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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
TPX TPX '(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENY' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPX
#
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
TPX OD O OS 0.000 0.000 0.000 0.000
TPX S S ST 0.000 -1.053 -0.950 0.093
TPX OC O OS 0.000 -1.041 -2.247 -0.486
TPX CF C CR6 0.000 -1.324 -1.198 1.816
TPX CG2 C CR16 0.000 -0.932 -0.231 2.722
TPX HG2 H H 0.000 -0.454 0.676 2.374
TPX CH2 C CR16 0.000 -1.149 -0.423 4.073
TPX HH2 H H 0.000 -0.848 0.337 4.784
TPX CI C CR6 0.000 -1.750 -1.585 4.519
TPX CJ C CH3 0.000 -1.983 -1.796 5.993
TPX HJ1 H H 0.000 -2.128 -0.859 6.465
TPX HJ2 H H 0.000 -2.843 -2.397 6.133
TPX HJ3 H H 0.000 -1.142 -2.279 6.419
TPX CH1 C CR16 0.000 -2.137 -2.554 3.613
TPX HH1 H H 0.000 -2.607 -3.465 3.962
TPX CG1 C CR16 0.000 -1.924 -2.360 2.261
TPX HG1 H H 0.000 -2.228 -3.118 1.551
TPX N N NH1 0.000 -2.395 -0.197 -0.517
TPX HN1 H H 0.000 -2.935 -0.640 -1.247
TPX CK C CH2 0.000 -2.798 1.112 0.002
TPX HK2 H H 0.000 -1.993 1.831 -0.160
TPX HK1 H H 0.000 -3.003 1.031 1.072
TPX CB C CH1 0.000 -4.059 1.582 -0.726
TPX HB H H 0.000 -3.852 1.661 -1.802
TPX CC C C 0.000 -5.169 0.587 -0.500
TPX OB O OC -0.500 -6.229 0.949 0.057
TPX OA O OC -0.500 -5.030 -0.599 -0.871
TPX CA C CH1 0.000 -4.481 2.948 -0.186
TPX HA H H 0.000 -4.688 2.869 0.891
TPX C C C1 0.000 -3.372 3.943 -0.411
TPX H H H 0.000 -3.032 4.153 -1.411
TPX O O O 0.000 -2.863 4.504 0.530
TPX CD C CH2 0.000 -5.742 3.418 -0.913
TPX HD2 H H 0.000 -6.546 2.697 -0.751
TPX HD1 H H 0.000 -5.536 3.498 -1.983
TPX CE C CH3 0.000 -6.165 4.785 -0.371
TPX HE1 H H 0.000 -6.366 4.711 0.667
TPX HE2 H H 0.000 -5.385 5.487 -0.527
TPX HE3 H H 0.000 -7.038 5.115 -0.874
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
TPX OD n/a S START
TPX S OD N .
TPX OC S . .
TPX CF S CG2 .
TPX CG2 CF CH2 .
TPX HG2 CG2 . .
TPX CH2 CG2 CI .
TPX HH2 CH2 . .
TPX CI CH2 CH1 .
TPX CJ CI HJ3 .
TPX HJ1 CJ . .
TPX HJ2 CJ . .
TPX HJ3 CJ . .
TPX CH1 CI CG1 .
TPX HH1 CH1 . .
TPX CG1 CH1 HG1 .
TPX HG1 CG1 . .
TPX N S CK .
TPX HN1 N . .
TPX CK N CB .
TPX HK2 CK . .
TPX HK1 CK . .
TPX CB CK CA .
TPX HB CB . .
TPX CC CB OA .
TPX OB CC . .
TPX OA CC . .
TPX CA CB CD .
TPX HA CA . .
TPX C CA O .
TPX H C . .
TPX O C . .
TPX CD CA CE .
TPX HD2 CD . .
TPX HD1 CD . .
TPX CE CD HE3 .
TPX HE1 CE . .
TPX HE2 CE . .
TPX HE3 CE . END
TPX CF CG1 . 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
TPX C CA single 1.510 0.020
TPX O C double 1.220 0.020
TPX H C single 1.077 0.020
TPX CA CB single 1.524 0.020
TPX CD CA single 1.524 0.020
TPX HA CA single 1.099 0.020
TPX CC CB single 1.500 0.020
TPX CB CK single 1.524 0.020
TPX HB CB single 1.099 0.020
TPX OA CC deloc 1.250 0.020
TPX OB CC deloc 1.250 0.020
TPX CE CD single 1.513 0.020
TPX HD2 CD single 1.092 0.020
TPX HD1 CD single 1.092 0.020
TPX HE3 CE single 1.059 0.020
TPX HE2 CE single 1.059 0.020
TPX HE1 CE single 1.059 0.020
TPX CK N single 1.450 0.020
TPX HK2 CK single 1.092 0.020
TPX HK1 CK single 1.092 0.020
TPX N S single 1.600 0.020
TPX HN1 N single 1.010 0.020
TPX OC S double 1.436 0.020
TPX S OD double 1.436 0.020
TPX CF S single 1.595 0.020
TPX CF CG1 double 1.390 0.020
TPX CG2 CF single 1.390 0.020
TPX CG1 CH1 single 1.390 0.020
TPX HG1 CG1 single 1.083 0.020
TPX CH2 CG2 double 1.390 0.020
TPX HG2 CG2 single 1.083 0.020
TPX CH1 CI double 1.390 0.020
TPX HH1 CH1 single 1.083 0.020
TPX CI CH2 single 1.390 0.020
TPX HH2 CH2 single 1.083 0.020
