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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
NGY NGY '2-(acetylamino)-2-deoxy-6-O-sulfo-al' pyranose 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGY
#
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
NGY C1 C CH1 0.000 0.000 0.000 0.000
NGY H1 H H 0.000 0.897 0.404 0.490
NGY O1 O OH1 0.000 0.380 -0.704 -1.183
NGY H15 H H 0.000 0.834 -0.099 -1.786
NGY O5 O O2 0.000 -0.879 1.073 -0.346
NGY C5 C CH1 0.000 -2.071 0.658 -1.016
NGY H5 H H 0.000 -1.805 0.125 -1.939
NGY C6 C CH2 0.000 -2.916 1.885 -1.361
NGY H6 H H 0.000 -3.105 2.463 -0.453
NGY H6A H H 0.000 -3.867 1.563 -1.790
NGY O6 O O2 0.000 -2.216 2.696 -2.306
NGY S S ST 0.000 -2.969 3.952 -2.722
NGY O7 O OS 0.000 -2.233 4.523 -3.795
NGY O9 O OH1 0.000 -2.876 4.937 -1.565
NGY H14 H H 0.000 -3.298 5.783 -1.660
NGY O8 O OS 0.000 -4.337 3.583 -2.827
NGY C4 C CH1 0.000 -2.871 -0.273 -0.101
NGY H4 H H 0.000 -3.173 0.272 0.804
NGY O4 O OH1 0.000 -4.034 -0.735 -0.790
NGY H13 H H 0.000 -4.585 0.021 -1.034
NGY C3 C CH1 0.000 -1.997 -1.470 0.288
NGY H3 H H 0.000 -1.737 -2.044 -0.612
NGY O3 O OH1 0.000 -2.710 -2.306 1.200
NGY HO3 H H 0.000 -3.517 -2.627 0.777
NGY C2 C CH1 0.000 -0.717 -0.957 0.955
NGY H2 H H 0.000 -0.974 -0.426 1.883
NGY N N NH1 0.000 0.160 -2.088 1.266
NGY HN H H 0.000 0.085 -2.946 0.737
NGY C C C 0.000 1.069 -1.986 2.256
NGY O O O 0.000 1.158 -0.957 2.892
NGY CH3 C CH3 0.000 1.971 -3.149 2.575
NGY HH3B H H 0.000 2.982 -2.859 2.447
NGY HH3A H H 0.000 1.815 -3.454 3.577
NGY HH3 H H 0.000 1.751 -3.956 1.924
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
NGY C1 n/a O5 START
NGY H1 C1 . .
NGY O1 C1 H15 .
NGY H15 O1 . .
NGY O5 C1 . END
NGY C5 O5 C4 .
NGY H5 C5 . .
NGY C6 C5 O6 .
NGY H6 C6 . .
NGY H6A C6 . .
NGY O6 C6 S .
NGY S O6 O8 .
NGY O7 S . .
NGY O9 S H14 .
NGY H14 O9 . .
NGY O8 S . .
NGY C4 C5 C3 .
NGY H4 C4 . .
NGY O4 C4 H13 .
NGY H13 O4 . .
NGY C3 C4 C2 .
NGY H3 C3 . .
NGY O3 C3 HO3 .
NGY HO3 O3 . .
NGY C2 C3 N .
NGY H2 C2 . .
NGY N C2 C .
NGY HN N . .
NGY C N CH3 .
NGY O C . .
NGY CH3 C HH3 .
NGY HH3B CH3 . .
NGY HH3A CH3 . .
NGY HH3 CH3 . .
