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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
TPZ TPZ 'O-phosphono-N-(5-sulfanylpentanoyl)-' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPZ
#
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
TPZ OXT O OC -0.500 0.000 0.000 0.000
TPZ C C C 0.000 -1.158 0.427 -0.206
TPZ O O OC -0.500 -1.456 0.918 -1.317
TPZ CA C CH1 0.000 -2.196 0.343 0.884
TPZ HA H H 0.000 -1.854 0.911 1.760
TPZ CB C CH1 0.000 -2.406 -1.121 1.277
TPZ HB H H 0.000 -1.483 -1.516 1.724
TPZ CG C CH3 0.000 -3.545 -1.218 2.293
TPZ HGB H H 0.000 -3.691 -2.231 2.566
TPZ HGA H H 0.000 -3.300 -0.653 3.156
TPZ HG H H 0.000 -4.436 -0.837 1.864
TPZ O4P O O2 0.000 -2.737 -1.883 0.115
TPZ P P P 0.000 -1.848 -3.121 -0.404
TPZ O3P O OP -0.666 -0.488 -2.619 -0.837
TPZ O2P O OP -0.666 -1.681 -4.127 0.714
TPZ O1P O OP -0.666 -2.540 -3.781 -1.577
TPZ N N NH1 0.000 -3.459 0.904 0.400
TPZ HN H H 0.000 -4.166 0.296 0.012
TPZ C1 C C 0.000 -3.678 2.232 0.472
TPZ O1 O O 0.000 -2.829 2.962 0.937
TPZ C2 C CH2 0.000 -4.977 2.810 -0.027
TPZ H2 H H 0.000 -5.807 2.373 0.532
TPZ H2A H H 0.000 -5.094 2.579 -1.088
TPZ C3 C CH2 0.000 -4.970 4.327 0.169
TPZ H3 H H 0.000 -4.139 4.762 -0.391
TPZ H3A H H 0.000 -4.852 4.556 1.230
TPZ C4 C CH2 0.000 -6.289 4.914 -0.337
TPZ H4 H H 0.000 -7.119 4.478 0.223
TPZ H4A H H 0.000 -6.407 4.682 -1.398
TPZ C5 C CH2 0.000 -6.281 6.431 -0.143
TPZ H5 H H 0.000 -5.450 6.864 -0.703
TPZ H5A H H 0.000 -6.162 6.660 0.918
TPZ S5 S SH1 0.000 -7.845 7.126 -0.742
TPZ HS5 H H 0.000 -7.554 8.392 -0.454
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
TPZ OXT n/a C START
TPZ C OXT CA .
TPZ O C . .
TPZ CA C N .
TPZ HA CA . .
TPZ CB CA O4P .
TPZ HB CB . .
TPZ CG CB HG .
TPZ HGB CG . .
TPZ HGA CG . .
TPZ HG CG . .
TPZ O4P CB P .
TPZ P O4P O1P .
TPZ O3P P . .
TPZ O2P P . .
TPZ O1P P . .
TPZ N CA C1 .
TPZ HN N . .
TPZ C1 N C2 .
TPZ O1 C1 . .
TPZ C2 C1 C3 .
TPZ H2 C2 . .
TPZ H2A C2 . .
TPZ C3 C2 C4 .
TPZ H3 C3 . .
TPZ H3A C3 . .
TPZ C4 C3 C5 .
TPZ H4 C4 . .
TPZ H4A C4 . .
TPZ C5 C4 S5 .
TPZ H5 C5 . .
TPZ H5A C5 . .
TPZ S5 C5 HS5 .
