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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
TPE TPE '. ' non-polymer 54 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPE
#
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
TPE O4 O O 0.000 0.000 0.000 0.000
TPE C4 C CR6 0.000 -0.999 0.282 -0.638
TPE N3 N NR16 0.000 -1.973 -0.634 -0.816
TPE H3 H H 0.000 -1.869 -1.586 -0.411
TPE C2 C CR6 0.000 -3.079 -0.320 -1.517
TPE O2 O O 0.000 -3.949 -1.155 -1.670
TPE C5 C CR6 0.000 -1.148 1.572 -1.197
TPE C5M C CH3 0.000 -0.075 2.614 -1.012
TPE H5M1 H H 0.000 0.292 2.915 -1.959
TPE H5M2 H H 0.000 -0.481 3.453 -0.508
TPE H5M3 H H 0.000 0.717 2.208 -0.439
TPE C6 C CR16 0.000 -2.265 1.859 -1.900
TPE H6 H H 0.000 -2.397 2.842 -2.335
TPE N1 N NR6 0.000 -3.231 0.902 -2.058
TPE "C1'" C CH1 0.000 -4.443 1.213 -2.818
TPE "H1'" H H 0.000 -4.427 2.261 -3.151
TPE "O4'" O O2 0.000 -5.619 0.956 -2.021
TPE "C2'" C CH2 0.000 -4.574 0.266 -4.031
TPE "H2'2" H H 0.000 -4.045 -0.676 -3.875
TPE "H2'1" H H 0.000 -4.222 0.731 -4.955
TPE "C3'" C CH1 0.000 -6.092 -0.004 -4.134
TPE "H3'" H H 0.000 -6.286 -1.074 -3.977
TPE "O3'" O O2 -0.500 -6.612 0.407 -5.478
TPE CR C C 0.000 -6.689 -0.377 -6.449
TPE CHR C CH3 0.000 -7.225 0.109 -7.771
TPE HHR1 H H 0.000 -8.218 0.457 -7.645
TPE HHR2 H H 0.000 -6.619 0.901 -8.131
TPE HHR3 H H 0.000 -7.217 -0.686 -8.472
TPE OR O O -0.500 -6.322 -1.566 -6.324
TPE "C4'" C CH1 0.000 -6.700 0.808 -2.970
TPE "H4'" H H 0.000 -7.034 1.792 -3.326
TPE "C5'" C CH2 0.000 -7.867 0.049 -2.334
TPE "H5'2" H H 0.000 -7.523 -0.932 -1.999
TPE "H5'1" H H 0.000 -8.663 -0.078 -3.071
TPE "O5'" O O2 0.000 -8.363 0.788 -1.217
TPE PA P P 0.000 -9.582 -0.064 -0.600
TPE O1A O OP -0.500 -10.636 -0.236 -1.629
TPE O2A O OP -0.500 -9.087 -1.395 -0.173
TPE O3A O O2 0.000 -10.192 0.715 0.669
TPE PB P P 0.000 -11.399 -0.188 1.233
TPE O1B O OP -0.500 -12.426 -0.358 0.176
TPE O2B O OP -0.500 -10.877 -1.517 1.633
TPE O3B O O2 0.000 -12.059 0.535 2.511
TPE C1B C CR6 0.000 -13.067 -0.270 2.941
TPE C6B C CR16 0.000 -14.351 -0.103 2.443
TPE H6B H H 0.000 -14.553 0.672 1.714
TPE C5B C CR16 0.000 -15.372 -0.926 2.877
TPE H5B H H 0.000 -16.372 -0.803 2.481
TPE C4B C CR16 0.000 -15.117 -1.908 3.817
TPE H4B H H 0.000 -15.920 -2.549 4.160
TPE C3B C CR16 0.000 -13.839 -2.072 4.319
TPE H3B H H 0.000 -13.641 -2.843 5.054
TPE C2B C CR16 0.000 -12.814 -1.255 3.884
TPE H2B H H 0.000 -11.813 -1.384 4.279
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
TPE O4 n/a C4 START
TPE C4 O4 C5 .
TPE N3 C4 C2 .
TPE H3 N3 . .
TPE C2 N3 O2 .
TPE O2 C2 . .
TPE C5 C4 C6 .
TPE C5M C5 H5M3 .
TPE H5M1 C5M . .
TPE H5M2 C5M . .
TPE H5M3 C5M . .
TPE C6 C5 N1 .
TPE H6 C6 . .
