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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
CDR CDR '2,3-DIDEOXYFUCOSE ' non-polymer 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDR
#
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
CDR O4 O OH1 0.000 0.000 0.000 0.000
CDR HO4 H H 0.000 0.227 0.384 -0.858
CDR C4 C CH1 0.000 -1.326 0.393 0.361
CDR H4 H H 0.000 -1.379 1.488 0.431
CDR C3 C CH2 0.000 -2.315 -0.103 -0.700
CDR H31 H H 0.000 -2.193 -1.178 -0.848
CDR H32 H H 0.000 -2.137 0.416 -1.644
CDR C2 C CH2 0.000 -3.738 0.189 -0.214
CDR H22 H H 0.000 -4.459 -0.257 -0.903
CDR H21 H H 0.000 -3.897 1.268 -0.172
CDR C5 C CH1 0.000 -1.692 -0.224 1.712
CDR H5 H H 0.000 -1.662 -1.320 1.633
CDR C6 C CH3 0.000 -0.690 0.236 2.771
CDR H63 H H 0.000 0.285 -0.072 2.493
CDR H62 H H 0.000 -0.717 1.292 2.848
CDR H61 H H 0.000 -0.941 -0.192 3.706
CDR O1 O O2 0.000 -3.003 0.187 2.090
CDR C1 C CH1 0.000 -3.924 -0.411 1.180
CDR H1 H H 0.000 -3.743 -1.494 1.138
CDR OGL O OH1 0.000 -5.259 -0.170 1.627
CDR HOG H H 0.000 -5.378 -0.553 2.507
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
CDR O4 n/a C4 START
CDR HO4 O4 . .
CDR C4 O4 C5 .
CDR H4 C4 . .
CDR C3 C4 C2 .
CDR H31 C3 . .
CDR H32 C3 . .
CDR C2 C3 H21 .
CDR H22 C2 . .
CDR H21 C2 . .
CDR C5 C4 O1 .
CDR H5 C5 . .
CDR C6 C5 H61 .
CDR H63 C6 . .
CDR H62 C6 . .
CDR H61 C6 . .
CDR O1 C5 C1 .
CDR C1 O1 OGL .
CDR H1 C1 . .
CDR OGL C1 HOG .
CDR HOG OGL . END
CDR 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
CDR OGL C1 single 1.432 0.020
CDR HOG OGL single 0.967 0.020
CDR C1 C2 single 1.524 0.020
CDR C1 O1 single 1.426 0.020
CDR H1 C1 single 1.099 0.020
CDR C2 C3 single 1.524 0.020
CDR H21 C2 single 1.092 0.020
CDR H22 C2 single 1.092 0.020
CDR C3 C4 single 1.524 0.020
CDR H31 C3 single 1.092 0.020
CDR H32 C3 single 1.092 0.020
CDR C4 O4 single 1.432 0.020
CDR C5 C4 single 1.524 0.020
CDR H4 C4 single 1.099 0.020
CDR HO4 O4 single 0.967 0.020
CDR O1 C5 single 1.426 0.020
CDR C6 C5 single 1.524 0.020
CDR H5 C5 single 1.099 0.020
CDR H61 C6 single 1.059 0.020
CDR H62 C6 single 1.059 0.020
CDR 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
CDR HO4 O4 C4 109.470 3.000
CDR O4 C4 H4 109.470 3.000
CDR O4 C4 C3 109.470 3.000
CDR O4 C4 C5 109.470 3.000
CDR H4 C4 C3 108.340 3.000
CDR H4 C4 C5 108.340 3.000
CDR C3 C4 C5 111.000 3.000
CDR C4 C3 H31 109.470 3.000
CDR C4 C3 H32 109.470 3.000
CDR C4 C3 C2 111.000 3.000
CDR H31 C3 H32 107.900 3.000
CDR H31 C3 C2 109.470 3.000
CDR H32 C3 C2 109.470 3.000
CDR C3 C2 H22 109.470 3.000
CDR C3 C2 H21 109.470 3.000
CDR C3 C2 C1 111.000 3.000
CDR H22 C2 H21 107.900 3.000
CDR H22 C2 C1 109.470 3.000
CDR H21 C2 C1 109.470 3.000
CDR C4 C5 H5 108.340 3.000
CDR C4 C5 C6 111.000 3.000
CDR C4 C5 O1 109.470 3.000
CDR H5 C5 C6 108.340 3.000
CDR H5 C5 O1 109.470 3.000
CDR C6 C5 O1 109.470 3.000
CDR C5 C6 H63 109.470 3.000
CDR C5 C6 H62 109.470 3.000
CDR C5 C6 H61 109.470 3.000
CDR H63 C6 H62 109.470 3.000
CDR H63 C6 H61 109.470 3.000
CDR H62 C6 H61 109.470 3.000
CDR C5 O1 C1 111.800 3.000
CDR O1 C1 H1 109.470 3.000
CDR O1 C1 OGL 109.470 3.000
CDR O1 C1 C2 109.470 3.000
CDR H1 C1 OGL 109.470 3.000
CDR H1 C1 C2 108.340 3.000
CDR OGL C1 C2 109.470 3.000
CDR 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
CDR var_1 HO4 O4 C4 C5 179.479 20.000 1
CDR var_2 O4 C4 C3 C2 180.000 20.000 3
CDR var_3 C4 C3 C2 C1 -60.000 20.000 3
CDR var_4 O4 C4 C5 O1 180.000 20.000 3
CDR var_5 C4 C5 C6 H61 -179.869 20.000 3
CDR var_6 C4 C5 O1 C1 60.000 20.000 1
CDR var_7 C5 O1 C1 OGL 180.000 20.000 1
CDR var_8 O1 C1 C2 C3 60.000 20.000 3
CDR var_9 O1 C1 OGL HOG -59.893 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
CDR chir_01 C1 OGL C2 O1 negativ
CDR chir_02 C4 C3 O4 C5 positiv
CDR chir_03 C5 C4 O1 C6 positiv
# ------------------------------------------------------
|
