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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
TM2 TM2 '. ' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TM2
#
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
TM2 O2S O OS 0.000 0.000 0.000 0.000
TM2 S12 S ST 0.000 -0.392 0.469 1.283
TM2 O1S O OS 0.000 0.095 -0.147 2.468
TM2 O3S O OH1 0.000 0.151 1.888 1.347
TM2 H3S H H 0.000 1.094 2.011 1.318
TM2 C11 C CH2 0.000 -2.193 0.669 1.364
TM2 H111 H H 0.000 -2.530 1.274 0.519
TM2 H112 H H 0.000 -2.462 1.169 2.297
TM2 C9 C CH2 0.000 -2.863 -0.705 1.308
TM2 H9C1 H H 0.000 -2.524 -1.309 2.152
TM2 H9C2 H H 0.000 -2.593 -1.203 0.374
TM2 N8 N NH1 0.000 -4.321 -0.542 1.374
TM2 H8 H H 0.000 -4.795 0.347 1.445
TM2 C7 C CH2 0.000 -4.999 -1.844 1.321
TM2 H7C1 H H 0.000 -4.675 -2.457 2.165
TM2 H7C2 H H 0.000 -4.743 -2.350 0.387
TM2 C5 C CR6 0.000 -6.491 -1.638 1.391
TM2 C6 C CR16 0.000 -7.226 -1.576 0.260
TM2 H6 H H 0.000 -6.747 -1.674 -0.706
TM2 C4 C CR6 0.000 -7.139 -1.507 2.643
TM2 O4 O O 0.000 -6.496 -1.560 3.676
TM2 N3 N NR16 0.000 -8.474 -1.319 2.679
TM2 H3 H H 0.000 -8.958 -1.218 3.594
TM2 C2 C CR6 0.000 -9.182 -1.260 1.537
TM2 O2 O O 0.000 -10.385 -1.089 1.585
TM2 N1 N NR6 0.000 -8.579 -1.388 0.341
TM2 "C1'" C CH1 0.000 -9.377 -1.320 -0.886
TM2 "H1'" H H 0.000 -8.730 -1.376 -1.773
TM2 "O4'" O O2 0.000 -10.170 -0.114 -0.910
TM2 "C2'" C CH1 0.000 -10.435 -2.452 -0.911
TM2 "H2'" H H 0.000 -10.845 -2.627 0.094
TM2 "O2'" O OH1 0.000 -9.884 -3.654 -1.453
TM2 HA H H 0.000 -10.561 -4.344 -1.460
TM2 "C3'" C CH1 0.000 -11.515 -1.864 -1.853
TM2 "H3'" H H 0.000 -12.522 -2.091 -1.474
TM2 "O3'" O OH1 0.000 -11.352 -2.373 -3.178
TM2 HB H H 0.000 -11.518 -3.325 -3.180
TM2 "C4'" C CH1 0.000 -11.257 -0.346 -1.823
TM2 "H4'" H H 0.000 -10.983 0.007 -2.827
TM2 "C5'" C CH2 0.000 -12.509 0.385 -1.337
TM2 "H5'1" H H 0.000 -12.720 0.099 -0.305
TM2 "H5'2" H H 0.000 -13.357 0.113 -1.969
TM2 "O5'" O O2 0.000 -12.295 1.797 -1.407
TM2 P P P 0.000 -13.408 2.875 -0.972
TM2 O1P O OP -0.666 -14.688 2.616 -1.736
TM2 O2P O OP -0.666 -12.909 4.269 -1.284
TM2 O3P O OP -0.666 -13.674 2.755 0.513
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
TM2 O2S n/a S12 START
TM2 S12 O2S C11 .
TM2 O1S S12 . .
TM2 O3S S12 H3S .
TM2 H3S O3S . .
TM2 C11 S12 C9 .
TM2 H111 C11 . .
TM2 H112 C11 . .
TM2 C9 C11 N8 .
TM2 H9C1 C9 . .
TM2 H9C2 C9 . .
