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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
2BR 2BR '2-BROMOPHENOL ' non-polymer 13 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BR
#
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
2BR BR1 BR BR 0.000 0.000 0.000 0.000
2BR C15 C CR6 0.000 -1.811 -0.544 -0.012
2BR C14 C CR16 0.000 -2.130 -1.889 0.007
2BR H14 H H 0.000 -1.342 -2.632 0.029
2BR C16 C CR6 0.000 -2.822 0.407 -0.026
2BR O3 O OH1 0.000 -2.512 1.730 -0.038
2BR HO3 H H 0.000 -2.448 2.053 0.871
2BR C17 C CR16 0.000 -4.150 0.004 -0.034
2BR H17 H H 0.000 -4.940 0.744 -0.050
2BR C18 C CR16 0.000 -4.462 -1.342 -0.022
2BR H18 H H 0.000 -5.499 -1.656 -0.030
2BR C13 C CR16 0.000 -3.453 -2.287 -0.001
2BR H13 H H 0.000 -3.700 -3.341 0.009
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
2BR BR1 n/a C15 START
2BR C15 BR1 C16 .
2BR C14 C15 H14 .
2BR H14 C14 . .
2BR C16 C15 C17 .
2BR O3 C16 HO3 .
2BR HO3 O3 . .
2BR C17 C16 C18 .
2BR H17 C17 . .
2BR C18 C17 C13 .
2BR H18 C18 . .
2BR C13 C18 H13 .
2BR H13 C13 . END
2BR C13 C14 . 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
2BR C13 C14 double 1.390 0.020
2BR C13 C18 single 1.390 0.020
2BR H13 C13 single 1.083 0.020
2BR C14 C15 single 1.390 0.020
2BR H14 C14 single 1.083 0.020
2BR C16 C15 double 1.487 0.020
2BR C15 BR1 single 1.890 0.020
2BR C17 C16 single 1.390 0.020
2BR O3 C16 single 1.362 0.020
2BR C18 C17 double 1.390 0.020
2BR H17 C17 single 1.083 0.020
2BR H18 C18 single 1.083 0.020
2BR 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
2BR BR1 C15 C14 120.000 3.000
2BR BR1 C15 C16 120.000 3.000
2BR C14 C15 C16 120.000 3.000
2BR C15 C14 H14 120.000 3.000
2BR C15 C14 C13 120.000 3.000
2BR H14 C14 C13 120.000 3.000
2BR C15 C16 O3 120.000 3.000
2BR C15 C16 C17 120.000 3.000
2BR O3 C16 C17 120.000 3.000
2BR C16 O3 HO3 109.470 3.000
2BR C16 C17 H17 120.000 3.000
2BR C16 C17 C18 120.000 3.000
2BR H17 C17 C18 120.000 3.000
2BR C17 C18 H18 120.000 3.000
2BR C17 C18 C13 120.000 3.000
2BR H18 C18 C13 120.000 3.000
2BR C18 C13 H13 120.000 3.000
2BR C18 C13 C14 120.000 3.000
2BR H13 C13 C14 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
2BR CONST_1 BR1 C15 C14 C13 180.000 0.000 0
2BR CONST_2 BR1 C15 C16 C17 180.000 0.000 0
2BR var_1 C15 C16 O3 HO3 -90.303 20.000 1
2BR CONST_3 C15 C16 C17 C18 0.000 0.000 0
2BR CONST_4 C16 C17 C18 C13 0.000 0.000 0
2BR CONST_5 C17 C18 C13 C14 0.000 0.000 0
2BR CONST_6 C18 C13 C14 C15 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
2BR plan-1 C13 0.020
2BR plan-1 C14 0.020
2BR plan-1 C18 0.020
2BR plan-1 H13 0.020
2BR plan-1 C15 0.020
2BR plan-1 C16 0.020
2BR plan-1 C17 0.020
2BR plan-1 H14 0.020
2BR plan-1 BR1 0.020
2BR plan-1 O3 0.020
2BR plan-1 H17 0.020
2BR plan-1 H18 0.020
# ------------------------------------------------------
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