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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
XMM XMM '(2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO' pyranose 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XMM
#
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
XMM C1 C CH1 0.000 0.000 0.000 0.000
XMM H1 H H 0.000 0.629 -0.573 0.696
XMM C2 C CH1 0.000 0.644 1.363 -0.265
XMM H2 H H 0.000 0.759 1.906 0.684
XMM O2 O OH1 0.000 1.927 1.177 -0.867
XMM HO2 H H 0.000 2.490 0.665 -0.272
XMM O1 O O2 0.000 -1.294 0.192 0.576
XMM C7 C CR5 0.000 -1.719 -1.030 1.001
XMM C11 C CR15 0.000 -1.050 -2.192 0.898
XMM H11 H H 0.000 -0.068 -2.307 0.456
XMM N1 N NR15 0.000 -1.798 -3.210 1.439
XMM HN1 H H 0.000 -1.507 -4.208 1.484
XMM C9 C CR56 0.000 -2.992 -2.713 1.911
XMM C12 C CR16 0.000 -4.089 -3.297 2.536
XMM H12 H H 0.000 -4.096 -4.362 2.735
XMM C14 C CR16 0.000 -5.167 -2.521 2.903
XMM H14 H H 0.000 -6.018 -2.982 3.389
XMM C13 C CR6 0.000 -5.172 -1.154 2.655
XMM C10 C CR6 0.000 -4.096 -0.554 2.037
XMM CL CL CL 0.000 -4.107 1.154 1.730
XMM C8 C CR56 0.000 -2.994 -1.328 1.664
XMM BR BR BR 0.000 -6.663 -0.111 3.169
XMM O5 O O2 0.000 -0.128 -0.719 -1.225
XMM C5 C CH1 0.000 -1.089 -0.037 -2.028
XMM H5 H H 0.000 -2.010 0.112 -1.447
XMM C6 C CH2 0.000 -1.402 -0.875 -3.269
XMM H61 H H 0.000 -0.473 -1.098 -3.800
XMM H62 H H 0.000 -2.069 -0.315 -3.927
XMM O6 O OH1 0.000 -2.032 -2.095 -2.874
XMM HO6 H H 0.000 -2.229 -2.625 -3.659
XMM C4 C CH1 0.000 -0.533 1.322 -2.458
XMM H4 H H 0.000 0.401 1.177 -3.018
XMM O4 O OH1 0.000 -1.488 1.990 -3.284
XMM HO4 H H 0.000 -1.138 2.851 -3.549
XMM C3 C CH1 0.000 -0.257 2.167 -1.208
XMM H3 H H 0.000 -1.205 2.401 -0.704
XMM O3 O OH1 0.000 0.400 3.379 -1.582
XMM HO3 H H 0.000 0.584 3.903 -0.790
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
XMM C1 n/a O5 START
XMM H1 C1 . .
XMM C2 C1 O2 .
XMM H2 C2 . .
XMM O2 C2 HO2 .
XMM HO2 O2 . .
XMM O1 C1 C7 .
XMM C7 O1 C11 .
XMM C11 C7 N1 .
XMM H11 C11 . .
XMM N1 C11 C9 .
XMM HN1 N1 . .
XMM C9 N1 C12 .
XMM C12 C9 C14 .
XMM H12 C12 . .
XMM C14 C12 C13 .
XMM H14 C14 . .
XMM C13 C14 BR .
XMM C10 C13 C8 .
XMM CL C10 . .
XMM C8 C10 . .
XMM BR C13 . .
XMM O5 C1 . END
XMM C5 O5 C4 .
XMM H5 C5 . .
XMM C6 C5 O6 .
XMM H61 C6 . .
XMM H62 C6 . .
XMM O6 C6 HO6 .
XMM HO6 O6 . .
XMM C4 C5 C3 .
XMM H4 C4 . .
XMM O4 C4 HO4 .
XMM HO4 O4 . .
XMM C3 C4 O3 .
XMM H3 C3 . .
XMM O3 C3 HO3 .
XMM HO3 O3 . .
