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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
MUG MUG '4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUG
#
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
MUG O2 O O -0.500 0.000 0.000 0.000
MUG C2 C CR6 0.000 -1.159 -0.463 0.080
MUG C3 C CR16 0.000 -1.421 -1.503 0.995
MUG H3 H H 0.000 -0.625 -1.893 1.617
MUG C4 C CR6 0.000 -2.674 -2.016 1.093
MUG CM4 C CH3 0.000 -2.981 -3.128 2.063
MUG HM43 H H 0.000 -3.722 -2.804 2.748
MUG HM42 H H 0.000 -3.337 -3.972 1.532
MUG HM41 H H 0.000 -2.102 -3.388 2.592
MUG C4A C CR66 0.000 -3.718 -1.465 0.227
MUG C8A C CR66 0.000 -3.388 -0.425 -0.661
MUG O1 O O2 -0.500 -2.056 0.006 -0.655
MUG C8 C CR16 0.000 -4.371 0.108 -1.481
MUG H8 H H 0.000 -4.128 0.906 -2.172
MUG C7 C CR6 0.000 -5.663 -0.383 -1.416
MUG C6 C CR16 0.000 -5.985 -1.411 -0.532
MUG H6 H H 0.000 -7.000 -1.787 -0.491
MUG C5 C CR16 0.000 -5.031 -1.946 0.284
MUG H5 H H 0.000 -5.288 -2.741 0.972
MUG "O1'" O O2 0.000 -6.624 0.137 -2.219
MUG "C1'" C CH1 0.000 -7.799 -0.649 -2.022
MUG "H1'" H H 0.000 -7.533 -1.715 -2.044
MUG "O5'" O O2 0.000 -8.377 -0.331 -0.759
MUG "C5'" C CH1 0.000 -8.542 1.085 -0.704
MUG "H5'" H H 0.000 -7.587 1.573 -0.945
MUG "C6'" C CH2 0.000 -8.981 1.491 0.704
MUG "H6'1" H H 0.000 -9.929 1.005 0.944
MUG "H6'2" H H 0.000 -9.108 2.575 0.747
MUG "O6'" O OH1 0.000 -7.985 1.089 1.648
MUG "HO6'" H H 0.000 -8.263 1.346 2.538
MUG "C4'" C CH1 0.000 -9.606 1.522 -1.713
MUG "H4'" H H 0.000 -10.556 1.017 -1.488
MUG "O4'" O OH1 0.000 -9.787 2.937 -1.634
MUG "HO4'" H H 0.000 -10.458 3.212 -2.273
MUG "C3'" C CH1 0.000 -9.143 1.140 -3.123
MUG "H3'" H H 0.000 -8.251 1.725 -3.389
MUG "O3'" O OH1 0.000 -10.188 1.409 -4.060
MUG "HO3'" H H 0.000 -9.894 1.167 -4.948
MUG "C2'" C CH1 0.000 -8.803 -0.352 -3.140
MUG "H2'" H H 0.000 -9.718 -0.939 -2.978
MUG "O2'" O OH1 0.000 -8.230 -0.698 -4.402
MUG "HO2'" H H 0.000 -8.017 -1.641 -4.410
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
MUG O2 n/a C2 START
MUG C2 O2 C3 .
MUG C3 C2 C4 .
MUG H3 C3 . .
MUG C4 C3 C4A .
MUG CM4 C4 HM41 .
MUG HM43 CM4 . .
MUG HM42 CM4 . .
MUG HM41 CM4 . .
MUG C4A C4 C8A .
MUG C8A C4A C8 .
MUG O1 C8A . .
MUG C8 C8A C7 .
MUG H8 C8 . .
MUG C7 C8 "O1'" .
MUG C6 C7 C5 .
MUG H6 C6 . .
MUG C5 C6 H5 .
MUG H5 C5 . .
MUG "O1'" C7 "C1'" .
MUG "C1'" "O1'" "O5'" .
MUG "H1'" "C1'" . .
MUG "O5'" "C1'" "C5'" .
MUG "C5'" "O5'" "C4'" .
MUG "H5'" "C5'" . .
MUG "C6'" "C5'" "O6'" .
MUG "H6'1" "C6'" . .
MUG "H6'2" "C6'" . .
MUG "O6'" "C6'" "HO6'" .
MUG "HO6'" "O6'" . .
MUG "C4'" "C5'" "C3'" .
MUG "H4'" "C4'" . .
MUG "O4'" "C4'" "HO4'" .
MUG "HO4'" "O4'" . .
MUG "C3'" "C4'" "C2'" .
MUG "H3'" "C3'" . .
MUG "O3'" "C3'" "HO3'" .
MUG "HO3'" "O3'" . .
MUG "C2'" "C3'" "O2'" .
MUG "H2'" "C2'" . .
MUG "O2'" "C2'" "HO2'" .
