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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
PNC PNC 'PARA-NITROBENZYL GLUTARYL GLYCINIC A' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNC
#
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
PNC O8 O OC -0.500 0.000 0.000 0.000
PNC C13 C C 0.000 -1.127 -0.003 -0.543
PNC O7 O OC -0.500 -1.221 -0.013 -1.790
PNC C12 C CH2 0.000 -2.372 0.003 0.305
PNC H121 H H 0.000 -2.381 0.899 0.930
PNC H122 H H 0.000 -2.381 -0.883 0.943
PNC N2 N NH1 0.000 -3.554 -0.003 -0.560
PNC HN2 H H 0.000 -3.444 -0.010 -1.564
PNC C11 C C 0.000 -4.787 0.002 -0.018
PNC O6 O O 0.000 -4.919 0.012 1.188
PNC C10 C CH2 0.000 -6.003 -0.004 -0.908
PNC H101 H H 0.000 -5.992 -0.900 -1.532
PNC H102 H H 0.000 -5.991 0.882 -1.545
PNC C9 C CH2 0.000 -7.267 0.003 -0.047
PNC H91 H H 0.000 -7.276 0.899 0.578
PNC H92 H H 0.000 -7.277 -0.884 0.591
PNC C8 C CH2 0.000 -8.501 -0.003 -0.950
PNC H81 H H 0.000 -8.489 -0.899 -1.574
PNC H82 H H 0.000 -8.488 0.883 -1.587
PNC C14 C C 0.000 -9.745 0.004 -0.102
PNC O2 O O 0.000 -9.655 0.014 1.107
PNC N3 N NH1 0.000 -10.960 0.000 -0.687
PNC HN3 H H 0.000 -11.035 -0.008 -1.694
PNC C7 C CH2 0.000 -12.170 0.007 0.139
PNC H71 H H 0.000 -12.180 0.904 0.763
PNC H72 H H 0.000 -12.180 -0.879 0.778
PNC C1 C CR6 0.000 -13.386 0.000 -0.752
PNC C6 C CR16 0.000 -13.943 1.200 -1.163
PNC H6 H H 0.000 -13.506 2.137 -0.840
PNC C5 C CR16 0.000 -15.050 1.205 -1.981
PNC H5 H H 0.000 -15.479 2.144 -2.309
PNC C4 C CR6 0.000 -15.622 -0.012 -2.389
PNC N1 N N 1.000 -16.706 -0.017 -3.185
PNC O5 O O -1.000 -17.197 -1.075 -3.537
PNC O4 O O 0.000 -17.197 1.034 -3.554
PNC C3 C CR16 0.000 -15.051 -1.223 -1.961
PNC H3 H H 0.000 -15.484 -2.166 -2.270
PNC C2 C CR16 0.000 -13.941 -1.205 -1.149
PNC H2 H H 0.000 -13.500 -2.137 -0.818
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
PNC O8 n/a C13 START
PNC C13 O8 C12 .
PNC O7 C13 . .
PNC C12 C13 N2 .
PNC H121 C12 . .
PNC H122 C12 . .
PNC N2 C12 C11 .
PNC HN2 N2 . .
PNC C11 N2 C10 .
PNC O6 C11 . .
PNC C10 C11 C9 .
PNC H101 C10 . .
PNC H102 C10 . .
PNC C9 C10 C8 .
PNC H91 C9 . .
PNC H92 C9 . .
PNC C8 C9 C14 .
PNC H81 C8 . .
PNC H82 C8 . .
PNC C14 C8 N3 .
PNC O2 C14 . .
PNC N3 C14 C7 .
PNC HN3 N3 . .
PNC C7 N3 C1 .
PNC H71 C7 . .
PNC H72 C7 . .
PNC C1 C7 C6 .
PNC C6 C1 C5 .
PNC H6 C6 . .
PNC C5 C6 C4 .
PNC H5 C5 . .
PNC C4 C5 C3 .
PNC N1 C4 O4 .
PNC O5 N1 . .
PNC O4 N1 . .
PNC C3 C4 C2 .
