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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
PL7 PL7 '(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYA' non-polymer 42 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL7
#
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
PL7 OXT O OC -0.500 0.000 0.000 0.000
PL7 C4 C C 0.000 -0.250 0.339 1.178
PL7 O14 O OC -0.500 0.492 1.099 1.839
PL7 C3 C CH1 0.000 -1.565 -0.234 1.664
PL7 H3 H H 0.000 -1.764 -1.176 1.134
PL7 C5 C CH2 0.000 -2.704 0.738 1.395
PL7 H5C1 H H 0.000 -3.645 0.300 1.732
PL7 H5C2 H H 0.000 -2.763 0.944 0.324
PL7 O13 O O2 0.000 -2.463 1.946 2.099
PL7 N1 N N 0.000 -3.522 2.823 1.836
PL7 C8 C C 0.000 -3.357 3.948 2.455
PL7 C12 C C 0.000 -4.419 4.981 2.229
PL7 O18 O OC -0.500 -5.314 4.851 3.092
PL7 O19 O OC -0.500 -4.368 5.800 1.284
PL7 C11 C CH2 0.000 -2.198 4.343 3.343
PL7 H111 H H 0.000 -1.879 3.466 3.910
PL7 H112 H H 0.000 -2.536 5.118 4.033
PL7 C10 C CH2 0.000 -1.028 4.870 2.515
PL7 H101 H H 0.000 -1.375 5.754 1.977
PL7 H102 H H 0.000 -0.754 4.093 1.798
PL7 C9 C C 0.000 0.178 5.230 3.357
PL7 O17 O OC -0.500 0.237 5.186 4.606
PL7 O16 O OC -0.500 1.142 5.584 2.643
PL7 N2 N NH1 0.000 -1.420 -0.507 3.073
PL7 H2 H H 0.000 -0.825 0.098 3.621
PL7 C6 C C 0.000 -2.059 -1.559 3.713
PL7 O15 O O 0.000 -2.808 -2.371 3.175
PL7 C7 C CH2 0.000 -1.725 -1.605 5.189
PL7 H7C1 H H 0.000 -2.048 -0.671 5.652
PL7 H7C2 H H 0.000 -0.644 -1.712 5.302
PL7 O34 O O2 0.000 -2.375 -2.692 5.814
PL7 C35 C CR6 0.000 -2.709 -2.546 7.139
PL7 C36 C CR16 0.000 -3.822 -3.206 7.640
PL7 H36 H H 0.000 -4.423 -3.832 6.992
PL7 C37 C CR16 0.000 -4.162 -3.058 8.985
PL7 H37 H H 0.000 -5.029 -3.570 9.385
PL7 C38 C CR16 0.000 -3.385 -2.251 9.815
PL7 H38 H H 0.000 -3.648 -2.136 10.859
PL7 C39 C CR16 0.000 -2.269 -1.590 9.300
PL7 H39 H H 0.000 -1.666 -0.963 9.945
PL7 C40 C CR16 0.000 -1.929 -1.739 7.955
PL7 H40 H H 0.000 -1.064 -1.228 7.551
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
PL7 OXT n/a C4 START
PL7 C4 OXT C3 .
PL7 O14 C4 . .
PL7 C3 C4 N2 .
PL7 H3 C3 . .
PL7 C5 C3 O13 .
PL7 H5C1 C5 . .
PL7 H5C2 C5 . .
PL7 O13 C5 N1 .
PL7 N1 O13 C8 .
PL7 C8 N1 C11 .
PL7 C12 C8 O19 .
PL7 O18 C12 . .
PL7 O19 C12 . .
PL7 C11 C8 C10 .
PL7 H111 C11 . .
PL7 H112 C11 . .
PL7 C10 C11 C9 .
PL7 H101 C10 . .
PL7 H102 C10 . .
PL7 C9 C10 O16 .
PL7 O17 C9 . .
PL7 O16 C9 . .
PL7 N2 C3 C6 .
PL7 H2 N2 . .
PL7 C6 N2 C7 .
PL7 O15 C6 . .
PL7 C7 C6 O34 .
PL7 H7C1 C7 . .
PL7 H7C2 C7 . .
PL7 O34 C7 C35 .
PL7 C35 O34 C36 .
PL7 C36 C35 C37 .
PL7 H36 C36 . .
PL7 C37 C36 C38 .
PL7 H37 C37 . .
PL7 C38 C37 C39 .
PL7 H38 C38 . .
PL7 C39 C38 C40 .
PL7 H39 C39 . .
PL7 C40 C39 H40 .
