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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
YLL YLL '(1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL' non-polymer 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YLL
#
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
YLL OXT O OH1 0.000 0.000 0.000 0.000
YLL HXT H H 0.000 -0.597 -0.634 0.420
YLL C1 C CH1 0.000 -0.695 1.229 -0.229
YLL H1 H H 0.000 -0.012 1.943 -0.711
YLL C7 C CH1 0.000 -1.880 0.958 -1.167
YLL H7 H H 0.000 -2.469 0.125 -0.760
YLL O5 O OH1 0.000 -1.369 0.576 -2.447
YLL H5 H H 0.000 -1.295 -0.388 -2.489
YLL C2 C CH1 0.000 -1.149 1.801 1.115
YLL H2 H H 0.000 -1.715 1.030 1.656
YLL O2 O OH1 0.000 0.008 2.144 1.880
YLL HD H H 0.000 0.109 3.106 1.896
YLL C3 C CH1 0.000 -2.037 3.038 0.944
YLL H3 H H 0.000 -2.398 3.359 1.932
YLL O3 O OH1 0.000 -1.269 4.092 0.366
YLL HC H H 0.000 -1.451 4.139 -0.582
YLL C4 C CH1 0.000 -3.243 2.736 0.047
YLL H4 H H 0.000 -3.805 3.667 -0.113
YLL O4 O OH1 0.000 -4.094 1.795 0.696
YLL HB H H 0.000 -4.791 1.519 0.087
YLL C5 C CH1 0.000 -2.801 2.185 -1.323
YLL HA H H 0.000 -2.227 2.972 -1.831
YLL C6 C CH2 0.000 -4.010 1.847 -2.203
YLL H6C1 H H 0.000 -4.584 1.034 -1.754
YLL H6C2 H H 0.000 -3.677 1.549 -3.199
YLL O6 O OH1 0.000 -4.821 3.001 -2.301
YLL H6 H H 0.000 -5.601 2.798 -2.833
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
YLL OXT n/a C1 START
YLL HXT OXT . .
YLL C1 OXT C2 .
YLL H1 C1 . .
YLL C7 C1 O5 .
YLL H7 C7 . .
YLL O5 C7 H5 .
YLL H5 O5 . .
YLL C2 C1 C3 .
YLL H2 C2 . .
YLL O2 C2 HD .
YLL HD O2 . .
YLL C3 C2 C4 .
YLL H3 C3 . .
YLL O3 C3 HC .
YLL HC O3 . .
YLL C4 C3 C5 .
YLL H4 C4 . .
YLL O4 C4 HB .
YLL HB O4 . .
YLL C5 C4 C6 .
YLL HA C5 . .
YLL C6 C5 O6 .
YLL H6C1 C6 . .
YLL H6C2 C6 . .
YLL O6 C6 H6 .
