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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
TLP TLP '"3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TLP
#
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
TLP O8 O OP -0.666 0.000 0.000 0.000
TLP P1 P P 0.000 -0.343 -0.345 1.433
TLP O6 O OP -0.666 -0.851 0.892 2.142
TLP O7 O OP -0.666 0.895 -0.856 2.137
TLP O5 O O2 0.000 -1.481 -1.482 1.454
TLP C12 C CH2 0.000 -2.574 -0.988 0.677
TLP H16 H H 0.000 -2.236 -0.795 -0.344
TLP H17 H H 0.000 -2.943 -0.059 1.118
TLP C10 C CR6 0.000 -3.680 -2.011 0.657
TLP C11 C CR16 0.000 -3.535 -3.210 1.331
TLP H15 H H 0.000 -2.620 -3.410 1.875
TLP N2 N NRD6 0.000 -4.496 -4.113 1.320
TLP C8 C CR6 0.000 -4.857 -1.757 -0.027
TLP C7 C CR6 0.000 -5.851 -2.732 -0.017
TLP O4 O OH1 0.000 -7.020 -2.529 -0.679
TLP H12 H H 0.000 -6.937 -2.855 -1.585
TLP C5 C CR6 0.000 -5.630 -3.912 0.676
TLP C6 C CH3 0.000 -6.697 -4.977 0.696
TLP H11 H H 0.000 -6.553 -5.636 -0.120
TLP H10 H H 0.000 -6.637 -5.519 1.604
TLP H9 H H 0.000 -7.650 -4.523 0.619
TLP C9 C CH2 0.000 -5.055 -0.460 -0.768
TLP H13 H H 0.000 -5.710 -0.627 -1.625
TLP H14 H H 0.000 -4.089 -0.089 -1.117
TLP N1 N NH1 0.000 -5.665 0.529 0.131
TLP H1 H H 0.000 -5.972 0.372 1.081
TLP C1 C CH1 0.000 -5.744 1.790 -0.619
TLP H2 H H 0.000 -4.880 1.868 -1.295
TLP C4 C C 0.000 -7.016 1.816 -1.425
TLP O3 O OC -0.500 -7.807 0.849 -1.378
TLP O2 O OC -0.500 -7.282 2.807 -2.141
TLP C2 C CH1 0.000 -5.734 2.966 0.359
TLP H3 H H 0.000 -6.552 2.848 1.082
TLP C3 C CH3 0.000 -4.397 3.001 1.102
TLP H7 H H 0.000 -4.313 2.145 1.721
TLP H6 H H 0.000 -3.602 3.008 0.402
TLP H5 H H 0.000 -4.346 3.874 1.701
TLP O1 O OH1 0.000 -5.909 4.187 -0.364
TLP H4 H H 0.000 -5.188 4.291 -1.000
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
TLP O8 n/a P1 START
TLP P1 O8 O5 .
TLP O6 P1 . .
TLP O7 P1 . .
TLP O5 P1 C12 .
TLP C12 O5 C10 .
TLP H16 C12 . .
TLP H17 C12 . .
TLP C10 C12 C8 .
TLP C11 C10 N2 .
TLP H15 C11 . .
TLP N2 C11 . .
TLP C8 C10 C9 .
TLP C7 C8 C5 .
TLP O4 C7 H12 .
TLP H12 O4 . .
TLP C5 C7 C6 .
TLP C6 C5 H9 .
TLP H11 C6 . .
TLP H10 C6 . .
TLP H9 C6 . .
TLP C9 C8 N1 .
TLP H13 C9 . .
TLP H14 C9 . .
TLP N1 C9 C1 .
TLP H1 N1 . .
TLP C1 N1 C2 .
TLP H2 C1 . .
TLP C4 C1 O2 .
TLP O3 C4 . .
TLP O2 C4 . .
TLP C2 C1 O1 .
TLP H3 C2 . .
TLP C3 C2 H5 .
TLP H7 C3 . .
TLP H6 C3 . .
TLP H5 C3 . .
TLP O1 C2 H4 .
TLP H4 O1 . END
TLP N2 C5 . 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
TLP C1 N1 single 1.450 0.020
TLP N1 C9 single 1.450 0.020
TLP H1 N1 single 1.010 0.020
TLP C2 C1 single 1.524 0.020
TLP C4 C1 single 1.500 0.020
TLP H2 C1 single 1.099 0.020
TLP O1 C2 single 1.432 0.020
TLP C3 C2 single 1.524 0.020
TLP H3 C2 single 1.099 0.020
TLP H4 O1 single 0.967 0.020
TLP H5 C3 single 1.059 0.020
TLP H6 C3 single 1.059 0.020
TLP H7 C3 single 1.059 0.020
TLP O2 C4 deloc 1.250 0.020
TLP O3 C4 deloc 1.250 0.020
TLP N2 C5 double 1.350 0.020
TLP N2 C11 single 1.337 0.020
TLP C6 C5 single 1.506 0.020
TLP C5 C7 single 1.487 0.020
TLP H9 C6 single 1.059 0.020
TLP H10 C6 single 1.059 0.020
TLP H11 C6 single 1.059 0.020
TLP O4 C7 single 1.362 0.020
TLP C7 C8 double 1.487 0.020
TLP H12 O4 single 0.967 0.020
TLP C9 C8 single 1.511 0.020
TLP C8 C10 single 1.487 0.020
TLP H13 C9 single 1.092 0.020
TLP H14 C9 single 1.092 0.020
TLP C11 C10 double 1.390 0.020
TLP C10 C12 single 1.511 0.020
TLP H15 C11 single 1.083 0.020
TLP C12 O5 single 1.426 0.020
