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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
KBG KBG '2-KETO-BETA-D-GLUCOSE ' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KBG
#
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
KBG OAG O O 0.000 0.000 0.000 0.000
KBG CAH C C 0.000 -1.177 -0.147 0.224
KBG CAI C CH1 0.000 -2.097 1.046 0.406
KBG HAI H H 0.000 -2.358 1.158 1.468
KBG OAL O OH1 0.000 -1.452 2.231 -0.064
KBG HOAL H H 0.000 -0.638 2.376 0.437
KBG CAB C CH1 0.000 -1.788 -1.527 0.333
KBG HAB H H 0.000 -2.108 -1.707 1.369
KBG OAA O OH1 0.000 -0.824 -2.511 -0.049
KBG HOAA H H 0.000 -1.220 -3.391 0.014
KBG OAC O O2 0.000 -2.919 -1.602 -0.536
KBG CAD C CH1 0.000 -3.868 -0.633 -0.098
KBG HAD H H 0.000 -4.013 -0.729 0.987
KBG CAE C CH2 0.000 -5.201 -0.869 -0.811
KBG HAE1 H H 0.000 -5.041 -0.860 -1.891
KBG HAE2 H H 0.000 -5.903 -0.078 -0.541
KBG OAF O OH1 0.000 -5.734 -2.135 -0.417
KBG HOAF H H 0.000 -6.576 -2.284 -0.868
KBG CAJ C CH1 0.000 -3.364 0.777 -0.419
KBG HAJ H H 0.000 -3.130 0.851 -1.490
KBG OAK O OH1 0.000 -4.370 1.734 -0.079
KBG HOAK H H 0.000 -4.044 2.624 -0.270
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
KBG OAG n/a CAH START
KBG CAH OAG CAB .
KBG CAI CAH OAL .
KBG HAI CAI . .
KBG OAL CAI HOAL .
KBG HOAL OAL . .
KBG CAB CAH OAC .
KBG HAB CAB . .
KBG OAA CAB HOAA .
KBG HOAA OAA . .
KBG OAC CAB CAD .
KBG CAD OAC CAJ .
KBG HAD CAD . .
KBG CAE CAD OAF .
KBG HAE1 CAE . .
KBG HAE2 CAE . .
KBG OAF CAE HOAF .
KBG HOAF OAF . .
KBG CAJ CAD OAK .
KBG HAJ CAJ . .
KBG OAK CAJ HOAK .
KBG HOAK OAK . END
KBG CAJ CAI . 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
KBG OAK CAJ single 1.432 0.020
KBG HOAK OAK single 0.967 0.020
KBG CAJ CAI single 1.524 0.020
KBG CAJ CAD single 1.524 0.020
KBG HAJ CAJ single 1.099 0.020
KBG OAL CAI single 1.432 0.020
KBG CAI CAH single 1.500 0.020
KBG HAI CAI single 1.099 0.020
KBG HOAL OAL single 0.967 0.020
KBG CAH OAG double 1.220 0.020
KBG CAB CAH single 1.500 0.020
KBG OAA CAB single 1.432 0.020
KBG OAC CAB single 1.426 0.020
KBG HAB CAB single 1.099 0.020
KBG HOAA OAA single 0.967 0.020
KBG CAD OAC single 1.426 0.020
KBG CAE CAD single 1.524 0.020
KBG HAD CAD single 1.099 0.020
KBG OAF CAE single 1.432 0.020
KBG HAE1 CAE single 1.092 0.020
KBG HAE2 CAE single 1.092 0.020
KBG HOAF OAF 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
KBG OAG CAH CAI 120.500 3.000
KBG OAG CAH CAB 120.500 3.000
KBG CAI CAH CAB 120.000 3.000
KBG CAH CAI HAI 108.810 3.000
KBG CAH CAI OAL 109.470 3.000
KBG CAH CAI CAJ 109.470 3.000
KBG HAI CAI OAL 109.470 3.000
KBG HAI CAI CAJ 108.340 3.000
KBG OAL CAI CAJ 109.470 3.000
KBG CAI OAL HOAL 109.470 3.000
KBG CAH CAB HAB 108.810 3.000
KBG CAH CAB OAA 109.470 3.000
KBG CAH CAB OAC 109.470 3.000
KBG HAB CAB OAA 109.470 3.000
KBG HAB CAB OAC 109.470 3.000
KBG OAA CAB OAC 109.470 3.000
KBG CAB OAA HOAA 109.470 3.000
KBG CAB OAC CAD 111.800 3.000
KBG OAC CAD HAD 109.470 3.000
KBG OAC CAD CAE 109.470 3.000
KBG OAC CAD CAJ 109.470 3.000
KBG HAD CAD CAE 108.340 3.000
KBG HAD CAD CAJ 108.340 3.000
KBG CAE CAD CAJ 111.000 3.000
KBG CAD CAE HAE1 109.470 3.000
KBG CAD CAE HAE2 109.470 3.000
KBG CAD CAE OAF 109.470 3.000
KBG HAE1 CAE HAE2 107.900 3.000
KBG HAE1 CAE OAF 109.470 3.000
KBG HAE2 CAE OAF 109.470 3.000
KBG CAE OAF HOAF 109.470 3.000
KBG CAD CAJ HAJ 108.340 3.000
KBG CAD CAJ OAK 109.470 3.000
KBG CAD CAJ CAI 111.000 3.000
KBG HAJ CAJ OAK 109.470 3.000
KBG HAJ CAJ CAI 108.340 3.000
KBG OAK CAJ CAI 109.470 3.000
KBG CAJ OAK HOAK 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
KBG var_1 OAG CAH CAI OAL 0.000 20.000 3
KBG var_2 CAH CAI OAL HOAL -60.014 20.000 1
KBG var_3 OAG CAH CAB OAC -120.000 20.000 3
KBG var_4 CAH CAB OAA HOAA -179.448 20.000 1
KBG var_5 CAH CAB OAC CAD -60.000 20.000 1
KBG var_6 CAB OAC CAD CAJ 60.000 20.000 1
KBG var_7 OAC CAD CAE OAF 64.718 20.000 3
KBG var_8 CAD CAE OAF HOAF 179.994 20.000 1
KBG var_9 OAC CAD CAJ OAK 180.000 20.000 3
KBG var_10 CAD CAJ CAI CAH 60.000 20.000 3
KBG var_11 CAD CAJ OAK HOAK 179.164 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
KBG chir_01 CAJ OAK CAI CAD negativ
KBG chir_02 CAI CAJ OAL CAH positiv
KBG chir_03 CAB CAH OAA OAC positiv
KBG chir_04 CAD CAJ OAC CAE 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
KBG plan-1 CAH 0.020
KBG plan-1 CAI 0.000
KBG plan-1 OAG 0.000
KBG plan-1 CAB 0.000
# ------------------------------------------------------
|
