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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
CBF CBF 'C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL)' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBF
#
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
CBF O7 O O 0.000 0.000 0.000 0.000
CBF C7 C C 0.000 -1.066 0.127 0.565
CBF N1 N NH2 0.000 -1.116 0.156 1.911
CBF HN12 H H 0.000 -0.266 0.072 2.457
CBF HN11 H H 0.000 -2.004 0.261 2.387
CBF C1 C CT 0.000 -2.335 0.252 -0.240
CBF O5 O O2 0.000 -2.905 1.545 -0.034
CBF O1 O OH1 0.000 -2.039 0.076 -1.627
CBF HO1 H H 0.000 -1.410 0.753 -1.910
CBF C2 C CH1 0.000 -3.331 -0.821 0.209
CBF H2 H H 0.000 -3.528 -0.713 1.285
CBF O2 O OH1 0.000 -2.788 -2.117 -0.049
CBF HO2 H H 0.000 -1.960 -2.221 0.440
CBF C3 C CH1 0.000 -4.639 -0.650 -0.570
CBF H3 H H 0.000 -4.452 -0.809 -1.641
CBF O3 O OH1 0.000 -5.600 -1.600 -0.105
CBF HO3 H H 0.000 -5.259 -2.494 -0.240
CBF C4 C CH1 0.000 -5.171 0.770 -0.347
CBF H4 H H 0.000 -5.405 0.912 0.718
CBF O4 O OH1 0.000 -6.352 0.964 -1.127
CBF HO4 H H 0.000 -6.685 1.861 -0.989
CBF C5 C CH1 0.000 -4.103 1.780 -0.775
CBF H5 H H 0.000 -3.899 1.664 -1.849
CBF C6 C CH2 0.000 -4.604 3.199 -0.500
CBF H61 H H 0.000 -4.724 3.339 0.577
CBF H62 H H 0.000 -5.567 3.347 -0.994
CBF O6 O OH1 0.000 -3.659 4.144 -1.003
CBF HO6 H H 0.000 -3.976 5.040 -0.829
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
CBF O7 n/a C7 START
CBF C7 O7 C1 .
CBF N1 C7 HN11 .
CBF HN12 N1 . .
CBF HN11 N1 . .
CBF C1 C7 C2 .
CBF O5 C1 . .
CBF O1 C1 HO1 .
CBF HO1 O1 . .
CBF C2 C1 C3 .
CBF H2 C2 . .
CBF O2 C2 HO2 .
CBF HO2 O2 . .
CBF C3 C2 C4 .
CBF H3 C3 . .
CBF O3 C3 HO3 .
CBF HO3 O3 . .
CBF C4 C3 C5 .
CBF H4 C4 . .
CBF O4 C4 HO4 .
CBF HO4 O4 . .
CBF C5 C4 C6 .
CBF H5 C5 . .
CBF C6 C5 O6 .
CBF H61 C6 . .
CBF H62 C6 . .
CBF O6 C6 HO6 .
CBF HO6 O6 . END
CBF C5 O5 . 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
CBF O6 C6 single 1.432 0.020
CBF HO6 O6 single 0.967 0.020
CBF C6 C5 single 1.524 0.020
CBF H61 C6 single 1.092 0.020
CBF H62 C6 single 1.092 0.020
CBF C5 O5 single 1.426 0.020
CBF C5 C4 single 1.524 0.020
CBF H5 C5 single 1.099 0.020
CBF O5 C1 single 1.426 0.020
CBF O1 C1 single 1.432 0.020
CBF C1 C7 single 1.507 0.020
CBF C2 C1 single 1.524 0.020
CBF HO1 O1 single 0.967 0.020
CBF C7 O7 double 1.220 0.020
CBF N1 C7 single 1.332 0.020
CBF HN11 N1 single 1.010 0.020
CBF HN12 N1 single 1.010 0.020
CBF O2 C2 single 1.432 0.020
CBF C3 C2 single 1.524 0.020
CBF H2 C2 single 1.099 0.020
CBF HO2 O2 single 0.967 0.020
CBF O3 C3 single 1.432 0.020
CBF C4 C3 single 1.524 0.020
CBF H3 C3 single 1.099 0.020
