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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
XLM XLM 'METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPH' non-polymer 44 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XLM
#
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
XLM "O6'" O OH1 0.000 0.000 0.000 0.000
XLM "H6'" H H 0.000 0.736 0.440 0.445
XLM "C6'" C CH2 0.000 -1.232 0.579 0.433
XLM "H6'1" H H 0.000 -1.240 1.643 0.188
XLM "H6'2" H H 0.000 -1.331 0.455 1.514
XLM "C5'" C CH1 0.000 -2.398 -0.118 -0.271
XLM "H5'" H H 0.000 -2.295 0.006 -1.358
XLM "O5'" O O2 0.000 -2.385 -1.506 0.051
XLM "C1'" C CH1 0.000 -3.370 -2.147 -0.758
XLM "H1'" H H 0.000 -3.293 -3.236 -0.635
XLM "O1'" O O2 0.000 -3.150 -1.806 -2.129
XLM "C7'" C CH3 0.000 -1.838 -2.263 -2.463
XLM "H7'3" H H 0.000 -1.128 -1.785 -1.840
XLM "H7'2" H H 0.000 -1.781 -3.311 -2.322
XLM "H7'1" H H 0.000 -1.630 -2.032 -3.476
XLM "C4'" C CH1 0.000 -3.717 0.509 0.190
XLM "H4'" H H 0.000 -3.833 0.366 1.273
XLM "O4'" O OH1 0.000 -3.712 1.906 -0.110
XLM HE H H 0.000 -2.976 2.331 0.350
XLM "C3'" C CH1 0.000 -4.877 -0.172 -0.545
XLM "H3'" H H 0.000 -4.820 0.058 -1.618
XLM "C2'" C CH1 0.000 -4.766 -1.685 -0.338
XLM "H2'" H H 0.000 -5.522 -2.196 -0.951
XLM "O2'" O OH1 0.000 -4.979 -1.996 1.040
XLM HD H H 0.000 -4.909 -2.951 1.169
XLM "O3'" O O2 0.000 -6.119 0.298 -0.018
XLM C1 C CH1 0.000 -7.066 0.243 -1.086
XLM H1 H H 0.000 -7.159 -0.793 -1.439
XLM O5 O O2 0.000 -6.623 1.070 -2.158
XLM C5 C CH2 0.000 -7.496 0.847 -3.264
XLM H5C1 H H 0.000 -7.555 -0.224 -3.466
XLM H5C2 H H 0.000 -7.102 1.361 -4.143
XLM C4 C CH1 0.000 -8.891 1.385 -2.940
XLM H4 H H 0.000 -8.828 2.458 -2.711
XLM O4 O OH1 0.000 -9.753 1.185 -4.062
XLM HC H H 0.000 -9.397 1.654 -4.829
XLM C3 C CH1 0.000 -9.445 0.635 -1.725
XLM H3 H H 0.000 -9.607 -0.420 -1.986
XLM O3 O OH1 0.000 -10.683 1.224 -1.321
XLM HB H H 0.000 -11.317 1.173 -2.049
XLM C2 C CH1 0.000 -8.428 0.732 -0.583
XLM H2 H H 0.000 -8.344 1.777 -0.253
XLM O2 O OH1 0.000 -8.855 -0.082 0.510
XLM HA H H 0.000 -8.212 -0.019 1.228
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
XLM "O6'" n/a "C6'" START
XLM "H6'" "O6'" . .
XLM "C6'" "O6'" "C5'" .
XLM "H6'1" "C6'" . .
XLM "H6'2" "C6'" . .
XLM "C5'" "C6'" "C4'" .
XLM "H5'" "C5'" . .
XLM "O5'" "C5'" "C1'" .
XLM "C1'" "O5'" "O1'" .
XLM "H1'" "C1'" . .
XLM "O1'" "C1'" "C7'" .
XLM "C7'" "O1'" "H7'1" .
XLM "H7'3" "C7'" . .
XLM "H7'2" "C7'" . .
XLM "H7'1" "C7'" . .
XLM "C4'" "C5'" "C3'" .
XLM "H4'" "C4'" . .
XLM "O4'" "C4'" HE .
XLM HE "O4'" . .
XLM "C3'" "C4'" "O3'" .
XLM "H3'" "C3'" . .
XLM "C2'" "C3'" "O2'" .
XLM "H2'" "C2'" . .
XLM "O2'" "C2'" HD .
XLM HD "O2'" . .
XLM "O3'" "C3'" C1 .
XLM C1 "O3'" O5 .
XLM H1 C1 . .
XLM O5 C1 C5 .
XLM C5 O5 C4 .
XLM H5C1 C5 . .
XLM H5C2 C5 . .
XLM C4 C5 C3 .
XLM H4 C4 . .
XLM O4 C4 HC .
XLM HC O4 . .
XLM C3 C4 C2 .
XLM H3 C3 . .
XLM O3 C3 HB .
XLM HB O3 . .
XLM C2 C3 O2 .
