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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
PU2 PU2 '8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PU2
#
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
PU2 F1 F F 0.000 0.000 0.000 0.000
PU2 C14 C CR6 0.000 -1.282 0.235 -0.356
PU2 N4 N NRD6 0.000 -2.149 0.565 0.578
PU2 N3 N NRD6 0.000 -1.617 0.127 -1.631
PU2 C13 C CR6 0.000 -2.866 0.349 -2.033
PU2 N5 N NH2 0.000 -3.210 0.234 -3.370
PU2 H5N2 H H 0.000 -4.164 0.405 -3.673
PU2 H5N1 H H 0.000 -2.513 -0.022 -4.062
PU2 C11 C CR56 0.000 -3.822 0.699 -1.078
PU2 C12 C CR56 0.000 -3.426 0.804 0.264
PU2 N1 N NR15 0.000 -5.169 0.998 -1.105
PU2 H1 H H 0.000 -5.782 1.015 -1.945
PU2 C10 C CR5 0.000 -5.543 1.265 0.166
PU2 N2 N NRD5 0.000 -4.520 1.156 0.967
PU2 C9 C CH2 0.000 -6.937 1.640 0.595
PU2 H9C1 H H 0.000 -7.592 1.663 -0.279
PU2 H9C2 H H 0.000 -6.921 2.627 1.062
PU2 C6 C CR6 0.000 -7.450 0.624 1.582
PU2 C5 C CR16 0.000 -7.240 0.809 2.934
PU2 H5 H H 0.000 -6.711 1.686 3.285
PU2 C4 C CR6 0.000 -7.707 -0.129 3.843
PU2 O1 O O2 0.000 -7.496 0.049 5.175
PU2 C7 C CH3 0.000 -8.093 -1.063 5.841
PU2 H7C3 H H 0.000 -9.129 -1.090 5.626
PU2 H7C2 H H 0.000 -7.640 -1.960 5.506
PU2 H7C1 H H 0.000 -7.952 -0.966 6.886
PU2 C3 C CR16 0.000 -8.396 -1.245 3.394
PU2 H3 H H 0.000 -8.766 -1.975 4.104
PU2 C2 C CR16 0.000 -8.610 -1.427 2.043
PU2 H2 H H 0.000 -9.147 -2.299 1.693
PU2 C1 C CR6 0.000 -8.138 -0.492 1.134
PU2 O2 O O2 0.000 -8.350 -0.671 -0.197
PU2 C18 C CH3 0.000 -9.075 -1.894 -0.340
PU2 H183 H H 0.000 -8.505 -2.692 0.060
PU2 H182 H H 0.000 -9.995 -1.822 0.180
PU2 H181 H H 0.000 -9.264 -2.075 -1.366
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
PU2 F1 n/a C14 START
PU2 C14 F1 N3 .
PU2 N4 C14 . .
PU2 N3 C14 C13 .
PU2 C13 N3 C11 .
PU2 N5 C13 H5N1 .
PU2 H5N2 N5 . .
PU2 H5N1 N5 . .
PU2 C11 C13 N1 .
PU2 C12 C11 . .
PU2 N1 C11 C10 .
PU2 H1 N1 . .
PU2 C10 N1 C9 .
PU2 N2 C10 . .
PU2 C9 C10 C6 .
PU2 H9C1 C9 . .
PU2 H9C2 C9 . .
PU2 C6 C9 C5 .
PU2 C5 C6 C4 .
PU2 H5 C5 . .
PU2 C4 C5 C3 .
PU2 O1 C4 C7 .
PU2 C7 O1 H7C1 .
PU2 H7C3 C7 . .
PU2 H7C2 C7 . .
PU2 H7C1 C7 . .
PU2 C3 C4 C2 .
PU2 H3 C3 . .
PU2 C2 C3 C1 .
PU2 H2 C2 . .
PU2 C1 C2 O2 .
PU2 O2 C1 C18 .
PU2 C18 O2 H181 .
PU2 H183 C18 . .
PU2 H182 C18 . .
