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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
JSZ JSZ '"ethyl 4-({(2S)-2-hydroxy-3-[(1-meth' non-polymer 49 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JSZ
#
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
JSZ O1 O O -0.500 0.000 0.000 0.000
JSZ C1 C C 0.000 -0.238 1.228 0.000
JSZ O2 O O2 -0.500 0.706 2.048 0.007
JSZ C2 C CH2 0.000 2.126 1.568 0.015
JSZ H2 H H 0.000 2.274 0.954 -0.876
JSZ H2A H H 0.000 2.264 0.953 0.906
JSZ C3 C CH3 0.000 3.140 2.714 0.021
JSZ H3B H H 0.000 2.999 3.310 0.886
JSZ H3A H H 0.000 4.124 2.319 0.025
JSZ H3 H H 0.000 3.007 3.313 -0.843
JSZ C4 C CR5 0.000 -1.625 1.706 -0.013
JSZ C5 C CR5 0.000 -2.728 0.913 -0.026
JSZ C6 C CH3 0.000 -2.751 -0.594 -0.029
JSZ H6B H H 0.000 -3.616 -0.933 -0.538
JSZ H6A H H 0.000 -1.887 -0.959 -0.520
JSZ H6 H H 0.000 -2.767 -0.948 0.969
JSZ C7 C CR56 0.000 -3.854 1.774 -0.037
JSZ C12 C CR6 0.000 -5.241 1.558 -0.052
JSZ C11 C CR16 0.000 -6.098 2.642 -0.057
JSZ H11 H H 0.000 -7.169 2.481 -0.068
JSZ C10 C CR16 0.000 -5.594 3.934 -0.050
JSZ H10 H H 0.000 -6.276 4.775 -0.055
JSZ C9 C CR16 0.000 -4.233 4.159 -0.035
JSZ H9 H H 0.000 -3.853 5.173 -0.029
JSZ C8 C CR56 0.000 -3.348 3.087 -0.029
JSZ O3 O O2 0.000 -2.002 3.003 -0.014
JSZ O4 O O2 0.000 -5.736 0.294 -0.059
JSZ C13 C CH2 0.000 -7.159 0.155 -0.075
JSZ H13 H H 0.000 -7.561 0.635 -0.969
JSZ H13A H H 0.000 -7.580 0.632 0.813
JSZ C14 C CH1 0.000 -7.525 -1.330 -0.081
JSZ H14 H H 0.000 -7.027 -1.826 -0.926
JSZ O5 O OH1 0.000 -7.099 -1.932 1.143
JSZ HO5 H H 0.000 -7.537 -1.495 1.886
JSZ C15 C CH2 0.000 -9.041 -1.480 -0.223
JSZ H15 H H 0.000 -9.366 -1.019 -1.158
JSZ H15A H H 0.000 -9.535 -0.986 0.617
JSZ N1 N NH1 0.000 -9.393 -2.907 -0.230
JSZ HN1 H H 0.000 -8.725 -3.661 -0.153
JSZ C16 C CH1 0.000 -10.844 -3.090 -0.365
JSZ H16 H H 0.000 -11.253 -2.305 -1.016
JSZ C18 C CH3 0.000 -11.500 -3.002 1.015
JSZ H18B H H 0.000 -11.106 -3.758 1.644
JSZ H18A H H 0.000 -11.303 -2.052 1.441
JSZ H18 H H 0.000 -12.547 -3.134 0.919
JSZ C17 C CH3 0.000 -11.130 -4.462 -0.979
JSZ H17B H H 0.000 -12.176 -4.595 -1.077
JSZ H17A H H 0.000 -10.676 -4.524 -1.934
JSZ H17 H H 0.000 -10.736 -5.220 -0.352
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
JSZ O1 n/a C1 START
JSZ C1 O1 C4 .
JSZ O2 C1 C2 .
JSZ C2 O2 C3 .
JSZ H2 C2 . .
JSZ H2A C2 . .
