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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
KSG KSG '"(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTA' non-polymer 50 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KSG
#
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
KSG O9 O OC -0.500 0.000 0.000 0.000
KSG C14 C C 0.000 -0.678 -0.541 -0.902
KSG O8 O OC -0.500 -0.423 -1.580 -1.549
KSG C13 C C 0.000 -1.927 0.265 -1.128
KSG N3 N N 0.000 -1.846 1.206 -2.015
KSG HN3 H H 0.000 -2.605 1.760 -2.211
KSG N2 N NH1 0.000 -3.017 -0.088 -0.377
KSG HN2 H H 0.000 -2.918 -0.856 0.272
KSG C10 C CH1 0.000 -4.303 0.573 -0.457
KSG H10 H H 0.000 -4.146 1.627 -0.727
KSG C8 C CH1 0.000 -5.024 0.508 0.896
KSG H8 H H 0.000 -5.094 -0.540 1.218
KSG C9 C CH3 0.000 -4.297 1.315 1.970
KSG H93 H H 0.000 -4.710 2.289 2.020
KSG H92 H H 0.000 -4.409 0.836 2.908
KSG H91 H H 0.000 -3.268 1.380 1.728
KSG O7 O O2 0.000 -6.343 1.057 0.794
KSG C11 C CH2 0.000 -5.145 -0.099 -1.546
KSG H111 H H 0.000 -5.142 -1.175 -1.362
KSG H112 H H 0.000 -4.678 0.106 -2.511
KSG C12 C CH1 0.000 -6.590 0.414 -1.557
KSG H12 H H 0.000 -7.189 -0.244 -2.202
KSG N1 N NH2 0.000 -6.663 1.778 -2.089
KSG HN12 H H 0.000 -7.294 1.996 -2.851
KSG HN11 H H 0.000 -6.083 2.510 -1.698
KSG C1 C CH1 0.000 -7.187 0.385 -0.144
KSG H1 H H 0.000 -8.151 0.912 -0.172
KSG O1 O O2 0.000 -7.436 -0.969 0.231
KSG C2 C CH1 0.000 -8.558 -1.068 1.113
KSG H2 H H 0.000 -8.636 -0.149 1.711
KSG C7 C CH1 0.000 -9.832 -1.244 0.278
KSG H7 H H 0.000 -9.658 -2.018 -0.482
KSG O6 O OH1 0.000 -10.134 -0.008 -0.376
KSG HO6 H H 0.000 -10.554 -0.189 -1.228
KSG C6 C CH1 0.000 -11.054 -1.635 1.117
KSG H6 H H 0.000 -11.376 -0.773 1.717
KSG O5 O OH1 0.000 -12.099 -2.001 0.210
KSG HO5 H H 0.000 -12.953 -1.937 0.660
KSG C5 C CH1 0.000 -10.759 -2.819 2.042
KSG H5 H H 0.000 -10.579 -3.715 1.432
KSG O4 O OH1 0.000 -11.873 -3.056 2.900
KSG HO4 H H 0.000 -11.664 -3.781 3.505
KSG C4 C CH1 0.000 -9.531 -2.556 2.916
KSG H4 H H 0.000 -9.329 -3.439 3.538
KSG O3 O OH1 0.000 -9.776 -1.425 3.758
KSG HO3 H H 0.000 -10.383 -0.818 3.313
KSG C3 C CH1 0.000 -8.314 -2.262 2.040
KSG H3 H H 0.000 -8.093 -3.148 1.429
KSG O2 O OH1 0.000 -7.197 -1.993 2.886
KSG HO2 H H 0.000 -6.511 -2.656 2.733
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
KSG O9 n/a C14 START
KSG C14 O9 C13 .
KSG O8 C14 . .
KSG C13 C14 N2 .
KSG N3 C13 HN3 .
KSG HN3 N3 . .
KSG N2 C13 C10 .
KSG HN2 N2 . .
KSG C10 N2 C11 .
