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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
NGK NGK '2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-AL' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGK
#
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
NGK O3S O OS 0.000 0.000 0.000 0.000
NGK S S ST 0.000 -1.028 0.622 -0.759
NGK O1S O OS 0.000 -0.913 1.868 -1.431
NGK O2S O OH1 0.000 -1.422 -0.388 -1.827
NGK H2S H H 0.000 -0.789 -0.597 -2.504
NGK O4 O O2 0.000 -2.210 0.769 0.188
NGK C4 C CH1 0.000 -2.296 -0.446 0.933
NGK H4 H H 0.000 -1.501 -1.132 0.611
NGK C5 C CH1 0.000 -2.139 -0.145 2.425
NGK H5 H H 0.000 -2.227 -1.078 2.998
NGK C6 C CH2 0.000 -0.763 0.477 2.674
NGK H6C1 H H 0.000 -0.676 1.405 2.106
NGK H6C2 H H 0.000 0.014 -0.220 2.353
NGK O6 O OH1 0.000 -0.611 0.753 4.068
NGK H6 H H 0.000 0.258 1.146 4.225
NGK O5 O O2 0.000 -3.153 0.766 2.844
NGK C1 C CH1 0.000 -4.403 0.085 2.763
NGK H1 H H 0.000 -5.189 0.711 3.207
NGK O1 O OH1 0.000 -4.318 -1.149 3.478
NGK HA H H 0.000 -4.101 -0.970 4.403
NGK C3 C CH1 0.000 -3.662 -1.098 0.695
NGK H3 H H 0.000 -3.689 -2.083 1.181
NGK O3 O OH1 0.000 -3.883 -1.249 -0.708
NGK HB H H 0.000 -4.746 -1.660 -0.855
NGK C2 C CH1 0.000 -4.746 -0.199 1.299
NGK H2 H H 0.000 -4.790 0.748 0.742
NGK N N NH1 0.000 -6.044 -0.872 1.221
NGK H H H 0.000 -6.091 -1.881 1.253
NGK C7 C C 0.000 -7.174 -0.150 1.107
NGK O7 O O 0.000 -7.118 1.062 1.068
NGK C8 C CH3 0.000 -8.510 -0.843 1.027
NGK H8C3 H H 0.000 -8.528 -1.481 0.181
NGK H8C2 H H 0.000 -8.664 -1.419 1.903
NGK H8C1 H H 0.000 -9.280 -0.121 0.940
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
NGK O3S n/a S START
NGK S O3S O4 .
NGK O1S S . .
NGK O2S S H2S .
NGK H2S O2S . .
NGK O4 S C4 .
NGK C4 O4 C3 .
NGK H4 C4 . .
NGK C5 C4 O5 .
NGK H5 C5 . .
NGK C6 C5 O6 .
NGK H6C1 C6 . .
NGK H6C2 C6 . .
NGK O6 C6 H6 .
NGK H6 O6 . .
NGK O5 C5 C1 .
NGK C1 O5 O1 .
NGK H1 C1 . .
NGK O1 C1 HA .
NGK HA O1 . .
NGK C3 C4 C2 .
NGK H3 C3 . .
NGK O3 C3 HB .
NGK HB O3 . .
NGK C2 C3 N .
NGK H2 C2 . .
NGK N C2 C7 .
NGK H N . .
NGK C7 N C8 .
NGK O7 C7 . .
NGK C8 C7 H8C1 .
NGK H8C3 C8 . .
NGK H8C2 C8 . .
NGK H8C1 C8 . END
NGK 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
NGK C1 C2 single 1.524 0.020
NGK O1 C1 single 1.432 0.020
NGK C1 O5 single 1.426 0.020
NGK H1 C1 single 1.099 0.020
NGK C2 C3 single 1.524 0.020
NGK N C2 single 1.450 0.020
NGK H2 C2 single 1.099 0.020
NGK C3 C4 single 1.524 0.020
NGK O3 C3 single 1.432 0.020
NGK H3 C3 single 1.099 0.020
NGK C5 C4 single 1.524 0.020
NGK C4 O4 single 1.426 0.020
NGK H4 C4 single 1.099 0.020
NGK C6 C5 single 1.524 0.020
NGK O5 C5 single 1.426 0.020
NGK H5 C5 single 1.099 0.020
NGK O6 C6 single 1.432 0.020
NGK H6C1 C6 single 1.092 0.020
NGK H6C2 C6 single 1.092 0.020
NGK C8 C7 single 1.500 0.020
NGK C7 N single 1.330 0.020
NGK O7 C7 double 1.220 0.020
NGK H8C1 C8 single 1.059 0.020
NGK H8C2 C8 single 1.059 0.020
NGK H8C3 C8 single 1.059 0.020
NGK H N single 1.010 0.020
NGK HA O1 single 0.967 0.020
NGK HB O3 single 0.967 0.020
NGK O4 S single 1.535 0.020