NGY 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
NGY O1 C1 single 1.432 0.020
NGY C1 C2 single 1.524 0.020
NGY O5 C1 single 1.426 0.020
NGY H1 C1 single 1.099 0.020
NGY C2 C3 single 1.524 0.020
NGY N C2 single 1.450 0.020
NGY H2 C2 single 1.099 0.020
NGY C3 C4 single 1.524 0.020
NGY O3 C3 single 1.432 0.020
NGY H3 C3 single 1.099 0.020
NGY C4 C5 single 1.524 0.020
NGY O4 C4 single 1.432 0.020
NGY H4 C4 single 1.099 0.020
NGY C6 C5 single 1.524 0.020
NGY C5 O5 single 1.426 0.020
NGY H5 C5 single 1.099 0.020
NGY O6 C6 single 1.426 0.020
NGY H6 C6 single 1.092 0.020
NGY H6A C6 single 1.092 0.020
NGY HO3 O3 single 0.967 0.020
NGY H13 O4 single 0.967 0.020
NGY S O6 single 1.535 0.020
NGY C N single 1.330 0.020
NGY HN N single 1.010 0.020
NGY O C double 1.220 0.020
NGY CH3 C single 1.500 0.020
NGY HH3 CH3 single 1.059 0.020
NGY HH3A CH3 single 1.059 0.020
NGY HH3B CH3 single 1.059 0.020
NGY O7 S double 1.436 0.020
NGY O8 S double 1.436 0.020
NGY O9 S single 1.635 0.020
NGY H14 O9 single 0.967 0.020
NGY H15 O1 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
NGY H1 C1 O1 109.470 3.000
NGY H1 C1 O5 109.470 3.000
NGY O1 C1 O5 109.470 3.000
NGY H1 C1 C2 108.340 3.000
NGY O1 C1 C2 109.470 3.000
NGY O5 C1 C2 109.470 3.000
NGY C1 O1 H15 109.470 3.000
NGY C1 O5 C5 111.800 3.000
NGY O5 C5 H5 109.470 3.000
NGY O5 C5 C6 109.470 3.000
NGY O5 C5 C4 109.470 3.000
NGY H5 C5 C6 108.340 3.000
NGY H5 C5 C4 108.340 3.000
NGY C6 C5 C4 111.000 3.000
NGY C5 C6 H6 109.470 3.000
NGY C5 C6 H6A 109.470 3.000
NGY C5 C6 O6 109.470 3.000
NGY H6 C6 H6A 107.900 3.000
NGY H6 C6 O6 109.470 3.000
NGY H6A C6 O6 109.470 3.000
NGY C6 O6 S 120.000 3.000
NGY O6 S O7 109.500 3.000
NGY O6 S O9 109.500 3.000
NGY O6 S O8 109.500 3.000
NGY O7 S O9 109.500 3.000
NGY O7 S O8 109.500 3.000
NGY O9 S O8 109.500 3.000
NGY S O9 H14 120.000 3.000
NGY C5 C4 H4 108.340 3.000
NGY C5 C4 O4 109.470 3.000
NGY C5 C4 C3 111.000 3.000
NGY H4 C4 O4 109.470 3.000
NGY H4 C4 C3 108.340 3.000
NGY O4 C4 C3 109.470 3.000
NGY C4 O4 H13 109.470 3.000
NGY C4 C3 H3 108.340 3.000
NGY C4 C3 O3 109.470 3.000
NGY C4 C3 C2 111.000 3.000
NGY H3 C3 O3 109.470 3.000
NGY H3 C3 C2 108.340 3.000
NGY O3 C3 C2 109.470 3.000
NGY C3 O3 HO3 109.470 3.000
NGY C3 C2 H2 108.340 3.000
NGY C3 C2 N 110.000 3.000
NGY C3 C2 C1 111.000 3.000
NGY H2 C2 N 108.550 3.000
NGY H2 C2 C1 108.340 3.000
NGY N C2 C1 110.000 3.000
NGY C2 N HN 118.500 3.000
NGY C2 N C 121.500 3.000
NGY HN N C 120.000 3.000
NGY N C O 123.000 3.000
NGY N C CH3 116.500 3.000
NGY O C CH3 123.000 3.000
NGY C CH3 HH3B 109.470 3.000
NGY C CH3 HH3A 109.470 3.000
NGY C CH3 HH3 109.470 3.000
NGY HH3B CH3 HH3A 109.470 3.000
NGY HH3B CH3 HH3 109.470 3.000
NGY HH3A CH3 HH3 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
NGY var_1 O5 C1 O1 H15 60.107 20.000 1
NGY var_2 C1 O5 C5 C4 60.000 20.000 1
NGY var_3 O5 C5 C6 O6 65.032 20.000 3
NGY var_4 C5 C6 O6 S -179.998 20.000 1
NGY var_5 C6 O6 S O8 -38.541 20.000 1
NGY var_6 O6 S O9 H14 179.977 20.000 1
NGY var_7 O5 C5 C4 C3 -60.000 20.000 3
NGY var_8 C5 C4 O4 H13 -60.322 20.000 1
NGY var_9 C5 C4 C3 C2 60.000 20.000 3
NGY var_10 C4 C3 O3 HO3 60.397 20.000 1
NGY var_11 C4 C3 C2 N 180.000 20.000 3
NGY var_12 C3 C2 C1 O5 60.000 20.000 3
NGY var_13 C3 C2 N C -155.335 20.000 3
NGY CONST_1 C2 N C CH3 180.000 0.000 0
NGY var_14 N C CH3 HH3 0.032 20.000 1
NGY var_1 C5 O5 C1 C2 -60.000 20.000 1
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
NGY chir_01 C1 O1 C2 O5 positiv
NGY chir_02 C2 C1 C3 N negativ
NGY chir_03 C3 C2 C4 O3 positiv
NGY chir_04 C4 C3 C5 O4 negativ
NGY chir_05 C5 C4 C6 O5 negativ
NGY chir_06 S O6 O7 O8 negativ
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
NGY plan-1 N 0.020
NGY plan-1 C2 0.020
NGY plan-1 C 0.020
NGY plan-1 HN 0.020
NGY plan-2 C 0.020
NGY plan-2 N 0.020
NGY plan-2 O 0.020
NGY plan-2 CH3 0.020
NGY plan-2 HN 0.020
# ------------------------------------------------------
|