PL7 H40 C40 . END
PL7 C35 C40 . 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
PL7 O16 C9 deloc 1.250 0.020
PL7 O17 C9 deloc 1.250 0.020
PL7 C9 C10 single 1.510 0.020
PL7 C10 C11 single 1.524 0.020
PL7 H101 C10 single 1.092 0.020
PL7 H102 C10 single 1.092 0.020
PL7 C11 C8 single 1.510 0.020
PL7 H111 C11 single 1.092 0.020
PL7 H112 C11 single 1.092 0.020
PL7 C12 C8 single 1.460 0.020
PL7 C8 N1 double 1.260 0.020
PL7 O19 C12 deloc 1.250 0.020
PL7 O18 C12 deloc 1.250 0.020
PL7 N1 O13 single 1.255 0.020
PL7 O13 C5 single 1.426 0.020
PL7 C5 C3 single 1.524 0.020
PL7 H5C1 C5 single 1.092 0.020
PL7 H5C2 C5 single 1.092 0.020
PL7 C3 C4 single 1.500 0.020
PL7 N2 C3 single 1.450 0.020
PL7 H3 C3 single 1.099 0.020
PL7 O14 C4 deloc 1.250 0.020
PL7 C4 OXT deloc 1.250 0.020
PL7 C6 N2 single 1.330 0.020
PL7 H2 N2 single 1.010 0.020
PL7 O15 C6 double 1.220 0.020
PL7 C7 C6 single 1.510 0.020
PL7 O34 C7 single 1.426 0.020
PL7 H7C1 C7 single 1.092 0.020
PL7 H7C2 C7 single 1.092 0.020
PL7 C35 O34 single 1.370 0.020
PL7 C35 C40 single 1.390 0.020
PL7 C36 C35 double 1.390 0.020
PL7 C40 C39 double 1.390 0.020
PL7 H40 C40 single 1.083 0.020
PL7 C39 C38 single 1.390 0.020
PL7 H39 C39 single 1.083 0.020
PL7 C38 C37 double 1.390 0.020
PL7 H38 C38 single 1.083 0.020
PL7 C37 C36 single 1.390 0.020
PL7 H37 C37 single 1.083 0.020
PL7 H36 C36 single 1.083 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
PL7 OXT C4 O14 123.000 3.000
PL7 OXT C4 C3 118.500 3.000
PL7 O14 C4 C3 118.500 3.000
PL7 C4 C3 H3 108.810 3.000
PL7 C4 C3 C5 109.470 3.000
PL7 C4 C3 N2 111.600 3.000
PL7 H3 C3 C5 108.340 3.000
PL7 H3 C3 N2 108.550 3.000
PL7 C5 C3 N2 110.000 3.000
PL7 C3 C5 H5C1 109.470 3.000
PL7 C3 C5 H5C2 109.470 3.000
PL7 C3 C5 O13 109.470 3.000
PL7 H5C1 C5 H5C2 107.900 3.000
PL7 H5C1 C5 O13 109.470 3.000
PL7 H5C2 C5 O13 109.470 3.000
PL7 C5 O13 N1 120.000 3.000
PL7 O13 N1 C8 120.000 3.000
PL7 N1 C8 C12 116.500 3.000
PL7 N1 C8 C11 116.500 3.000
PL7 C12 C8 C11 120.000 3.000
PL7 C8 C12 O18 120.000 3.000
PL7 C8 C12 O19 120.000 3.000
PL7 O18 C12 O19 123.000 3.000
PL7 C8 C11 H111 109.470 3.000
PL7 C8 C11 H112 109.470 3.000
PL7 C8 C11 C10 109.470 3.000
PL7 H111 C11 H112 107.900 3.000
PL7 H111 C11 C10 109.470 3.000
PL7 H112 C11 C10 109.470 3.000
PL7 C11 C10 H101 109.470 3.000
PL7 C11 C10 H102 109.470 3.000
PL7 C11 C10 C9 109.470 3.000
PL7 H101 C10 H102 107.900 3.000
PL7 H101 C10 C9 109.470 3.000
PL7 H102 C10 C9 109.470 3.000
PL7 C10 C9 O17 118.500 3.000
PL7 C10 C9 O16 118.500 3.000
PL7 O17 C9 O16 123.000 3.000
PL7 C3 N2 H2 118.500 3.000
PL7 C3 N2 C6 121.500 3.000
PL7 H2 N2 C6 120.000 3.000
PL7 N2 C6 O15 123.000 3.000
PL7 N2 C6 C7 116.500 3.000