TPE N1 C6 "C1'" .
TPE "C1'" N1 "C2'" .
TPE "H1'" "C1'" . .
TPE "O4'" "C1'" . .
TPE "C2'" "C1'" "C3'" .
TPE "H2'2" "C2'" . .
TPE "H2'1" "C2'" . .
TPE "C3'" "C2'" "C4'" .
TPE "H3'" "C3'" . .
TPE "O3'" "C3'" CR .
TPE CR "O3'" OR .
TPE CHR CR HHR3 .
TPE HHR1 CHR . .
TPE HHR2 CHR . .
TPE HHR3 CHR . .
TPE OR CR . .
TPE "C4'" "C3'" "C5'" .
TPE "H4'" "C4'" . .
TPE "C5'" "C4'" "O5'" .
TPE "H5'2" "C5'" . .
TPE "H5'1" "C5'" . .
TPE "O5'" "C5'" PA .
TPE PA "O5'" O3A .
TPE O1A PA . .
TPE O2A PA . .
TPE O3A PA PB .
TPE PB O3A O3B .
TPE O1B PB . .
TPE O2B PB . .
TPE O3B PB C1B .
TPE C1B O3B C6B .
TPE C6B C1B C5B .
TPE H6B C6B . .
TPE C5B C6B C4B .
TPE H5B C5B . .
TPE C4B C5B C3B .
TPE H4B C4B . .
TPE C3B C4B C2B .
TPE H3B C3B . .
TPE C2B C3B H2B .
TPE H2B C2B . END
TPE C1B C2B . ADD
TPE "C4'" "O4'" . ADD
TPE 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
TPE C1B C2B double 1.390 0.020
TPE C6B C1B single 1.390 0.020
TPE C1B O3B single 1.370 0.020
TPE C2B C3B single 1.390 0.020
TPE H2B C2B single 1.083 0.020
TPE C3B C4B double 1.390 0.020
TPE H3B C3B single 1.083 0.020
TPE C4B C5B single 1.390 0.020
TPE H4B C4B single 1.083 0.020
TPE C5B C6B double 1.390 0.020
TPE H5B C5B single 1.083 0.020
TPE H6B C6B single 1.083 0.020
TPE O1A PA deloc 1.510 0.020
TPE O2A PA deloc 1.510 0.020
TPE O3A PA single 1.610 0.020
TPE PA "O5'" single 1.610 0.020
TPE PB O3A single 1.610 0.020
TPE O1B PB deloc 1.510 0.020
TPE O2B PB deloc 1.510 0.020
TPE O3B PB single 1.610 0.020
TPE "O5'" "C5'" single 1.426 0.020
TPE "C5'" "C4'" single 1.524 0.020
TPE "H5'2" "C5'" single 1.092 0.020
TPE "H5'1" "C5'" single 1.092 0.020
TPE "C4'" "O4'" single 1.426 0.020
TPE "C4'" "C3'" single 1.524 0.020
TPE "H4'" "C4'" single 1.099 0.020
TPE "O4'" "C1'" single 1.426 0.020
TPE "O3'" "C3'" single 1.426 0.020
TPE "C3'" "C2'" single 1.524 0.020
TPE "H3'" "C3'" single 1.099 0.020
TPE CR "O3'" deloc 1.454 0.020
TPE OR CR deloc 1.220 0.020
TPE CHR CR single 1.500 0.020
TPE HHR3 CHR single 1.059 0.020
TPE HHR2 CHR single 1.059 0.020
TPE HHR1 CHR single 1.059 0.020
TPE "C2'" "C1'" single 1.524 0.020
TPE "H2'2" "C2'" single 1.092 0.020
TPE "H2'1" "C2'" single 1.092 0.020
TPE "C1'" N1 single 1.465 0.020
TPE "H1'" "C1'" single 1.099 0.020
TPE N1 C2 single 1.410 0.020
TPE N1 C6 single 1.337 0.020
TPE O2 C2 double 1.250 0.020
TPE C2 N3 single 1.337 0.020
TPE N3 C4 single 1.337 0.020
TPE H3 N3 single 1.040 0.020
TPE C4 O4 double 1.250 0.020
TPE C5 C4 single 1.487 0.020
TPE C5M C5 single 1.506 0.020
TPE C6 C5 double 1.390 0.020
TPE H5M3 C5M single 1.059 0.020
TPE H5M2 C5M single 1.059 0.020
TPE H5M1 C5M single 1.059 0.020
TPE H6 C6 single 1.083 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
