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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
ARW ARW 'METHYL BETA-D-ARABINOPYRANOSIDE ' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARW
#
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
ARW O4 O OH1 0.000 0.000 0.000 0.000
ARW HC H H 0.000 0.628 0.478 0.559
ARW C4 C CH1 0.000 -1.331 0.407 0.325
ARW H4 H H 0.000 -1.438 1.486 0.150
ARW C3 C CH1 0.000 -2.329 -0.357 -0.550
ARW H3 H H 0.000 -2.209 -0.051 -1.599
ARW O3 O OH1 0.000 -2.097 -1.761 -0.431
ARW HB H H 0.000 -1.196 -1.964 -0.719
ARW C2 C CH1 0.000 -3.748 -0.023 -0.077
ARW HA H H 0.000 -4.472 -0.647 -0.618
ARW O2 O OH1 0.000 -4.025 1.355 -0.330
ARW H2 H H 0.000 -4.920 1.564 -0.030
ARW C5 C CH2 0.000 -1.616 0.094 1.796
ARW H5C1 H H 0.000 -0.891 0.616 2.423
ARW H5C2 H H 0.000 -1.530 -0.982 1.960
ARW O5 O O2 0.000 -2.933 0.524 2.132
ARW C1 C CH1 0.000 -3.852 -0.303 1.423
ARW H1 H H 0.000 -3.616 -1.360 1.614
ARW O1 O O2 0.000 -5.181 -0.026 1.868
ARW CM C CH3 0.000 -5.216 -0.309 3.268
ARW HMC3 H H 0.000 -4.970 -1.326 3.430
ARW HMC2 H H 0.000 -4.517 0.308 3.771
ARW HMC1 H H 0.000 -6.189 -0.117 3.642
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
ARW O4 n/a C4 START
ARW HC O4 . .
ARW C4 O4 C5 .
ARW H4 C4 . .
ARW C3 C4 C2 .
ARW H3 C3 . .
ARW O3 C3 HB .
ARW HB O3 . .
ARW C2 C3 O2 .
ARW HA C2 . .
ARW O2 C2 H2 .
ARW H2 O2 . .
ARW C5 C4 O5 .
ARW H5C1 C5 . .
ARW H5C2 C5 . .
ARW O5 C5 C1 .
ARW C1 O5 O1 .
ARW H1 C1 . .
ARW O1 C1 CM .
ARW CM O1 HMC1 .
ARW HMC3 CM . .
ARW HMC2 CM . .
ARW HMC1 CM . END
ARW 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
ARW C1 C2 single 1.524 0.020
ARW O1 C1 single 1.426 0.020
ARW C1 O5 single 1.426 0.020
ARW H1 C1 single 1.099 0.020
ARW C2 C3 single 1.524 0.020
ARW O2 C2 single 1.432 0.020
ARW HA C2 single 1.099 0.020
ARW C3 C4 single 1.524 0.020
ARW O3 C3 single 1.432 0.020
ARW H3 C3 single 1.099 0.020
ARW C5 C4 single 1.524 0.020
ARW C4 O4 single 1.432 0.020
ARW H4 C4 single 1.099 0.020
ARW O5 C5 single 1.426 0.020
ARW H5C1 C5 single 1.092 0.020
ARW H5C2 C5 single 1.092 0.020
ARW CM O1 single 1.426 0.020
ARW H2 O2 single 0.967 0.020
ARW HB O3 single 0.967 0.020
ARW HC O4 single 0.967 0.020
ARW HMC1 CM single 1.059 0.020
ARW HMC2 CM single 1.059 0.020
ARW HMC3 CM single 1.059 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
ARW HC O4 C4 109.470 3.000
ARW O4 C4 H4 109.470 3.000
ARW O4 C4 C3 109.470 3.000
ARW O4 C4 C5 109.470 3.000
ARW H4 C4 C3 108.340 3.000
ARW H4 C4 C5 108.340 3.000
ARW C3 C4 C5 111.000 3.000
ARW C4 C3 H3 108.340 3.000
ARW C4 C3 O3 109.470 3.000
ARW C4 C3 C2 111.000 3.000
ARW H3 C3 O3 109.470 3.000
ARW H3 C3 C2 108.340 3.000
ARW O3 C3 C2 109.470 3.000
ARW C3 O3 HB 109.470 3.000
ARW C3 C2 HA 108.340 3.000
ARW C3 C2 O2 109.470 3.000
ARW C3 C2 C1 111.000 3.000
ARW HA C2 O2 109.470 3.000
ARW HA C2 C1 108.340 3.000
ARW O2 C2 C1 109.470 3.000
ARW C2 O2 H2 109.470 3.000
ARW C4 C5 H5C1 109.470 3.000
ARW C4 C5 H5C2 109.470 3.000
ARW C4 C5 O5 109.470 3.000
ARW H5C1 C5 H5C2 107.900 3.000
ARW H5C1 C5 O5 109.470 3.000
ARW H5C2 C5 O5 109.470 3.000
ARW C5 O5 C1 111.800 3.000
ARW O5 C1 H1 109.470 3.000
ARW O5 C1 O1 109.470 3.000
ARW O5 C1 C2 109.470 3.000
ARW H1 C1 O1 109.470 3.000
ARW H1 C1 C2 108.340 3.000
ARW O1 C1 C2 109.470 3.000
ARW C1 O1 CM 111.800 3.000
ARW O1 CM HMC3 109.470 3.000
ARW O1 CM HMC2 109.470 3.000
ARW O1 CM HMC1 109.470 3.000
ARW HMC3 CM HMC2 109.470 3.000
ARW HMC3 CM HMC1 109.470 3.000
ARW HMC2 CM HMC1 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
ARW var_1 HC O4 C4 C5 -59.940 20.000 1
ARW var_2 O4 C4 C3 C2 180.000 20.000 3
ARW var_3 C4 C3 O3 HB -59.917 20.000 1
ARW var_4 C4 C3 C2 O2 60.000 20.000 3
ARW var_5 C3 C2 O2 H2 -179.997 20.000 1
ARW var_6 O4 C4 C5 O5 180.000 20.000 3
ARW var_7 C4 C5 O5 C1 60.000 20.000 1
ARW var_8 C5 O5 C1 O1 180.000 20.000 1
ARW var_9 O5 C1 C2 C3 60.000 20.000 3
ARW var_10 O5 C1 O1 CM -59.839 20.000 1
ARW var_11 C1 O1 CM HMC1 -179.936 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
ARW chir_01 C1 C2 O1 O5 positiv
ARW chir_02 C2 C1 C3 O2 positiv
ARW chir_03 C3 C2 C4 O3 negativ
ARW chir_04 C4 C3 C5 O4 negativ
# ------------------------------------------------------
|
