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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
285 285 '(2R,4R,5R)-2,4,5-trimethyl-1,3-oxazo' non-polymer 21 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_285
#
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
285 C5M C CH3 0.000 0.000 0.000 0.000
285 H5M1 H H 0.000 -0.023 -0.258 -1.027
285 H5M2 H H 0.000 0.519 0.916 0.122
285 H5M3 H H 0.000 0.498 -0.761 0.543
285 C5 C CH1 0.000 -1.430 0.149 0.522
285 H5 H H 0.000 -1.419 0.449 1.579
285 N1 N NH1 0.000 -2.171 -1.128 0.360
285 H1 H H 0.000 -1.806 -2.066 0.275
285 O4 O O2 0.000 -2.146 1.118 -0.261
285 C3 C CH1 0.000 -3.508 0.681 -0.382
285 H3 H H 0.000 -3.771 0.552 -1.442
285 C3M C CH3 0.000 -4.448 1.695 0.275
285 H3M3 H H 0.000 -4.385 2.620 -0.238
285 H3M2 H H 0.000 -5.444 1.335 0.231
285 H3M1 H H 0.000 -4.168 1.833 1.287
285 C2 C CH1 0.000 -3.590 -0.674 0.354
285 H2 H H 0.000 -3.961 -0.539 1.380
285 C2M C CH3 0.000 -4.473 -1.658 -0.417
285 H2M3 H H 0.000 -5.471 -1.304 -0.430
285 H2M2 H H 0.000 -4.118 -1.748 -1.411
285 H2M1 H H 0.000 -4.442 -2.606 0.055
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
285 C5M n/a C5 START
285 H5M1 C5M . .
285 H5M2 C5M . .
285 H5M3 C5M . .
285 C5 C5M O4 .
285 H5 C5 . .
285 N1 C5 H1 .
285 H1 N1 . .
285 O4 C5 C3 .
285 C3 O4 C2 .
285 H3 C3 . .
285 C3M C3 H3M1 .
285 H3M3 C3M . .
285 H3M2 C3M . .
285 H3M1 C3M . .
285 C2 C3 C2M .
285 H2 C2 . .
285 C2M C2 H2M1 .
285 H2M3 C2M . .
285 H2M2 C2M . .
285 H2M1 C2M . END
285 N1 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
285 N1 C2 single 1.450 0.020
285 N1 C5 single 1.450 0.020
285 C2M C2 single 1.524 0.020
285 C2 C3 single 1.524 0.020
285 C3M C3 single 1.524 0.020
285 C3 O4 single 1.426 0.020
285 O4 C5 single 1.426 0.020
285 C5 C5M single 1.524 0.020
285 H1 N1 single 1.010 0.020
285 H2 C2 single 1.099 0.020
285 H2M1 C2M single 1.059 0.020
285 H2M2 C2M single 1.059 0.020
285 H2M3 C2M single 1.059 0.020
285 H3 C3 single 1.099 0.020
285 H3M1 C3M single 1.059 0.020
285 H3M2 C3M single 1.059 0.020
285 H3M3 C3M single 1.059 0.020
285 H5 C5 single 1.099 0.020
285 H5M1 C5M single 1.059 0.020
285 H5M2 C5M single 1.059 0.020
285 H5M3 C5M single 1.059 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
285 H5M1 C5M H5M2 109.470 3.000
285 H5M1 C5M H5M3 109.470 3.000
285 H5M2 C5M H5M3 109.470 3.000
285 H5M1 C5M C5 109.470 3.000
285 H5M2 C5M C5 109.470 3.000
285 H5M3 C5M C5 109.470 3.000
285 C5M C5 H5 108.340 3.000
285 C5M C5 N1 110.000 3.000
285 C5M C5 O4 109.470 3.000
285 H5 C5 N1 108.550 3.000
285 H5 C5 O4 109.470 3.000
285 N1 C5 O4 109.500 3.000
285 C5 N1 H1 118.500 3.000
285 C5 N1 C2 120.000 3.000
285 H1 N1 C2 118.500 3.000
285 C5 O4 C3 111.800 3.000
285 O4 C3 H3 109.470 3.000
285 O4 C3 C3M 109.470 3.000
285 O4 C3 C2 109.470 3.000
285 H3 C3 C3M 108.340 3.000
285 H3 C3 C2 108.340 3.000
285 C3M C3 C2 111.000 3.000
285 C3 C3M H3M3 109.470 3.000
285 C3 C3M H3M2 109.470 3.000
285 C3 C3M H3M1 109.470 3.000
285 H3M3 C3M H3M2 109.470 3.000
285 H3M3 C3M H3M1 109.470 3.000
285 H3M2 C3M H3M1 109.470 3.000
285 C3 C2 H2 108.340 3.000
285 C3 C2 C2M 111.000 3.000
285 C3 C2 N1 110.000 3.000
285 H2 C2 C2M 108.340 3.000
285 H2 C2 N1 108.550 3.000
285 C2M C2 N1 110.000 3.000
285 C2 C2M H2M3 109.470 3.000
285 C2 C2M H2M2 109.470 3.000
285 C2 C2M H2M1 109.470 3.000
285 H2M3 C2M H2M2 109.470 3.000
285 H2M3 C2M H2M1 109.470 3.000
285 H2M2 C2M H2M1 109.470 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
285 var_1 H5M3 C5M C5 O4 -176.284 20.000 3
285 var_2 C5M C5 N1 C2 -150.000 20.000 3
285 var_3 C5 N1 C2 C3 30.000 20.000 3
285 var_4 C5M C5 O4 C3 150.000 20.000 1
285 var_5 C5 O4 C3 C2 0.000 20.000 1
285 var_6 O4 C3 C3M H3M1 -56.655 20.000 3
285 var_7 O4 C3 C2 C2M -150.000 20.000 3
285 var_8 C3 C2 C2M H2M1 174.675 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
285 chir_01 C2 N1 C2M C3 positiv
285 chir_02 C3 C2 C3M O4 negativ
285 chir_03 C5 N1 O4 C5M positiv
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
285 plan-1 N1 0.020
285 plan-1 C2 0.000
285 plan-1 C5 0.000
285 plan-1 H1 0.000
# ------------------------------------------------------
|
