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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
PC PC 'PHOSPHOCHOLINE ' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC
#
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
PC O4 O OP -0.666 0.000 0.000 0.000
PC P1 P P 0.000 -1.198 -0.768 -0.514
PC O1 O OP -0.666 -0.948 -2.252 -0.363
PC O3 O OP -0.666 -1.419 -0.439 -1.974
PC O2 O O2 0.000 -2.503 -0.353 0.334
PC C1 C CH2 0.000 -3.569 -1.192 -0.116
PC H11 H H 0.000 -3.307 -2.237 0.059
PC H12 H H 0.000 -3.732 -1.032 -1.184
PC C2 C CH2 0.000 -4.846 -0.848 0.654
PC H21 H H 0.000 -4.643 -0.878 1.726
PC H22 H H 0.000 -5.623 -1.576 0.411
PC N1 N NT 1.000 -5.299 0.498 0.276
PC C5 C CH3 0.000 -6.584 0.783 0.927
PC H53 H H 0.000 -6.466 0.732 1.978
PC H52 H H 0.000 -6.910 1.753 0.655
PC H51 H H 0.000 -7.303 0.070 0.617
PC C4 C CH3 0.000 -4.302 1.487 0.705
PC H43 H H 0.000 -4.055 1.322 1.722
PC H42 H H 0.000 -3.430 1.390 0.111
PC H41 H H 0.000 -4.700 2.462 0.592
PC C3 C CH3 0.000 -5.462 0.568 -1.182
PC H33 H H 0.000 -6.181 -0.146 -1.491
PC H32 H H 0.000 -5.788 1.538 -1.455
PC H31 H H 0.000 -4.536 0.362 -1.651
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
PC O4 n/a P1 START
PC P1 O4 O2 .
PC O1 P1 . .
PC O3 P1 . .
PC O2 P1 C1 .
PC C1 O2 C2 .
PC H11 C1 . .
PC H12 C1 . .
PC C2 C1 N1 .
PC H21 C2 . .
PC H22 C2 . .
PC N1 C2 C3 .
PC C5 N1 H51 .
PC H53 C5 . .
PC H52 C5 . .
PC H51 C5 . .
PC C4 N1 H41 .
PC H43 C4 . .
PC H42 C4 . .
PC H41 C4 . .
PC C3 N1 H31 .
PC H33 C3 . .
PC H32 C3 . .
PC H31 C3 . 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
PC O1 P1 deloc 1.510 0.020
PC O3 P1 deloc 1.510 0.020
PC P1 O4 deloc 1.510 0.020
PC O2 P1 single 1.610 0.020
PC C1 O2 single 1.426 0.020
PC C2 C1 single 1.524 0.020
PC H11 C1 single 1.092 0.020
PC H12 C1 single 1.092 0.020
PC N1 C2 single 1.469 0.020
PC H21 C2 single 1.092 0.020
PC H22 C2 single 1.092 0.020
PC C3 N1 single 1.469 0.020
PC C4 N1 single 1.469 0.020
PC C5 N1 single 1.469 0.020
PC H31 C3 single 1.059 0.020
PC H32 C3 single 1.059 0.020
PC H33 C3 single 1.059 0.020
PC H41 C4 single 1.059 0.020
PC H42 C4 single 1.059 0.020
PC H43 C4 single 1.059 0.020
PC H51 C5 single 1.059 0.020
PC H52 C5 single 1.059 0.020
PC H53 C5 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
PC O4 P1 O1 119.900 3.000
PC O4 P1 O3 119.900 3.000
PC O4 P1 O2 108.200 3.000
PC O1 P1 O3 119.900 3.000
PC O1 P1 O2 108.200 3.000
PC O3 P1 O2 108.200 3.000
PC P1 O2 C1 120.500 3.000
PC O2 C1 H11 109.470 3.000
PC O2 C1 H12 109.470 3.000
PC O2 C1 C2 109.470 3.000
PC H11 C1 H12 107.900 3.000
PC H11 C1 C2 109.470 3.000
PC H12 C1 C2 109.470 3.000
PC C1 C2 H21 109.470 3.000
PC C1 C2 H22 109.470 3.000
PC C1 C2 N1 109.470 3.000
PC H21 C2 H22 107.900 3.000
PC H21 C2 N1 109.470 3.000
PC H22 C2 N1 109.470 3.000
PC C2 N1 C5 109.470 3.000
PC C2 N1 C4 109.470 3.000
PC C2 N1 C3 109.470 3.000
PC C5 N1 C4 109.470 3.000
PC C5 N1 C3 109.470 3.000
PC C4 N1 C3 109.470 3.000
PC N1 C5 H53 109.470 3.000
PC N1 C5 H52 109.470 3.000
PC N1 C5 H51 109.470 3.000
PC H53 C5 H52 109.470 3.000
PC H53 C5 H51 109.470 3.000
PC H52 C5 H51 109.470 3.000
PC N1 C4 H43 109.470 3.000
PC N1 C4 H42 109.470 3.000
PC N1 C4 H41 109.470 3.000
PC H43 C4 H42 109.470 3.000
PC H43 C4 H41 109.470 3.000
PC H42 C4 H41 109.470 3.000
PC N1 C3 H33 109.470 3.000
PC N1 C3 H32 109.470 3.000
PC N1 C3 H31 109.470 3.000
PC H33 C3 H32 109.470 3.000
PC H33 C3 H31 109.470 3.000
PC H32 C3 H31 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
PC var_1 O4 P1 O2 C1 -175.010 20.000 1
PC var_2 P1 O2 C1 C2 179.973 20.000 1
PC var_3 O2 C1 C2 N1 67.647 20.000 3
PC var_4 C1 C2 N1 C3 55.254 20.000 1
PC var_5 C2 N1 C5 H51 -60.017 20.000 1
PC var_6 C2 N1 C4 H41 -169.995 20.000 1
PC var_7 C2 N1 C3 H31 -59.997 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
PC chir_01 N1 C2 C3 C4 positiv
# ------------------------------------------------------
|
