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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
PHT PHT 'PHTHALIC ACID ' non-polymer 16 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHT
#
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
PHT O12 O OC -0.500 0.000 0.000 0.000
PHT C10 C C 0.000 -1.148 -0.073 -0.491
PHT O11 O OC -0.500 -1.293 -0.167 -1.731
PHT C2 C CR6 0.000 -2.333 -0.052 0.390
PHT C3 C CR6 0.000 -3.626 0.008 -0.162
PHT C7 C C 0.000 -3.808 0.044 -1.627
PHT O9 O OC -0.500 -4.537 -0.804 -2.189
PHT O8 O OC -0.500 -3.232 0.921 -2.308
PHT C4 C CR16 0.000 -4.733 0.028 0.682
PHT H4 H H 0.000 -5.732 0.071 0.264
PHT C5 C CR16 0.000 -4.559 -0.006 2.053
PHT H5 H H 0.000 -5.423 0.008 2.706
PHT C6 C CR16 0.000 -3.288 -0.059 2.596
PHT H6 H H 0.000 -3.163 -0.085 3.671
PHT C1 C CR16 0.000 -2.177 -0.079 1.774
PHT H1 H H 0.000 -1.184 -0.117 2.206
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
PHT O12 n/a C10 START
PHT C10 O12 C2 .
PHT O11 C10 . .
PHT C2 C10 C3 .
PHT C3 C2 C4 .
PHT C7 C3 O8 .
PHT O9 C7 . .
PHT O8 C7 . .
PHT C4 C3 C5 .
PHT H4 C4 . .
PHT C5 C4 C6 .
PHT H5 C5 . .
PHT C6 C5 C1 .
PHT H6 C6 . .
PHT C1 C6 H1 .
PHT H1 C1 . END
PHT 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
PHT O8 C7 deloc 1.250 0.020
PHT O9 C7 deloc 1.250 0.020
PHT O11 C10 deloc 1.250 0.020
PHT C10 O12 deloc 1.250 0.020
PHT C2 C10 single 1.500 0.020
PHT C7 C3 single 1.500 0.020
PHT C1 C2 double 1.390 0.020
PHT C1 C6 single 1.390 0.020
PHT H1 C1 single 1.083 0.020
PHT C3 C2 single 1.487 0.020
PHT C4 C3 double 1.390 0.020
PHT C5 C4 single 1.390 0.020
PHT H4 C4 single 1.083 0.020
PHT C6 C5 double 1.390 0.020
PHT H5 C5 single 1.083 0.020
PHT 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
PHT O12 C10 O11 123.000 3.000
PHT O12 C10 C2 120.000 3.000
PHT O11 C10 C2 120.000 3.000
PHT C10 C2 C3 120.000 3.000
PHT C10 C2 C1 120.000 3.000
PHT C3 C2 C1 120.000 3.000
PHT C2 C3 C7 120.000 3.000
PHT C2 C3 C4 120.000 3.000
PHT C7 C3 C4 120.000 3.000
PHT C3 C7 O9 120.000 3.000
PHT C3 C7 O8 120.000 3.000
PHT O9 C7 O8 123.000 3.000
PHT C3 C4 H4 120.000 3.000
PHT C3 C4 C5 120.000 3.000
PHT H4 C4 C5 120.000 3.000
PHT C4 C5 H5 120.000 3.000
PHT C4 C5 C6 120.000 3.000
PHT H5 C5 C6 120.000 3.000
PHT C5 C6 H6 120.000 3.000
PHT C5 C6 C1 120.000 3.000
PHT H6 C6 C1 120.000 3.000
PHT C6 C1 H1 120.000 3.000
PHT C6 C1 C2 120.000 3.000
PHT 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
PHT var_1 O12 C10 C2 C3 173.322 20.000 1
PHT CONST_1 C10 C2 C3 C4 180.000 0.000 0
PHT var_2 C2 C3 C7 O8 -54.749 20.000 1
PHT CONST_2 C2 C3 C4 C5 0.000 0.000 0
PHT CONST_3 C3 C4 C5 C6 0.000 0.000 0
PHT CONST_4 C4 C5 C6 C1 0.000 0.000 0
PHT CONST_5 C5 C6 C1 C2 0.000 0.000 0
PHT CONST_6 C6 C1 C2 C10 180.000 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
PHT plan-1 C10 0.020
PHT plan-1 O11 0.020
PHT plan-1 O12 0.020
PHT plan-1 C2 0.020
PHT plan-2 C7 0.020
PHT plan-2 O8 0.020
PHT plan-2 O9 0.020
PHT plan-2 C3 0.020
PHT plan-3 C1 0.020
PHT plan-3 C2 0.020
PHT plan-3 C6 0.020
PHT plan-3 H1 0.020
PHT plan-3 C3 0.020
PHT plan-3 C4 0.020
PHT plan-3 C5 0.020
PHT plan-3 C10 0.020
PHT plan-3 C7 0.020
PHT plan-3 H4 0.020
PHT plan-3 H5 0.020
PHT plan-3 H6 0.020
# ------------------------------------------------------
|