PU2 H181 C18 . END
PU2 N2 C12 . ADD
PU2 C12 N4 . ADD
PU2 C1 C6 . 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
PU2 C18 O2 single 1.426 0.020
PU2 H181 C18 single 1.059 0.020
PU2 H182 C18 single 1.059 0.020
PU2 H183 C18 single 1.059 0.020
PU2 N2 C12 single 1.350 0.020
PU2 N2 C10 double 1.350 0.020
PU2 C12 N4 double 1.355 0.020
PU2 C12 C11 single 1.490 0.020
PU2 N4 C14 single 1.350 0.020
PU2 N3 C14 double 1.350 0.020
PU2 C14 F1 single 1.345 0.020
PU2 C9 C10 single 1.510 0.020
PU2 C6 C9 single 1.511 0.020
PU2 H9C1 C9 single 1.092 0.020
PU2 H9C2 C9 single 1.092 0.020
PU2 C13 N3 single 1.350 0.020
PU2 C11 C13 double 1.490 0.020
PU2 N1 C11 single 1.340 0.020
PU2 N5 C13 single 1.355 0.020
PU2 H5N1 N5 single 1.010 0.020
PU2 H5N2 N5 single 1.010 0.020
PU2 C10 N1 single 1.340 0.020
PU2 H1 N1 single 1.040 0.020
PU2 C1 C6 double 1.487 0.020
PU2 C1 C2 single 1.390 0.020
PU2 O2 C1 single 1.370 0.020
PU2 C5 C6 single 1.390 0.020
PU2 C4 C5 double 1.390 0.020
PU2 H5 C5 single 1.083 0.020
PU2 C2 C3 double 1.390 0.020
PU2 H2 C2 single 1.083 0.020
PU2 C3 C4 single 1.390 0.020
PU2 H3 C3 single 1.083 0.020
PU2 O1 C4 single 1.370 0.020
PU2 C7 O1 single 1.426 0.020
PU2 H7C1 C7 single 1.059 0.020
PU2 H7C2 C7 single 1.059 0.020
PU2 H7C3 C7 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
PU2 F1 C14 N4 120.000 3.000
PU2 F1 C14 N3 120.000 3.000
PU2 N4 C14 N3 120.000 3.000
PU2 C14 N4 C12 120.000 3.000
PU2 C14 N3 C13 120.000 3.000
PU2 N3 C13 N5 120.000 3.000
PU2 N3 C13 C11 120.000 3.000
PU2 N5 C13 C11 120.000 3.000
PU2 C13 N5 H5N2 120.000 3.000
PU2 C13 N5 H5N1 120.000 3.000
PU2 H5N2 N5 H5N1 120.000 3.000
PU2 C13 C11 C12 120.000 3.000
PU2 C13 C11 N1 132.000 3.000
PU2 C12 C11 N1 108.000 3.000
PU2 C11 C12 N2 108.000 3.000
PU2 C11 C12 N4 120.000 3.000
PU2 N2 C12 N4 120.000 3.000
PU2 C11 N1 H1 126.000 3.000
PU2 C11 N1 C10 108.000 3.000
PU2 H1 N1 C10 126.000 3.000
PU2 N1 C10 N2 108.000 3.000
PU2 N1 C10 C9 126.000 3.000
PU2 N2 C10 C9 126.000 3.000
PU2 C10 N2 C12 108.000 3.000
PU2 C10 C9 H9C1 109.470 3.000
PU2 C10 C9 H9C2 109.470 3.000
PU2 C10 C9 C6 109.500 3.000
PU2 H9C1 C9 H9C2 107.900 3.000
PU2 H9C1 C9 C6 109.470 3.000
PU2 H9C2 C9 C6 109.470 3.000
PU2 C9 C6 C5 120.000 3.000
PU2 C9 C6 C1 120.000 3.000
PU2 C5 C6 C1 120.000 3.000
PU2 C6 C5 H5 120.000 3.000
PU2 C6 C5 C4 120.000 3.000
PU2 H5 C5 C4 120.000 3.000
PU2 C5 C4 O1 120.000 3.000
PU2 C5 C4 C3 120.000 3.000
PU2 O1 C4 C3 120.000 3.000