TM2 N8 C9 C7 .
TM2 H8 N8 . .
TM2 C7 N8 C5 .
TM2 H7C1 C7 . .
TM2 H7C2 C7 . .
TM2 C5 C7 C4 .
TM2 C6 C5 H6 .
TM2 H6 C6 . .
TM2 C4 C5 N3 .
TM2 O4 C4 . .
TM2 N3 C4 C2 .
TM2 H3 N3 . .
TM2 C2 N3 N1 .
TM2 O2 C2 . .
TM2 N1 C2 "C1'" .
TM2 "C1'" N1 "C2'" .
TM2 "H1'" "C1'" . .
TM2 "O4'" "C1'" . .
TM2 "C2'" "C1'" "C3'" .
TM2 "H2'" "C2'" . .
TM2 "O2'" "C2'" HA .
TM2 HA "O2'" . .
TM2 "C3'" "C2'" "C4'" .
TM2 "H3'" "C3'" . .
TM2 "O3'" "C3'" HB .
TM2 HB "O3'" . .
TM2 "C4'" "C3'" "C5'" .
TM2 "H4'" "C4'" . .
TM2 "C5'" "C4'" "O5'" .
TM2 "H5'1" "C5'" . .
TM2 "H5'2" "C5'" . .
TM2 "O5'" "C5'" P .
TM2 P "O5'" O3P .
TM2 O1P P . .
TM2 O2P P . .
TM2 O3P P . END
TM2 "C4'" "O4'" . ADD
TM2 N1 C6 . 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
TM2 O1P P deloc 1.510 0.020
TM2 O2P P deloc 1.510 0.020
TM2 O3P P deloc 1.510 0.020
TM2 P "O5'" single 1.610 0.020
TM2 "O5'" "C5'" single 1.426 0.020
TM2 "C5'" "C4'" single 1.524 0.020
TM2 "C4'" "O4'" single 1.426 0.020
TM2 "C4'" "C3'" single 1.524 0.020
TM2 "O4'" "C1'" single 1.426 0.020
TM2 "C1'" N1 single 1.465 0.020
TM2 "C2'" "C1'" single 1.524 0.020
TM2 N1 C6 single 1.337 0.020
TM2 N1 C2 single 1.410 0.020
TM2 C6 C5 double 1.390 0.020
TM2 O2 C2 double 1.250 0.020
TM2 C2 N3 single 1.337 0.020
TM2 N3 C4 single 1.337 0.020
TM2 O4 C4 double 1.250 0.020
TM2 C4 C5 single 1.487 0.020
TM2 C5 C7 single 1.511 0.020
TM2 "O2'" "C2'" single 1.432 0.020
TM2 "C3'" "C2'" single 1.524 0.020
TM2 "O3'" "C3'" single 1.432 0.020
TM2 C7 N8 single 1.450 0.020
TM2 N8 C9 single 1.450 0.020
TM2 C9 C11 single 1.524 0.020
TM2 C11 S12 single 1.662 0.020
TM2 O1S S12 double 1.436 0.020
TM2 S12 O2S double 1.436 0.020
TM2 O3S S12 single 1.635 0.020
TM2 H3S O3S single 0.967 0.020
TM2 "H5'1" "C5'" single 1.092 0.020
TM2 "H5'2" "C5'" single 1.092 0.020
TM2 "H4'" "C4'" single 1.099 0.020
TM2 "H3'" "C3'" single 1.099 0.020
TM2 "H1'" "C1'" single 1.099 0.020
TM2 "H2'" "C2'" single 1.099 0.020
TM2 H6 C6 single 1.083 0.020
TM2 H3 N3 single 1.040 0.020
TM2 H7C1 C7 single 1.092 0.020
TM2 H7C2 C7 single 1.092 0.020
TM2 HA "O2'" single 0.967 0.020
TM2 HB "O3'" single 0.967 0.020
TM2 H8 N8 single 1.010 0.020
TM2 H9C1 C9 single 1.092 0.020
TM2 H9C2 C9 single 1.092 0.020
TM2 H111 C11 single 1.092 0.020
TM2 H112 C11 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
