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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
PZI PZI '2-(2-oxopyrrolidin-1-yl)acetamide ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZI
#
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
PZI O10 O O 0.000 0.000 0.000 0.000
PZI C09 C C 0.000 -1.188 -0.238 0.041
PZI C08 C CH2 0.000 -1.851 -1.172 1.029
PZI H08 H H 0.000 -1.496 -1.007 2.049
PZI H08A H H 0.000 -1.708 -2.221 0.760
PZI C07 C CH2 0.000 -3.353 -0.816 0.941
PZI H07 H H 0.000 -3.662 -0.069 1.676
PZI H07A H H 0.000 -4.006 -1.688 1.014
PZI C06 C CH2 0.000 -3.452 -0.215 -0.479
PZI H06A H H 0.000 -4.169 0.608 -0.514
PZI H06 H H 0.000 -3.732 -0.972 -1.213
PZI N05 N N 0.000 -2.108 0.292 -0.783
PZI C04 C CH2 0.000 -1.809 1.246 -1.853
PZI H04 H H 0.000 -2.525 1.116 -2.667
PZI H04A H H 0.000 -0.798 1.068 -2.226
PZI C02 C C 0.000 -1.906 2.651 -1.314
PZI O03 O O 0.000 -2.198 2.835 -0.152
PZI N01 N NH2 0.000 -1.669 3.702 -2.125
PZI HN0A H H 0.000 -1.425 3.553 -3.096
PZI HN01 H H 0.000 -1.734 4.647 -1.767
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
PZI O10 n/a C09 START
PZI C09 O10 N05 .
PZI C08 C09 C07 .
PZI H08 C08 . .
PZI H08A C08 . .
PZI C07 C08 C06 .
PZI H07 C07 . .
PZI H07A C07 . .
PZI C06 C07 H06 .
PZI H06A C06 . .
PZI H06 C06 . .
PZI N05 C09 C04 .
PZI C04 N05 C02 .
PZI H04 C04 . .
PZI H04A C04 . .
PZI C02 C04 N01 .
PZI O03 C02 . .
PZI N01 C02 HN01 .
PZI HN0A N01 . .
PZI HN01 N01 . END
PZI N05 C06 . 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
PZI N01 C02 single 1.332 0.020
PZI HN01 N01 single 1.010 0.020
PZI HN0A N01 single 1.010 0.020
PZI C02 C04 single 1.510 0.020
PZI O03 C02 double 1.220 0.020
PZI C04 N05 single 1.455 0.020
PZI H04 C04 single 1.092 0.020
PZI H04A C04 single 1.092 0.020
PZI N05 C09 single 1.330 0.020
PZI N05 C06 single 1.455 0.020
PZI C06 C07 single 1.524 0.020
PZI H06 C06 single 1.092 0.020
PZI C07 C08 single 1.524 0.020
PZI H07 C07 single 1.092 0.020
PZI C08 C09 single 1.510 0.020
PZI H08 C08 single 1.092 0.020
PZI C09 O10 double 1.220 0.020
PZI H08A C08 single 1.092 0.020
PZI H06A C06 single 1.092 0.020
PZI H07A C07 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
PZI O10 C09 C08 120.500 3.000
PZI O10 C09 N05 123.000 3.000
PZI C08 C09 N05 116.500 3.000
PZI C09 C08 H08 109.470 3.000
PZI C09 C08 H08A 109.470 3.000
PZI C09 C08 C07 109.470 3.000
PZI H08 C08 H08A 107.900 3.000
PZI H08 C08 C07 109.470 3.000
PZI H08A C08 C07 109.470 3.000
PZI C08 C07 H07 109.470 3.000
PZI C08 C07 H07A 109.470 3.000
PZI C08 C07 C06 111.000 3.000
PZI H07 C07 H07A 107.900 3.000
PZI H07 C07 C06 109.470 3.000
PZI H07A C07 C06 109.470 3.000
PZI C07 C06 H06A 109.470 3.000
PZI C07 C06 H06 109.470 3.000
PZI C07 C06 N05 105.000 3.000
PZI H06A C06 H06 107.900 3.000
PZI H06A C06 N05 109.470 3.000
PZI H06 C06 N05 109.470 3.000
PZI C09 N05 C04 127.000 3.000
PZI C09 N05 C06 127.000 3.000
PZI C04 N05 C06 120.000 3.000
PZI N05 C04 H04 109.470 3.000
PZI N05 C04 H04A 109.470 3.000
PZI N05 C04 C02 109.500 3.000
PZI H04 C04 H04A 107.900 3.000
PZI H04 C04 C02 109.470 3.000
PZI H04A C04 C02 109.470 3.000
PZI C04 C02 O03 120.500 3.000
PZI C04 C02 N01 116.500 3.000
PZI O03 C02 N01 123.000 3.000
PZI C02 N01 HN0A 120.000 3.000
PZI C02 N01 HN01 120.000 3.000
PZI HN0A N01 HN01 120.000 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
PZI var_1 O10 C09 C08 C07 150.000 20.000 3
PZI var_2 C09 C08 C07 C06 30.000 20.000 3
PZI var_3 C08 C07 C06 N05 -30.000 20.000 3
PZI CONST_1 O10 C09 N05 C04 0.000 0.000 0
PZI var_4 C09 N05 C06 C07 30.000 20.000 1
PZI var_5 C09 N05 C04 C02 -90.314 20.000 1
PZI var_6 N05 C04 C02 N01 179.961 20.000 3
PZI CONST_2 C04 C02 N01 HN01 180.000 0.000 0
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
PZI plan-1 N01 0.020
PZI plan-1 C02 0.020
PZI plan-1 HN01 0.020
PZI plan-1 HN0A 0.020
PZI plan-2 C02 0.020
PZI plan-2 N01 0.020
PZI plan-2 O03 0.020
PZI plan-2 C04 0.020
PZI plan-2 HN0A 0.020
PZI plan-2 HN01 0.020
PZI plan-3 N05 0.020
PZI plan-3 C04 0.020
PZI plan-3 C06 0.020
PZI plan-3 C09 0.020
PZI plan-4 C09 0.020
PZI plan-4 N05 0.020
PZI plan-4 C08 0.020
PZI plan-4 O10 0.020
# ------------------------------------------------------
|
