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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
XYH XYH 'XYLAROHYDROXAMATE ' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYH
#
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
XYH OH5 O O 0.000 0.000 0.000 0.000
XYH C5 C C 0.000 -0.869 0.538 -0.651
XYH N6 N NH1 0.000 -0.707 1.808 -1.073
XYH HN6 H H 0.000 -1.431 2.256 -1.616
XYH OH6 O OH1 0.000 0.477 2.514 -0.754
XYH HO6 H H 0.000 0.601 3.429 -1.054
XYH C4 C CH1 0.000 -2.131 -0.213 -0.991
XYH H41 H H 0.000 -2.282 -0.203 -2.079
XYH OH4 O OH1 0.000 -2.018 -1.564 -0.538
XYH HO4 H H 0.000 -1.885 -1.572 0.419
XYH C3 C CH1 0.000 -3.323 0.457 -0.304
XYH H31 H H 0.000 -3.465 1.465 -0.717
XYH OH3 O OH1 0.000 -3.074 0.547 1.101
XYH HO3 H H 0.000 -2.949 -0.340 1.463
XYH C2 C CH1 0.000 -4.584 -0.376 -0.545
XYH H21 H H 0.000 -4.827 -0.372 -1.617
XYH OH2 O OH1 0.000 -4.358 -1.719 -0.113
XYH HO2 H H 0.000 -4.145 -1.722 0.831
XYH C1 C C 0.000 -5.732 0.214 0.232
XYH O1B O OC -0.500 -6.160 1.355 -0.055
XYH O1A O OC -0.500 -6.259 -0.435 1.162
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
XYH OH5 n/a C5 START
XYH C5 OH5 C4 .
XYH N6 C5 OH6 .
XYH HN6 N6 . .
XYH OH6 N6 HO6 .
XYH HO6 OH6 . .
XYH C4 C5 C3 .
XYH H41 C4 . .
XYH OH4 C4 HO4 .
XYH HO4 OH4 . .
XYH C3 C4 C2 .
XYH H31 C3 . .
XYH OH3 C3 HO3 .
XYH HO3 OH3 . .
XYH C2 C3 C1 .
XYH H21 C2 . .
XYH OH2 C2 HO2 .
XYH HO2 OH2 . .
XYH C1 C2 O1A .
XYH O1B C1 . .
XYH O1A C1 . END
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
XYH O1B C1 deloc 1.250 0.020
XYH O1A C1 deloc 1.250 0.020
XYH C1 C2 single 1.500 0.020
XYH OH2 C2 single 1.432 0.020
XYH C2 C3 single 1.524 0.020
XYH H21 C2 single 1.099 0.020
XYH HO2 OH2 single 0.967 0.020
XYH OH3 C3 single 1.432 0.020
XYH C3 C4 single 1.524 0.020
XYH H31 C3 single 1.099 0.020
XYH HO3 OH3 single 0.967 0.020
XYH OH4 C4 single 1.432 0.020
XYH C4 C5 single 1.500 0.020
XYH H41 C4 single 1.099 0.020
XYH HO4 OH4 single 0.967 0.020
XYH C5 OH5 double 1.220 0.020
XYH N6 C5 single 1.330 0.020
XYH OH6 N6 single 1.392 0.020
XYH HN6 N6 single 1.010 0.020
XYH HO6 OH6 single 0.967 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
XYH OH5 C5 N6 123.000 3.000
XYH OH5 C5 C4 120.500 3.000
XYH N6 C5 C4 116.500 3.000
XYH C5 N6 HN6 120.000 3.000
XYH C5 N6 OH6 120.000 3.000
XYH HN6 N6 OH6 120.200 3.000
XYH N6 OH6 HO6 120.000 3.000
XYH C5 C4 H41 108.810 3.000
XYH C5 C4 OH4 109.470 3.000
XYH C5 C4 C3 109.470 3.000
XYH H41 C4 OH4 109.470 3.000
XYH H41 C4 C3 108.340 3.000
XYH OH4 C4 C3 109.470 3.000
XYH C4 OH4 HO4 109.470 3.000
XYH C4 C3 H31 108.340 3.000
XYH C4 C3 OH3 109.470 3.000
XYH C4 C3 C2 111.000 3.000
XYH H31 C3 OH3 109.470 3.000
XYH H31 C3 C2 108.340 3.000
XYH OH3 C3 C2 109.470 3.000
XYH C3 OH3 HO3 109.470 3.000
XYH C3 C2 H21 108.340 3.000
XYH C3 C2 OH2 109.470 3.000
XYH C3 C2 C1 109.470 3.000
XYH H21 C2 OH2 109.470 3.000
XYH H21 C2 C1 108.810 3.000
XYH OH2 C2 C1 109.470 3.000
XYH C2 OH2 HO2 109.470 3.000
XYH C2 C1 O1B 118.500 3.000
XYH C2 C1 O1A 118.500 3.000
XYH O1B C1 O1A 123.000 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
XYH CONST_1 OH5 C5 N6 OH6 0.000 0.000 0
XYH var_1 C5 N6 OH6 HO6 179.994 20.000 1
XYH var_2 OH5 C5 C4 C3 115.015 20.000 3
XYH var_3 C5 C4 OH4 HO4 59.988 20.000 1
XYH var_4 C5 C4 C3 C2 -174.993 20.000 3
XYH var_5 C4 C3 OH3 HO3 -59.973 20.000 1
XYH var_6 C4 C3 C2 C1 174.953 20.000 3
XYH var_7 C3 C2 OH2 HO2 60.034 20.000 1
XYH var_8 C3 C2 C1 O1A -115.014 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
XYH chir_01 C2 C1 OH2 C3 positiv
XYH chir_02 C3 C2 OH3 C4 negativ
XYH chir_03 C4 C3 OH4 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
XYH plan-1 C1 0.020
XYH plan-1 O1B 0.020
XYH plan-1 O1A 0.020
XYH plan-1 C2 0.020
XYH plan-2 C5 0.020
XYH plan-2 C4 0.020
XYH plan-2 OH5 0.020
XYH plan-2 N6 0.020
XYH plan-2 HN6 0.020
XYH plan-3 N6 0.020
XYH plan-3 C5 0.020
XYH plan-3 OH6 0.020
XYH plan-3 HN6 0.020
# ------------------------------------------------------
|
