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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
PBO PBO '1-PYRIDIN-3-YLBUTAN-1-ONE ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBO
#
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
PBO O13 O O 0.000 0.000 0.000 0.000
PBO C13 C C 0.000 -1.207 0.000 0.123
PBO C12 C CH2 0.000 -1.822 0.000 1.498
PBO H121 H H 0.000 -2.441 -0.891 1.619
PBO H122 H H 0.000 -2.441 0.891 1.619
PBO C11 C CH2 0.000 -0.715 0.000 2.554
PBO H111 H H 0.000 -0.096 0.891 2.431
PBO H112 H H 0.000 -0.096 -0.891 2.431
PBO C10 C CH3 0.000 -1.340 0.000 3.950
PBO H102 H H 0.000 -1.941 0.865 4.072
PBO H101 H H 0.000 -1.941 -0.865 4.072
PBO H103 H H 0.000 -0.575 0.000 4.684
PBO C14 C CR6 0.000 -2.069 0.000 -1.068
PBO C18 C CR16 0.000 -3.460 -0.004 -0.940
PBO H18 H H 0.000 -3.908 -0.011 0.046
PBO "N1'" N NRD6 0.000 -4.230 0.001 -2.007
PBO C17 C CR16 0.000 -3.730 0.001 -3.228
PBO H17 H H 0.000 -4.401 0.002 -4.078
PBO C16 C CR16 0.000 -2.364 0.000 -3.441
PBO H16 H H 0.000 -1.967 -0.001 -4.449
PBO C15 C CR16 0.000 -1.508 0.000 -2.354
PBO H15 H H 0.000 -0.434 0.000 -2.492
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
PBO O13 n/a C13 START
PBO C13 O13 C14 .
PBO C12 C13 C11 .
PBO H121 C12 . .
PBO H122 C12 . .
PBO C11 C12 C10 .
PBO H111 C11 . .
PBO H112 C11 . .
PBO C10 C11 H103 .
PBO H102 C10 . .
PBO H101 C10 . .
PBO H103 C10 . .
PBO C14 C13 C18 .
PBO C18 C14 "N1'" .
PBO H18 C18 . .
PBO "N1'" C18 C17 .
PBO C17 "N1'" C16 .
PBO H17 C17 . .
PBO C16 C17 C15 .
PBO H16 C16 . .
PBO C15 C16 H15 .
PBO H15 C15 . END
PBO C14 C15 . 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
PBO C10 C11 single 1.513 0.020
PBO H103 C10 single 1.059 0.020
PBO H101 C10 single 1.059 0.020
PBO H102 C10 single 1.059 0.020
PBO C11 C12 single 1.524 0.020
PBO H111 C11 single 1.092 0.020
PBO H112 C11 single 1.092 0.020
PBO C12 C13 single 1.510 0.020
PBO H121 C12 single 1.092 0.020
PBO H122 C12 single 1.092 0.020
PBO C14 C13 single 1.500 0.020
PBO C13 O13 double 1.220 0.020
PBO C14 C15 double 1.390 0.020
PBO C18 C14 single 1.390 0.020
PBO C15 C16 single 1.390 0.020
PBO H15 C15 single 1.083 0.020
PBO C16 C17 double 1.390 0.020
PBO H16 C16 single 1.083 0.020
PBO C17 "N1'" single 1.337 0.020
PBO H17 C17 single 1.083 0.020
PBO "N1'" C18 double 1.337 0.020
PBO H18 C18 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
PBO O13 C13 C12 120.500 3.000
PBO O13 C13 C14 120.500 3.000
PBO C12 C13 C14 120.000 3.000
PBO C13 C12 H121 109.470 3.000
PBO C13 C12 H122 109.470 3.000
PBO C13 C12 C11 109.470 3.000
PBO H121 C12 H122 107.900 3.000
PBO H121 C12 C11 109.470 3.000
PBO H122 C12 C11 109.470 3.000
PBO C12 C11 H111 109.470 3.000
PBO C12 C11 H112 109.470 3.000
PBO C12 C11 C10 111.000 3.000
PBO H111 C11 H112 107.900 3.000
PBO H111 C11 C10 109.470 3.000
PBO H112 C11 C10 109.470 3.000
PBO C11 C10 H102 109.470 3.000
PBO C11 C10 H101 109.470 3.000
PBO C11 C10 H103 109.470 3.000
PBO H102 C10 H101 109.470 3.000
PBO H102 C10 H103 109.470 3.000
PBO H101 C10 H103 109.470 3.000
PBO C13 C14 C18 120.000 3.000
PBO C13 C14 C15 120.000 3.000
PBO C18 C14 C15 120.000 3.000
PBO C14 C18 H18 120.000 3.000
PBO C14 C18 "N1'" 120.000 3.000
PBO H18 C18 "N1'" 120.000 3.000
PBO C18 "N1'" C17 120.000 3.000
PBO "N1'" C17 H17 120.000 3.000
PBO "N1'" C17 C16 120.000 3.000
PBO H17 C17 C16 120.000 3.000
PBO C17 C16 H16 120.000 3.000
PBO C17 C16 C15 120.000 3.000
PBO H16 C16 C15 120.000 3.000
PBO C16 C15 H15 120.000 3.000
PBO C16 C15 C14 120.000 3.000
PBO H15 C15 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
PBO var_1 O13 C13 C12 C11 0.000 20.000 3
PBO var_2 C13 C12 C11 C10 180.000 20.000 3
PBO var_3 C12 C11 C10 H103 180.000 20.000 3
PBO var_4 O13 C13 C14 C18 179.809 20.000 1
PBO CONST_1 C13 C14 C15 C16 180.000 0.000 0
PBO CONST_2 C13 C14 C18 "N1'" 180.000 0.000 0
PBO CONST_3 C14 C18 "N1'" C17 0.000 0.000 0
PBO CONST_4 C18 "N1'" C17 C16 0.000 0.000 0
PBO CONST_5 "N1'" C17 C16 C15 0.000 0.000 0
PBO CONST_6 C17 C16 C15 C14 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
PBO plan-1 C13 0.020
PBO plan-1 C12 0.020
PBO plan-1 C14 0.020
PBO plan-1 O13 0.020
PBO plan-2 C14 0.020
PBO plan-2 C13 0.020
PBO plan-2 C15 0.020
PBO plan-2 C18 0.020
PBO plan-2 C16 0.020
PBO plan-2 C17 0.020
PBO plan-2 "N1'" 0.020
PBO plan-2 H15 0.020
PBO plan-2 H16 0.020
PBO plan-2 H17 0.020
PBO plan-2 H18 0.020
# ------------------------------------------------------
|