XMM C2 C3 . ADD
XMM C7 C8 . ADD
XMM C8 C9 . 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
XMM O2 C2 single 1.432 0.020
XMM HO2 O2 single 0.967 0.020
XMM C2 C3 single 1.524 0.020
XMM C2 C1 single 1.524 0.020
XMM H2 C2 single 1.099 0.020
XMM O3 C3 single 1.432 0.020
XMM C3 C4 single 1.524 0.020
XMM H3 C3 single 1.099 0.020
XMM HO3 O3 single 0.967 0.020
XMM O4 C4 single 1.432 0.020
XMM C4 C5 single 1.524 0.020
XMM H4 C4 single 1.099 0.020
XMM HO4 O4 single 0.967 0.020
XMM C5 O5 single 1.426 0.020
XMM C6 C5 single 1.524 0.020
XMM H5 C5 single 1.099 0.020
XMM O5 C1 single 1.426 0.020
XMM O6 C6 single 1.432 0.020
XMM H61 C6 single 1.092 0.020
XMM H62 C6 single 1.092 0.020
XMM HO6 O6 single 0.967 0.020
XMM O1 C1 single 1.426 0.020
XMM H1 C1 single 1.099 0.020
XMM C7 O1 single 1.370 0.020
XMM C7 C8 single 1.490 0.020
XMM C11 C7 double 1.387 0.020
XMM C8 C9 double 1.490 0.020
XMM C8 C10 single 1.490 0.020
XMM C9 N1 single 1.340 0.020
XMM C12 C9 single 1.390 0.020
XMM N1 C11 single 1.350 0.020
XMM HN1 N1 single 1.040 0.020
XMM H11 C11 single 1.083 0.020
XMM CL C10 single 1.795 0.020
XMM C10 C13 double 1.487 0.020
XMM BR C13 single 1.890 0.020
XMM C13 C14 single 1.390 0.020
XMM C14 C12 double 1.390 0.020
XMM H14 C14 single 1.083 0.020
XMM H12 C12 single 1.083 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
XMM H1 C1 C2 108.340 3.000
XMM H1 C1 O1 109.470 3.000
XMM C2 C1 O1 109.470 3.000
XMM H1 C1 O5 109.470 3.000
XMM C2 C1 O5 109.470 3.000
XMM O1 C1 O5 109.470 3.000
XMM C1 C2 H2 108.340 3.000
XMM C1 C2 O2 109.470 3.000
XMM C1 C2 C3 111.000 3.000
XMM H2 C2 O2 109.470 3.000
XMM H2 C2 C3 108.340 3.000
XMM O2 C2 C3 109.470 3.000
XMM C2 O2 HO2 109.470 3.000
XMM C1 O1 C7 120.000 3.000
XMM O1 C7 C11 108.000 3.000
XMM O1 C7 C8 108.000 3.000
XMM C11 C7 C8 108.000 3.000
XMM C7 C11 H11 126.000 3.000
XMM C7 C11 N1 108.000 3.000
XMM H11 C11 N1 126.000 3.000
XMM C11 N1 HN1 126.000 3.000
XMM C11 N1 C9 108.000 3.000
XMM HN1 N1 C9 126.000 3.000
XMM N1 C9 C12 132.000 3.000
XMM N1 C9 C8 108.000 3.000
XMM C12 C9 C8 120.000 3.000
XMM C9 C12 H12 120.000 3.000
XMM C9 C12 C14 120.000 3.000
XMM H12 C12 C14 120.000 3.000
XMM C12 C14 H14 120.000 3.000
XMM C12 C14 C13 120.000 3.000
XMM H14 C14 C13 120.000 3.000
XMM C14 C13 C10 120.000 3.000
XMM C14 C13 BR 120.000 3.000
XMM C10 C13 BR 120.000 3.000
XMM C13 C10 CL 120.000 3.000
XMM C13 C10 C8 120.000 3.000
XMM CL C10 C8 120.000 3.000
XMM C10 C8 C7 132.000 3.000