CBF HO3 O3 single 0.967 0.020
CBF O4 C4 single 1.432 0.020
CBF H4 C4 single 1.099 0.020
CBF HO4 O4 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
CBF O7 C7 N1 123.000 3.000
CBF O7 C7 C1 120.500 3.000
CBF N1 C7 C1 120.000 3.000
CBF C7 N1 HN12 120.000 3.000
CBF C7 N1 HN11 120.000 3.000
CBF HN12 N1 HN11 120.000 3.000
CBF C7 C1 O5 109.470 3.000
CBF C7 C1 O1 109.470 3.000
CBF C7 C1 C2 109.470 3.000
CBF O5 C1 O1 109.470 3.000
CBF O5 C1 C2 109.470 3.000
CBF O1 C1 C2 109.470 3.000
CBF C1 O5 C5 111.800 3.000
CBF C1 O1 HO1 109.470 3.000
CBF C1 C2 H2 108.340 3.000
CBF C1 C2 O2 109.470 3.000
CBF C1 C2 C3 111.000 3.000
CBF H2 C2 O2 109.470 3.000
CBF H2 C2 C3 108.340 3.000
CBF O2 C2 C3 109.470 3.000
CBF C2 O2 HO2 109.470 3.000
CBF C2 C3 H3 108.340 3.000
CBF C2 C3 O3 109.470 3.000
CBF C2 C3 C4 111.000 3.000
CBF H3 C3 O3 109.470 3.000
CBF H3 C3 C4 108.340 3.000
CBF O3 C3 C4 109.470 3.000
CBF C3 O3 HO3 109.470 3.000
CBF C3 C4 H4 108.340 3.000
CBF C3 C4 O4 109.470 3.000
CBF C3 C4 C5 111.000 3.000
CBF H4 C4 O4 109.470 3.000
CBF H4 C4 C5 108.340 3.000
CBF O4 C4 C5 109.470 3.000
CBF C4 O4 HO4 109.470 3.000
CBF C4 C5 H5 108.340 3.000
CBF C4 C5 C6 111.000 3.000
CBF C4 C5 O5 109.470 3.000
CBF H5 C5 C6 108.340 3.000
CBF H5 C5 O5 109.470 3.000
CBF C6 C5 O5 109.470 3.000
CBF C5 C6 H61 109.470 3.000
CBF C5 C6 H62 109.470 3.000
CBF C5 C6 O6 109.470 3.000
CBF H61 C6 H62 107.900 3.000
CBF H61 C6 O6 109.470 3.000
CBF H62 C6 O6 109.470 3.000
CBF C6 O6 HO6 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
CBF CONST_1 O7 C7 N1 HN11 180.000 0.000 0
CBF var_1 O7 C7 C1 C2 125.024 20.000 1
CBF var_2 C7 C1 O5 C5 180.000 20.000 1
CBF var_3 C7 C1 O1 HO1 -60.041 20.000 1
CBF var_4 C7 C1 C2 C3 180.000 20.000 1
CBF var_5 C1 C2 O2 HO2 59.965 20.000 1
CBF var_6 C1 C2 C3 C4 -60.000 20.000 3
CBF var_7 C2 C3 O3 HO3 -59.918 20.000 1
CBF var_8 C2 C3 C4 C5 60.000 20.000 3
CBF var_9 C3 C4 O4 HO4 -179.725 20.000 1
CBF var_10 C3 C4 C5 C6 180.000 20.000 3
CBF var_11 C4 C5 O5 C1 60.000 20.000 1
CBF var_12 C4 C5 C6 O6 -175.100 20.000 3
CBF var_13 C5 C6 O6 HO6 179.982 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
CBF chir_01 C5 C6 O5 C4 negativ
CBF chir_02 C1 O5 O1 C7 negativ
CBF chir_03 C2 C1 O2 C3 positiv
CBF chir_04 C3 C2 O3 C4 negativ
CBF chir_05 C4 C5 C3 O4 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
CBF plan-1 C7 0.020
CBF plan-1 C1 0.020
CBF plan-1 O7 0.020
CBF plan-1 N1 0.020
CBF plan-1 HN12 0.020
CBF plan-1 HN11 0.020
CBF plan-2 N1 0.020
CBF plan-2 C7 0.020
CBF plan-2 HN11 0.020
CBF plan-2 HN12 0.020
# ------------------------------------------------------
|
