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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
XIF XIF 'PIPERIDINE-3,4-DIOL ' non-polymer 19 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XIF
#
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
XIF O4 O OH1 0.000 0.000 0.000 0.000
XIF HO4 H H 0.000 0.709 -0.419 -0.506
XIF C4 C CH1 0.000 -1.264 -0.406 -0.528
XIF H4 H H 0.000 -1.359 -1.498 -0.456
XIF C3 C CH1 0.000 -2.390 0.260 0.268
XIF H3 H H 0.000 -2.249 1.350 0.259
XIF O3 O OH1 0.000 -2.370 -0.210 1.617
XIF HO3 H H 0.000 -3.085 0.211 2.114
XIF C2 C CH2 0.000 -3.734 -0.085 -0.375
XIF H22 H H 0.000 -4.538 0.370 0.207
XIF H21 H H 0.000 -3.861 -1.170 -0.382
XIF C5 C CH2 0.000 -1.369 0.021 -1.994
XIF H51 H H 0.000 -0.620 -0.511 -2.584
XIF H52 H H 0.000 -1.197 1.097 -2.074
XIF C6 C CH2 0.000 -2.766 -0.314 -2.517
XIF H61 H H 0.000 -2.942 -1.387 -2.414
XIF H62 H H 0.000 -2.833 -0.035 -3.571
XIF N1 N NH1 0.000 -3.774 0.423 -1.750
XIF HN1 H H 0.000 -4.383 1.147 -2.103
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
XIF O4 n/a C4 START
XIF HO4 O4 . .
XIF C4 O4 C5 .
XIF H4 C4 . .
XIF C3 C4 C2 .
XIF H3 C3 . .
XIF O3 C3 HO3 .
XIF HO3 O3 . .
XIF C2 C3 H21 .
XIF H22 C2 . .
XIF H21 C2 . .
XIF C5 C4 C6 .
XIF H51 C5 . .
XIF H52 C5 . .
XIF C6 C5 N1 .
XIF H61 C6 . .
XIF H62 C6 . .
XIF N1 C6 HN1 .
XIF HN1 N1 . END
XIF 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
XIF N1 C2 single 1.450 0.020
XIF N1 C6 single 1.450 0.020
XIF HN1 N1 single 1.010 0.020
XIF C2 C3 single 1.524 0.020
XIF H21 C2 single 1.092 0.020
XIF H22 C2 single 1.092 0.020
XIF O3 C3 single 1.432 0.020
XIF C3 C4 single 1.524 0.020
XIF H3 C3 single 1.099 0.020
XIF HO3 O3 single 0.967 0.020
XIF C4 O4 single 1.432 0.020
XIF C5 C4 single 1.524 0.020
XIF H4 C4 single 1.099 0.020
XIF HO4 O4 single 0.967 0.020
XIF C6 C5 single 1.524 0.020
XIF H51 C5 single 1.092 0.020
XIF H52 C5 single 1.092 0.020
XIF H61 C6 single 1.092 0.020
XIF H62 C6 single 1.092 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
XIF HO4 O4 C4 109.470 3.000
XIF O4 C4 H4 109.470 3.000
XIF O4 C4 C3 109.470 3.000
XIF O4 C4 C5 109.470 3.000
XIF H4 C4 C3 108.340 3.000
XIF H4 C4 C5 108.340 3.000
XIF C3 C4 C5 111.000 3.000
XIF C4 C3 H3 108.340 3.000
XIF C4 C3 O3 109.470 3.000
XIF C4 C3 C2 111.000 3.000
XIF H3 C3 O3 109.470 3.000
XIF H3 C3 C2 108.340 3.000
XIF O3 C3 C2 109.470 3.000
XIF C3 O3 HO3 109.470 3.000
XIF C3 C2 H22 109.470 3.000
XIF C3 C2 H21 109.470 3.000
XIF C3 C2 N1 110.000 3.000
XIF H22 C2 H21 107.900 3.000
XIF H22 C2 N1 109.470 3.000
XIF H21 C2 N1 109.470 3.000
XIF C4 C5 H51 109.470 3.000
XIF C4 C5 H52 109.470 3.000
XIF C4 C5 C6 111.000 3.000
XIF H51 C5 H52 107.900 3.000
XIF H51 C5 C6 109.470 3.000
XIF H52 C5 C6 109.470 3.000
XIF C5 C6 H61 109.470 3.000
XIF C5 C6 H62 109.470 3.000
XIF C5 C6 N1 112.000 3.000
XIF H61 C6 H62 107.900 3.000
XIF H61 C6 N1 109.470 3.000
XIF H62 C6 N1 109.470 3.000
XIF C6 N1 HN1 118.500 3.000
XIF C6 N1 C2 120.000 3.000
XIF HN1 N1 C2 118.500 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
XIF var_1 HO4 O4 C4 C5 -60.199 20.000 1
XIF var_2 O4 C4 C3 C2 180.000 20.000 3
XIF var_3 C4 C3 O3 HO3 -179.788 20.000 1
XIF var_4 C4 C3 C2 N1 -60.000 20.000 3
XIF var_5 O4 C4 C5 C6 180.000 20.000 3
XIF var_6 C4 C5 C6 N1 60.000 20.000 3
XIF var_7 C5 C6 N1 C2 -60.000 20.000 3
XIF var_8 C6 N1 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
XIF chir_01 C3 C2 O3 C4 negativ
XIF chir_02 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
XIF plan-1 N1 0.020
XIF plan-1 C2 0.000
XIF plan-1 C6 0.000
XIF plan-1 HN1 0.000
# ------------------------------------------------------
|
