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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
DFU DFU '(2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFU
#
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
DFU O2 O OH1 0.000 0.000 0.000 0.000
DFU HO2 H H 0.000 -0.546 0.182 0.777
DFU C2 C CH1 0.000 -0.810 0.059 -1.173
DFU H2 H H 0.000 -0.217 0.456 -2.009
DFU C3 C CH1 0.000 -1.283 -1.356 -1.506
DFU H3 H H 0.000 -1.743 -1.798 -0.610
DFU O3 O OH1 0.000 -0.178 -2.163 -1.902
DFU HO3 H H 0.000 0.481 -2.172 -1.195
DFU C4 C CH1 0.000 -2.318 -1.335 -2.635
DFU H4 H H 0.000 -2.725 -2.347 -2.767
DFU O4 O OH1 0.000 -1.701 -0.919 -3.855
DFU HO4 H H 0.000 -1.093 -0.189 -3.676
DFU C5 C CH1 0.000 -3.470 -0.373 -2.292
DFU H5 H H 0.000 -3.978 -0.745 -1.392
DFU C6 C CH3 0.000 -4.493 -0.284 -3.425
DFU H63 H H 0.000 -4.211 -0.938 -4.209
DFU H62 H H 0.000 -5.449 -0.562 -3.061
DFU H61 H H 0.000 -4.532 0.709 -3.792
DFU N5 N NH1 0.000 -2.963 0.983 -2.015
DFU HN5 H H 0.000 -3.242 1.810 -2.523
DFU C1 C CH2 0.000 -2.004 0.978 -0.910
DFU H12 H H 0.000 -2.529 0.646 -0.012
DFU H11 H H 0.000 -1.652 2.002 -0.767
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
DFU O2 n/a C2 START
DFU HO2 O2 . .
DFU C2 O2 C3 .
DFU H2 C2 . .
DFU C3 C2 C4 .
DFU H3 C3 . .
DFU O3 C3 HO3 .
DFU HO3 O3 . .
DFU C4 C3 C5 .
DFU H4 C4 . .
DFU O4 C4 HO4 .
DFU HO4 O4 . .
DFU C5 C4 N5 .
DFU H5 C5 . .
DFU C6 C5 H61 .
DFU H63 C6 . .
DFU H62 C6 . .
DFU H61 C6 . .
DFU N5 C5 C1 .
DFU HN5 N5 . .
DFU C1 N5 H11 .
DFU H12 C1 . .
DFU H11 C1 . END
DFU 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
DFU C1 C2 single 1.524 0.020
DFU C1 N5 single 1.450 0.020
DFU H11 C1 single 1.092 0.020
DFU H12 C1 single 1.092 0.020
DFU C3 C2 single 1.524 0.020
DFU C2 O2 single 1.432 0.020
DFU H2 C2 single 1.099 0.020
DFU C4 C3 single 1.524 0.020
DFU O3 C3 single 1.432 0.020
DFU H3 C3 single 1.099 0.020
DFU C5 C4 single 1.524 0.020
DFU O4 C4 single 1.432 0.020
DFU H4 C4 single 1.099 0.020
DFU C6 C5 single 1.524 0.020
DFU N5 C5 single 1.450 0.020
DFU H5 C5 single 1.099 0.020
DFU H61 C6 single 1.059 0.020
DFU H62 C6 single 1.059 0.020
DFU H63 C6 single 1.059 0.020
DFU HO4 O4 single 0.967 0.020
DFU HO3 O3 single 0.967 0.020
DFU HO2 O2 single 0.967 0.020
DFU HN5 N5 single 1.010 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
DFU HO2 O2 C2 109.470 3.000
DFU O2 C2 H2 109.470 3.000
DFU O2 C2 C3 109.470 3.000
DFU O2 C2 C1 109.470 3.000
DFU H2 C2 C3 108.340 3.000
DFU H2 C2 C1 108.340 3.000
DFU C3 C2 C1 111.000 3.000
DFU C2 C3 H3 108.340 3.000
DFU C2 C3 O3 109.470 3.000
DFU C2 C3 C4 111.000 3.000
DFU H3 C3 O3 109.470 3.000
DFU H3 C3 C4 108.340 3.000
DFU O3 C3 C4 109.470 3.000
DFU C3 O3 HO3 109.470 3.000
DFU C3 C4 H4 108.340 3.000
DFU C3 C4 O4 109.470 3.000
DFU C3 C4 C5 111.000 3.000
DFU H4 C4 O4 109.470 3.000
DFU H4 C4 C5 108.340 3.000
DFU O4 C4 C5 109.470 3.000
DFU C4 O4 HO4 109.470 3.000
DFU C4 C5 H5 108.340 3.000
DFU C4 C5 C6 111.000 3.000
DFU C4 C5 N5 110.000 3.000
DFU H5 C5 C6 108.340 3.000
DFU H5 C5 N5 108.550 3.000
DFU C6 C5 N5 110.000 3.000
DFU C5 C6 H63 109.470 3.000
DFU C5 C6 H62 109.470 3.000
DFU C5 C6 H61 109.470 3.000
DFU H63 C6 H62 109.470 3.000
DFU H63 C6 H61 109.470 3.000
DFU H62 C6 H61 109.470 3.000
DFU C5 N5 HN5 118.500 3.000
DFU C5 N5 C1 120.000 3.000
DFU HN5 N5 C1 118.500 3.000
DFU N5 C1 H12 109.470 3.000
DFU N5 C1 H11 109.470 3.000
DFU N5 C1 C2 110.000 3.000
DFU H12 C1 H11 107.900 3.000
DFU H12 C1 C2 109.470 3.000
DFU H11 C1 C2 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
DFU var_1 HO2 O2 C2 C3 -94.439 20.000 1
DFU var_2 O2 C2 C3 C4 180.000 20.000 3
DFU var_3 C2 C3 O3 HO3 57.507 20.000 1
DFU var_4 C2 C3 C4 C5 -60.000 20.000 3
DFU var_5 C3 C4 O4 HO4 -41.427 20.000 1
DFU var_6 C3 C4 C5 N5 60.000 20.000 3
DFU var_7 C4 C5 C6 H61 -118.064 20.000 3
DFU var_8 C4 C5 N5 C1 -60.000 20.000 3
DFU var_9 C5 N5 C1 C2 60.000 20.000 3
DFU var_10 N5 C1 C2 O2 180.000 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
DFU chir_01 C2 C1 C3 O2 positiv
DFU chir_02 C3 C2 C4 O3 negativ
DFU chir_03 C4 C3 C5 O4 negativ
DFU chir_04 C5 C4 C6 N5 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
DFU plan-1 N5 0.020
DFU plan-1 C1 0.000
DFU plan-1 C5 0.000
DFU plan-1 HN5 0.000
# ------------------------------------------------------
|
