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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
PMG PMG '"N-({3-HYDROXY-2-METHYL-5-[(PHOSPHON' non-polymer 43 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMG
#
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
PMG OXT O OC -0.500 0.000 0.000 0.000
PMG C C C 0.000 0.000 0.000 0.000
PMG O O OC -0.500 0.000 0.000 0.000
PMG CA C CT 0.000 0.000 0.000 0.000
PMG CB2 C CH3 0.000 0.000 0.000 0.000
PMG HB23 H H 0.000 0.000 0.000 0.000
PMG HB22 H H 0.000 0.000 0.000 0.000
PMG HB21 H H 0.000 0.000 0.000 0.000
PMG CB1 C CH2 0.000 0.000 0.000 0.000
PMG HB11 H H 0.000 0.000 0.000 0.000
PMG HB12 H H 0.000 0.000 0.000 0.000
PMG CG C CH2 0.000 0.000 0.000 0.000
PMG HG1 H H 0.000 0.000 0.000 0.000
PMG HG2 H H 0.000 0.000 0.000 0.000
PMG CD C C 0.000 0.000 0.000 0.000
PMG OE2 O OC -0.500 0.000 0.000 0.000
PMG OE1 O OC -0.500 0.000 0.000 0.000
PMG N N NH1 0.000 0.000 0.000 0.000
PMG HN H H 0.000 0.000 0.000 0.000
PMG C4A C CH2 0.000 0.000 0.000 0.000
PMG H4A1 H H 0.000 0.000 0.000 0.000
PMG H4A2 H H 0.000 0.000 0.000 0.000
PMG C4 C CR6 0.000 0.000 0.000 0.000
PMG C3 C CR6 0.000 0.000 0.000 0.000
PMG O3 O OH1 0.000 0.000 0.000 0.000
PMG HO3 H H 0.000 0.000 0.000 0.000
PMG C2 C CR6 0.000 0.000 0.000 0.000
PMG C2A C CH3 0.000 0.000 0.000 0.000
PMG H2A3 H H 0.000 0.000 0.000 0.000
PMG H2A2 H H 0.000 0.000 0.000 0.000
PMG H2A1 H H 0.000 0.000 0.000 0.000
PMG C5 C CR6 0.000 0.000 0.000 0.000
PMG C6 C CR16 0.000 0.000 0.000 0.000
PMG H6 H H 0.000 0.000 0.000 0.000
PMG N1 N NRD6 0.000 0.000 0.000 0.000
PMG C5A C CH2 0.000 0.000 0.000 0.000
PMG H5A1 H H 0.000 0.000 0.000 0.000
PMG H5A2 H H 0.000 0.000 0.000 0.000
PMG OP4 O O2 0.000 0.000 0.000 0.000
PMG P P P 0.000 0.000 0.000 0.000
PMG OP1 O OP -0.666 0.000 0.000 0.000
PMG OP2 O OP -0.666 0.000 0.000 0.000
PMG OP3 O OP -0.666 0.000 0.000 0.000
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
PMG OXT n/a C START
PMG C OXT CA .
PMG O C . .
PMG CA C N .
PMG CB2 CA HB21 .
PMG HB23 CB2 . .
PMG HB22 CB2 . .
PMG HB21 CB2 . .
PMG CB1 CA CG .
PMG HB11 CB1 . .
PMG HB12 CB1 . .
PMG CG CB1 CD .
PMG HG1 CG . .
PMG HG2 CG . .
PMG CD CG OE1 .
PMG OE2 CD . .
PMG OE1 CD . .
PMG N CA C4A .
PMG HN N . .
PMG C4A N C4 .
PMG H4A1 C4A . .
PMG H4A2 C4A . .
PMG C4 C4A C5 .
PMG C3 C4 C2 .
PMG O3 C3 HO3 .
PMG HO3 O3 . .
PMG C2 C3 C2A .
PMG C2A C2 H2A1 .
PMG H2A3 C2A . .
PMG H2A2 C2A . .
PMG H2A1 C2A . .
PMG C5 C4 C5A .
PMG C6 C5 N1 .
PMG H6 C6 . .
PMG N1 C6 . .
PMG C5A C5 OP4 .
PMG H5A1 C5A . .
PMG H5A2 C5A . .