YLL H6 O6 . END
YLL C7 C5 . 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
YLL O5 C7 single 1.432 0.020
YLL H5 O5 single 0.967 0.020
YLL C7 C5 single 1.524 0.020
YLL C7 C1 single 1.524 0.020
YLL H7 C7 single 1.099 0.020
YLL C6 C5 single 1.524 0.020
YLL C5 C4 single 1.524 0.020
YLL HA C5 single 1.099 0.020
YLL O6 C6 single 1.432 0.020
YLL H6C1 C6 single 1.092 0.020
YLL H6C2 C6 single 1.092 0.020
YLL H6 O6 single 0.967 0.020
YLL O4 C4 single 1.432 0.020
YLL C4 C3 single 1.524 0.020
YLL H4 C4 single 1.099 0.020
YLL HB O4 single 0.967 0.020
YLL O3 C3 single 1.432 0.020
YLL C3 C2 single 1.524 0.020
YLL H3 C3 single 1.099 0.020
YLL HC O3 single 0.967 0.020
YLL O2 C2 single 1.432 0.020
YLL C2 C1 single 1.524 0.020
YLL H2 C2 single 1.099 0.020
YLL HD O2 single 0.967 0.020
YLL H1 C1 single 1.099 0.020
YLL C1 OXT single 1.432 0.020
YLL HXT OXT 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
YLL HXT OXT C1 109.470 3.000
YLL OXT C1 H1 109.470 3.000
YLL OXT C1 C7 109.470 3.000
YLL OXT C1 C2 109.470 3.000
YLL H1 C1 C7 108.340 3.000
YLL H1 C1 C2 108.340 3.000
YLL C7 C1 C2 111.000 3.000
YLL C1 C7 H7 108.340 3.000
YLL C1 C7 O5 109.470 3.000
YLL C1 C7 C5 111.000 3.000
YLL H7 C7 O5 109.470 3.000
YLL H7 C7 C5 108.340 3.000
YLL O5 C7 C5 109.470 3.000
YLL C7 O5 H5 109.470 3.000
YLL C1 C2 H2 108.340 3.000
YLL C1 C2 O2 109.470 3.000
YLL C1 C2 C3 111.000 3.000
YLL H2 C2 O2 109.470 3.000
YLL H2 C2 C3 108.340 3.000
YLL O2 C2 C3 109.470 3.000
YLL C2 O2 HD 109.470 3.000
YLL C2 C3 H3 108.340 3.000
YLL C2 C3 O3 109.470 3.000
YLL C2 C3 C4 111.000 3.000
YLL H3 C3 O3 109.470 3.000
YLL H3 C3 C4 108.340 3.000
YLL O3 C3 C4 109.470 3.000
YLL C3 O3 HC 109.470 3.000
YLL C3 C4 H4 108.340 3.000
YLL C3 C4 O4 109.470 3.000
YLL C3 C4 C5 111.000 3.000
YLL H4 C4 O4 109.470 3.000
YLL H4 C4 C5 108.340 3.000
YLL O4 C4 C5 109.470 3.000
YLL C4 O4 HB 109.470 3.000
YLL C4 C5 HA 108.340 3.000
YLL C4 C5 C6 111.000 3.000
YLL C4 C5 C7 111.000 3.000
YLL HA C5 C6 108.340 3.000
YLL HA C5 C7 108.340 3.000
YLL C6 C5 C7 111.000 3.000
YLL C5 C6 H6C1 109.470 3.000
YLL C5 C6 H6C2 109.470 3.000
YLL C5 C6 O6 109.470 3.000
YLL H6C1 C6 H6C2 107.900 3.000
YLL H6C1 C6 O6 109.470 3.000
YLL H6C2 C6 O6 109.470 3.000
YLL C6 O6 H6 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
YLL var_1 HXT OXT C1 C2 61.378 20.000 1
YLL var_2 OXT C1 C7 O5 -60.000 20.000 3
YLL var_3 C1 C7 C5 C4 -60.000 20.000 3
YLL var_4 C1 C7 O5 H5 92.356 20.000 1
YLL var_5 OXT C1 C2 C3 180.000 20.000 3
YLL var_6 C1 C2 O2 HD 106.233 20.000 1
YLL var_7 C1 C2 C3 C4 60.000 20.000 3
YLL var_8 C2 C3 O3 HC 99.554 20.000 1
YLL var_9 C2 C3 C4 C5 -60.000 20.000 3
YLL var_10 C3 C4 O4 HB -172.777 20.000 1
YLL var_11 C3 C4 C5 C6 180.000 20.000 3
YLL var_12 C4 C5 C6 O6 54.989 20.000 3
YLL var_13 C5 C6 O6 H6 -178.505 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
YLL chir_01 C7 O5 C5 C1 positiv
YLL chir_02 C5 C7 C6 C4 negativ
YLL chir_03 C4 C5 O4 C3 negativ
YLL chir_04 C3 C4 O3 C2 positiv
YLL chir_05 C2 C3 O2 C1 positiv
YLL chir_06 C1 C7 C2 OXT negativ
# ------------------------------------------------------
|
