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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
34H 34H '(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PR' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_34H
#
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
34H O1 O OC -0.500 0.000 0.000 0.000
34H C1 C C 0.000 -1.015 0.727 0.072
34H O2 O OC -0.500 -0.918 1.959 -0.123
34H C2 C CH1 0.000 -2.355 0.120 0.398
34H H2 H H 0.000 -2.787 0.632 1.270
34H O4 O OH1 0.000 -2.190 -1.268 0.695
34H H4 H H 0.000 -1.811 -1.718 -0.072
34H C3 C CH2 0.000 -3.292 0.278 -0.802
34H H31 H H 0.000 -2.907 -0.303 -1.643
34H H32 H H 0.000 -3.347 1.331 -1.084
34H C4 C CR6 0.000 -4.667 -0.218 -0.434
34H C9 C CR16 0.000 -5.593 0.654 0.110
34H H9 H H 0.000 -5.329 1.691 0.272
34H C5 C CR16 0.000 -5.003 -1.543 -0.645
34H H5 H H 0.000 -4.277 -2.223 -1.074
34H C6 C CR16 0.000 -6.263 -2.000 -0.309
34H H6 H H 0.000 -6.526 -3.037 -0.476
34H C7 C CR6 0.000 -7.190 -1.128 0.242
34H O3 O OH1 0.000 -8.430 -1.575 0.574
34H HO3 H H 0.000 -9.022 -1.476 -0.184
34H C8 C CR16 0.000 -6.853 0.201 0.448
34H H8 H H 0.000 -7.578 0.884 0.874
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
34H O1 n/a C1 START
34H C1 O1 C2 .
34H O2 C1 . .
34H C2 C1 C3 .
34H H2 C2 . .
34H O4 C2 H4 .
34H H4 O4 . .
34H C3 C2 C4 .
34H H31 C3 . .
34H H32 C3 . .
34H C4 C3 C5 .
34H C9 C4 H9 .
34H H9 C9 . .
34H C5 C4 C6 .
34H H5 C5 . .
34H C6 C5 C7 .
34H H6 C6 . .
34H C7 C6 C8 .
34H O3 C7 HO3 .
34H HO3 O3 . .
34H C8 C7 H8 .
34H H8 C8 . END
34H C9 C8 . 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
34H C1 O1 deloc 1.250 0.020
34H C2 C1 single 1.500 0.020
34H O2 C1 deloc 1.250 0.020
34H O4 C2 single 1.432 0.020
34H C3 C2 single 1.524 0.020
34H C4 C3 single 1.511 0.020
34H C9 C4 single 1.390 0.020
34H C5 C4 double 1.390 0.020
34H C8 C7 single 1.390 0.020
34H C7 C6 double 1.390 0.020
34H O3 C7 single 1.362 0.020
34H C9 C8 double 1.390 0.020
34H C6 C5 single 1.390 0.020
34H H2 C2 single 1.099 0.020
34H H4 O4 single 0.967 0.020
34H H31 C3 single 1.092 0.020
34H H32 C3 single 1.092 0.020
34H H9 C9 single 1.083 0.020
34H H5 C5 single 1.083 0.020
34H H8 C8 single 1.083 0.020
34H H6 C6 single 1.083 0.020
34H HO3 O3 single 0.967 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
34H O1 C1 O2 123.000 3.000
34H O1 C1 C2 118.500 3.000
34H O2 C1 C2 118.500 3.000
34H C1 C2 H2 108.810 3.000
34H C1 C2 O4 109.470 3.000
34H C1 C2 C3 109.470 3.000
34H H2 C2 O4 109.470 3.000
34H H2 C2 C3 108.340 3.000
34H O4 C2 C3 109.470 3.000
34H C2 O4 H4 109.470 3.000
34H C2 C3 H31 109.470 3.000
34H C2 C3 H32 109.470 3.000
34H C2 C3 C4 109.470 3.000
34H H31 C3 H32 107.900 3.000
34H H31 C3 C4 109.470 3.000
34H H32 C3 C4 109.470 3.000
34H C3 C4 C9 120.000 3.000
34H C3 C4 C5 120.000 3.000
34H C9 C4 C5 120.000 3.000
34H C4 C9 H9 120.000 3.000
34H C4 C9 C8 120.000 3.000
34H H9 C9 C8 120.000 3.000
34H C4 C5 H5 120.000 3.000
34H C4 C5 C6 120.000 3.000
34H H5 C5 C6 120.000 3.000
34H C5 C6 H6 120.000 3.000
34H C5 C6 C7 120.000 3.000
34H H6 C6 C7 120.000 3.000
34H C6 C7 O3 120.000 3.000
34H C6 C7 C8 120.000 3.000
34H O3 C7 C8 120.000 3.000
34H C7 O3 HO3 109.470 3.000
34H C7 C8 H8 120.000 3.000
34H C7 C8 C9 120.000 3.000
34H H8 C8 C9 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
34H var_1 O1 C1 C2 C3 -114.992 20.000 3
34H var_2 C1 C2 O4 H4 -60.030 20.000 1
34H var_3 C1 C2 C3 C4 -174.982 20.000 3
34H var_4 C2 C3 C4 C5 -90.231 20.000 2
34H CONST_1 C3 C4 C9 C8 180.000 0.000 0
34H CONST_2 C4 C9 C8 C7 0.000 0.000 0
34H CONST_3 C3 C4 C5 C6 180.000 0.000 0
34H CONST_4 C4 C5 C6 C7 0.000 0.000 0
34H CONST_5 C5 C6 C7 C8 0.000 0.000 0
34H var_5 C6 C7 O3 HO3 -89.724 20.000 1
34H CONST_6 C6 C7 C8 C9 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
34H chir_01 C2 O4 C3 C1 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
34H plan-1 C9 0.020
34H plan-1 C8 0.020
34H plan-1 C4 0.020
34H plan-1 H9 0.020
34H plan-1 C7 0.020
34H plan-1 C6 0.020
34H plan-1 C5 0.020
34H plan-1 H8 0.020
34H plan-1 O3 0.020
34H plan-1 H6 0.020
34H plan-1 H5 0.020
34H plan-1 C3 0.020
34H plan-2 C1 0.020
34H plan-2 C2 0.020
34H plan-2 O2 0.020
34H plan-2 O1 0.020
# ------------------------------------------------------
|