PMG OP4 C5A P .
PMG P OP4 OP3 .
PMG OP1 P . .
PMG OP2 P . .
PMG OP3 P . END
PMG 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
PMG N1 C2 single 1.350 0.020
PMG N1 C6 double 1.337 0.020
PMG C2A C2 single 1.506 0.020
PMG C2 C3 double 1.487 0.020
PMG H2A1 C2A single 1.059 0.020
PMG H2A2 C2A single 1.059 0.020
PMG H2A3 C2A single 1.059 0.020
PMG O3 C3 single 1.362 0.020
PMG C3 C4 single 1.487 0.020
PMG HO3 O3 single 0.967 0.020
PMG C4 C4A single 1.511 0.020
PMG C5 C4 double 1.487 0.020
PMG C4A N single 1.450 0.020
PMG H4A1 C4A single 1.092 0.020
PMG H4A2 C4A single 1.092 0.020
PMG C6 C5 single 1.390 0.020
PMG C5A C5 single 1.511 0.020
PMG H6 C6 single 1.083 0.020
PMG OP4 C5A single 1.426 0.020
PMG H5A1 C5A single 1.092 0.020
PMG H5A2 C5A single 1.092 0.020
PMG P OP4 single 1.610 0.020
PMG OP1 P deloc 1.510 0.020
PMG OP2 P deloc 1.510 0.020
PMG OP3 P deloc 1.510 0.020
PMG N CA single 1.450 0.020
PMG HN N single 1.010 0.020
PMG CB2 CA single 1.524 0.020
PMG CB1 CA single 1.524 0.020
PMG CA C single 1.507 0.020
PMG HB21 CB2 single 1.059 0.020
PMG HB22 CB2 single 1.059 0.020
PMG HB23 CB2 single 1.059 0.020
PMG CG CB1 single 1.524 0.020
PMG HB11 CB1 single 1.092 0.020
PMG HB12 CB1 single 1.092 0.020
PMG CD CG single 1.510 0.020
PMG HG1 CG single 1.092 0.020
PMG HG2 CG single 1.092 0.020
PMG OE1 CD deloc 1.250 0.020
PMG OE2 CD deloc 1.250 0.020
PMG O C deloc 1.250 0.020
PMG C OXT deloc 1.250 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
PMG OXT C O 123.000 3.000
PMG OXT C CA 118.500 3.000
PMG O C CA 118.500 3.000
PMG C CA CB2 109.470 3.000
PMG C CA CB1 109.470 3.000
PMG C CA N 111.600 3.000
PMG CB2 CA CB1 111.000 3.000
PMG CB2 CA N 110.000 3.000
PMG CB1 CA N 110.000 3.000
PMG CA CB2 HB23 109.470 3.000
PMG CA CB2 HB22 109.470 3.000
PMG CA CB2 HB21 109.470 3.000
PMG HB23 CB2 HB22 109.470 3.000
PMG HB23 CB2 HB21 109.470 3.000
PMG HB22 CB2 HB21 109.470 3.000
PMG CA CB1 HB11 109.470 3.000
PMG CA CB1 HB12 109.470 3.000
PMG CA CB1 CG 111.000 3.000
PMG HB11 CB1 HB12 107.900 3.000
PMG HB11 CB1 CG 109.470 3.000
PMG HB12 CB1 CG 109.470 3.000
PMG CB1 CG HG1 109.470 3.000
PMG CB1 CG HG2 109.470 3.000
PMG CB1 CG CD 109.470 3.000
PMG HG1 CG HG2 107.900 3.000
PMG HG1 CG CD 109.470 3.000
PMG HG2 CG CD 109.470 3.000
PMG CG CD OE2 118.500 3.000
PMG CG CD OE1 118.500 3.000
PMG OE2 CD OE1 123.000 3.000
PMG CA N HN 118.500 3.000
PMG CA N C4A 120.000 3.000
PMG HN N C4A 118.500 3.000
PMG N C4A H4A1 109.470 3.000
PMG N C4A H4A2 109.470 3.000
PMG N C4A C4 109.500 3.000
PMG H4A1 C4A H4A2 107.900 3.000