KSG H10 C10 . .
KSG C8 C10 O7 .
KSG H8 C8 . .
KSG C9 C8 H91 .
KSG H93 C9 . .
KSG H92 C9 . .
KSG H91 C9 . .
KSG O7 C8 . .
KSG C11 C10 C12 .
KSG H111 C11 . .
KSG H112 C11 . .
KSG C12 C11 C1 .
KSG H12 C12 . .
KSG N1 C12 HN11 .
KSG HN12 N1 . .
KSG HN11 N1 . .
KSG C1 C12 O1 .
KSG H1 C1 . .
KSG O1 C1 C2 .
KSG C2 O1 C7 .
KSG H2 C2 . .
KSG C7 C2 C6 .
KSG H7 C7 . .
KSG O6 C7 HO6 .
KSG HO6 O6 . .
KSG C6 C7 C5 .
KSG H6 C6 . .
KSG O5 C6 HO5 .
KSG HO5 O5 . .
KSG C5 C6 C4 .
KSG H5 C5 . .
KSG O4 C5 HO4 .
KSG HO4 O4 . .
KSG C4 C5 C3 .
KSG H4 C4 . .
KSG O3 C4 HO3 .
KSG HO3 O3 . .
KSG C3 C4 O2 .
KSG H3 C3 . .
KSG O2 C3 HO2 .
KSG HO2 O2 . END
KSG C1 O7 . ADD
KSG C2 C3 . 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
KSG C1 O7 single 1.426 0.020
KSG O1 C1 single 1.426 0.020
KSG C1 C12 single 1.524 0.020
KSG H1 C1 single 1.099 0.020
KSG C2 O1 single 1.426 0.020
KSG C7 C2 single 1.524 0.020
KSG C2 C3 single 1.524 0.020
KSG H2 C2 single 1.099 0.020
KSG C3 C4 single 1.524 0.020
KSG O2 C3 single 1.432 0.020
KSG H3 C3 single 1.099 0.020
KSG HO2 O2 single 0.967 0.020
KSG O3 C4 single 1.432 0.020
KSG C4 C5 single 1.524 0.020
KSG H4 C4 single 1.099 0.020
KSG HO3 O3 single 0.967 0.020
KSG C5 C6 single 1.524 0.020
KSG O4 C5 single 1.432 0.020
KSG H5 C5 single 1.099 0.020
KSG HO4 O4 single 0.967 0.020
KSG O5 C6 single 1.432 0.020
KSG C6 C7 single 1.524 0.020
KSG H6 C6 single 1.099 0.020
KSG HO5 O5 single 0.967 0.020
KSG O6 C7 single 1.432 0.020
KSG H7 C7 single 1.099 0.020
KSG HO6 O6 single 0.967 0.020
KSG O7 C8 single 1.426 0.020
KSG C9 C8 single 1.524 0.020
KSG C8 C10 single 1.524 0.020
KSG H8 C8 single 1.099 0.020
KSG H91 C9 single 1.059 0.020
KSG H92 C9 single 1.059 0.020
KSG H93 C9 single 1.059 0.020
KSG C11 C10 single 1.524 0.020
KSG C10 N2 single 1.450 0.020
KSG H10 C10 single 1.099 0.020
KSG C12 C11 single 1.524 0.020
KSG H111 C11 single 1.092 0.020
KSG H112 C11 single 1.092 0.020
KSG N1 C12 single 1.450 0.020
KSG H12 C12 single 1.099 0.020
KSG HN11 N1 single 1.010 0.020
KSG HN12 N1 single 1.010 0.020
KSG N2 C13 single 1.330 0.020
KSG HN2 N2 single 1.010 0.020
KSG N3 C13 double 1.260 0.020
KSG C13 C14 single 1.460 0.020
KSG HN3 N3 single 0.954 0.020
KSG O8 C14 deloc 1.250 0.020
KSG C14 O9 deloc 1.250 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