TPE O4 C4 N3 120.000 3.000
TPE O4 C4 C5 120.000 3.000
TPE N3 C4 C5 120.000 3.000
TPE C4 N3 H3 120.000 3.000
TPE C4 N3 C2 120.000 3.000
TPE H3 N3 C2 120.000 3.000
TPE N3 C2 O2 120.000 3.000
TPE N3 C2 N1 120.000 3.000
TPE O2 C2 N1 120.000 3.000
TPE C4 C5 C5M 120.000 3.000
TPE C4 C5 C6 120.000 3.000
TPE C5M C5 C6 120.000 3.000
TPE C5 C5M H5M1 109.470 3.000
TPE C5 C5M H5M2 109.470 3.000
TPE C5 C5M H5M3 109.470 3.000
TPE H5M1 C5M H5M2 109.470 3.000
TPE H5M1 C5M H5M3 109.470 3.000
TPE H5M2 C5M H5M3 109.470 3.000
TPE C5 C6 H6 120.000 3.000
TPE C5 C6 N1 120.000 3.000
TPE H6 C6 N1 120.000 3.000
TPE C6 N1 "C1'" 120.000 3.000
TPE C6 N1 C2 120.000 3.000
TPE "C1'" N1 C2 120.000 3.000
TPE N1 "C1'" "H1'" 109.470 3.000
TPE N1 "C1'" "O4'" 109.470 3.000
TPE N1 "C1'" "C2'" 109.470 3.000
TPE "H1'" "C1'" "O4'" 109.470 3.000
TPE "H1'" "C1'" "C2'" 108.340 3.000
TPE "O4'" "C1'" "C2'" 109.470 3.000
TPE "C1'" "O4'" "C4'" 111.800 3.000
TPE "C1'" "C2'" "H2'2" 109.470 3.000
TPE "C1'" "C2'" "H2'1" 109.470 3.000
TPE "C1'" "C2'" "C3'" 111.000 3.000
TPE "H2'2" "C2'" "H2'1" 107.900 3.000
TPE "H2'2" "C2'" "C3'" 109.470 3.000
TPE "H2'1" "C2'" "C3'" 109.470 3.000
TPE "C2'" "C3'" "H3'" 108.340 3.000
TPE "C2'" "C3'" "O3'" 109.470 3.000
TPE "C2'" "C3'" "C4'" 111.000 3.000
TPE "H3'" "C3'" "O3'" 109.470 3.000
TPE "H3'" "C3'" "C4'" 108.340 3.000
TPE "O3'" "C3'" "C4'" 109.470 3.000
TPE "C3'" "O3'" CR 111.800 3.000
TPE "O3'" CR CHR 120.000 3.000
TPE "O3'" CR OR 119.000 3.000
TPE CHR CR OR 123.000 3.000
TPE CR CHR HHR1 109.470 3.000
TPE CR CHR HHR2 109.470 3.000
TPE CR CHR HHR3 109.470 3.000
TPE HHR1 CHR HHR2 109.470 3.000
TPE HHR1 CHR HHR3 109.470 3.000
TPE HHR2 CHR HHR3 109.470 3.000
TPE "C3'" "C4'" "H4'" 108.340 3.000
TPE "C3'" "C4'" "C5'" 111.000 3.000
TPE "C3'" "C4'" "O4'" 109.470 3.000
TPE "H4'" "C4'" "C5'" 108.340 3.000
TPE "H4'" "C4'" "O4'" 109.470 3.000
TPE "C5'" "C4'" "O4'" 109.470 3.000
TPE "C4'" "C5'" "H5'2" 109.470 3.000
TPE "C4'" "C5'" "H5'1" 109.470 3.000
TPE "C4'" "C5'" "O5'" 109.470 3.000
TPE "H5'2" "C5'" "H5'1" 107.900 3.000
TPE "H5'2" "C5'" "O5'" 109.470 3.000
TPE "H5'1" "C5'" "O5'" 109.470 3.000
TPE "C5'" "O5'" PA 120.500 3.000
TPE "O5'" PA O1A 108.200 3.000
TPE "O5'" PA O2A 108.200 3.000
TPE "O5'" PA O3A 102.600 3.000
TPE O1A PA O2A 119.900 3.000
TPE O1A PA O3A 108.200 3.000
TPE O2A PA O3A 108.200 3.000
TPE PA O3A PB 120.500 3.000
TPE O3A PB O1B 108.200 3.000
TPE O3A PB O2B 108.200 3.000
TPE O3A PB O3B 102.600 3.000
TPE O1B PB O2B 119.900 3.000
TPE O1B PB O3B 108.200 3.000
TPE O2B PB O3B 108.200 3.000
TPE PB O3B C1B 120.000 3.000
TPE O3B C1B C6B 120.000 3.000
TPE O3B C1B C2B 120.000 3.000
TPE C6B C1B C2B 120.000 3.000
TPE C1B C6B H6B 120.000 3.000
TPE C1B C6B C5B 120.000 3.000
