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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
PET PET '1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTA' non-polymer 47 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PET
#
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
PET "N1'" N N 0.000 0.000 0.000 0.000
PET "HN1'" H H 0.000 0.924 0.230 0.132
PET "C7'" C C 0.000 -0.817 0.830 -0.582
PET "N2'" N NH2 0.000 -0.361 2.056 -1.017
PET "HN'2" H H 0.000 -0.990 2.715 -1.474
PET "HN'1" H H 0.000 0.613 2.326 -0.889
PET "C4'" C CR6 0.000 -2.236 0.458 -0.776
PET "C3'" C CR16 0.000 -2.700 -0.782 -0.336
PET "H3'" H H 0.000 -2.021 -1.474 0.148
PET "C2'" C CR16 0.000 -4.022 -1.126 -0.518
PET "H2'" H H 0.000 -4.383 -2.089 -0.177
PET "C5'" C CR16 0.000 -3.114 1.346 -1.399
PET "H5'" H H 0.000 -2.758 2.311 -1.739
PET "C6'" C CR16 0.000 -4.432 0.994 -1.581
PET "H6'" H H 0.000 -5.112 1.681 -2.071
PET "C1'" C CR6 0.000 -4.893 -0.239 -1.138
PET "O1'" O O2 0.000 -6.194 -0.581 -1.315
PET "CA'" C CH2 0.000 -6.825 0.521 -1.972
PET "HA'1" H H 0.000 -6.336 0.701 -2.931
PET "HA'2" H H 0.000 -6.738 1.414 -1.348
PET "CB'" C CH2 0.000 -8.302 0.199 -2.203
PET "HB'1" H H 0.000 -8.386 -0.692 -2.828
PET "HB'2" H H 0.000 -8.783 1.042 -2.705
PET O2 O O2 0.000 -8.940 -0.036 -0.947
PET CB C CH2 0.000 -10.310 -0.329 -1.228
PET HB1 H H 0.000 -10.369 -1.213 -1.866
PET HB2 H H 0.000 -10.765 0.521 -1.742
PET CA C CH2 0.000 -11.055 -0.593 0.082
PET HA1 H H 0.000 -10.600 -1.442 0.595
PET HA2 H H 0.000 -12.102 -0.818 -0.134
PET O1 O O2 0.000 -10.978 0.565 0.915
PET C1 C CR6 0.000 -11.653 0.273 2.057
PET C6 C CR16 0.000 -12.245 -0.973 2.211
PET H6 H H 0.000 -12.171 -1.709 1.420
PET C5 C CR16 0.000 -12.928 -1.275 3.370
PET H5 H H 0.000 -13.384 -2.249 3.492
PET C4 C CR6 0.000 -13.030 -0.323 4.385
PET C7 C C 0.000 -13.765 -0.640 5.629
PET N2 N NH2 0.000 -14.354 -1.876 5.784
PET HN22 H H 0.000 -14.291 -2.580 5.050
PET HN21 H H 0.000 -14.863 -2.110 6.635
PET N1 N N 0.000 -13.855 0.247 6.578
PET HN1 H H 0.000 -13.448 1.113 6.483
PET C3 C CR16 0.000 -12.433 0.929 4.226
PET H3 H H 0.000 -12.507 1.669 5.013
PET C2 C CR16 0.000 -11.749 1.222 3.067
PET H2 H H 0.000 -11.285 2.192 2.943
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
PET "N1'" n/a "C7'" START
PET "HN1'" "N1'" . .
PET "C7'" "N1'" "C4'" .
PET "N2'" "C7'" "HN'1" .
PET "HN'2" "N2'" . .
PET "HN'1" "N2'" . .
PET "C4'" "C7'" "C5'" .
PET "C3'" "C4'" "C2'" .
PET "H3'" "C3'" . .
PET "C2'" "C3'" "H2'" .
PET "H2'" "C2'" . .
PET "C5'" "C4'" "C6'" .
