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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
ARI ARI '[O4]-ACETOXY-2,3-DIDEOXYFUCOSE ' non-polymer 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARI
#
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
ARI OC4 O O -0.500 0.000 0.000 0.000
ARI CO4 C C 0.000 -0.812 0.940 0.146
ARI CME C CH3 0.000 -0.460 2.322 -0.341
ARI H43 H H 0.000 -1.168 2.635 -1.064
ARI H42 H H 0.000 -0.468 2.998 0.475
ARI H41 H H 0.000 0.506 2.309 -0.776
ARI O4 O O2 -0.500 -1.916 0.734 0.697
ARI C4 C CH1 0.000 -2.337 -0.612 1.206
ARI H4 H H 0.000 -1.439 -1.169 1.508
ARI C3 C CH2 0.000 -3.040 -1.387 0.087
ARI H31 H H 0.000 -3.202 -2.421 0.396
ARI H32 H H 0.000 -2.428 -1.370 -0.817
ARI C2 C CH2 0.000 -4.391 -0.718 -0.196
ARI H22 H H 0.000 -4.956 -1.320 -0.911
ARI H21 H H 0.000 -4.228 0.279 -0.609
ARI C5 C CH1 0.000 -3.276 -0.510 2.409
ARI H5 H H 0.000 -3.548 -1.521 2.745
ARI C6 C CH3 0.000 -2.569 0.229 3.546
ARI H63 H H 0.000 -1.694 -0.301 3.823
ARI H62 H H 0.000 -2.304 1.203 3.225
ARI H61 H H 0.000 -3.217 0.298 4.381
ARI O1 O O2 0.000 -4.455 0.200 2.041
ARI C1 C CH1 0.000 -5.176 -0.608 1.113
ARI H1 H H 0.000 -5.320 -1.611 1.538
ARI OGL O OH1 0.000 -6.449 -0.015 0.853
ARI HOG H H 0.000 -6.947 0.051 1.679
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
ARI OC4 n/a CO4 START
ARI CO4 OC4 O4 .
ARI CME CO4 H41 .
ARI H43 CME . .
ARI H42 CME . .
ARI H41 CME . .
ARI O4 CO4 C4 .
ARI C4 O4 C5 .
ARI H4 C4 . .
ARI C3 C4 C2 .
ARI H31 C3 . .
ARI H32 C3 . .
ARI C2 C3 H21 .
ARI H22 C2 . .
ARI H21 C2 . .
ARI C5 C4 O1 .
ARI H5 C5 . .
ARI C6 C5 H61 .
ARI H63 C6 . .
ARI H62 C6 . .
ARI H61 C6 . .
ARI O1 C5 C1 .
ARI C1 O1 OGL .
ARI H1 C1 . .
ARI OGL C1 HOG .
ARI HOG OGL . END
ARI 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
ARI OGL C1 single 1.432 0.020
ARI HOG OGL single 0.967 0.020
ARI C1 C2 single 1.524 0.020
ARI C1 O1 single 1.426 0.020
ARI H1 C1 single 1.099 0.020
ARI C2 C3 single 1.524 0.020
ARI H21 C2 single 1.092 0.020
ARI H22 C2 single 1.092 0.020
ARI C3 C4 single 1.524 0.020
ARI H31 C3 single 1.092 0.020
ARI H32 C3 single 1.092 0.020
ARI C4 O4 single 1.426 0.020
ARI C5 C4 single 1.524 0.020
ARI H4 C4 single 1.099 0.020
ARI O4 CO4 deloc 1.454 0.020
ARI CME CO4 single 1.500 0.020
ARI H41 CME single 1.059 0.020
ARI H42 CME single 1.059 0.020
ARI H43 CME single 1.059 0.020
ARI CO4 OC4 deloc 1.220 0.020
ARI O1 C5 single 1.426 0.020
ARI C6 C5 single 1.524 0.020
ARI H5 C5 single 1.099 0.020
ARI H61 C6 single 1.059 0.020
ARI H62 C6 single 1.059 0.020
ARI H63 C6 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
ARI OC4 CO4 CME 123.000 3.000
ARI OC4 CO4 O4 119.000 3.000
ARI CME CO4 O4 120.000 3.000
ARI CO4 CME H43 109.470 3.000
ARI CO4 CME H42 109.470 3.000
ARI CO4 CME H41 109.470 3.000
ARI H43 CME H42 109.470 3.000
ARI H43 CME H41 109.470 3.000
ARI H42 CME H41 109.470 3.000
ARI CO4 O4 C4 111.800 3.000
ARI O4 C4 H4 109.470 3.000
ARI O4 C4 C3 109.470 3.000
ARI O4 C4 C5 109.470 3.000
ARI H4 C4 C3 108.340 3.000
ARI H4 C4 C5 108.340 3.000
ARI C3 C4 C5 111.000 3.000
ARI C4 C3 H31 109.470 3.000
ARI C4 C3 H32 109.470 3.000
ARI C4 C3 C2 111.000 3.000
ARI H31 C3 H32 107.900 3.000
ARI H31 C3 C2 109.470 3.000
ARI H32 C3 C2 109.470 3.000
ARI C3 C2 H22 109.470 3.000
ARI C3 C2 H21 109.470 3.000
ARI C3 C2 C1 111.000 3.000
ARI H22 C2 H21 107.900 3.000
ARI H22 C2 C1 109.470 3.000
ARI H21 C2 C1 109.470 3.000
ARI C4 C5 H5 108.340 3.000
ARI C4 C5 C6 111.000 3.000
ARI C4 C5 O1 109.470 3.000
ARI H5 C5 C6 108.340 3.000
ARI H5 C5 O1 109.470 3.000
ARI C6 C5 O1 109.470 3.000
ARI C5 C6 H63 109.470 3.000
ARI C5 C6 H62 109.470 3.000
ARI C5 C6 H61 109.470 3.000
ARI H63 C6 H62 109.470 3.000
ARI H63 C6 H61 109.470 3.000
ARI H62 C6 H61 109.470 3.000
ARI C5 O1 C1 111.800 3.000
ARI O1 C1 H1 109.470 3.000
ARI O1 C1 OGL 109.470 3.000
ARI O1 C1 C2 109.470 3.000
ARI H1 C1 OGL 109.470 3.000
ARI H1 C1 C2 108.340 3.000
ARI OGL C1 C2 109.470 3.000
ARI C1 OGL HOG 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
ARI var_1 OC4 CO4 CME H41 0.037 20.000 1
ARI var_2 OC4 CO4 O4 C4 -0.010 20.000 1
ARI var_3 CO4 O4 C4 C5 149.727 20.000 1
ARI var_4 O4 C4 C3 C2 -60.000 20.000 3
ARI var_5 C4 C3 C2 C1 -60.000 20.000 3
ARI var_6 O4 C4 C5 O1 60.000 20.000 3
ARI var_7 C4 C5 C6 H61 -179.886 20.000 3
ARI var_8 C4 C5 O1 C1 60.000 20.000 1
ARI var_9 C5 O1 C1 OGL 180.000 20.000 1
ARI var_10 O1 C1 C2 C3 60.000 20.000 3
ARI var_11 O1 C1 OGL HOG -59.971 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
ARI chir_01 C1 OGL C2 O1 negativ
ARI chir_02 C4 C3 O4 C5 negativ
ARI chir_03 C5 C4 O1 C6 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
ARI plan-1 CO4 0.020
ARI plan-1 O4 0.000
ARI plan-1 CME 0.000
ARI plan-1 OC4 0.000
# ------------------------------------------------------
|