XLM H2 C2 . .
XLM O2 C2 HA .
XLM HA O2 . END
XLM C1 C2 . ADD
XLM "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
XLM C1 C2 single 1.524 0.020
XLM O5 C1 single 1.426 0.020
XLM C1 "O3'" single 1.426 0.020
XLM H1 C1 single 1.099 0.020
XLM C2 C3 single 1.524 0.020
XLM O2 C2 single 1.432 0.020
XLM H2 C2 single 1.099 0.020
XLM C3 C4 single 1.524 0.020
XLM O3 C3 single 1.432 0.020
XLM H3 C3 single 1.099 0.020
XLM C4 C5 single 1.524 0.020
XLM O4 C4 single 1.432 0.020
XLM H4 C4 single 1.099 0.020
XLM C5 O5 single 1.426 0.020
XLM H5C1 C5 single 1.092 0.020
XLM H5C2 C5 single 1.092 0.020
XLM HA O2 single 0.967 0.020
XLM HB O3 single 0.967 0.020
XLM HC O4 single 0.967 0.020
XLM "C1'" "C2'" single 1.524 0.020
XLM "O1'" "C1'" single 1.426 0.020
XLM "C1'" "O5'" single 1.426 0.020
XLM "H1'" "C1'" single 1.099 0.020
XLM "C2'" "C3'" single 1.524 0.020
XLM "O2'" "C2'" single 1.432 0.020
XLM "H2'" "C2'" single 1.099 0.020
XLM "C3'" "C4'" single 1.524 0.020
XLM "O3'" "C3'" single 1.426 0.020
XLM "H3'" "C3'" single 1.099 0.020
XLM "C4'" "C5'" single 1.524 0.020
XLM "O4'" "C4'" single 1.432 0.020
XLM "H4'" "C4'" single 1.099 0.020
XLM "C5'" "C6'" single 1.524 0.020
XLM "O5'" "C5'" single 1.426 0.020
XLM "H5'" "C5'" single 1.099 0.020
XLM "C6'" "O6'" single 1.432 0.020
XLM "H6'1" "C6'" single 1.092 0.020
XLM "H6'2" "C6'" single 1.092 0.020
XLM "C7'" "O1'" single 1.426 0.020
XLM "H7'1" "C7'" single 1.059 0.020
XLM "H7'2" "C7'" single 1.059 0.020
XLM "H7'3" "C7'" single 1.059 0.020
XLM HD "O2'" single 0.967 0.020
XLM HE "O4'" single 0.967 0.020
XLM "H6'" "O6'" 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
XLM "H6'" "O6'" "C6'" 109.470 3.000
XLM "O6'" "C6'" "H6'1" 109.470 3.000
XLM "O6'" "C6'" "H6'2" 109.470 3.000
XLM "O6'" "C6'" "C5'" 109.470 3.000
XLM "H6'1" "C6'" "H6'2" 107.900 3.000
XLM "H6'1" "C6'" "C5'" 109.470 3.000
XLM "H6'2" "C6'" "C5'" 109.470 3.000
XLM "C6'" "C5'" "H5'" 108.340 3.000
XLM "C6'" "C5'" "O5'" 109.470 3.000
XLM "C6'" "C5'" "C4'" 111.000 3.000
XLM "H5'" "C5'" "O5'" 109.470 3.000
XLM "H5'" "C5'" "C4'" 108.340 3.000
XLM "O5'" "C5'" "C4'" 109.470 3.000
XLM "C5'" "O5'" "C1'" 111.800 3.000
XLM "O5'" "C1'" "H1'" 109.470 3.000
XLM "O5'" "C1'" "O1'" 109.470 3.000
XLM "O5'" "C1'" "C2'" 109.470 3.000
XLM "H1'" "C1'" "O1'" 109.470 3.000
XLM "H1'" "C1'" "C2'" 108.340 3.000
XLM "O1'" "C1'" "C2'" 109.470 3.000
XLM "C1'" "O1'" "C7'" 111.800 3.000
XLM "O1'" "C7'" "H7'3" 109.470 3.000
XLM "O1'" "C7'" "H7'2" 109.470 3.000
XLM "O1'" "C7'" "H7'1" 109.470 3.000
XLM "H7'3" "C7'" "H7'2" 109.470 3.000
XLM "H7'3" "C7'" "H7'1" 109.470 3.000
XLM "H7'2" "C7'" "H7'1" 109.470 3.000
XLM "C5'" "C4'" "H4'" 108.340 3.000
XLM "C5'" "C4'" "O4'" 109.470 3.000
XLM "C5'" "C4'" "C3'" 111.000 3.000
XLM "H4'" "C4'" "O4'" 109.470 3.000
XLM "H4'" "C4'" "C3'" 108.340 3.000
XLM "O4'" "C4'" "C3'" 109.470 3.000
XLM "C4'" "O4'" HE 109.470 3.000
XLM "C4'" "C3'" "H3'" 108.340 3.000
XLM "C4'" "C3'" "C2'" 111.000 3.000