PNC H3 C3 . .
PNC C2 C3 H2 .
PNC H2 C2 . END
PNC C1 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
PNC C1 C2 double 1.390 0.020
PNC C6 C1 single 1.390 0.020
PNC C1 C7 single 1.511 0.020
PNC C2 C3 single 1.390 0.020
PNC H2 C2 single 1.083 0.020
PNC C3 C4 double 1.390 0.020
PNC H3 C3 single 1.083 0.020
PNC C4 C5 single 1.390 0.020
PNC N1 C4 single 1.400 0.020
PNC C5 C6 double 1.390 0.020
PNC H5 C5 single 1.083 0.020
PNC H6 C6 single 1.083 0.020
PNC C7 N3 single 1.450 0.020
PNC H71 C7 single 1.092 0.020
PNC H72 C7 single 1.092 0.020
PNC C8 C9 single 1.524 0.020
PNC C14 C8 single 1.510 0.020
PNC H81 C8 single 1.092 0.020
PNC H82 C8 single 1.092 0.020
PNC C9 C10 single 1.524 0.020
PNC H91 C9 single 1.092 0.020
PNC H92 C9 single 1.092 0.020
PNC C10 C11 single 1.510 0.020
PNC H101 C10 single 1.092 0.020
PNC H102 C10 single 1.092 0.020
PNC C11 N2 single 1.330 0.020
PNC O6 C11 double 1.220 0.020
PNC C12 C13 single 1.510 0.020
PNC N2 C12 single 1.450 0.020
PNC H121 C12 single 1.092 0.020
PNC H122 C12 single 1.092 0.020
PNC O7 C13 deloc 1.250 0.020
PNC C13 O8 deloc 1.250 0.020
PNC N3 C14 single 1.330 0.020
PNC O2 C14 double 1.220 0.020
PNC O4 N1 double 1.220 0.020
PNC O5 N1 single 1.400 0.020
PNC HN2 N2 single 1.010 0.020
PNC HN3 N3 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
PNC O8 C13 O7 123.000 3.000
PNC O8 C13 C12 118.500 3.000
PNC O7 C13 C12 118.500 3.000
PNC C13 C12 H121 109.470 3.000
PNC C13 C12 H122 109.470 3.000
PNC C13 C12 N2 111.600 3.000
PNC H121 C12 H122 107.900 3.000
PNC H121 C12 N2 109.470 3.000
PNC H122 C12 N2 109.470 3.000
PNC C12 N2 HN2 118.500 3.000
PNC C12 N2 C11 121.500 3.000
PNC HN2 N2 C11 120.000 3.000
PNC N2 C11 O6 123.000 3.000
PNC N2 C11 C10 116.500 3.000
PNC O6 C11 C10 120.500 3.000
PNC C11 C10 H101 109.470 3.000
PNC C11 C10 H102 109.470 3.000
PNC C11 C10 C9 109.470 3.000
PNC H101 C10 H102 107.900 3.000
PNC H101 C10 C9 109.470 3.000
PNC H102 C10 C9 109.470 3.000
PNC C10 C9 H91 109.470 3.000
PNC C10 C9 H92 109.470 3.000
PNC C10 C9 C8 111.000 3.000
PNC H91 C9 H92 107.900 3.000
PNC H91 C9 C8 109.470 3.000
PNC H92 C9 C8 109.470 3.000
PNC C9 C8 H81 109.470 3.000
PNC C9 C8 H82 109.470 3.000
PNC C9 C8 C14 109.470 3.000
PNC H81 C8 H82 107.900 3.000
PNC H81 C8 C14 109.470 3.000
PNC H82 C8 C14 109.470 3.000
PNC C8 C14 O2 120.500 3.000
PNC C8 C14 N3 116.500 3.000
PNC O2 C14 N3 123.000 3.000
PNC C14 N3 HN3 120.000 3.000
