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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
TPY TPY '(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPY
#
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
TPY OF O O 0.000 0.000 0.000 0.000
TPY NJ N N 1.000 -0.720 -0.647 0.740
TPY OE O O -1.000 -0.272 -1.110 1.773
TPY CI C CR6 0.000 -2.138 -0.872 0.381
TPY CH1 C CR16 0.000 -2.955 -1.606 1.220
TPY HH1 H H 0.000 -2.557 -2.018 2.139
TPY CG1 C CR16 0.000 -4.280 -1.815 0.885
TPY HG1 H H 0.000 -4.920 -2.391 1.541
TPY CH2 C CR16 0.000 -2.646 -0.346 -0.793
TPY HH2 H H 0.000 -2.007 0.233 -1.448
TPY CG2 C CR16 0.000 -3.970 -0.559 -1.130
TPY HG2 H H 0.000 -4.366 -0.154 -2.053
TPY CF C CR6 0.000 -4.788 -1.289 -0.288
TPY S S ST 0.000 -6.477 -1.555 -0.715
TPY OC O OS 0.000 -6.876 -2.718 -0.003
TPY OD O OS 0.000 -6.551 -1.388 -2.124
TPY N N NH1 0.000 -7.354 -0.308 -0.068
TPY HN1 H H 0.000 -8.033 -0.491 0.657
TPY CK C CH2 0.000 -7.144 1.061 -0.546
TPY HK2 H H 0.000 -7.099 1.062 -1.637
TPY HK1 H H 0.000 -6.204 1.446 -0.144
TPY CB C CH1 0.000 -8.301 1.947 -0.080
TPY HB H H 0.000 -9.253 1.509 -0.409
TPY CC C C 0.000 -8.286 2.044 1.424
TPY OB O OC -0.500 -8.161 3.158 1.979
TPY OA O OC -0.500 -8.399 1.009 2.118
TPY CA C CH1 0.000 -8.146 3.345 -0.682
TPY HA H H 0.000 -7.194 3.783 -0.352
TPY C C C1 0.000 -8.160 3.248 -2.186
TPY H H H 0.000 -9.019 2.840 -2.692
TPY O O O 0.000 -7.208 3.628 -2.824
TPY CD C CH2 0.000 -9.303 4.231 -0.217
TPY HD2 H H 0.000 -9.347 4.229 0.874
TPY HD1 H H 0.000 -10.242 3.844 -0.619
TPY CE C CH3 0.000 -9.084 5.661 -0.717
TPY HE1 H H 0.000 -9.885 6.278 -0.397
TPY HE2 H H 0.000 -8.173 6.039 -0.328
TPY HE3 H H 0.000 -9.040 5.666 -1.776
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
TPY OF n/a NJ START
TPY NJ OF CI .
TPY OE NJ . .
TPY CI NJ CH2 .
TPY CH1 CI CG1 .
TPY HH1 CH1 . .
TPY CG1 CH1 HG1 .
TPY HG1 CG1 . .
TPY CH2 CI CG2 .
TPY HH2 CH2 . .
TPY CG2 CH2 CF .
TPY HG2 CG2 . .
TPY CF CG2 S .
TPY S CF N .
TPY OC S . .
TPY OD S . .
TPY N S CK .
TPY HN1 N . .
TPY CK N CB .
TPY HK2 CK . .
TPY HK1 CK . .
TPY CB CK CA .
TPY HB CB . .
TPY CC CB OA .
TPY OB CC . .
TPY OA CC . .
TPY CA CB CD .
TPY HA CA . .
TPY C CA O .
TPY H C . .
TPY O C . .
TPY CD CA CE .
TPY HD2 CD . .
TPY HD1 CD . .
TPY CE CD HE3 .
TPY HE1 CE . .
TPY HE2 CE . .
TPY HE3 CE . END
TPY 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
TPY C CA single 1.510 0.020
TPY O C double 1.220 0.020
TPY H C single 1.077 0.020
TPY CA CB single 1.524 0.020
TPY CD CA single 1.524 0.020
TPY HA CA single 1.099 0.020
TPY CC CB single 1.500 0.020
TPY CB CK single 1.524 0.020
TPY HB CB single 1.099 0.020
TPY OA CC deloc 1.250 0.020
TPY OB CC deloc 1.250 0.020
TPY CE CD single 1.513 0.020
TPY HD2 CD single 1.092 0.020
TPY HD1 CD single 1.092 0.020
TPY HE3 CE single 1.059 0.020
TPY HE2 CE single 1.059 0.020
TPY HE1 CE single 1.059 0.020
TPY OC S double 1.436 0.020
TPY OD S double 1.436 0.020
TPY N S single 1.600 0.020
TPY S CF single 1.595 0.020
TPY CK N single 1.450 0.020
TPY HN1 N single 1.010 0.020
TPY HK2 CK single 1.092 0.020
TPY HK1 CK single 1.092 0.020
TPY CF CG1 double 1.390 0.020
TPY CF CG2 single 1.390 0.020
TPY CG1 CH1 single 1.390 0.020
TPY HG1 CG1 single 1.083 0.020
TPY CG2 CH2 double 1.390 0.020
TPY HG2 CG2 single 1.083 0.020
TPY CH1 CI double 1.390 0.020
TPY HH1 CH1 single 1.083 0.020
TPY CH2 CI single 1.390 0.020
TPY HH2 CH2 single 1.083 0.020