TPE H6B C6B C5B 120.000 3.000
TPE C6B C5B H5B 120.000 3.000
TPE C6B C5B C4B 120.000 3.000
TPE H5B C5B C4B 120.000 3.000
TPE C5B C4B H4B 120.000 3.000
TPE C5B C4B C3B 120.000 3.000
TPE H4B C4B C3B 120.000 3.000
TPE C4B C3B H3B 120.000 3.000
TPE C4B C3B C2B 120.000 3.000
TPE H3B C3B C2B 120.000 3.000
TPE C3B C2B H2B 120.000 3.000
TPE C3B C2B C1B 120.000 3.000
TPE H2B C2B C1B 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
TPE CONST_1 O4 C4 N3 C2 180.000 0.000 0
TPE CONST_2 C4 N3 C2 O2 180.000 0.000 0
TPE CONST_3 O4 C4 C5 C6 180.000 0.000 0
TPE var_1 C4 C5 C5M H5M3 0.051 20.000 1
TPE CONST_4 C4 C5 C6 N1 0.000 0.000 0
TPE CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
TPE CONST_6 C6 N1 C2 N3 0.000 0.000 0
TPE var_2 C6 N1 "C1'" "C2'" 120.025 20.000 1
TPE var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
TPE var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
TPE var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
TPE var_6 "C2'" "C3'" "O3'" CR 92.146 20.000 1
TPE var_7 "C3'" "O3'" CR OR 0.012 20.000 1
TPE var_8 "O3'" CR CHR HHR3 -179.978 20.000 1
TPE var_9 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
TPE var_10 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
TPE var_11 "C3'" "C4'" "C5'" "O5'" 176.903 20.000 3
TPE var_12 "C4'" "C5'" "O5'" PA -179.992 20.000 1
TPE var_13 "C5'" "O5'" PA O3A -179.993 20.000 1
TPE var_14 "O5'" PA O3A PB 179.981 20.000 1
TPE var_15 PA O3A PB O3B 179.989 20.000 1
TPE var_16 O3A PB O3B C1B 179.988 20.000 1
TPE var_17 PB O3B C1B C6B -90.224 20.000 1
TPE CONST_7 O3B C1B C2B C3B 180.000 0.000 0
TPE CONST_8 O3B C1B C6B C5B 180.000 0.000 0
TPE CONST_9 C1B C6B C5B C4B 0.000 0.000 0
TPE CONST_10 C6B C5B C4B C3B 0.000 0.000 0
TPE CONST_11 C5B C4B C3B C2B 0.000 0.000 0
TPE CONST_12 C4B C3B C2B C1B 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TPE chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TPE chir_02 "C3'" "C4'" "O3'" "C2'" negativ
TPE chir_03 "C1'" "O4'" "C2'" N1 positiv
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
TPE plan-1 C1B 0.020
TPE plan-1 C2B 0.020
TPE plan-1 C6B 0.020
TPE plan-1 O3B 0.020
TPE plan-1 C3B 0.020
TPE plan-1 C4B 0.020
TPE plan-1 C5B 0.020
TPE plan-1 H2B 0.020
TPE plan-1 H3B 0.020
TPE plan-1 H4B 0.020
TPE plan-1 H5B 0.020
TPE plan-1 H6B 0.020
TPE plan-2 CR 0.020
TPE plan-2 "O3'" 0.020
TPE plan-2 OR 0.020
TPE plan-2 CHR 0.020
TPE plan-3 N1 0.020
TPE plan-3 "C1'" 0.020
TPE plan-3 C2 0.020
TPE plan-3 C6 0.020
TPE plan-3 N3 0.020
TPE plan-3 C4 0.020
TPE plan-3 C5 0.020
TPE plan-3 O2 0.020
TPE plan-3 H3 0.020
TPE plan-3 O4 0.020
TPE plan-3 C5M 0.020
TPE plan-3 H6 0.020
# ------------------------------------------------------
|