NGK H6 O6 single 0.967 0.020
NGK O1S S double 1.436 0.020
NGK O2S S single 1.635 0.020
NGK S O3S double 1.436 0.020
NGK H2S O2S 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
NGK O3S S O1S 109.500 3.000
NGK O3S S O2S 109.500 3.000
NGK O3S S O4 109.500 3.000
NGK O1S S O2S 109.500 3.000
NGK O1S S O4 109.500 3.000
NGK O2S S O4 109.500 3.000
NGK S O2S H2S 120.000 3.000
NGK S O4 C4 120.000 3.000
NGK O4 C4 H4 109.470 3.000
NGK O4 C4 C5 109.470 3.000
NGK O4 C4 C3 109.470 3.000
NGK H4 C4 C5 108.340 3.000
NGK H4 C4 C3 108.340 3.000
NGK C5 C4 C3 111.000 3.000
NGK C4 C5 H5 108.340 3.000
NGK C4 C5 C6 111.000 3.000
NGK C4 C5 O5 109.470 3.000
NGK H5 C5 C6 108.340 3.000
NGK H5 C5 O5 109.470 3.000
NGK C6 C5 O5 109.470 3.000
NGK C5 C6 H6C1 109.470 3.000
NGK C5 C6 H6C2 109.470 3.000
NGK C5 C6 O6 109.470 3.000
NGK H6C1 C6 H6C2 107.900 3.000
NGK H6C1 C6 O6 109.470 3.000
NGK H6C2 C6 O6 109.470 3.000
NGK C6 O6 H6 109.470 3.000
NGK C5 O5 C1 111.800 3.000
NGK O5 C1 H1 109.470 3.000
NGK O5 C1 O1 109.470 3.000
NGK O5 C1 C2 109.470 3.000
NGK H1 C1 O1 109.470 3.000
NGK H1 C1 C2 108.340 3.000
NGK O1 C1 C2 109.470 3.000
NGK C1 O1 HA 109.470 3.000
NGK C4 C3 H3 108.340 3.000
NGK C4 C3 O3 109.470 3.000
NGK C4 C3 C2 111.000 3.000
NGK H3 C3 O3 109.470 3.000
NGK H3 C3 C2 108.340 3.000
NGK O3 C3 C2 109.470 3.000
NGK C3 O3 HB 109.470 3.000
NGK C3 C2 H2 108.340 3.000
NGK C3 C2 N 110.000 3.000
NGK C3 C2 C1 111.000 3.000
NGK H2 C2 N 108.550 3.000
NGK H2 C2 C1 108.340 3.000
NGK N C2 C1 110.000 3.000
NGK C2 N H 118.500 3.000
NGK C2 N C7 121.500 3.000
NGK H N C7 120.000 3.000
NGK N C7 O7 123.000 3.000
NGK N C7 C8 116.500 3.000
NGK O7 C7 C8 123.000 3.000
NGK C7 C8 H8C3 109.470 3.000
NGK C7 C8 H8C2 109.470 3.000
NGK C7 C8 H8C1 109.470 3.000
NGK H8C3 C8 H8C2 109.470 3.000
NGK H8C3 C8 H8C1 109.470 3.000
NGK H8C2 C8 H8C1 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
NGK var_1 O3S S O2S H2S -67.329 20.000 1
NGK var_2 O3S S O4 C4 -41.897 20.000 1
NGK var_3 S O4 C4 C3 -120.493 20.000 1
NGK var_4 O4 C4 C5 O5 60.000 20.000 3
NGK var_5 C4 C5 C6 O6 -179.711 20.000 3
NGK var_6 C5 C6 O6 H6 -179.948 20.000 1
NGK var_7 C4 C5 O5 C1 60.000 20.000 1
NGK var_8 C5 O5 C1 O1 60.000 20.000 1
NGK var_9 O5 C1 C2 C3 60.000 20.000 3
NGK var_10 O5 C1 O1 HA 59.642 20.000 1
NGK var_11 O4 C4 C3 C2 -60.000 20.000 3
NGK var_12 C4 C3 O3 HB -179.957 20.000 1
NGK var_13 C4 C3 C2 N 180.000 20.000 3
NGK var_14 C3 C2 N C7 -150.188 20.000 3
NGK CONST_1 C2 N C7 C8 180.000 0.000 0
NGK var_15 N C7 C8 H8C1 -179.956 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
NGK chir_01 C1 C2 O1 O5 negativ
NGK chir_02 C2 C1 C3 N negativ
NGK chir_03 C3 C2 C4 O3 positiv
NGK chir_04 C4 C3 C5 O4 positiv
NGK chir_05 C5 C4 C6 O5 negativ
NGK chir_06 S O4 O1S O2S 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
NGK plan-1 C7 0.020
NGK plan-1 C8 0.020
NGK plan-1 N 0.020
NGK plan-1 O7 0.020
NGK plan-1 H 0.020
NGK plan-2 N 0.020
NGK plan-2 C2 0.020
NGK plan-2 C7 0.020
NGK plan-2 H 0.020
# ------------------------------------------------------
|