MUG "HO2'" "O2'" . END
MUG O1 C2 . ADD
MUG C4A C5 . ADD
MUG "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
MUG O1 C2 deloc 1.370 0.020
MUG O1 C8A single 1.370 0.020
MUG C2 O2 deloc 1.250 0.020
MUG C3 C2 single 1.390 0.020
MUG C4 C3 double 1.390 0.020
MUG H3 C3 single 1.083 0.020
MUG CM4 C4 single 1.506 0.020
MUG C4A C4 single 1.490 0.020
MUG HM41 CM4 single 1.059 0.020
MUG HM42 CM4 single 1.059 0.020
MUG HM43 CM4 single 1.059 0.020
MUG C4A C5 double 1.390 0.020
MUG C8A C4A single 1.490 0.020
MUG C5 C6 single 1.390 0.020
MUG H5 C5 single 1.083 0.020
MUG C6 C7 double 1.390 0.020
MUG H6 C6 single 1.083 0.020
MUG C7 C8 single 1.390 0.020
MUG "O1'" C7 single 1.370 0.020
MUG C8 C8A double 1.390 0.020
MUG H8 C8 single 1.083 0.020
MUG "C1'" "O1'" single 1.426 0.020
MUG "C1'" "C2'" single 1.524 0.020
MUG "O5'" "C1'" single 1.426 0.020
MUG "H1'" "C1'" single 1.099 0.020
MUG "O2'" "C2'" single 1.432 0.020
MUG "C2'" "C3'" single 1.524 0.020
MUG "H2'" "C2'" single 1.099 0.020
MUG "HO2'" "O2'" single 0.967 0.020
MUG "O3'" "C3'" single 1.432 0.020
MUG "C3'" "C4'" single 1.524 0.020
MUG "H3'" "C3'" single 1.099 0.020
MUG "HO3'" "O3'" single 0.967 0.020
MUG "O4'" "C4'" single 1.432 0.020
MUG "C4'" "C5'" single 1.524 0.020
MUG "H4'" "C4'" single 1.099 0.020
MUG "HO4'" "O4'" single 0.967 0.020
MUG "C5'" "O5'" single 1.426 0.020
MUG "C6'" "C5'" single 1.524 0.020
MUG "H5'" "C5'" single 1.099 0.020
MUG "O6'" "C6'" single 1.432 0.020
MUG "H6'1" "C6'" single 1.092 0.020
MUG "H6'2" "C6'" single 1.092 0.020
MUG "HO6'" "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
MUG O2 C2 C3 120.000 3.000
MUG O2 C2 O1 120.000 3.000
MUG C3 C2 O1 120.000 3.000
MUG C2 C3 H3 120.000 3.000
MUG C2 C3 C4 120.000 3.000
MUG H3 C3 C4 120.000 3.000
MUG C3 C4 CM4 120.000 3.000
MUG C3 C4 C4A 120.000 3.000
MUG CM4 C4 C4A 120.000 3.000
MUG C4 CM4 HM43 109.470 3.000
MUG C4 CM4 HM42 109.470 3.000
MUG C4 CM4 HM41 109.470 3.000
MUG HM43 CM4 HM42 109.470 3.000
MUG HM43 CM4 HM41 109.470 3.000
MUG HM42 CM4 HM41 109.470 3.000
MUG C4 C4A C8A 120.000 3.000
MUG C4 C4A C5 120.000 3.000
MUG C8A C4A C5 120.000 3.000
MUG C4A C8A O1 120.000 3.000
MUG C4A C8A C8 120.000 3.000
MUG O1 C8A C8 120.000 3.000
MUG C8A O1 C2 120.000 3.000
MUG C8A C8 H8 120.000 3.000
MUG C8A C8 C7 120.000 3.000
MUG H8 C8 C7 120.000 3.000
MUG C8 C7 C6 120.000 3.000
MUG C8 C7 "O1'" 120.000 3.000
MUG C6 C7 "O1'" 120.000 3.000
MUG C7 C6 H6 120.000 3.000
MUG C7 C6 C5 120.000 3.000
MUG H6 C6 C5 120.000 3.000
MUG C6 C5 H5 120.000 3.000
MUG C6 C5 C4A 120.000 3.000
MUG H5 C5 C4A 120.000 3.000
MUG C7 "O1'" "C1'" 120.000 3.000
MUG "O1'" "C1'" "H1'" 109.470 3.000
MUG "O1'" "C1'" "O5'" 109.470 3.000
MUG "O1'" "C1'" "C2'" 109.470 3.000
MUG "H1'" "C1'" "O5'" 109.470 3.000
MUG "H1'" "C1'" "C2'" 108.340 3.000
MUG "O5'" "C1'" "C2'" 109.470 3.000
MUG "C1'" "O5'" "C5'" 111.800 3.000
MUG "O5'" "C5'" "H5'" 109.470 3.000
MUG "O5'" "C5'" "C6'" 109.470 3.000
MUG "O5'" "C5'" "C4'" 109.470 3.000
MUG "H5'" "C5'" "C6'" 108.340 3.000
MUG "H5'" "C5'" "C4'" 108.340 3.000
