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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
IPH IPH 'PHENOL ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPH
#
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
IPH O1 O OH1 0.000 0.000 0.000 0.000
IPH HO1 H H 0.000 0.291 0.912 0.134
IPH C1 C CR6 0.000 -1.244 -0.002 -0.548
IPH C6 C CR16 0.000 -2.363 -0.014 0.270
IPH H6 H H 0.000 -2.247 -0.027 1.347
IPH C5 C CR16 0.000 -3.626 -0.010 -0.287
IPH H5 H H 0.000 -4.500 -0.010 0.352
IPH C4 C CR16 0.000 -3.776 -0.006 -1.662
IPH H4 H H 0.000 -4.767 -0.009 -2.099
IPH C3 C CR16 0.000 -2.660 0.001 -2.480
IPH H3 H H 0.000 -2.779 0.006 -3.557
IPH C2 C CR16 0.000 -1.396 0.003 -1.926
IPH H2 H H 0.000 -0.524 0.008 -2.567
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
IPH O1 n/a C1 START
IPH HO1 O1 . .
IPH C1 O1 C6 .
IPH C6 C1 C5 .
IPH H6 C6 . .
IPH C5 C6 C4 .
IPH H5 C5 . .
IPH C4 C5 C3 .
IPH H4 C4 . .
IPH C3 C4 C2 .
IPH H3 C3 . .
IPH C2 C3 H2 .
IPH H2 C2 . END
IPH C1 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
IPH C1 C2 double 1.390 0.020
IPH C6 C1 single 1.390 0.020
IPH C1 O1 single 1.362 0.020
IPH C2 C3 single 1.390 0.020
IPH H2 C2 single 1.083 0.020
IPH C3 C4 double 1.390 0.020
IPH H3 C3 single 1.083 0.020
IPH C4 C5 single 1.390 0.020
IPH H4 C4 single 1.083 0.020
IPH C5 C6 double 1.390 0.020
IPH H5 C5 single 1.083 0.020
IPH H6 C6 single 1.083 0.020
IPH HO1 O1 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
IPH HO1 O1 C1 109.470 3.000
IPH O1 C1 C6 120.000 3.000
IPH O1 C1 C2 120.000 3.000
IPH C6 C1 C2 120.000 3.000
IPH C1 C6 H6 120.000 3.000
IPH C1 C6 C5 120.000 3.000
IPH H6 C6 C5 120.000 3.000
IPH C6 C5 H5 120.000 3.000
IPH C6 C5 C4 120.000 3.000
IPH H5 C5 C4 120.000 3.000
IPH C5 C4 H4 120.000 3.000
IPH C5 C4 C3 120.000 3.000
IPH H4 C4 C3 120.000 3.000
IPH C4 C3 H3 120.000 3.000
IPH C4 C3 C2 120.000 3.000
IPH H3 C3 C2 120.000 3.000
IPH C3 C2 H2 120.000 3.000
IPH C3 C2 C1 120.000 3.000
IPH H2 C2 C1 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
IPH var_1 HO1 O1 C1 C6 -90.224 20.000 1
IPH CONST_1 O1 C1 C2 C3 180.000 0.000 0
IPH CONST_2 O1 C1 C6 C5 180.000 0.000 0
IPH CONST_3 C1 C6 C5 C4 0.000 0.000 0
IPH CONST_4 C6 C5 C4 C3 0.000 0.000 0
IPH CONST_5 C5 C4 C3 C2 0.000 0.000 0
IPH CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
IPH plan-1 C1 0.020
IPH plan-1 C2 0.020
IPH plan-1 C6 0.020
IPH plan-1 O1 0.020
IPH plan-1 C3 0.020
IPH plan-1 C4 0.020
IPH plan-1 C5 0.020
IPH plan-1 H2 0.020
IPH plan-1 H3 0.020
IPH plan-1 H4 0.020
IPH plan-1 H5 0.020
IPH plan-1 H6 0.020
# ------------------------------------------------------
|