JSZ C3 C2 H3 .
JSZ H3B C3 . .
JSZ H3A C3 . .
JSZ H3 C3 . .
JSZ C4 C1 C5 .
JSZ C5 C4 C7 .
JSZ C6 C5 H6 .
JSZ H6B C6 . .
JSZ H6A C6 . .
JSZ H6 C6 . .
JSZ C7 C5 C12 .
JSZ C12 C7 O4 .
JSZ C11 C12 C10 .
JSZ H11 C11 . .
JSZ C10 C11 C9 .
JSZ H10 C10 . .
JSZ C9 C10 C8 .
JSZ H9 C9 . .
JSZ C8 C9 O3 .
JSZ O3 C8 . .
JSZ O4 C12 C13 .
JSZ C13 O4 C14 .
JSZ H13 C13 . .
JSZ H13A C13 . .
JSZ C14 C13 C15 .
JSZ H14 C14 . .
JSZ O5 C14 HO5 .
JSZ HO5 O5 . .
JSZ C15 C14 N1 .
JSZ H15 C15 . .
JSZ H15A C15 . .
JSZ N1 C15 C16 .
JSZ HN1 N1 . .
JSZ C16 N1 C17 .
JSZ H16 C16 . .
JSZ C18 C16 H18 .
JSZ H18B C18 . .
JSZ H18A C18 . .
JSZ H18 C18 . .
JSZ C17 C16 H17 .
JSZ H17B C17 . .
JSZ H17A C17 . .
JSZ H17 C17 . END
JSZ O3 C4 . ADD
JSZ C7 C8 . 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
JSZ C1 O1 deloc 1.220 0.020
JSZ O2 C1 deloc 1.454 0.020
JSZ C4 C1 single 1.490 0.020
JSZ N1 C15 single 1.450 0.020
JSZ C16 N1 single 1.450 0.020
JSZ C2 O2 single 1.426 0.020
JSZ C3 C2 single 1.513 0.020
JSZ O3 C4 single 1.370 0.020
JSZ O3 C8 single 1.329 0.020
JSZ C5 C4 double 1.490 0.020
JSZ O4 C12 single 1.370 0.020
JSZ C13 O4 single 1.426 0.020
JSZ C6 C5 single 1.506 0.020
JSZ C7 C5 single 1.490 0.020
JSZ O5 C14 single 1.432 0.020
JSZ C7 C8 double 1.490 0.020
JSZ C12 C7 single 1.490 0.020
JSZ C8 C9 single 1.390 0.020
JSZ C9 C10 double 1.390 0.020
JSZ C10 C11 single 1.390 0.020
JSZ C11 C12 double 1.390 0.020
JSZ C14 C13 single 1.524 0.020
JSZ C15 C14 single 1.524 0.020
JSZ C17 C16 single 1.524 0.020
JSZ C18 C16 single 1.524 0.020
JSZ HN1 N1 single 1.010 0.020
JSZ H2 C2 single 1.092 0.020
JSZ H2A C2 single 1.092 0.020
JSZ H3 C3 single 1.059 0.020
JSZ H3A C3 single 1.059 0.020
JSZ H3B C3 single 1.059 0.020
JSZ HO5 O5 single 0.967 0.020
JSZ H6 C6 single 1.059 0.020
JSZ H6A C6 single 1.059 0.020
JSZ H6B C6 single 1.059 0.020
JSZ H9 C9 single 1.083 0.020
JSZ H10 C10 single 1.083 0.020
JSZ H11 C11 single 1.083 0.020
JSZ H13 C13 single 1.092 0.020
JSZ H13A C13 single 1.092 0.020
JSZ H14 C14 single 1.099 0.020
JSZ H15 C15 single 1.092 0.020
JSZ H15A C15 single 1.092 0.020
JSZ H16 C16 single 1.099 0.020
JSZ H17 C17 single 1.059 0.020
JSZ H17A C17 single 1.059 0.020
JSZ H17B C17 single 1.059 0.020