PET "H5'" "C5'" . .
PET "C6'" "C5'" "C1'" .
PET "H6'" "C6'" . .
PET "C1'" "C6'" "O1'" .
PET "O1'" "C1'" "CA'" .
PET "CA'" "O1'" "CB'" .
PET "HA'1" "CA'" . .
PET "HA'2" "CA'" . .
PET "CB'" "CA'" O2 .
PET "HB'1" "CB'" . .
PET "HB'2" "CB'" . .
PET O2 "CB'" CB .
PET CB O2 CA .
PET HB1 CB . .
PET HB2 CB . .
PET CA CB O1 .
PET HA1 CA . .
PET HA2 CA . .
PET O1 CA C1 .
PET C1 O1 C6 .
PET C6 C1 C5 .
PET H6 C6 . .
PET C5 C6 C4 .
PET H5 C5 . .
PET C4 C5 C3 .
PET C7 C4 N1 .
PET N2 C7 HN21 .
PET HN22 N2 . .
PET HN21 N2 . .
PET N1 C7 HN1 .
PET HN1 N1 . .
PET C3 C4 C2 .
PET H3 C3 . .
PET C2 C3 H2 .
PET H2 C2 . END
PET C1 C2 . ADD
PET "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
PET C1 C2 double 1.390 0.020
PET C6 C1 single 1.390 0.020
PET C1 O1 single 1.370 0.020
PET C2 C3 single 1.390 0.020
PET H2 C2 single 1.083 0.020
PET C3 C4 double 1.390 0.020
PET H3 C3 single 1.083 0.020
PET C4 C5 single 1.390 0.020
PET C7 C4 single 1.500 0.020
PET C5 C6 double 1.390 0.020
PET H5 C5 single 1.083 0.020
PET H6 C6 single 1.083 0.020
PET N1 C7 double 1.260 0.020
PET N2 C7 single 1.332 0.020
PET CA CB single 1.524 0.020
PET O1 CA single 1.426 0.020
PET HA1 CA single 1.092 0.020
PET HA2 CA single 1.092 0.020
PET CB O2 single 1.426 0.020
PET HB1 CB single 1.092 0.020
PET HB2 CB single 1.092 0.020
PET "C1'" "C2'" double 1.390 0.020
PET "C1'" "C6'" single 1.390 0.020
PET "O1'" "C1'" single 1.370 0.020
PET "C2'" "C3'" single 1.390 0.020
PET "H2'" "C2'" single 1.083 0.020
PET "C3'" "C4'" double 1.390 0.020
PET "H3'" "C3'" single 1.083 0.020
PET "C5'" "C4'" single 1.390 0.020
PET "C4'" "C7'" single 1.500 0.020
PET "C6'" "C5'" double 1.390 0.020
PET "H5'" "C5'" single 1.083 0.020
PET "H6'" "C6'" single 1.083 0.020
PET "C7'" "N1'" double 1.260 0.020
PET "N2'" "C7'" single 1.332 0.020
PET "CB'" "CA'" single 1.524 0.020
PET "CA'" "O1'" single 1.426 0.020
PET "HA'1" "CA'" single 1.092 0.020
PET "HA'2" "CA'" single 1.092 0.020
PET O2 "CB'" single 1.426 0.020
PET "HB'1" "CB'" single 1.092 0.020
PET "HB'2" "CB'" single 1.092 0.020
PET HN1 N1 single 0.954 0.020
PET HN21 N2 single 1.010 0.020
PET HN22 N2 single 1.010 0.020
PET "HN1'" "N1'" single 0.954 0.020
PET "HN'1" "N2'" single 1.010 0.020
PET "HN'2" "N2'" 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
PET "HN1'" "N1'" "C7'" 120.000 3.000
PET "N1'" "C7'" "N2'" 120.000 3.000
