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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
PPL PPL 'PIPERIDINE-2-CARBOXYLIC ACID TERT-BU' non-polymer 33 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPL
#
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
PPL O O O 0.000 0.000 0.000 0.000
PPL C C C 0.000 -0.916 -0.254 -0.753
PPL N N NH1 0.000 -0.980 -1.459 -1.352
PPL HN H H 0.000 -1.744 -1.671 -1.978
PPL "C1'" C CT 0.000 0.056 -2.462 -1.094
PPL "C4'" C CH3 0.000 1.417 -1.910 -1.521
PPL "H4'3" H H 0.000 1.632 -1.032 -0.969
PPL "H4'2" H H 0.000 2.167 -2.635 -1.334
PPL "H4'1" H H 0.000 1.398 -1.681 -2.555
PPL "C3'" C CH3 0.000 0.085 -2.794 0.398
PPL "H3'3" H H 0.000 0.834 -3.520 0.585
PPL "H3'2" H H 0.000 0.300 -1.917 0.952
PPL "H3'1" H H 0.000 -0.858 -3.176 0.695
PPL "C2'" C CH3 0.000 -0.253 -3.730 -1.893
PPL "H2'3" H H 0.000 -1.196 -4.114 -1.598
PPL "H2'2" H H 0.000 -0.273 -3.502 -2.927
PPL "H2'1" H H 0.000 0.496 -4.457 -1.707
PPL C2 C CH1 0.000 -1.981 0.777 -1.018
PPL H2 H H 0.000 -2.932 0.272 -1.236
PPL C3 C CH2 0.000 -1.572 1.633 -2.217
PPL H31 H H 0.000 -1.430 0.994 -3.091
PPL H32 H H 0.000 -0.640 2.155 -1.993
PPL C4 C CH2 0.000 -2.675 2.657 -2.505
PPL H41 H H 0.000 -3.589 2.139 -2.805
PPL H42 H H 0.000 -2.357 3.325 -3.308
PPL C5 C CH2 0.000 -2.941 3.472 -1.235
PPL H51 H H 0.000 -3.780 4.150 -1.405
PPL H52 H H 0.000 -2.052 4.052 -0.980
PPL C6 C CH2 0.000 -3.278 2.519 -0.087
PPL H61 H H 0.000 -4.154 1.925 -0.355
PPL H62 H H 0.000 -3.495 3.099 0.812
PPL N1 N NH1 0.000 -2.140 1.628 0.166
PPL HN1 H H 0.000 -1.573 1.604 1.001
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
PPL O n/a C START
PPL C O C2 .
PPL N C "C1'" .
PPL HN N . .
PPL "C1'" N "C2'" .
PPL "C4'" "C1'" "H4'1" .
PPL "H4'3" "C4'" . .
PPL "H4'2" "C4'" . .
PPL "H4'1" "C4'" . .
PPL "C3'" "C1'" "H3'1" .
PPL "H3'3" "C3'" . .
PPL "H3'2" "C3'" . .
PPL "H3'1" "C3'" . .
PPL "C2'" "C1'" "H2'1" .
PPL "H2'3" "C2'" . .
PPL "H2'2" "C2'" . .
PPL "H2'1" "C2'" . .
PPL C2 C C3 .
PPL H2 C2 . .
PPL C3 C2 C4 .
PPL H31 C3 . .
PPL H32 C3 . .
PPL C4 C3 C5 .
PPL H41 C4 . .
PPL H42 C4 . .
PPL C5 C4 C6 .
PPL H51 C5 . .
PPL H52 C5 . .
PPL C6 C5 N1 .
PPL H61 C6 . .
PPL H62 C6 . .
PPL N1 C6 HN1 .
PPL HN1 N1 . END
PPL 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
PPL N1 C2 single 1.450 0.020
PPL N1 C6 single 1.450 0.020
PPL HN1 N1 single 1.010 0.020
PPL C3 C2 single 1.524 0.020
PPL C2 C single 1.500 0.020
PPL H2 C2 single 1.099 0.020
PPL C4 C3 single 1.524 0.020
PPL H31 C3 single 1.092 0.020
PPL H32 C3 single 1.092 0.020
PPL C5 C4 single 1.524 0.020
PPL H41 C4 single 1.092 0.020
PPL H42 C4 single 1.092 0.020
PPL C6 C5 single 1.524 0.020
PPL H51 C5 single 1.092 0.020
PPL H52 C5 single 1.092 0.020
PPL H61 C6 single 1.092 0.020
PPL H62 C6 single 1.092 0.020
PPL C O double 1.220 0.020
PPL N C single 1.330 0.020
PPL "C1'" N single 1.450 0.020
PPL HN N single 1.010 0.020
PPL "C2'" "C1'" single 1.524 0.020
PPL "C3'" "C1'" single 1.524 0.020
PPL "C4'" "C1'" single 1.524 0.020
PPL "H2'1" "C2'" single 1.059 0.020
PPL "H2'2" "C2'" single 1.059 0.020
PPL "H2'3" "C2'" single 1.059 0.020
PPL "H3'1" "C3'" single 1.059 0.020
PPL "H3'2" "C3'" single 1.059 0.020