TPY CI NJ single 1.400 0.020
TPY OE NJ single 1.400 0.020
TPY NJ OF double 1.220 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
TPY OF NJ OE 120.000 3.000
TPY OF NJ CI 120.000 3.000
TPY OE NJ CI 120.000 3.000
TPY NJ CI CH1 120.000 3.000
TPY NJ CI CH2 120.000 3.000
TPY CH1 CI CH2 120.000 3.000
TPY CI CH1 HH1 120.000 3.000
TPY CI CH1 CG1 120.000 3.000
TPY HH1 CH1 CG1 120.000 3.000
TPY CH1 CG1 HG1 120.000 3.000
TPY CH1 CG1 CF 120.000 3.000
TPY HG1 CG1 CF 120.000 3.000
TPY CI CH2 HH2 120.000 3.000
TPY CI CH2 CG2 120.000 3.000
TPY HH2 CH2 CG2 120.000 3.000
TPY CH2 CG2 HG2 120.000 3.000
TPY CH2 CG2 CF 120.000 3.000
TPY HG2 CG2 CF 120.000 3.000
TPY CG2 CF S 120.000 3.000
TPY CG2 CF CG1 120.000 3.000
TPY S CF CG1 120.000 3.000
TPY CF S OC 109.500 3.000
TPY CF S OD 109.500 3.000
TPY CF S N 109.500 3.000
TPY OC S OD 109.500 3.000
TPY OC S N 109.500 3.000
TPY OD S N 109.500 3.000
TPY S N HN1 120.000 3.000
TPY S N CK 120.000 3.000
TPY HN1 N CK 118.500 3.000
TPY N CK HK2 109.470 3.000
TPY N CK HK1 109.470 3.000
TPY N CK CB 110.000 3.000
TPY HK2 CK HK1 107.900 3.000
TPY HK2 CK CB 109.470 3.000
TPY HK1 CK CB 109.470 3.000
TPY CK CB HB 108.340 3.000
TPY CK CB CC 109.470 3.000
TPY CK CB CA 111.000 3.000
TPY HB CB CC 108.810 3.000
TPY HB CB CA 108.340 3.000
TPY CC CB CA 109.470 3.000
TPY CB CC OB 118.500 3.000
TPY CB CC OA 118.500 3.000
TPY OB CC OA 123.000 3.000
TPY CB CA HA 108.340 3.000
TPY CB CA C 109.470 3.000
TPY CB CA CD 111.000 3.000
TPY HA CA C 108.810 3.000
TPY HA CA CD 108.340 3.000
TPY C CA CD 109.470 3.000
TPY CA C H 120.000 3.000
TPY CA C O 120.500 3.000
TPY H C O 123.000 3.000
TPY CA CD HD2 109.470 3.000
TPY CA CD HD1 109.470 3.000
TPY CA CD CE 111.000 3.000
TPY HD2 CD HD1 107.900 3.000
TPY HD2 CD CE 109.470 3.000
TPY HD1 CD CE 109.470 3.000
TPY CD CE HE1 109.470 3.000
TPY CD CE HE2 109.470 3.000
TPY CD CE HE3 109.470 3.000
TPY HE1 CE HE2 109.470 3.000
TPY HE1 CE HE3 109.470 3.000
TPY 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
TPY var_1 OF NJ CI CH2 -0.080 20.000 1
TPY CONST_1 NJ CI CH1 CG1 180.000 0.000 0
TPY CONST_2 CI CH1 CG1 CF 0.000 0.000 0
TPY CONST_3 NJ CI CH2 CG2 180.000 0.000 0
TPY CONST_4 CI CH2 CG2 CF 0.000 0.000 0
TPY CONST_5 CH2 CG2 CF S 180.000 0.000 0
TPY CONST_6 CG2 CF CG1 CH1 0.000 0.000 0
TPY var_2 CG2 CF S N -90.286 20.000 1
TPY var_3 CF S N CK 65.022 20.000 1
TPY var_4 S N CK CB 165.030 20.000 3
TPY var_5 N CK CB CA -175.019 20.000 3
TPY var_6 CK CB CC OA -60.026 20.000 3
TPY var_7 CK CB CA CD 179.970 20.000 3
TPY var_8 CB CA C O -120.001 20.000 1
TPY var_9 CB CA CD CE 175.030 20.000 3
TPY var_10 CA CD CE HE3 59.973 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
TPY chir_01 CA C CB CD positiv
TPY chir_02 CB CA CC CK positiv
TPY chir_03 S OC OD N 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
TPY plan-1 C 0.020
TPY plan-1 CA 0.020
TPY plan-1 O 0.020
TPY plan-1 H 0.020
TPY plan-2 CC 0.020
TPY plan-2 CB 0.020
TPY plan-2 OA 0.020
TPY plan-2 OB 0.020
TPY plan-3 N 0.020
TPY plan-3 S 0.020
TPY plan-3 CK 0.020
TPY plan-3 HN1 0.020
TPY plan-4 CF 0.020
TPY plan-4 S 0.020
TPY plan-4 CG1 0.020
TPY plan-4 CG2 0.020
TPY plan-4 CH1 0.020
TPY plan-4 CH2 0.020
TPY plan-4 CI 0.020
TPY plan-4 HG1 0.020
TPY plan-4 HG2 0.020
TPY plan-4 HH1 0.020
TPY plan-4 HH2 0.020
TPY plan-4 NJ 0.020
TPY plan-5 NJ 0.020
TPY plan-5 CI 0.020
TPY plan-5 OE 0.020
TPY plan-5 OF 0.020
# ------------------------------------------------------
|