TM2 O2S S12 O1S 109.500 3.000
TM2 O2S S12 O3S 109.500 3.000
TM2 O2S S12 C11 109.500 3.000
TM2 O1S S12 O3S 109.500 3.000
TM2 O1S S12 C11 109.500 3.000
TM2 O3S S12 C11 109.500 3.000
TM2 S12 O3S H3S 120.000 3.000
TM2 S12 C11 H111 109.500 3.000
TM2 S12 C11 H112 109.500 3.000
TM2 S12 C11 C9 109.500 3.000
TM2 H111 C11 H112 107.900 3.000
TM2 H111 C11 C9 109.470 3.000
TM2 H112 C11 C9 109.470 3.000
TM2 C11 C9 H9C1 109.470 3.000
TM2 C11 C9 H9C2 109.470 3.000
TM2 C11 C9 N8 112.000 3.000
TM2 H9C1 C9 H9C2 107.900 3.000
TM2 H9C1 C9 N8 109.470 3.000
TM2 H9C2 C9 N8 109.470 3.000
TM2 C9 N8 H8 118.500 3.000
TM2 C9 N8 C7 120.000 3.000
TM2 H8 N8 C7 118.500 3.000
TM2 N8 C7 H7C1 109.470 3.000
TM2 N8 C7 H7C2 109.470 3.000
TM2 N8 C7 C5 109.500 3.000
TM2 H7C1 C7 H7C2 107.900 3.000
TM2 H7C1 C7 C5 109.470 3.000
TM2 H7C2 C7 C5 109.470 3.000
TM2 C7 C5 C6 120.000 3.000
TM2 C7 C5 C4 120.000 3.000
TM2 C6 C5 C4 120.000 3.000
TM2 C5 C6 H6 120.000 3.000
TM2 C5 C6 N1 120.000 3.000
TM2 H6 C6 N1 120.000 3.000
TM2 C5 C4 O4 120.000 3.000
TM2 C5 C4 N3 120.000 3.000
TM2 O4 C4 N3 120.000 3.000
TM2 C4 N3 H3 120.000 3.000
TM2 C4 N3 C2 120.000 3.000
TM2 H3 N3 C2 120.000 3.000
TM2 N3 C2 O2 120.000 3.000
TM2 N3 C2 N1 120.000 3.000
TM2 O2 C2 N1 120.000 3.000
TM2 C2 N1 "C1'" 120.000 3.000
TM2 C2 N1 C6 120.000 3.000
TM2 "C1'" N1 C6 120.000 3.000
TM2 N1 "C1'" "H1'" 109.470 3.000
TM2 N1 "C1'" "O4'" 109.470 3.000
TM2 N1 "C1'" "C2'" 109.470 3.000
TM2 "H1'" "C1'" "O4'" 109.470 3.000
TM2 "H1'" "C1'" "C2'" 108.340 3.000
TM2 "O4'" "C1'" "C2'" 109.470 3.000
TM2 "C1'" "O4'" "C4'" 111.800 3.000
TM2 "C1'" "C2'" "H2'" 108.340 3.000
TM2 "C1'" "C2'" "O2'" 109.470 3.000
TM2 "C1'" "C2'" "C3'" 111.000 3.000
TM2 "H2'" "C2'" "O2'" 109.470 3.000
TM2 "H2'" "C2'" "C3'" 108.340 3.000
TM2 "O2'" "C2'" "C3'" 109.470 3.000
TM2 "C2'" "O2'" HA 109.470 3.000
TM2 "C2'" "C3'" "H3'" 108.340 3.000
TM2 "C2'" "C3'" "O3'" 109.470 3.000
TM2 "C2'" "C3'" "C4'" 111.000 3.000
TM2 "H3'" "C3'" "O3'" 109.470 3.000
TM2 "H3'" "C3'" "C4'" 108.340 3.000
TM2 "O3'" "C3'" "C4'" 109.470 3.000
TM2 "C3'" "O3'" HB 109.470 3.000
TM2 "C3'" "C4'" "H4'" 108.340 3.000
TM2 "C3'" "C4'" "C5'" 111.000 3.000
TM2 "C3'" "C4'" "O4'" 109.470 3.000
TM2 "H4'" "C4'" "C5'" 108.340 3.000
TM2 "H4'" "C4'" "O4'" 109.470 3.000
TM2 "C5'" "C4'" "O4'" 109.470 3.000