PU2 C4 O1 C7 120.000 3.000
PU2 O1 C7 H7C3 109.470 3.000
PU2 O1 C7 H7C2 109.470 3.000
PU2 O1 C7 H7C1 109.470 3.000
PU2 H7C3 C7 H7C2 109.470 3.000
PU2 H7C3 C7 H7C1 109.470 3.000
PU2 H7C2 C7 H7C1 109.470 3.000
PU2 C4 C3 H3 120.000 3.000
PU2 C4 C3 C2 120.000 3.000
PU2 H3 C3 C2 120.000 3.000
PU2 C3 C2 H2 120.000 3.000
PU2 C3 C2 C1 120.000 3.000
PU2 H2 C2 C1 120.000 3.000
PU2 C2 C1 O2 120.000 3.000
PU2 C2 C1 C6 120.000 3.000
PU2 O2 C1 C6 120.000 3.000
PU2 C1 O2 C18 120.000 3.000
PU2 O2 C18 H183 109.470 3.000
PU2 O2 C18 H182 109.470 3.000
PU2 O2 C18 H181 109.470 3.000
PU2 H183 C18 H182 109.470 3.000
PU2 H183 C18 H181 109.470 3.000
PU2 H182 C18 H181 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
PU2 CONST_1 F1 C14 N4 C12 180.000 0.000 0
PU2 CONST_2 F1 C14 N3 C13 180.000 0.000 0
PU2 CONST_3 C14 N3 C13 C11 0.000 0.000 0
PU2 CONST_4 N3 C13 N5 H5N1 0.093 0.000 0
PU2 CONST_5 N3 C13 C11 N1 180.000 0.000 0
PU2 CONST_6 C13 C11 C12 N2 180.000 0.000 0
PU2 CONST_7 C11 C12 N4 C14 0.000 0.000 0
PU2 CONST_8 C13 C11 N1 C10 180.000 0.000 0
PU2 CONST_9 C11 N1 C10 C9 180.000 0.000 0
PU2 CONST_10 N1 C10 N2 C12 0.000 0.000 0
PU2 CONST_11 C10 N2 C12 C11 0.000 0.000 0
PU2 var_1 N1 C10 C9 C6 120.001 20.000 2
PU2 var_2 C10 C9 C6 C5 90.338 20.000 2
PU2 CONST_12 C9 C6 C5 C4 180.000 0.000 0
PU2 CONST_13 C6 C5 C4 C3 0.000 0.000 0
PU2 var_3 C5 C4 O1 C7 179.671 20.000 1
PU2 var_4 C4 O1 C7 H7C1 179.991 20.000 1
PU2 CONST_14 C5 C4 C3 C2 0.000 0.000 0
PU2 CONST_15 C4 C3 C2 C1 0.000 0.000 0
PU2 CONST_16 C3 C2 C1 O2 180.000 0.000 0
PU2 CONST_17 C2 C1 C6 C9 180.000 0.000 0
PU2 var_5 C2 C1 O2 C18 0.008 20.000 1
PU2 var_6 C1 O2 C18 H181 179.987 20.000 1
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
PU2 plan-1 N2 0.020
PU2 plan-1 C12 0.020
PU2 plan-1 C10 0.020
PU2 plan-1 N1 0.020
PU2 plan-1 N4 0.020
PU2 plan-1 C11 0.020
PU2 plan-1 C14 0.020
PU2 plan-1 N3 0.020
PU2 plan-1 C13 0.020
PU2 plan-1 F1 0.020
PU2 plan-1 N5 0.020
PU2 plan-1 H1 0.020
PU2 plan-1 C9 0.020
PU2 plan-1 H5N2 0.020
PU2 plan-1 H5N1 0.020
PU2 plan-2 N5 0.020
PU2 plan-2 C13 0.020
PU2 plan-2 H5N1 0.020
PU2 plan-2 H5N2 0.020
PU2 plan-3 C1 0.020
PU2 plan-3 C6 0.020
PU2 plan-3 C2 0.020
PU2 plan-3 O2 0.020
PU2 plan-3 C5 0.020
PU2 plan-3 C3 0.020
PU2 plan-3 C4 0.020
PU2 plan-3 C9 0.020
PU2 plan-3 H5 0.020
PU2 plan-3 H2 0.020
PU2 plan-3 H3 0.020
PU2 plan-3 O1 0.020
# ------------------------------------------------------
|
