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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
XDN XDN 'PIPERIDINE-3,4,5-TRIOL ' non-polymer 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XDN
#
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
XDN O4 O OH1 0.000 0.000 0.000 0.000
XDN HO4 H H 0.000 0.800 0.399 0.367
XDN C4 C CH1 0.000 -1.133 0.415 0.766
XDN H4 H H 0.000 -1.221 1.510 0.726
XDN C3 C CH1 0.000 -2.401 -0.220 0.192
XDN H3 H H 0.000 -2.284 -1.312 0.162
XDN O3 O OH1 0.000 -2.628 0.273 -1.131
XDN HO3 H H 0.000 -3.430 -0.129 -1.491
XDN C2 C CH1 0.000 -3.589 0.143 1.089
XDN H2 H H 0.000 -3.752 1.230 1.060
XDN O2 O OH1 0.000 -4.762 -0.528 0.625
XDN HO2 H H 0.000 -5.509 -0.301 1.194
XDN C5 C CH2 0.000 -0.958 -0.030 2.219
XDN H51 H H 0.000 -0.039 0.402 2.620
XDN H52 H H 0.000 -0.893 -1.119 2.256
XDN N5 N NH1 0.000 -2.103 0.421 3.017
XDN HN5 H H 0.000 -2.079 1.096 3.769
XDN C1 C CH2 0.000 -3.286 -0.288 2.524
XDN H12 H H 0.000 -4.139 -0.053 3.164
XDN H11 H H 0.000 -3.098 -1.363 2.551
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
XDN O4 n/a C4 START
XDN HO4 O4 . .
XDN C4 O4 C5 .
XDN H4 C4 . .
XDN C3 C4 C2 .
XDN H3 C3 . .
XDN O3 C3 HO3 .
XDN HO3 O3 . .
XDN C2 C3 O2 .
XDN H2 C2 . .
XDN O2 C2 HO2 .
XDN HO2 O2 . .
XDN C5 C4 N5 .
XDN H51 C5 . .
XDN H52 C5 . .
XDN N5 C5 C1 .
XDN HN5 N5 . .
XDN C1 N5 H11 .
XDN H12 C1 . .
XDN H11 C1 . END
XDN 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
XDN C1 C2 single 1.524 0.020
XDN C1 N5 single 1.450 0.020
XDN H11 C1 single 1.092 0.020
XDN H12 C1 single 1.092 0.020
XDN O2 C2 single 1.432 0.020
XDN C2 C3 single 1.524 0.020
XDN H2 C2 single 1.099 0.020
XDN HO2 O2 single 0.967 0.020
XDN O3 C3 single 1.432 0.020
XDN C3 C4 single 1.524 0.020
XDN H3 C3 single 1.099 0.020
XDN HO3 O3 single 0.967 0.020
XDN C4 O4 single 1.432 0.020
XDN C5 C4 single 1.524 0.020
XDN H4 C4 single 1.099 0.020
XDN HO4 O4 single 0.967 0.020
XDN N5 C5 single 1.450 0.020
XDN H51 C5 single 1.092 0.020
XDN H52 C5 single 1.092 0.020
XDN 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
XDN HO4 O4 C4 109.470 3.000
XDN O4 C4 H4 109.470 3.000
XDN O4 C4 C3 109.470 3.000
XDN O4 C4 C5 109.470 3.000
XDN H4 C4 C3 108.340 3.000
XDN H4 C4 C5 108.340 3.000
XDN C3 C4 C5 111.000 3.000
XDN C4 C3 H3 108.340 3.000
XDN C4 C3 O3 109.470 3.000
XDN C4 C3 C2 111.000 3.000
XDN H3 C3 O3 109.470 3.000
XDN H3 C3 C2 108.340 3.000
XDN O3 C3 C2 109.470 3.000
XDN C3 O3 HO3 109.470 3.000
XDN C3 C2 H2 108.340 3.000
XDN C3 C2 O2 109.470 3.000
XDN C3 C2 C1 111.000 3.000
XDN H2 C2 O2 109.470 3.000
XDN H2 C2 C1 108.340 3.000
XDN O2 C2 C1 109.470 3.000
XDN C2 O2 HO2 109.470 3.000
XDN C4 C5 H51 109.470 3.000
XDN C4 C5 H52 109.470 3.000
XDN C4 C5 N5 110.000 3.000
XDN H51 C5 H52 107.900 3.000
XDN H51 C5 N5 109.470 3.000
XDN H52 C5 N5 109.470 3.000
XDN C5 N5 HN5 118.500 3.000
XDN C5 N5 C1 120.000 3.000
XDN HN5 N5 C1 118.500 3.000
XDN N5 C1 H12 109.470 3.000
XDN N5 C1 H11 109.470 3.000
XDN N5 C1 C2 110.000 3.000
XDN H12 C1 H11 107.900 3.000
XDN H12 C1 C2 109.470 3.000
XDN 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
XDN var_1 HO4 O4 C4 C5 -59.907 20.000 1
XDN var_2 O4 C4 C3 C2 180.000 20.000 3
XDN var_3 C4 C3 O3 HO3 179.993 20.000 1
XDN var_4 C4 C3 C2 O2 180.000 20.000 3
XDN var_5 C3 C2 O2 HO2 179.810 20.000 1
XDN var_6 O4 C4 C5 N5 180.000 20.000 3
XDN var_7 C4 C5 N5 C1 60.000 20.000 3
XDN var_8 C5 N5 C1 C2 -60.000 20.000 3
XDN var_9 N5 C1 C2 C3 60.000 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
XDN chir_01 C2 C1 O2 C3 positiv
XDN chir_02 C3 C2 O3 C4 negativ
XDN chir_03 C4 C3 O4 C5 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
XDN plan-1 N5 0.020
XDN plan-1 C1 0.000
XDN plan-1 C5 0.000
XDN plan-1 HN5 0.000
# ------------------------------------------------------
|