TPX CJ CI single 1.506 0.020
TPX HJ3 CJ single 1.059 0.020
TPX HJ2 CJ single 1.059 0.020
TPX HJ1 CJ single 1.059 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
TPX OD S OC 109.500 3.000
TPX OD S CF 109.500 3.000
TPX OD S N 109.500 3.000
TPX OC S CF 109.500 3.000
TPX OC S N 109.500 3.000
TPX CF S N 109.500 3.000
TPX S CF CG2 120.000 3.000
TPX S CF CG1 120.000 3.000
TPX CG2 CF CG1 120.000 3.000
TPX CF CG2 HG2 120.000 3.000
TPX CF CG2 CH2 120.000 3.000
TPX HG2 CG2 CH2 120.000 3.000
TPX CG2 CH2 HH2 120.000 3.000
TPX CG2 CH2 CI 120.000 3.000
TPX HH2 CH2 CI 120.000 3.000
TPX CH2 CI CJ 120.000 3.000
TPX CH2 CI CH1 120.000 3.000
TPX CJ CI CH1 120.000 3.000
TPX CI CJ HJ1 109.470 3.000
TPX CI CJ HJ2 109.470 3.000
TPX CI CJ HJ3 109.470 3.000
TPX HJ1 CJ HJ2 109.470 3.000
TPX HJ1 CJ HJ3 109.470 3.000
TPX HJ2 CJ HJ3 109.470 3.000
TPX CI CH1 HH1 120.000 3.000
TPX CI CH1 CG1 120.000 3.000
TPX HH1 CH1 CG1 120.000 3.000
TPX CH1 CG1 HG1 120.000 3.000
TPX CH1 CG1 CF 120.000 3.000
TPX HG1 CG1 CF 120.000 3.000
TPX S N HN1 120.000 3.000
TPX S N CK 120.000 3.000
TPX HN1 N CK 118.500 3.000
TPX N CK HK2 109.470 3.000
TPX N CK HK1 109.470 3.000
TPX N CK CB 110.000 3.000
TPX HK2 CK HK1 107.900 3.000
TPX HK2 CK CB 109.470 3.000
TPX HK1 CK CB 109.470 3.000
TPX CK CB HB 108.340 3.000
TPX CK CB CC 109.470 3.000
TPX CK CB CA 111.000 3.000
TPX HB CB CC 108.810 3.000
TPX HB CB CA 108.340 3.000
TPX CC CB CA 109.470 3.000
TPX CB CC OB 118.500 3.000
TPX CB CC OA 118.500 3.000
TPX OB CC OA 123.000 3.000
TPX CB CA HA 108.340 3.000
TPX CB CA C 109.470 3.000
TPX CB CA CD 111.000 3.000
TPX HA CA C 108.810 3.000
TPX HA CA CD 108.340 3.000
TPX C CA CD 109.470 3.000
TPX CA C H 120.000 3.000
TPX CA C O 120.500 3.000
TPX H C O 123.000 3.000
TPX CA CD HD2 109.470 3.000
TPX CA CD HD1 109.470 3.000
TPX CA CD CE 111.000 3.000
TPX HD2 CD HD1 107.900 3.000
TPX HD2 CD CE 109.470 3.000
TPX HD1 CD CE 109.470 3.000
TPX CD CE HE1 109.470 3.000
TPX CD CE HE2 109.470 3.000
TPX CD CE HE3 109.470 3.000
TPX HE1 CE HE2 109.470 3.000
TPX HE1 CE HE3 109.470 3.000
TPX HE2 CE HE3 109.470 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
TPX var_1 OD S CF CG2 22.332 20.000 1
TPX CONST_1 S CF CG1 CH1 180.000 0.000 0
TPX CONST_2 S CF CG2 CH2 180.000 0.000 0
TPX CONST_3 CF CG2 CH2 CI 0.000 0.000 0
TPX CONST_4 CG2 CH2 CI CH1 0.000 0.000 0
TPX var_2 CH2 CI CJ HJ3 -90.060 20.000 1
TPX CONST_5 CH2 CI CH1 CG1 0.000 0.000 0
TPX CONST_6 CI CH1 CG1 CF 0.000 0.000 0
TPX var_3 OD S N CK -52.617 20.000 1
TPX var_4 S N CK CB 179.983 20.000 3
TPX var_5 N CK CB CA -179.966 20.000 3
TPX var_6 CK CB CC OA -60.007 20.000 3
TPX var_7 CK CB CA CD 180.000 20.000 3
TPX var_8 CB CA C O -119.935 20.000 1
TPX var_9 CB CA CD CE 179.939 20.000 3
TPX var_10 CA CD CE HE3 179.957 20.000 3
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
TPX chir_01 CA C CB CD positiv
TPX chir_02 CB CA CC CK positiv
TPX chir_03 S N OC OD 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
TPX plan-1 C 0.020
TPX plan-1 CA 0.020
TPX plan-1 O 0.020
TPX plan-1 H 0.020
TPX plan-2 CC 0.020
TPX plan-2 CB 0.020
TPX plan-2 OA 0.020
TPX plan-2 OB 0.020
TPX plan-3 N 0.020
TPX plan-3 CK 0.020
TPX plan-3 S 0.020
TPX plan-3 HN1 0.020
TPX plan-4 CF 0.020
TPX plan-4 S 0.020
TPX plan-4 CG1 0.020
TPX plan-4 CG2 0.020
TPX plan-4 CH1 0.020
TPX plan-4 CH2 0.020
TPX plan-4 CI 0.020
TPX plan-4 HG1 0.020
TPX plan-4 HG2 0.020
TPX plan-4 HH1 0.020
TPX plan-4 HH2 0.020
TPX plan-4 CJ 0.020
# ------------------------------------------------------
|