TM2 "C4'" "C5'" "H5'1" 109.470 3.000
TM2 "C4'" "C5'" "H5'2" 109.470 3.000
TM2 "C4'" "C5'" "O5'" 109.470 3.000
TM2 "H5'1" "C5'" "H5'2" 107.900 3.000
TM2 "H5'1" "C5'" "O5'" 109.470 3.000
TM2 "H5'2" "C5'" "O5'" 109.470 3.000
TM2 "C5'" "O5'" P 120.500 3.000
TM2 "O5'" P O1P 108.200 3.000
TM2 "O5'" P O2P 108.200 3.000
TM2 "O5'" P O3P 108.200 3.000
TM2 O1P P O2P 119.900 3.000
TM2 O1P P O3P 119.900 3.000
TM2 O2P P O3P 119.900 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
TM2 var_1 O2S S12 O3S H3S -63.916 20.000 1
TM2 var_2 O2S S12 C11 C9 68.368 20.000 1
TM2 var_3 S12 C11 C9 N8 179.979 20.000 3
TM2 var_4 C11 C9 N8 C7 179.960 20.000 3
TM2 var_5 C9 N8 C7 C5 -179.997 20.000 3
TM2 var_6 N8 C7 C5 C4 -84.946 20.000 2
TM2 CONST_1 C7 C5 C6 N1 180.000 0.000 0
TM2 CONST_2 C7 C5 C4 N3 180.000 0.000 0
TM2 CONST_3 C5 C4 N3 C2 0.000 0.000 0
TM2 CONST_4 C4 N3 C2 N1 0.000 0.000 0
TM2 CONST_5 N3 C2 N1 "C1'" 180.000 0.000 0
TM2 CONST_6 C2 N1 C6 C5 0.000 0.000 0
TM2 var_7 C2 N1 "C1'" "C2'" -60.772 20.000 1
TM2 var_8 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
TM2 var_9 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
TM2 var_10 "C1'" "C2'" "O2'" HA -179.922 20.000 1
TM2 var_11 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
TM2 var_12 "C2'" "C3'" "O3'" HB 65.298 20.000 1
TM2 var_13 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
TM2 var_14 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
TM2 var_15 "C3'" "C4'" "C5'" "O5'" -175.716 20.000 3
TM2 var_16 "C4'" "C5'" "O5'" P 179.984 20.000 1
TM2 var_17 "C5'" "O5'" P O3P 65.000 20.000 1
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
TM2 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TM2 chir_02 "C1'" "O4'" N1 "C2'" negativ
TM2 chir_03 "C2'" "C1'" "O2'" "C3'" positiv
TM2 chir_04 "C3'" "C4'" "C2'" "O3'" positiv
TM2 chir_05 S12 C11 O1S O2S negativ
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
TM2 plan-1 N1 0.020
TM2 plan-1 "C1'" 0.020
TM2 plan-1 C6 0.020
TM2 plan-1 C2 0.020
TM2 plan-1 N3 0.020
TM2 plan-1 C4 0.020
TM2 plan-1 C5 0.020
TM2 plan-1 H6 0.020
TM2 plan-1 O2 0.020
TM2 plan-1 H3 0.020
TM2 plan-1 O4 0.020
TM2 plan-1 C7 0.020
TM2 plan-2 N8 0.020
TM2 plan-2 C7 0.020
TM2 plan-2 C9 0.020
TM2 plan-2 H8 0.020
# ------------------------------------------------------
|