XMM C10 C8 C9 120.000 3.000
XMM C7 C8 C9 108.000 3.000
XMM C1 O5 C5 111.800 3.000
XMM O5 C5 H5 109.470 3.000
XMM O5 C5 C6 109.470 3.000
XMM O5 C5 C4 109.470 3.000
XMM H5 C5 C6 108.340 3.000
XMM H5 C5 C4 108.340 3.000
XMM C6 C5 C4 111.000 3.000
XMM C5 C6 H61 109.470 3.000
XMM C5 C6 H62 109.470 3.000
XMM C5 C6 O6 109.470 3.000
XMM H61 C6 H62 107.900 3.000
XMM H61 C6 O6 109.470 3.000
XMM H62 C6 O6 109.470 3.000
XMM C6 O6 HO6 109.470 3.000
XMM C5 C4 H4 108.340 3.000
XMM C5 C4 O4 109.470 3.000
XMM C5 C4 C3 111.000 3.000
XMM H4 C4 O4 109.470 3.000
XMM H4 C4 C3 108.340 3.000
XMM O4 C4 C3 109.470 3.000
XMM C4 O4 HO4 109.470 3.000
XMM C4 C3 H3 108.340 3.000
XMM C4 C3 O3 109.470 3.000
XMM C4 C3 C2 111.000 3.000
XMM H3 C3 O3 109.470 3.000
XMM H3 C3 C2 108.340 3.000
XMM O3 C3 C2 109.470 3.000
XMM C3 O3 HO3 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
XMM var_1 O5 C1 C2 O2 -60.000 20.000 3
XMM var_2 C1 C2 C3 C4 -60.000 20.000 3
XMM var_3 C1 C2 O2 HO2 -59.995 20.000 1
XMM var_4 O5 C1 O1 C7 70.025 20.000 1
XMM var_5 C1 O1 C7 C11 0.036 20.000 1
XMM CONST_1 O1 C7 C8 C10 0.000 0.000 0
XMM CONST_2 O1 C7 C11 N1 180.000 0.000 0
XMM CONST_3 C7 C11 N1 C9 0.000 0.000 0
XMM CONST_4 C11 N1 C9 C12 180.000 0.000 0
XMM CONST_5 N1 C9 C12 C14 180.000 0.000 0
XMM CONST_6 C9 C12 C14 C13 0.000 0.000 0
XMM CONST_7 C12 C14 C13 BR 180.000 0.000 0
XMM CONST_8 C14 C13 C10 C8 0.000 0.000 0
XMM CONST_9 C13 C10 C8 C7 180.000 0.000 0
XMM CONST_10 C10 C8 C9 N1 180.000 0.000 0
XMM var_6 C1 O5 C5 C4 60.000 20.000 1
XMM var_7 O5 C5 C6 O6 64.888 20.000 3
XMM var_8 C5 C6 O6 HO6 -179.971 20.000 1
XMM var_9 O5 C5 C4 C3 -60.000 20.000 3
XMM var_10 C5 C4 O4 HO4 179.549 20.000 1
XMM var_11 C5 C4 C3 O3 180.000 20.000 3
XMM var_12 C4 C3 O3 HO3 -179.174 20.000 1
XMM var_1 C5 O5 C1 C2 -60.000 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
XMM chir_01 C2 O2 C3 C1 negativ
XMM chir_02 C3 C2 O3 C4 negativ
XMM chir_03 C4 C3 O4 C5 positiv
XMM chir_04 C5 C4 O5 C6 positiv
XMM chir_05 C1 C2 O5 O1 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
XMM plan-1 C7 0.020
XMM plan-1 O1 0.020
XMM plan-1 C8 0.020
XMM plan-1 C11 0.020
XMM plan-1 N1 0.020
XMM plan-1 C9 0.020
XMM plan-1 C10 0.020
XMM plan-1 C13 0.020
XMM plan-1 C14 0.020
XMM plan-1 C12 0.020
XMM plan-1 HN1 0.020
XMM plan-1 H11 0.020
XMM plan-1 CL 0.020
XMM plan-1 BR 0.020
XMM plan-1 H14 0.020
XMM plan-1 H12 0.020
# ------------------------------------------------------
|