PL7 O15 C6 C7 120.500 3.000
PL7 C6 C7 H7C1 109.470 3.000
PL7 C6 C7 H7C2 109.470 3.000
PL7 C6 C7 O34 109.470 3.000
PL7 H7C1 C7 H7C2 107.900 3.000
PL7 H7C1 C7 O34 109.470 3.000
PL7 H7C2 C7 O34 109.470 3.000
PL7 C7 O34 C35 120.000 3.000
PL7 O34 C35 C36 120.000 3.000
PL7 O34 C35 C40 120.000 3.000
PL7 C36 C35 C40 120.000 3.000
PL7 C35 C36 H36 120.000 3.000
PL7 C35 C36 C37 120.000 3.000
PL7 H36 C36 C37 120.000 3.000
PL7 C36 C37 H37 120.000 3.000
PL7 C36 C37 C38 120.000 3.000
PL7 H37 C37 C38 120.000 3.000
PL7 C37 C38 H38 120.000 3.000
PL7 C37 C38 C39 120.000 3.000
PL7 H38 C38 C39 120.000 3.000
PL7 C38 C39 H39 120.000 3.000
PL7 C38 C39 C40 120.000 3.000
PL7 H39 C39 C40 120.000 3.000
PL7 C39 C40 H40 120.000 3.000
PL7 C39 C40 C35 120.000 3.000
PL7 H40 C40 C35 120.000 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
PL7 var_1 OXT C4 C3 N2 146.373 20.000 3
PL7 var_2 C4 C3 C5 O13 -61.197 20.000 3
PL7 var_3 C3 C5 O13 N1 179.970 20.000 1
PL7 var_4 C5 O13 N1 C8 179.957 20.000 1
PL7 CONST_1 O13 N1 C8 C11 0.000 0.000 0
PL7 var_5 N1 C8 C12 O19 -88.377 20.000 1
PL7 var_6 N1 C8 C11 C10 83.895 20.000 3
PL7 var_7 C8 C11 C10 C9 -177.844 20.000 3
PL7 var_8 C11 C10 C9 O16 176.215 20.000 3
PL7 var_9 C4 C3 N2 C6 -147.205 20.000 3
PL7 CONST_2 C3 N2 C6 C7 180.000 0.000 0
PL7 var_10 N2 C6 C7 O34 -179.365 20.000 3
PL7 var_11 C6 C7 O34 C35 -150.124 20.000 1
PL7 var_12 C7 O34 C35 C36 149.972 20.000 1
PL7 CONST_3 O34 C35 C40 C39 180.000 0.000 0
PL7 CONST_4 O34 C35 C36 C37 180.000 0.000 0
PL7 CONST_5 C35 C36 C37 C38 0.000 0.000 0
PL7 CONST_6 C36 C37 C38 C39 0.000 0.000 0
PL7 CONST_7 C37 C38 C39 C40 0.000 0.000 0
PL7 CONST_8 C38 C39 C40 C35 0.000 0.000 0
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
PL7 chir_01 C3 C5 C4 N2 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
PL7 plan-1 C9 0.020
PL7 plan-1 O16 0.020
PL7 plan-1 O17 0.020
PL7 plan-1 C10 0.020
PL7 plan-2 C8 0.020
PL7 plan-2 C11 0.020
PL7 plan-2 C12 0.020
PL7 plan-2 N1 0.020
PL7 plan-2 O13 0.020
PL7 plan-3 C12 0.020
PL7 plan-3 C8 0.020
PL7 plan-3 O19 0.020
PL7 plan-3 O18 0.020
PL7 plan-4 C4 0.020
PL7 plan-4 C3 0.020
PL7 plan-4 O14 0.020
PL7 plan-4 OXT 0.020
PL7 plan-5 N2 0.020
PL7 plan-5 C3 0.020
PL7 plan-5 C6 0.020
PL7 plan-5 H2 0.020
PL7 plan-6 C6 0.020
PL7 plan-6 N2 0.020
PL7 plan-6 O15 0.020
PL7 plan-6 C7 0.020
PL7 plan-6 H2 0.020
PL7 plan-7 C35 0.020
PL7 plan-7 O34 0.020
PL7 plan-7 C40 0.020
PL7 plan-7 C36 0.020
PL7 plan-7 C39 0.020
PL7 plan-7 C38 0.020
PL7 plan-7 C37 0.020
PL7 plan-7 H40 0.020
PL7 plan-7 H39 0.020
PL7 plan-7 H38 0.020
PL7 plan-7 H37 0.020
PL7 plan-7 H36 0.020
# ------------------------------------------------------
|
