-1 "C2'" 0.020
PAA plan-1 H5 0.020
PAA plan-1 H6 0.020
PAA plan-2 "C1'" 0.020
PAA plan-2 "C2'" 0.020
PAA plan-2 "O1'" 0.020
PAA plan-2 "O2'" 0.020
# ------------------------------------------------------
|