MUG "C6'" "C5'" "C4'" 111.000 3.000
MUG "C5'" "C6'" "H6'1" 109.470 3.000
MUG "C5'" "C6'" "H6'2" 109.470 3.000
MUG "C5'" "C6'" "O6'" 109.470 3.000
MUG "H6'1" "C6'" "H6'2" 107.900 3.000
MUG "H6'1" "C6'" "O6'" 109.470 3.000
MUG "H6'2" "C6'" "O6'" 109.470 3.000
MUG "C6'" "O6'" "HO6'" 109.470 3.000
MUG "C5'" "C4'" "H4'" 108.340 3.000
MUG "C5'" "C4'" "O4'" 109.470 3.000
MUG "C5'" "C4'" "C3'" 111.000 3.000
MUG "H4'" "C4'" "O4'" 109.470 3.000
MUG "H4'" "C4'" "C3'" 108.340 3.000
MUG "O4'" "C4'" "C3'" 109.470 3.000
MUG "C4'" "O4'" "HO4'" 109.470 3.000
MUG "C4'" "C3'" "H3'" 108.340 3.000
MUG "C4'" "C3'" "O3'" 109.470 3.000
MUG "C4'" "C3'" "C2'" 111.000 3.000
MUG "H3'" "C3'" "O3'" 109.470 3.000
MUG "H3'" "C3'" "C2'" 108.340 3.000
MUG "O3'" "C3'" "C2'" 109.470 3.000
MUG "C3'" "O3'" "HO3'" 109.470 3.000
MUG "C3'" "C2'" "H2'" 108.340 3.000
MUG "C3'" "C2'" "O2'" 109.470 3.000
MUG "C3'" "C2'" "C1'" 111.000 3.000
MUG "H2'" "C2'" "O2'" 109.470 3.000
MUG "H2'" "C2'" "C1'" 108.340 3.000
MUG "O2'" "C2'" "C1'" 109.470 3.000
MUG "C2'" "O2'" "HO2'" 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
MUG CONST_1 O2 C2 C3 C4 180.000 0.000 0
MUG CONST_2 C2 C3 C4 C4A 0.000 0.000 0
MUG var_1 C3 C4 CM4 HM41 0.090 20.000 1
MUG CONST_3 C3 C4 C4A C8A 0.000 0.000 0
MUG CONST_4 C4 C4A C5 C6 180.000 0.000 0
MUG CONST_5 C4 C4A C8A C8 180.000 0.000 0
MUG CONST_6 C4A C8A O1 C2 0.000 0.000 0
MUG CONST_7 C8A O1 C2 O2 180.000 0.000 0
MUG CONST_8 C4A C8A C8 C7 0.000 0.000 0
MUG CONST_9 C8A C8 C7 "O1'" 180.000 0.000 0
MUG CONST_10 C8 C7 C6 C5 0.000 0.000 0
MUG CONST_11 C7 C6 C5 C4A 0.000 0.000 0
MUG var_2 C8 C7 "O1'" "C1'" 174.419 20.000 1
MUG var_3 C7 "O1'" "C1'" "O5'" 74.025 20.000 1
MUG var_4 "O1'" "C1'" "C2'" "C3'" -60.000 20.000 3
MUG var_5 "O1'" "C1'" "O5'" "C5'" 60.000 20.000 1
MUG var_6 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
MUG var_7 "O5'" "C5'" "C6'" "O6'" 59.980 20.000 3
MUG var_8 "C5'" "C6'" "O6'" "HO6'" 179.956 20.000 1
MUG var_9 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
MUG var_10 "C5'" "C4'" "O4'" "HO4'" 179.933 20.000 1
MUG var_11 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
MUG var_12 "C4'" "C3'" "O3'" "HO3'" -179.966 20.000 1
MUG var_13 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
MUG var_14 "C3'" "C2'" "O2'" "HO2'" -179.961 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
MUG chir_01 "C1'" "O1'" "C2'" "O5'" positiv
MUG chir_02 "C2'" "C1'" "O2'" "C3'" positiv
MUG chir_03 "C3'" "C2'" "O3'" "C4'" negativ
MUG chir_04 "C4'" "C3'" "O4'" "C5'" positiv
MUG chir_05 "C5'" "C4'" "O5'" "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
MUG plan-1 C2 0.020
MUG plan-1 O1 0.020
MUG plan-1 O2 0.020
MUG plan-1 C3 0.020
MUG plan-1 C4 0.020
MUG plan-1 H3 0.020
MUG plan-1 CM4 0.020
MUG plan-1 C4A 0.020
MUG plan-1 C5 0.020
MUG plan-1 C8A 0.020
MUG plan-1 C6 0.020
MUG plan-1 C7 0.020
MUG plan-1 C8 0.020
MUG plan-1 H5 0.020
MUG plan-1 H6 0.020
MUG plan-1 "O1'" 0.020
MUG plan-1 H8 0.020
# ------------------------------------------------------
|