PMG H4A1 C4A C4 109.470 3.000
PMG H4A2 C4A C4 109.470 3.000
PMG C4A C4 C3 120.000 3.000
PMG C4A C4 C5 120.000 3.000
PMG C3 C4 C5 120.000 3.000
PMG C4 C3 O3 120.000 3.000
PMG C4 C3 C2 120.000 3.000
PMG O3 C3 C2 120.000 3.000
PMG C3 O3 HO3 109.470 3.000
PMG C3 C2 C2A 120.000 3.000
PMG C3 C2 N1 120.000 3.000
PMG C2A C2 N1 120.000 3.000
PMG C2 C2A H2A3 109.470 3.000
PMG C2 C2A H2A2 109.470 3.000
PMG C2 C2A H2A1 109.470 3.000
PMG H2A3 C2A H2A2 109.470 3.000
PMG H2A3 C2A H2A1 109.470 3.000
PMG H2A2 C2A H2A1 109.470 3.000
PMG C4 C5 C6 120.000 3.000
PMG C4 C5 C5A 120.000 3.000
PMG C6 C5 C5A 120.000 3.000
PMG C5 C6 H6 120.000 3.000
PMG C5 C6 N1 120.000 3.000
PMG H6 C6 N1 120.000 3.000
PMG C6 N1 C2 120.000 3.000
PMG C5 C5A H5A1 109.470 3.000
PMG C5 C5A H5A2 109.470 3.000
PMG C5 C5A OP4 109.470 3.000
PMG H5A1 C5A H5A2 107.900 3.000
PMG H5A1 C5A OP4 109.470 3.000
PMG H5A2 C5A OP4 109.470 3.000
PMG C5A OP4 P 120.500 3.000
PMG OP4 P OP1 108.200 3.000
PMG OP4 P OP2 108.200 3.000
PMG OP4 P OP3 108.200 3.000
PMG OP1 P OP2 119.900 3.000
PMG OP1 P OP3 119.900 3.000
PMG OP2 P OP3 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
PMG var_1 OXT C CA N 0.000 20.000 1
PMG var_2 C CA CB2 HB21 0.000 20.000 1
PMG var_3 C CA CB1 CG 0.000 20.000 1
PMG var_4 CA CB1 CG CD 0.000 20.000 3
PMG var_5 CB1 CG CD OE1 0.000 20.000 3
PMG var_6 C CA N C4A 0.000 20.000 1
PMG var_7 CA N C4A C4 0.000 20.000 3
PMG var_8 N C4A C4 C5 0.000 20.000 2
PMG CONST_1 C4A C4 C3 C2 0.000 0.000 0
PMG var_9 C4 C3 O3 HO3 0.000 20.000 1
PMG CONST_2 C4 C3 C2 C2A 0.000 0.000 0
PMG var_10 C3 C2 C2A H2A1 0.000 20.000 1
PMG CONST_3 C4A C4 C5 C5A 0.000 0.000 0
PMG CONST_4 C4 C5 C6 N1 0.000 0.000 0
PMG CONST_5 C5 C6 N1 C2 0.000 0.000 0
PMG CONST_6 C6 N1 C2 C3 0.000 0.000 0
PMG var_11 C4 C5 C5A OP4 0.000 20.000 2
PMG var_12 C5 C5A OP4 P 0.000 20.000 1
PMG var_13 C5A OP4 P OP3 0.000 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
PMG chir_01 CA N CB2 CB1 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
PMG plan-1 N1 0.020
PMG plan-1 C2 0.020
PMG plan-1 C6 0.020
PMG plan-1 C3 0.020
PMG plan-1 C4 0.020
PMG plan-1 C5 0.020
PMG plan-1 C2A 0.020
PMG plan-1 O3 0.020
PMG plan-1 C4A 0.020
PMG plan-1 C5A 0.020
PMG plan-1 H6 0.020
PMG plan-2 N 0.020
PMG plan-2 C4A 0.020
PMG plan-2 CA 0.020
PMG plan-2 HN 0.020
PMG plan-3 CD 0.020
PMG plan-3 CG 0.020
PMG plan-3 OE1 0.020
PMG plan-3 OE2 0.020
PMG plan-4 C 0.020
PMG plan-4 CA 0.020
PMG plan-4 O 0.020
PMG plan-4 OXT 0.020
# ------------------------------------------------------
|