XLM "C4'" "C3'" "O3'" 109.470 3.000
XLM "H3'" "C3'" "C2'" 108.340 3.000
XLM "H3'" "C3'" "O3'" 109.470 3.000
XLM "C2'" "C3'" "O3'" 109.470 3.000
XLM "C3'" "C2'" "H2'" 108.340 3.000
XLM "C3'" "C2'" "O2'" 109.470 3.000
XLM "C3'" "C2'" "C1'" 111.000 3.000
XLM "H2'" "C2'" "O2'" 109.470 3.000
XLM "H2'" "C2'" "C1'" 108.340 3.000
XLM "O2'" "C2'" "C1'" 109.470 3.000
XLM "C2'" "O2'" HD 109.470 3.000
XLM "C3'" "O3'" C1 111.800 3.000
XLM "O3'" C1 H1 109.470 3.000
XLM "O3'" C1 O5 109.470 3.000
XLM "O3'" C1 C2 109.470 3.000
XLM H1 C1 O5 109.470 3.000
XLM H1 C1 C2 108.340 3.000
XLM O5 C1 C2 109.470 3.000
XLM C1 O5 C5 111.800 3.000
XLM O5 C5 H5C1 109.470 3.000
XLM O5 C5 H5C2 109.470 3.000
XLM O5 C5 C4 109.470 3.000
XLM H5C1 C5 H5C2 107.900 3.000
XLM H5C1 C5 C4 109.470 3.000
XLM H5C2 C5 C4 109.470 3.000
XLM C5 C4 H4 108.340 3.000
XLM C5 C4 O4 109.470 3.000
XLM C5 C4 C3 111.000 3.000
XLM H4 C4 O4 109.470 3.000
XLM H4 C4 C3 108.340 3.000
XLM O4 C4 C3 109.470 3.000
XLM C4 O4 HC 109.470 3.000
XLM C4 C3 H3 108.340 3.000
XLM C4 C3 O3 109.470 3.000
XLM C4 C3 C2 111.000 3.000
XLM H3 C3 O3 109.470 3.000
XLM H3 C3 C2 108.340 3.000
XLM O3 C3 C2 109.470 3.000
XLM C3 O3 HB 109.470 3.000
XLM C3 C2 H2 108.340 3.000
XLM C3 C2 O2 109.470 3.000
XLM C3 C2 C1 111.000 3.000
XLM H2 C2 O2 109.470 3.000
XLM H2 C2 C1 108.340 3.000
XLM O2 C2 C1 109.470 3.000
XLM C2 O2 HA 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
XLM var_1 "H6'" "O6'" "C6'" "C5'" -179.985 20.000 1
XLM var_2 "O6'" "C6'" "C5'" "C4'" -179.683 20.000 3
XLM var_3 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
XLM var_4 "C5'" "O5'" "C1'" "O1'" 60.000 20.000 1
XLM var_5 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
XLM var_6 "O5'" "C1'" "O1'" "C7'" 59.827 20.000 1
XLM var_7 "C1'" "O1'" "C7'" "H7'1" 179.959 20.000 1
XLM var_8 "C6'" "C5'" "C4'" "C3'" 180.000 20.000 3
XLM var_9 "C5'" "C4'" "O4'" HE -60.009 20.000 1
XLM var_10 "C5'" "C4'" "C3'" "O3'" 180.000 20.000 3
XLM var_11 "C4'" "C3'" "C2'" "O2'" 60.000 20.000 3
XLM var_12 "C3'" "C2'" "O2'" HD -179.973 20.000 1
XLM var_13 "C4'" "C3'" "O3'" C1 149.910 20.000 1
XLM var_14 "C3'" "O3'" C1 O5 -59.821 20.000 1
XLM var_15 "O3'" C1 C2 C3 180.000 20.000 3
XLM var_16 "O3'" C1 O5 C5 180.000 20.000 1
XLM var_17 C1 O5 C5 C4 60.000 20.000 1
XLM var_18 O5 C5 C4 C3 -60.000 20.000 3
XLM var_19 C5 C4 O4 HC -59.938 20.000 1
XLM var_20 C5 C4 C3 C2 60.000 20.000 3
XLM var_21 C4 C3 O3 HB 59.854 20.000 1
XLM var_22 C4 C3 C2 O2 180.000 20.000 3
XLM var_23 C3 C2 O2 HA -179.970 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
XLM chir_01 C1 C2 O5 "O3'" negativ
XLM chir_02 C2 C1 C3 O2 negativ
XLM chir_03 C3 C2 C4 O3 positiv
XLM chir_04 C4 C3 C5 O4 negativ
XLM chir_05 "C1'" "C2'" "O1'" "O5'" negativ
XLM chir_06 "C2'" "C1'" "C3'" "O2'" positiv
XLM chir_07 "C3'" "C2'" "C4'" "O3'" positiv
XLM chir_08 "C4'" "C3'" "C5'" "O4'" negativ
XLM chir_09 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
