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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
LZ2 LZ2 '5-hydroxynaphthalene-1-sulfonamide ' non-polymer 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZ2
#
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
LZ2 O4 O OS 0.000 0.000 0.000 0.000
LZ2 S2 S ST 0.000 0.222 -0.071 -1.417
LZ2 O3 O OS 0.000 0.521 1.135 -2.143
LZ2 N1 N NH2 0.000 -1.087 -0.719 -2.078
LZ2 H1N2 H H 0.000 -1.191 -1.724 -2.115
LZ2 H1N1 H H 0.000 -1.810 -0.124 -2.458
LZ2 C5 C CR6 0.000 1.572 -1.177 -1.681
LZ2 C15 C CR66 0.000 1.518 -2.518 -1.271
LZ2 C9 C CR66 0.000 2.627 -3.363 -1.522
LZ2 C8 C CR16 0.000 3.740 -2.833 -2.186
LZ2 H8 H H 0.000 4.592 -3.470 -2.390
LZ2 C7 C CR16 0.000 3.768 -1.508 -2.587
LZ2 H7 H H 0.000 4.638 -1.118 -3.101
LZ2 C6 C CR16 0.000 2.695 -0.685 -2.336
LZ2 H6 H H 0.000 2.726 0.351 -2.649
LZ2 C14 C CR16 0.000 0.402 -3.051 -0.615
LZ2 H14 H H 0.000 -0.455 -2.418 -0.421
LZ2 C13 C CR16 0.000 0.376 -4.372 -0.209
LZ2 H13 H H 0.000 -0.495 -4.762 0.304
LZ2 C12 C CR16 0.000 1.455 -5.199 -0.456
LZ2 H12 H H 0.000 1.427 -6.234 -0.136
LZ2 C10 C CR6 0.000 2.572 -4.709 -1.112
LZ2 O11 O OH1 0.000 3.635 -5.510 -1.371
LZ2 H11 H H 0.000 3.688 -5.675 -2.322
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
LZ2 O4 n/a S2 START
LZ2 S2 O4 C5 .
LZ2 O3 S2 . .
LZ2 N1 S2 H1N1 .
LZ2 H1N2 N1 . .
LZ2 H1N1 N1 . .
LZ2 C5 S2 C15 .
LZ2 C15 C5 C14 .
LZ2 C9 C15 C8 .
LZ2 C8 C9 C7 .
LZ2 H8 C8 . .
LZ2 C7 C8 C6 .
LZ2 H7 C7 . .
LZ2 C6 C7 H6 .
LZ2 H6 C6 . .
LZ2 C14 C15 C13 .
LZ2 H14 C14 . .
LZ2 C13 C14 C12 .
LZ2 H13 C13 . .
LZ2 C12 C13 C10 .
LZ2 H12 C12 . .
LZ2 C10 C12 O11 .
LZ2 O11 C10 H11 .
LZ2 H11 O11 . END
LZ2 C5 C6 . ADD
LZ2 C9 C10 . 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
LZ2 N1 S2 single 1.600 0.020
LZ2 O3 S2 double 1.436 0.020
LZ2 S2 O4 double 1.436 0.020
LZ2 C5 S2 single 1.595 0.020
LZ2 C5 C6 single 1.390 0.020
LZ2 C15 C5 double 1.490 0.020
LZ2 C6 C7 double 1.390 0.020
LZ2 C7 C8 single 1.390 0.020
LZ2 C8 C9 double 1.390 0.020
LZ2 C9 C10 single 1.490 0.020
LZ2 C9 C15 single 1.490 0.020
LZ2 O11 C10 single 1.362 0.020
LZ2 C10 C12 double 1.390 0.020
LZ2 C12 C13 single 1.390 0.020
LZ2 C13 C14 double 1.390 0.020
LZ2 C14 C15 single 1.390 0.020
LZ2 H1N1 N1 single 1.010 0.020
LZ2 H1N2 N1 single 1.010 0.020
LZ2 H6 C6 single 1.083 0.020
LZ2 H7 C7 single 1.083 0.020
LZ2 H8 C8 single 1.083 0.020
LZ2 H11 O11 single 0.967 0.020
LZ2 H12 C12 single 1.083 0.020
LZ2 H13 C13 single 1.083 0.020