PET "N1'" "C7'" "C4'" 120.000 3.000
PET "N2'" "C7'" "C4'" 120.000 3.000
PET "C7'" "N2'" "HN'2" 120.000 3.000
PET "C7'" "N2'" "HN'1" 120.000 3.000
PET "HN'2" "N2'" "HN'1" 120.000 3.000
PET "C7'" "C4'" "C3'" 120.000 3.000
PET "C7'" "C4'" "C5'" 120.000 3.000
PET "C3'" "C4'" "C5'" 120.000 3.000
PET "C4'" "C3'" "H3'" 120.000 3.000
PET "C4'" "C3'" "C2'" 120.000 3.000
PET "H3'" "C3'" "C2'" 120.000 3.000
PET "C3'" "C2'" "H2'" 120.000 3.000
PET "C3'" "C2'" "C1'" 120.000 3.000
PET "H2'" "C2'" "C1'" 120.000 3.000
PET "C4'" "C5'" "H5'" 120.000 3.000
PET "C4'" "C5'" "C6'" 120.000 3.000
PET "H5'" "C5'" "C6'" 120.000 3.000
PET "C5'" "C6'" "H6'" 120.000 3.000
PET "C5'" "C6'" "C1'" 120.000 3.000
PET "H6'" "C6'" "C1'" 120.000 3.000
PET "C6'" "C1'" "O1'" 120.000 3.000
PET "C6'" "C1'" "C2'" 120.000 3.000
PET "O1'" "C1'" "C2'" 120.000 3.000
PET "C1'" "O1'" "CA'" 120.000 3.000
PET "O1'" "CA'" "HA'1" 109.470 3.000
PET "O1'" "CA'" "HA'2" 109.470 3.000
PET "O1'" "CA'" "CB'" 109.470 3.000
PET "HA'1" "CA'" "HA'2" 107.900 3.000
PET "HA'1" "CA'" "CB'" 109.470 3.000
PET "HA'2" "CA'" "CB'" 109.470 3.000
PET "CA'" "CB'" "HB'1" 109.470 3.000
PET "CA'" "CB'" "HB'2" 109.470 3.000
PET "CA'" "CB'" O2 109.470 3.000
PET "HB'1" "CB'" "HB'2" 107.900 3.000
PET "HB'1" "CB'" O2 109.470 3.000
PET "HB'2" "CB'" O2 109.470 3.000
PET "CB'" O2 CB 111.800 3.000
PET O2 CB HB1 109.470 3.000
PET O2 CB HB2 109.470 3.000
PET O2 CB CA 109.470 3.000
PET HB1 CB HB2 107.900 3.000
PET HB1 CB CA 109.470 3.000
PET HB2 CB CA 109.470 3.000
PET CB CA HA1 109.470 3.000
PET CB CA HA2 109.470 3.000
PET CB CA O1 109.470 3.000
PET HA1 CA HA2 107.900 3.000
PET HA1 CA O1 109.470 3.000
PET HA2 CA O1 109.470 3.000
PET CA O1 C1 120.000 3.000
PET O1 C1 C6 120.000 3.000
PET O1 C1 C2 120.000 3.000
PET C6 C1 C2 120.000 3.000
PET C1 C6 H6 120.000 3.000
PET C1 C6 C5 120.000 3.000
PET H6 C6 C5 120.000 3.000
PET C6 C5 H5 120.000 3.000
PET C6 C5 C4 120.000 3.000
PET H5 C5 C4 120.000 3.000
PET C5 C4 C7 120.000 3.000
PET C5 C4 C3 120.000 3.000
PET C7 C4 C3 120.000 3.000
PET C4 C7 N2 120.000 3.000
PET C4 C7 N1 120.000 3.000
PET N2 C7 N1 120.000 3.000
PET C7 N2 HN22 120.000 3.000
PET C7 N2 HN21 120.000 3.000
PET HN22 N2 HN21 120.000 3.000
PET C7 N1 HN1 120.000 3.000
PET C4 C3 H3 120.000 3.000
PET C4 C3 C2 120.000 3.000
PET H3 C3 C2 120.000 3.000
PET C3 C2 H2 120.000 3.000
PET C3 C2 C1 120.000 3.000