PNC C14 N3 C7 121.500 3.000
PNC HN3 N3 C7 118.500 3.000
PNC N3 C7 H71 109.470 3.000
PNC N3 C7 H72 109.470 3.000
PNC N3 C7 C1 109.500 3.000
PNC H71 C7 H72 107.900 3.000
PNC H71 C7 C1 109.470 3.000
PNC H72 C7 C1 109.470 3.000
PNC C7 C1 C6 120.000 3.000
PNC C7 C1 C2 120.000 3.000
PNC C6 C1 C2 120.000 3.000
PNC C1 C6 H6 120.000 3.000
PNC C1 C6 C5 120.000 3.000
PNC H6 C6 C5 120.000 3.000
PNC C6 C5 H5 120.000 3.000
PNC C6 C5 C4 120.000 3.000
PNC H5 C5 C4 120.000 3.000
PNC C5 C4 N1 120.000 3.000
PNC C5 C4 C3 120.000 3.000
PNC N1 C4 C3 120.000 3.000
PNC C4 N1 O5 120.000 3.000
PNC C4 N1 O4 120.000 3.000
PNC O5 N1 O4 120.000 3.000
PNC C4 C3 H3 120.000 3.000
PNC C4 C3 C2 120.000 3.000
PNC H3 C3 C2 120.000 3.000
PNC C3 C2 H2 120.000 3.000
PNC C3 C2 C1 120.000 3.000
PNC H2 C2 C1 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
PNC var_1 O8 C13 C12 N2 -179.950 20.000 3
PNC var_2 C13 C12 N2 C11 -179.993 20.000 3
PNC CONST_1 C12 N2 C11 C10 180.000 0.000 0
PNC var_3 N2 C11 C10 C9 -179.970 20.000 3
PNC var_4 C11 C10 C9 C8 179.997 20.000 3
PNC var_5 C10 C9 C8 C14 -179.996 20.000 3
PNC var_6 C9 C8 C14 N3 -179.983 20.000 3
PNC CONST_2 C8 C14 N3 C7 180.000 0.000 0
PNC var_7 C14 N3 C7 C1 -179.975 20.000 3
PNC var_8 N3 C7 C1 C6 -90.266 20.000 2
PNC CONST_3 C7 C1 C2 C3 180.000 0.000 0
PNC CONST_4 C7 C1 C6 C5 180.000 0.000 0
PNC CONST_5 C1 C6 C5 C4 0.000 0.000 0
PNC CONST_6 C6 C5 C4 C3 0.000 0.000 0
PNC var_9 C5 C4 N1 O4 -0.081 20.000 1
PNC CONST_7 C5 C4 C3 C2 0.000 0.000 0
PNC CONST_8 C4 C3 C2 C1 0.000 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
PNC plan-1 C1 0.020
PNC plan-1 C2 0.020
PNC plan-1 C6 0.020
PNC plan-1 C7 0.020
PNC plan-1 C3 0.020
PNC plan-1 C4 0.020
PNC plan-1 C5 0.020
PNC plan-1 H2 0.020
PNC plan-1 H3 0.020
PNC plan-1 N1 0.020
PNC plan-1 H5 0.020
PNC plan-1 H6 0.020
PNC plan-2 C11 0.020
PNC plan-2 C10 0.020
PNC plan-2 N2 0.020
PNC plan-2 O6 0.020
PNC plan-2 HN2 0.020
PNC plan-3 C13 0.020
PNC plan-3 C12 0.020
PNC plan-3 O7 0.020
PNC plan-3 O8 0.020
PNC plan-4 C14 0.020
PNC plan-4 C8 0.020
PNC plan-4 N3 0.020
PNC plan-4 O2 0.020
PNC plan-4 HN3 0.020
PNC plan-5 N1 0.020
PNC plan-5 C4 0.020
PNC plan-5 O4 0.020
PNC plan-5 O5 0.020
PNC plan-6 N2 0.020
PNC plan-6 C11 0.020
PNC plan-6 C12 0.020
PNC plan-6 HN2 0.020
PNC plan-7 N3 0.020
PNC plan-7 C7 0.020
PNC plan-7 C14 0.020
PNC plan-7 HN3 0.020
# ------------------------------------------------------
|
