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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
PHG PHG 'PHENYLMERCURY ' non-polymer 12 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHG
#
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
PHG HG HG HG 0.000 0.000 0.000 0.000
PHG C4 C CR6 0.000 -1.465 0.000 1.503
PHG C3 C CR16 0.000 -1.091 0.000 2.833
PHG H3 H H 0.000 -0.041 0.000 3.100
PHG C2 C CR16 0.000 -2.055 0.000 3.823
PHG H2 H H 0.000 -1.762 0.001 4.865
PHG C5 C CR16 0.000 -2.805 0.003 1.162
PHG H5 H H 0.000 -3.098 0.008 0.120
PHG C6 C CR16 0.000 -3.770 -0.001 2.152
PHG H6 H H 0.000 -4.819 -0.004 1.885
PHG C1 C CR16 0.000 -3.395 -0.001 3.482
PHG H1 H H 0.000 -4.151 -0.002 4.257
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
PHG HG n/a C4 START
PHG C4 HG C5 .
PHG C3 C4 C2 .
PHG H3 C3 . .
PHG C2 C3 H2 .
PHG H2 C2 . .
PHG C5 C4 C6 .
PHG H5 C5 . .
PHG C6 C5 C1 .
PHG H6 C6 . .
PHG C1 C6 H1 .
PHG H1 C1 . END
PHG 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
PHG C1 C2 double 1.390 0.020
PHG C1 C6 single 1.390 0.020
PHG H1 C1 single 1.083 0.020
PHG C2 C3 single 1.390 0.020
PHG H2 C2 single 1.083 0.020
PHG C3 C4 double 1.390 0.020
PHG H3 C3 single 1.083 0.020
PHG C5 C4 single 1.390 0.020
PHG C4 HG single 2.295 0.020
PHG C6 C5 double 1.390 0.020
PHG H5 C5 single 1.083 0.020
PHG H6 C6 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
PHG HG C4 C3 120.000 3.000
PHG HG C4 C5 120.000 3.000
PHG C3 C4 C5 120.000 3.000
PHG C4 C3 H3 120.000 3.000
PHG C4 C3 C2 120.000 3.000
PHG H3 C3 C2 120.000 3.000
PHG C3 C2 H2 120.000 3.000
PHG C3 C2 C1 120.000 3.000
PHG H2 C2 C1 120.000 3.000
PHG C4 C5 H5 120.000 3.000
PHG C4 C5 C6 120.000 3.000
PHG H5 C5 C6 120.000 3.000
PHG C5 C6 H6 120.000 3.000
PHG C5 C6 C1 120.000 3.000
PHG H6 C6 C1 120.000 3.000
PHG C6 C1 H1 120.000 3.000
PHG C6 C1 C2 120.000 3.000
PHG H1 C1 C2 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
PHG CONST_1 HG C4 C3 C2 180.000 0.000 0
PHG CONST_2 C4 C3 C2 C1 0.000 0.000 0
PHG CONST_3 HG C4 C5 C6 180.000 0.000 0
PHG CONST_4 C4 C5 C6 C1 0.000 0.000 0
PHG CONST_5 C5 C6 C1 C2 0.000 0.000 0
PHG CONST_6 C6 C1 C2 C3 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
PHG plan-1 C1 0.020
PHG plan-1 C2 0.020
PHG plan-1 C6 0.020
PHG plan-1 H1 0.020
PHG plan-1 C3 0.020
PHG plan-1 C4 0.020
PHG plan-1 C5 0.020
PHG plan-1 H2 0.020
PHG plan-1 H3 0.020
PHG plan-1 HG 0.020
PHG plan-1 H5 0.020
PHG plan-1 H6 0.020
# ------------------------------------------------------
|