TLP H16 C12 single 1.092 0.020
TLP H17 C12 single 1.092 0.020
TLP O5 P1 single 1.610 0.020
TLP O6 P1 deloc 1.510 0.020
TLP O7 P1 deloc 1.510 0.020
TLP P1 O8 deloc 1.510 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
TLP O8 P1 O6 119.900 3.000
TLP O8 P1 O7 119.900 3.000
TLP O8 P1 O5 108.200 3.000
TLP O6 P1 O7 119.900 3.000
TLP O6 P1 O5 108.200 3.000
TLP O7 P1 O5 108.200 3.000
TLP P1 O5 C12 120.500 3.000
TLP O5 C12 H16 109.470 3.000
TLP O5 C12 H17 109.470 3.000
TLP O5 C12 C10 109.470 3.000
TLP H16 C12 H17 107.900 3.000
TLP H16 C12 C10 109.470 3.000
TLP H17 C12 C10 109.470 3.000
TLP C12 C10 C11 120.000 3.000
TLP C12 C10 C8 120.000 3.000
TLP C11 C10 C8 120.000 3.000
TLP C10 C11 H15 120.000 3.000
TLP C10 C11 N2 120.000 3.000
TLP H15 C11 N2 120.000 3.000
TLP C11 N2 C5 120.000 3.000
TLP C10 C8 C7 120.000 3.000
TLP C10 C8 C9 120.000 3.000
TLP C7 C8 C9 120.000 3.000
TLP C8 C7 O4 120.000 3.000
TLP C8 C7 C5 120.000 3.000
TLP O4 C7 C5 120.000 3.000
TLP C7 O4 H12 109.470 3.000
TLP C7 C5 C6 120.000 3.000
TLP C7 C5 N2 120.000 3.000
TLP C6 C5 N2 120.000 3.000
TLP C5 C6 H11 109.470 3.000
TLP C5 C6 H10 109.470 3.000
TLP C5 C6 H9 109.470 3.000
TLP H11 C6 H10 109.470 3.000
TLP H11 C6 H9 109.470 3.000
TLP H10 C6 H9 109.470 3.000
TLP C8 C9 H13 109.470 3.000
TLP C8 C9 H14 109.470 3.000
TLP C8 C9 N1 109.500 3.000
TLP H13 C9 H14 107.900 3.000
TLP H13 C9 N1 109.470 3.000
TLP H14 C9 N1 109.470 3.000
TLP C9 N1 H1 118.500 3.000
TLP C9 N1 C1 120.000 3.000
TLP H1 N1 C1 118.500 3.000
TLP N1 C1 H2 108.550 3.000
TLP N1 C1 C4 111.600 3.000
TLP N1 C1 C2 110.000 3.000
TLP H2 C1 C4 108.810 3.000
TLP H2 C1 C2 108.340 3.000
TLP C4 C1 C2 109.470 3.000
TLP C1 C4 O3 118.500 3.000
TLP C1 C4 O2 118.500 3.000
TLP O3 C4 O2 123.000 3.000
TLP C1 C2 H3 108.340 3.000
TLP C1 C2 C3 111.000 3.000
TLP C1 C2 O1 109.470 3.000
TLP H3 C2 C3 108.340 3.000
TLP H3 C2 O1 109.470 3.000
TLP C3 C2 O1 109.470 3.000
TLP C2 C3 H7 109.470 3.000
TLP C2 C3 H6 109.470 3.000
TLP C2 C3 H5 109.470 3.000
TLP H7 C3 H6 109.470 3.000
TLP H7 C3 H5 109.470 3.000
TLP H6 C3 H5 109.470 3.000
TLP C2 O1 H4 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
TLP var_1 O8 P1 O5 C12 -55.023 20.000 1
TLP var_2 P1 O5 C12 C10 -179.989 20.000 1
TLP var_3 O5 C12 C10 C8 179.471 20.000 2
TLP CONST_1 C12 C10 C11 N2 180.000 0.000 0
TLP CONST_2 C10 C11 N2 C5 0.000 0.000 0
TLP CONST_3 C11 N2 C5 C7 0.000 0.000 0
TLP CONST_4 C12 C10 C8 C9 0.000 0.000 0
TLP CONST_5 C10 C8 C7 C5 0.000 0.000 0
TLP var_4 C8 C7 O4 H12 89.990 20.000 1
TLP CONST_6 C8 C7 C5 C6 180.000 0.000 0
TLP var_5 C7 C5 C6 H9 -29.889 20.000 1
TLP var_6 C10 C8 C9 N1 -90.274 20.000 2
TLP var_7 C8 C9 N1 C1 176.120 20.000 3
TLP var_8 C9 N1 C1 C2 -153.794 20.000 3
TLP var_9 N1 C1 C4 O2 179.976 20.000 3
TLP var_10 N1 C1 C2 O1 -175.771 20.000 3
TLP var_11 C1 C2 C3 H5 173.866 20.000 3
TLP var_12 C1 C2 O1 H4 -60.046 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
TLP chir_01 C1 N1 C2 C4 positiv
TLP chir_02 C2 C1 O1 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
TLP plan-1 N1 0.020
TLP plan-1 C1 0.020
TLP plan-1 C9 0.020
TLP plan-1 H1 0.020
TLP plan-2 C4 0.020
TLP plan-2 C1 0.020
TLP plan-2 O2 0.020
TLP plan-2 O3 0.020
TLP plan-3 N2 0.020
TLP plan-3 C5 0.020
TLP plan-3 C11 0.020
TLP plan-3 C7 0.020
TLP plan-3 C8 0.020
TLP plan-3 C10 0.020
TLP plan-3 C6 0.020
TLP plan-3 O4 0.020
TLP plan-3 C9 0.020
TLP plan-3 C12 0.020
TLP plan-3 H15 0.020
# ------------------------------------------------------
|