KSG O9 C14 O8 123.000 3.000
KSG O9 C14 C13 120.000 3.000
KSG O8 C14 C13 120.000 3.000
KSG C14 C13 N3 116.500 3.000
KSG C14 C13 N2 120.000 3.000
KSG N3 C13 N2 120.000 3.000
KSG C13 N3 HN3 120.000 3.000
KSG C13 N2 HN2 120.000 3.000
KSG C13 N2 C10 121.500 3.000
KSG HN2 N2 C10 118.500 3.000
KSG N2 C10 H10 108.550 3.000
KSG N2 C10 C8 110.000 3.000
KSG N2 C10 C11 110.000 3.000
KSG H10 C10 C8 108.340 3.000
KSG H10 C10 C11 108.340 3.000
KSG C8 C10 C11 111.000 3.000
KSG C10 C8 H8 108.340 3.000
KSG C10 C8 C9 111.000 3.000
KSG C10 C8 O7 109.470 3.000
KSG H8 C8 C9 108.340 3.000
KSG H8 C8 O7 109.470 3.000
KSG C9 C8 O7 109.470 3.000
KSG C8 C9 H93 109.470 3.000
KSG C8 C9 H92 109.470 3.000
KSG C8 C9 H91 109.470 3.000
KSG H93 C9 H92 109.470 3.000
KSG H93 C9 H91 109.470 3.000
KSG H92 C9 H91 109.470 3.000
KSG C8 O7 C1 111.800 3.000
KSG C10 C11 H111 109.470 3.000
KSG C10 C11 H112 109.470 3.000
KSG C10 C11 C12 111.000 3.000
KSG H111 C11 H112 107.900 3.000
KSG H111 C11 C12 109.470 3.000
KSG H112 C11 C12 109.470 3.000
KSG C11 C12 H12 108.340 3.000
KSG C11 C12 N1 109.470 3.000
KSG C11 C12 C1 111.000 3.000
KSG H12 C12 N1 109.470 3.000
KSG H12 C12 C1 108.340 3.000
KSG N1 C12 C1 109.470 3.000
KSG C12 N1 HN12 120.000 3.000
KSG C12 N1 HN11 120.000 3.000
KSG HN12 N1 HN11 120.000 3.000
KSG C12 C1 H1 108.340 3.000
KSG C12 C1 O1 109.470 3.000
KSG C12 C1 O7 109.470 3.000
KSG H1 C1 O1 109.470 3.000
KSG H1 C1 O7 109.470 3.000
KSG O1 C1 O7 109.470 3.000
KSG C1 O1 C2 111.800 3.000
KSG O1 C2 H2 109.470 3.000
KSG O1 C2 C7 109.470 3.000
KSG O1 C2 C3 109.470 3.000
KSG H2 C2 C7 108.340 3.000
KSG H2 C2 C3 108.340 3.000
KSG C7 C2 C3 111.000 3.000
KSG C2 C7 H7 108.340 3.000
KSG C2 C7 O6 109.470 3.000
KSG C2 C7 C6 111.000 3.000
KSG H7 C7 O6 109.470 3.000
KSG H7 C7 C6 108.340 3.000
KSG O6 C7 C6 109.470 3.000
KSG C7 O6 HO6 109.470 3.000
KSG C7 C6 H6 108.340 3.000
KSG C7 C6 O5 109.470 3.000
KSG C7 C6 C5 111.000 3.000
KSG H6 C6 O5 109.470 3.000
KSG H6 C6 C5 108.340 3.000
KSG O5 C6 C5 109.470 3.000
KSG C6 O5 HO5 109.470 3.000
KSG C6 C5 H5 108.340 3.000
KSG C6 C5 O4 109.470 3.000
KSG C6 C5 C4 111.000 3.000
KSG H5 C5 O4 109.470 3.000
KSG H5 C5 C4 108.340 3.000
KSG O4 C5 C4 109.470 3.000
KSG C5 O4 HO4 109.470 3.000
KSG C5 C4 H4 108.340 3.000