JSZ H18 C18 single 1.059 0.020
JSZ H18A C18 single 1.059 0.020
JSZ H18B C18 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
JSZ O1 C1 O2 119.000 3.000
JSZ O1 C1 C4 120.500 3.000
JSZ O2 C1 C4 120.000 3.000
JSZ C1 O2 C2 120.000 3.000
JSZ O2 C2 H2 109.470 3.000
JSZ O2 C2 H2A 109.470 3.000
JSZ O2 C2 C3 109.470 3.000
JSZ H2 C2 H2A 107.900 3.000
JSZ H2 C2 C3 109.470 3.000
JSZ H2A C2 C3 109.470 3.000
JSZ C2 C3 H3B 109.470 3.000
JSZ C2 C3 H3A 109.470 3.000
JSZ C2 C3 H3 109.470 3.000
JSZ H3B C3 H3A 109.470 3.000
JSZ H3B C3 H3 109.470 3.000
JSZ H3A C3 H3 109.470 3.000
JSZ C1 C4 C5 117.000 3.000
JSZ C1 C4 O3 108.000 3.000
JSZ C5 C4 O3 108.000 3.000
JSZ C4 C5 C6 126.000 3.000
JSZ C4 C5 C7 108.000 3.000
JSZ C6 C5 C7 108.000 3.000
JSZ C5 C6 H6B 109.470 3.000
JSZ C5 C6 H6A 109.470 3.000
JSZ C5 C6 H6 109.470 3.000
JSZ H6B C6 H6A 109.470 3.000
JSZ H6B C6 H6 109.470 3.000
JSZ H6A C6 H6 109.470 3.000
JSZ C5 C7 C12 132.000 3.000
JSZ C5 C7 C8 108.000 3.000
JSZ C12 C7 C8 120.000 3.000
JSZ C7 C12 C11 120.000 3.000
JSZ C7 C12 O4 120.000 3.000
JSZ C11 C12 O4 120.000 3.000
JSZ C12 C11 H11 120.000 3.000
JSZ C12 C11 C10 120.000 3.000
JSZ H11 C11 C10 120.000 3.000
JSZ C11 C10 H10 120.000 3.000
JSZ C11 C10 C9 120.000 3.000
JSZ H10 C10 C9 120.000 3.000
JSZ C10 C9 H9 120.000 3.000
JSZ C10 C9 C8 120.000 3.000
JSZ H9 C9 C8 120.000 3.000
JSZ C9 C8 O3 120.000 3.000
JSZ C9 C8 C7 120.000 3.000
JSZ O3 C8 C7 120.000 3.000
JSZ C8 O3 C4 120.000 3.000
JSZ C12 O4 C13 120.000 3.000
JSZ O4 C13 H13 109.470 3.000
JSZ O4 C13 H13A 109.470 3.000
JSZ O4 C13 C14 109.470 3.000
JSZ H13 C13 H13A 107.900 3.000
JSZ H13 C13 C14 109.470 3.000
JSZ H13A C13 C14 109.470 3.000
JSZ C13 C14 H14 108.340 3.000
JSZ C13 C14 O5 109.470 3.000
JSZ C13 C14 C15 109.470 3.000
JSZ H14 C14 O5 109.470 3.000
JSZ H14 C14 C15 108.340 3.000
JSZ O5 C14 C15 109.470 3.000
JSZ C14 O5 HO5 109.470 3.000
JSZ C14 C15 H15 109.470 3.000
JSZ C14 C15 H15A 109.470 3.000
JSZ C14 C15 N1 110.000 3.000
JSZ H15 C15 H15A 107.900 3.000
JSZ H15 C15 N1 109.470 3.000
JSZ H15A C15 N1 109.470 3.000
JSZ C15 N1 HN1 118.500 3.000
JSZ C15 N1 C16 120.000 3.000
JSZ HN1 N1 C16 118.500 3.000
JSZ N1 C16 H16 108.550 3.000
JSZ N1 C16 C18 110.000 3.000
JSZ N1 C16 C17 110.000 3.000