LZ2 H14 C14 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
LZ2 O4 S2 O3 109.500 3.000
LZ2 O4 S2 N1 109.500 3.000
LZ2 O4 S2 C5 109.500 3.000
LZ2 O3 S2 N1 109.500 3.000
LZ2 O3 S2 C5 109.500 3.000
LZ2 N1 S2 C5 109.500 3.000
LZ2 S2 N1 H1N2 120.000 3.000
LZ2 S2 N1 H1N1 120.000 3.000
LZ2 H1N2 N1 H1N1 120.000 3.000
LZ2 S2 C5 C15 120.000 3.000
LZ2 S2 C5 C6 120.000 3.000
LZ2 C15 C5 C6 120.000 3.000
LZ2 C5 C15 C9 120.000 3.000
LZ2 C5 C15 C14 120.000 3.000
LZ2 C9 C15 C14 120.000 3.000
LZ2 C15 C9 C8 120.000 3.000
LZ2 C15 C9 C10 120.000 3.000
LZ2 C8 C9 C10 120.000 3.000
LZ2 C9 C8 H8 120.000 3.000
LZ2 C9 C8 C7 120.000 3.000
LZ2 H8 C8 C7 120.000 3.000
LZ2 C8 C7 H7 120.000 3.000
LZ2 C8 C7 C6 120.000 3.000
LZ2 H7 C7 C6 120.000 3.000
LZ2 C7 C6 H6 120.000 3.000
LZ2 C7 C6 C5 120.000 3.000
LZ2 H6 C6 C5 120.000 3.000
LZ2 C15 C14 H14 120.000 3.000
LZ2 C15 C14 C13 120.000 3.000
LZ2 H14 C14 C13 120.000 3.000
LZ2 C14 C13 H13 120.000 3.000
LZ2 C14 C13 C12 120.000 3.000
LZ2 H13 C13 C12 120.000 3.000
LZ2 C13 C12 H12 120.000 3.000
LZ2 C13 C12 C10 120.000 3.000
LZ2 H12 C12 C10 120.000 3.000
LZ2 C12 C10 O11 120.000 3.000
LZ2 C12 C10 C9 120.000 3.000
LZ2 O11 C10 C9 120.000 3.000
LZ2 C10 O11 H11 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
LZ2 var_1 O4 S2 N1 H1N1 95.638 20.000 1
LZ2 var_2 O4 S2 C5 C15 60.217 20.000 1
LZ2 CONST_1 S2 C5 C6 C7 180.000 0.000 0
LZ2 CONST_2 S2 C5 C15 C14 0.000 0.000 0
LZ2 CONST_3 C5 C15 C9 C8 0.000 0.000 0
LZ2 CONST_4 C15 C9 C10 C12 0.000 0.000 0
LZ2 CONST_5 C15 C9 C8 C7 0.000 0.000 0
LZ2 CONST_6 C9 C8 C7 C6 0.000 0.000 0
LZ2 CONST_7 C8 C7 C6 C5 0.000 0.000 0
LZ2 CONST_8 C5 C15 C14 C13 180.000 0.000 0
LZ2 CONST_9 C15 C14 C13 C12 0.000 0.000 0
LZ2 CONST_10 C14 C13 C12 C10 0.000 0.000 0
LZ2 CONST_11 C13 C12 C10 O11 180.000 0.000 0
LZ2 var_3 C12 C10 O11 H11 110.203 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
LZ2 chir_01 S2 N1 O3 O4 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
LZ2 plan-1 N1 0.020
LZ2 plan-1 S2 0.020
LZ2 plan-1 H1N1 0.020
LZ2 plan-1 H1N2 0.020
LZ2 plan-2 C5 0.020
LZ2 plan-2 S2 0.020
LZ2 plan-2 C6 0.020
LZ2 plan-2 C15 0.020
LZ2 plan-2 C7 0.020
LZ2 plan-2 C8 0.020
LZ2 plan-2 H6 0.020
LZ2 plan-2 H7 0.020
LZ2 plan-2 C9 0.020
LZ2 plan-2 H8 0.020
LZ2 plan-2 C10 0.020
LZ2 plan-2 C12 0.020
LZ2 plan-2 C13 0.020
LZ2 plan-2 C14 0.020
LZ2 plan-2 O11 0.020
LZ2 plan-2 H12 0.020
LZ2 plan-2 H13 0.020
LZ2 plan-2 H14 0.020
# ------------------------------------------------------
|