PPL "H3'3" "C3'" single 1.059 0.020
PPL "H4'1" "C4'" single 1.059 0.020
PPL "H4'2" "C4'" single 1.059 0.020
PPL "H4'3" "C4'" 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
PPL O C N 123.000 3.000
PPL O C C2 120.500 3.000
PPL N C C2 116.500 3.000
PPL C N HN 120.000 3.000
PPL C N "C1'" 121.500 3.000
PPL HN N "C1'" 118.500 3.000
PPL N "C1'" "C4'" 110.000 3.000
PPL N "C1'" "C3'" 110.000 3.000
PPL N "C1'" "C2'" 110.000 3.000
PPL "C4'" "C1'" "C3'" 111.000 3.000
PPL "C4'" "C1'" "C2'" 111.000 3.000
PPL "C3'" "C1'" "C2'" 111.000 3.000
PPL "C1'" "C4'" "H4'3" 109.470 3.000
PPL "C1'" "C4'" "H4'2" 109.470 3.000
PPL "C1'" "C4'" "H4'1" 109.470 3.000
PPL "H4'3" "C4'" "H4'2" 109.470 3.000
PPL "H4'3" "C4'" "H4'1" 109.470 3.000
PPL "H4'2" "C4'" "H4'1" 109.470 3.000
PPL "C1'" "C3'" "H3'3" 109.470 3.000
PPL "C1'" "C3'" "H3'2" 109.470 3.000
PPL "C1'" "C3'" "H3'1" 109.470 3.000
PPL "H3'3" "C3'" "H3'2" 109.470 3.000
PPL "H3'3" "C3'" "H3'1" 109.470 3.000
PPL "H3'2" "C3'" "H3'1" 109.470 3.000
PPL "C1'" "C2'" "H2'3" 109.470 3.000
PPL "C1'" "C2'" "H2'2" 109.470 3.000
PPL "C1'" "C2'" "H2'1" 109.470 3.000
PPL "H2'3" "C2'" "H2'2" 109.470 3.000
PPL "H2'3" "C2'" "H2'1" 109.470 3.000
PPL "H2'2" "C2'" "H2'1" 109.470 3.000
PPL C C2 H2 108.810 3.000
PPL C C2 C3 109.470 3.000
PPL C C2 N1 111.600 3.000
PPL H2 C2 C3 108.340 3.000
PPL H2 C2 N1 108.550 3.000
PPL C3 C2 N1 110.000 3.000
PPL C2 C3 H31 109.470 3.000
PPL C2 C3 H32 109.470 3.000
PPL C2 C3 C4 111.000 3.000
PPL H31 C3 H32 107.900 3.000
PPL H31 C3 C4 109.470 3.000
PPL H32 C3 C4 109.470 3.000
PPL C3 C4 H41 109.470 3.000
PPL C3 C4 H42 109.470 3.000
PPL C3 C4 C5 111.000 3.000
PPL H41 C4 H42 107.900 3.000
PPL H41 C4 C5 109.470 3.000
PPL H42 C4 C5 109.470 3.000
PPL C4 C5 H51 109.470 3.000
PPL C4 C5 H52 109.470 3.000
PPL C4 C5 C6 111.000 3.000
PPL H51 C5 H52 107.900 3.000
PPL H51 C5 C6 109.470 3.000
PPL H52 C5 C6 109.470 3.000
PPL C5 C6 H61 109.470 3.000
PPL C5 C6 H62 109.470 3.000
PPL C5 C6 N1 112.000 3.000
PPL H61 C6 H62 107.900 3.000
PPL H61 C6 N1 109.470 3.000
PPL H62 C6 N1 109.470 3.000
PPL C6 N1 HN1 118.500 3.000
PPL C6 N1 C2 120.000 3.000
PPL HN1 N1 C2 118.500 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
PPL CONST_1 O C N "C1'" 0.000 0.000 0
PPL var_1 C N "C1'" "C2'" -179.970 20.000 1
PPL var_2 N "C1'" "C4'" "H4'1" -60.030 20.000 1
PPL var_3 N "C1'" "C3'" "H3'1" 59.937 20.000 1
PPL var_4 N "C1'" "C2'" "H2'1" -179.974 20.000 1
PPL var_5 O C C2 C3 90.111 20.000 3
PPL var_6 C C2 C3 C4 180.000 20.000 3
PPL var_7 C2 C3 C4 C5 60.000 20.000 3
PPL var_8 C3 C4 C5 C6 -60.000 20.000 3
PPL var_9 C4 C5 C6 N1 60.000 20.000 3
PPL var_10 C5 C6 N1 C2 -60.000 20.000 3
PPL var_11 C6 N1 C2 C 180.000 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
PPL chir_01 C2 N1 C3 C negativ
PPL chir_02 "C1'" N "C2'" "C3'" 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
PPL plan-1 N1 0.020
PPL plan-1 C2 0.020
PPL plan-1 C6 0.020
PPL plan-1 HN1 0.020
PPL plan-2 C 0.020
PPL plan-2 C2 0.020
PPL plan-2 O 0.020
PPL plan-2 N 0.020
PPL plan-2 HN 0.020
PPL plan-3 N 0.020
PPL plan-3 C 0.020
PPL plan-3 "C1'" 0.020
PPL plan-3 HN 0.020
# ------------------------------------------------------
|