JSZ H16 C16 C18 108.340 3.000
JSZ H16 C16 C17 108.340 3.000
JSZ C18 C16 C17 111.000 3.000
JSZ C16 C18 H18B 109.470 3.000
JSZ C16 C18 H18A 109.470 3.000
JSZ C16 C18 H18 109.470 3.000
JSZ H18B C18 H18A 109.470 3.000
JSZ H18B C18 H18 109.470 3.000
JSZ H18A C18 H18 109.470 3.000
JSZ C16 C17 H17B 109.470 3.000
JSZ C16 C17 H17A 109.470 3.000
JSZ C16 C17 H17 109.470 3.000
JSZ H17B C17 H17A 109.470 3.000
JSZ H17B C17 H17 109.470 3.000
JSZ H17A C17 H17 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
JSZ var_1 O1 C1 O2 C2 0.015 20.000 1
JSZ var_2 C1 O2 C2 C3 179.959 20.000 1
JSZ var_3 O2 C2 C3 H3 -59.907 20.000 3
JSZ var_4 O1 C1 C4 C5 -0.068 20.000 1
JSZ CONST_1 C1 C4 C5 C7 180.000 0.000 0
JSZ var_5 C4 C5 C6 H6 89.954 20.000 1
JSZ CONST_2 C4 C5 C7 C12 180.000 0.000 0
JSZ CONST_3 C5 C7 C8 C9 180.000 0.000 0
JSZ CONST_4 C5 C7 C12 O4 0.000 0.000 0
JSZ CONST_5 C7 C12 C11 C10 0.000 0.000 0
JSZ CONST_6 C12 C11 C10 C9 0.000 0.000 0
JSZ CONST_7 C11 C10 C9 C8 0.000 0.000 0
JSZ CONST_8 C10 C9 C8 O3 180.000 0.000 0
JSZ CONST_9 C9 C8 O3 C4 180.000 0.000 0
JSZ CONST_10 C8 O3 C4 C1 180.000 0.000 0
JSZ var_6 C7 C12 O4 C13 -179.964 20.000 1
JSZ var_7 C12 O4 C13 C14 -179.997 20.000 1
JSZ var_8 O4 C13 C14 C15 -175.022 20.000 3
JSZ var_9 C13 C14 O5 HO5 60.035 20.000 1
JSZ var_10 C13 C14 C15 N1 179.951 20.000 3
JSZ var_11 C14 C15 N1 C16 179.986 20.000 3
JSZ var_12 C15 N1 C16 C17 155.024 20.000 3
JSZ var_13 N1 C16 C18 H18 179.998 20.000 3
JSZ var_14 N1 C16 C17 H17 60.036 20.000 3
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
JSZ chir_01 C14 O5 C13 C15 positiv
JSZ chir_02 C16 N1 C17 C18 negativ
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
JSZ plan-1 C1 0.020
JSZ plan-1 O1 0.020
JSZ plan-1 O2 0.020
JSZ plan-1 C4 0.020
JSZ plan-2 N1 0.020
JSZ plan-2 C15 0.020
JSZ plan-2 C16 0.020
JSZ plan-2 HN1 0.020
JSZ plan-3 C4 0.020
JSZ plan-3 C1 0.020
JSZ plan-3 O3 0.020
JSZ plan-3 C5 0.020
JSZ plan-3 C6 0.020
JSZ plan-3 C7 0.020
JSZ plan-3 C8 0.020
JSZ plan-3 C12 0.020
JSZ plan-3 C9 0.020
JSZ plan-3 C10 0.020
JSZ plan-3 C11 0.020
JSZ plan-3 H9 0.020
JSZ plan-3 H10 0.020
JSZ plan-3 H11 0.020
JSZ plan-3 O4 0.020
# ------------------------------------------------------
|