KSG C5 C4 O3 109.470 3.000
KSG C5 C4 C3 111.000 3.000
KSG H4 C4 O3 109.470 3.000
KSG H4 C4 C3 108.340 3.000
KSG O3 C4 C3 109.470 3.000
KSG C4 O3 HO3 109.470 3.000
KSG C4 C3 H3 108.340 3.000
KSG C4 C3 O2 109.470 3.000
KSG C4 C3 C2 111.000 3.000
KSG H3 C3 O2 109.470 3.000
KSG H3 C3 C2 108.340 3.000
KSG O2 C3 C2 109.470 3.000
KSG C3 O2 HO2 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
KSG var_1 O9 C14 C13 N2 -90.222 20.000 1
KSG CONST_1 C14 C13 N3 HN3 180.000 0.000 0
KSG CONST_2 C14 C13 N2 C10 180.000 0.000 0
KSG var_2 C13 N2 C10 C11 88.377 20.000 3
KSG var_3 N2 C10 C8 O7 180.000 20.000 3
KSG var_4 C10 C8 C9 H91 -26.001 20.000 3
KSG var_5 C10 C8 O7 C1 60.000 20.000 1
KSG var_6 N2 C10 C11 C12 180.000 20.000 3
KSG var_7 C10 C11 C12 C1 -60.000 20.000 3
KSG var_8 C11 C12 N1 HN11 -53.198 20.000 1
KSG var_9 C11 C12 C1 O1 -60.000 20.000 3
KSG var_10 C12 C1 O7 C8 -60.000 20.000 1
KSG var_11 C12 C1 O1 C2 -149.088 20.000 1
KSG var_12 C1 O1 C2 C7 89.533 20.000 1
KSG var_13 O1 C2 C3 C4 180.000 20.000 3
KSG var_14 O1 C2 C7 C6 180.000 20.000 3
KSG var_15 C2 C7 O6 HO6 147.768 20.000 1
KSG var_16 C2 C7 C6 C5 -60.000 20.000 3
KSG var_17 C7 C6 O5 HO5 -159.337 20.000 1
KSG var_18 C7 C6 C5 C4 60.000 20.000 3
KSG var_19 C6 C5 O4 HO4 -177.677 20.000 1
KSG var_20 C6 C5 C4 C3 -60.000 20.000 3
KSG var_21 C5 C4 O3 HO3 -29.931 20.000 1
KSG var_22 C5 C4 C3 O2 180.000 20.000 3
KSG var_23 C4 C3 O2 HO2 117.912 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
KSG chir_01 C1 O1 O7 C12 negativ
KSG chir_02 C2 O1 C3 C7 positiv
KSG chir_03 C3 C2 O2 C4 negativ
KSG chir_04 C4 C3 O3 C5 negativ
KSG chir_05 C5 C4 O4 C6 negativ
KSG chir_06 C6 C5 O5 C7 positiv
KSG chir_07 C7 C2 C6 O6 negativ
KSG chir_08 C8 O7 C9 C10 positiv
KSG chir_09 C10 C8 C11 N2 positiv
KSG chir_10 C12 C1 C11 N1 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
KSG plan-1 N1 0.020
KSG plan-1 C12 0.020
KSG plan-1 HN11 0.020
KSG plan-1 HN12 0.020
KSG plan-2 N2 0.020
KSG plan-2 C10 0.020
KSG plan-2 C13 0.020
KSG plan-2 HN2 0.020
KSG plan-3 C13 0.020
KSG plan-3 N2 0.020
KSG plan-3 N3 0.020
KSG plan-3 C14 0.020
KSG plan-3 HN3 0.020
KSG plan-3 HN2 0.020
KSG plan-4 C14 0.020
KSG plan-4 C13 0.020
KSG plan-4 O8 0.020
KSG plan-4 O9 0.020
# ------------------------------------------------------
|