PET 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
PET CONST_1 "HN1'" "N1'" "C7'" "C4'" 180.000 0.000 0
PET CONST_2 "N1'" "C7'" "N2'" "HN'1" 0.000 0.000 0
PET var_1 "N1'" "C7'" "C4'" "C5'" 179.993 20.000 1
PET CONST_3 "C7'" "C4'" "C3'" "C2'" 180.000 0.000 0
PET CONST_4 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
PET CONST_5 "C7'" "C4'" "C5'" "C6'" 180.000 0.000 0
PET CONST_6 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
PET CONST_7 "C5'" "C6'" "C1'" "O1'" 180.000 0.000 0
PET CONST_8 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
PET var_2 "C6'" "C1'" "O1'" "CA'" -0.249 20.000 1
PET var_3 "C1'" "O1'" "CA'" "CB'" -179.988 20.000 1
PET var_4 "O1'" "CA'" "CB'" O2 59.961 20.000 3
PET var_5 "CA'" "CB'" O2 CB 179.957 20.000 1
PET var_6 "CB'" O2 CB CA -179.997 20.000 1
PET var_7 O2 CB CA O1 60.042 20.000 3
PET var_8 CB CA O1 C1 -179.977 20.000 1
PET var_9 CA O1 C1 C6 0.011 20.000 1
PET CONST_9 O1 C1 C2 C3 180.000 0.000 0
PET CONST_10 O1 C1 C6 C5 180.000 0.000 0
PET CONST_11 C1 C6 C5 C4 0.000 0.000 0
PET CONST_12 C6 C5 C4 C3 0.000 0.000 0
PET var_10 C5 C4 C7 N1 179.714 20.000 1
PET CONST_13 C4 C7 N2 HN21 180.000 0.000 0
PET CONST_14 C4 C7 N1 HN1 0.000 0.000 0
PET CONST_15 C5 C4 C3 C2 0.000 0.000 0
PET CONST_16 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
PET plan-1 C1 0.020
PET plan-1 C2 0.020
PET plan-1 C6 0.020
PET plan-1 O1 0.020
PET plan-1 C3 0.020
PET plan-1 C4 0.020
PET plan-1 C5 0.020
PET plan-1 H2 0.020
PET plan-1 H3 0.020
PET plan-1 C7 0.020
PET plan-1 H5 0.020
PET plan-1 H6 0.020
PET plan-2 C7 0.020
PET plan-2 C4 0.020
PET plan-2 N1 0.020
PET plan-2 N2 0.020
PET plan-2 HN1 0.020
PET plan-2 HN22 0.020
PET plan-2 HN21 0.020
PET plan-3 "C1'" 0.020
PET plan-3 "C2'" 0.020
PET plan-3 "C6'" 0.020
PET plan-3 "O1'" 0.020
PET plan-3 "C3'" 0.020
PET plan-3 "C4'" 0.020
PET plan-3 "C5'" 0.020
PET plan-3 "H2'" 0.020
PET plan-3 "H3'" 0.020
PET plan-3 "C7'" 0.020
PET plan-3 "H5'" 0.020
PET plan-3 "H6'" 0.020
PET plan-4 "C7'" 0.020
PET plan-4 "C4'" 0.020
PET plan-4 "N1'" 0.020
PET plan-4 "N2'" 0.020
PET plan-4 "HN1'" 0.020
PET plan-4 "HN'2" 0.020
PET plan-4 "HN'1" 0.020
PET plan-5 N2 0.020
PET plan-5 C7 0.020
PET plan-5 HN21 0.020
PET plan-5 HN22 0.020
PET plan-6 "N2'" 0.020
PET plan-6 "C7'" 0.020
PET plan-6 "HN'1" 0.020
PET plan-6 "HN'2" 0.020
# ------------------------------------------------------
|