TPZ HS5 S5 . END
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
TPZ CA C single 1.500 0.020
TPZ O C deloc 1.250 0.020
TPZ C OXT deloc 1.250 0.020
TPZ C1 N single 1.330 0.020
TPZ N CA single 1.450 0.020
TPZ HN N single 1.010 0.020
TPZ O2P P deloc 1.510 0.020
TPZ O3P P deloc 1.510 0.020
TPZ P O4P single 1.610 0.020
TPZ O1P P deloc 1.510 0.020
TPZ C2 C1 single 1.510 0.020
TPZ O1 C1 double 1.220 0.020
TPZ C3 C2 single 1.524 0.020
TPZ H2 C2 single 1.092 0.020
TPZ H2A C2 single 1.092 0.020
TPZ C4 C3 single 1.524 0.020
TPZ H3 C3 single 1.092 0.020
TPZ H3A C3 single 1.092 0.020
TPZ C5 C4 single 1.524 0.020
TPZ H4 C4 single 1.092 0.020
TPZ H4A C4 single 1.092 0.020
TPZ S5 C5 single 1.810 0.020
TPZ H5 C5 single 1.092 0.020
TPZ H5A C5 single 1.092 0.020
TPZ HS5 S5 single 1.330 0.020
TPZ CB CA single 1.524 0.020
TPZ HA CA single 1.099 0.020
TPZ CG CB single 1.524 0.020
TPZ O4P CB single 1.426 0.020
TPZ HB CB single 1.099 0.020
TPZ HG CG single 1.059 0.020
TPZ HGA CG single 1.059 0.020
TPZ HGB CG 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
TPZ OXT C O 123.000 3.000
TPZ OXT C CA 118.500 3.000
TPZ O C CA 118.500 3.000
TPZ C CA HA 108.810 3.000
TPZ C CA CB 109.470 3.000
TPZ C CA N 111.600 3.000
TPZ HA CA CB 108.340 3.000
TPZ HA CA N 108.550 3.000
TPZ CB CA N 110.000 3.000
TPZ CA CB HB 108.340 3.000
TPZ CA CB CG 111.000 3.000
TPZ CA CB O4P 109.470 3.000
TPZ HB CB CG 108.340 3.000
TPZ HB CB O4P 109.470 3.000
TPZ CG CB O4P 109.470 3.000
TPZ CB CG HGB 109.470 3.000
TPZ CB CG HGA 109.470 3.000
TPZ CB CG HG 109.470 3.000
TPZ HGB CG HGA 109.470 3.000
TPZ HGB CG HG 109.470 3.000
TPZ HGA CG HG 109.470 3.000
TPZ CB O4P P 120.500 3.000
TPZ O4P P O3P 108.200 3.000
TPZ O4P P O2P 108.200 3.000
TPZ O4P P O1P 108.200 3.000
TPZ O3P P O2P 119.900 3.000
TPZ O3P P O1P 119.900 3.000
TPZ O2P P O1P 119.900 3.000
TPZ CA N HN 118.500 3.000
TPZ CA N C1 121.500 3.000
TPZ HN N C1 120.000 3.000
TPZ N C1 O1 123.000 3.000
TPZ N C1 C2 116.500 3.000
TPZ O1 C1 C2 120.500 3.000
TPZ C1 C2 H2 109.470 3.000
TPZ C1 C2 H2A 109.470 3.000
TPZ C1 C2 C3 109.470 3.000
TPZ H2 C2 H2A 107.900 3.000
TPZ H2 C2 C3 109.470 3.000
TPZ H2A C2 C3 109.470 3.000
TPZ C2 C3 H3 109.470 3.000
TPZ C2 C3 H3A 109.470 3.000
TPZ C2 C3 C4 111.000 3.000
TPZ H3 C3 H3A 107.900 3.000
TPZ H3 C3 C4 109.470 3.000
TPZ H3A C3 C4 109.470 3.000
TPZ C3 C4 H4 109.470 3.000
TPZ C3 C4 H4A 109.470 3.000
TPZ C3 C4 C5 111.000 3.000
TPZ H4 C4 H4A 107.900 3.000
TPZ H4 C4 C5 109.470 3.000
TPZ H4A C4 C5 109.470 3.000
TPZ C4 C5 H5 109.470 3.000
TPZ C4 C5 H5A 109.470 3.000
TPZ C4 C5 S5 109.470 3.000
TPZ H5 C5 H5A 107.900 3.000
TPZ H5 C5 S5 109.470 3.000
TPZ H5A C5 S5 109.470 3.000
TPZ C5 S5 HS5 96.000 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
TPZ var_1 OXT C CA N 179.987 20.000 3
TPZ var_2 C CA CB O4P -54.978 20.000 3
TPZ var_3 CA CB CG HG 60.008 20.000 3
TPZ var_4 CA CB O4P P 120.009 20.000 1
TPZ var_5 CB O4P P O1P 174.977 20.000 1
TPZ var_6 C CA N C1 -84.963 20.000 3
TPZ CONST_1 CA N C1 C2 180.000 0.000 0
TPZ var_7 N C1 C2 C3 179.980 20.000 3
TPZ var_8 C1 C2 C3 C4 -179.983 20.000 3
TPZ var_9 C2 C3 C4 C5 -179.944 20.000 3
TPZ var_10 C3 C4 C5 S5 -179.987 20.000 3
TPZ var_11 C4 C5 S5 HS5 179.963 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
TPZ chir_01 CA C N CB negativ
TPZ chir_02 CB CA CG O4P 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
TPZ plan-1 C 0.020
TPZ plan-1 O 0.020
TPZ plan-1 CA 0.020
TPZ plan-1 OXT 0.020
TPZ plan-2 N 0.020
TPZ plan-2 C1 0.020
TPZ plan-2 CA 0.020
TPZ plan-2 HN 0.020
TPZ plan-3 C1 0.020
TPZ plan-3 N 0.020
TPZ plan-3 O1 0.020
TPZ plan-3 C2 0.020
TPZ plan-3 HN 0.020
# ------------------------------------------------------
|
