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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
LLX LLX 'N-(4-aminobiphenyl-3-yl)benzamide ' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLX
#
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
LLX O10 O O 0.000 0.000 0.000 0.000
LLX C9 C C 0.000 -0.888 0.073 -0.827
LLX C11 C CR6 0.000 -0.570 -0.042 -2.265
LLX C16 C CR16 0.000 -1.588 0.034 -3.217
LLX H16 H H 0.000 -2.615 0.175 -2.902
LLX C15 C CR16 0.000 -1.284 -0.070 -4.558
LLX H15 H H 0.000 -2.072 -0.003 -5.298
LLX C14 C CR16 0.000 0.027 -0.259 -4.961
LLX H14 H H 0.000 0.260 -0.343 -6.016
LLX C13 C CR16 0.000 1.040 -0.343 -4.023
LLX H13 H H 0.000 2.064 -0.492 -4.344
LLX C12 C CR16 0.000 0.749 -0.235 -2.678
LLX H12 H H 0.000 1.543 -0.300 -1.944
LLX N8 N NH1 0.000 -2.163 0.258 -0.431
LLX HN8 H H 0.000 -2.909 0.249 -1.112
LLX C7 C CR6 0.000 -2.454 0.462 0.924
LLX C2 C CR6 0.000 -3.490 1.322 1.294
LLX N1 N NH2 0.000 -4.237 1.979 0.314
LLX HN1A H H 0.000 -4.995 2.608 0.571
LLX HN1 H H 0.000 -4.037 1.839 -0.675
LLX C6 C CR16 0.000 -1.712 -0.185 1.897
LLX H6 H H 0.000 -0.903 -0.846 1.611
LLX C5 C CR6 0.000 -2.007 0.016 3.243
LLX C4 C CR16 0.000 -3.045 0.872 3.608
LLX H4 H H 0.000 -3.273 1.028 4.655
LLX C3 C CR16 0.000 -3.781 1.520 2.637
LLX H3 H H 0.000 -4.587 2.184 2.923
LLX C17 C CR6 0.000 -1.216 -0.679 4.289
LLX C22 C CR16 0.000 -0.181 -1.539 3.926
LLX H22 H H 0.000 0.046 -1.705 2.880
LLX C21 C CR16 0.000 0.556 -2.178 4.903
LLX H21 H H 0.000 1.367 -2.839 4.623
LLX C20 C CR16 0.000 0.260 -1.976 6.239
LLX H20 H H 0.000 0.837 -2.484 7.002
LLX C19 C CR16 0.000 -0.771 -1.129 6.604
LLX H19 H H 0.000 -0.999 -0.975 7.652
LLX C18 C CR16 0.000 -1.510 -0.479 5.636
LLX H18 H H 0.000 -2.316 0.185 5.923
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
LLX O10 n/a C9 START
LLX C9 O10 N8 .
LLX C11 C9 C16 .
LLX C16 C11 C15 .
LLX H16 C16 . .
LLX C15 C16 C14 .
LLX H15 C15 . .
LLX C14 C15 C13 .
LLX H14 C14 . .
LLX C13 C14 C12 .
LLX H13 C13 . .
LLX C12 C13 H12 .
LLX H12 C12 . .
LLX N8 C9 C7 .
LLX HN8 N8 . .
LLX C7 N8 C6 .
LLX C2 C7 N1 .
LLX N1 C2 HN1 .
LLX HN1A N1 . .
LLX HN1 N1 . .
LLX C6 C7 C5 .
LLX H6 C6 . .
LLX C5 C6 C17 .
LLX C4 C5 C3 .
LLX H4 C4 . .
LLX C3 C4 H3 .
LLX H3 C3 . .
LLX C17 C5 C22 .
LLX C22 C17 C21 .
LLX H22 C22 . .
LLX C21 C22 C20 .
LLX H21 C21 . .
LLX C20 C21 C19 .
LLX H20 C20 . .
LLX C19 C20 C18 .
LLX H19 C19 . .
LLX C18 C19 H18 .
LLX H18 C18 . END
LLX C2 C3 . ADD
LLX C11 C12 . ADD
LLX C17 C18 . 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
LLX N1 C2 single 1.355 0.020
LLX HN1 N1 single 1.010 0.020
LLX HN1A N1 single 1.010 0.020
LLX C2 C3 double 1.390 0.020
LLX C2 C7 single 1.487 0.020
LLX C3 C4 single 1.390 0.020
LLX H3 C3 single 1.083 0.020
LLX C4 C5 double 1.390 0.020
LLX H4 C4 single 1.083 0.020
LLX C17 C5 single 1.487 0.020
LLX C5 C6 single 1.390 0.020
LLX C6 C7 double 1.390 0.020
LLX H6 C6 single 1.083 0.020
LLX C7 N8 single 1.350 0.020
LLX N8 C9 single 1.330 0.020
LLX HN8 N8 single 1.010 0.020
LLX C9 O10 double 1.220 0.020
LLX C11 C9 single 1.500 0.020
LLX C16 C11 double 1.390 0.020
LLX C11 C12 single 1.390 0.020
LLX C12 C13 double 1.390 0.020
LLX H12 C12 single 1.083 0.020
LLX C13 C14 single 1.390 0.020
LLX H13 C13 single 1.083 0.020
LLX C14 C15 double 1.390 0.020
LLX H14 C14 single 1.083 0.020
LLX C15 C16 single 1.390 0.020
LLX H15 C15 single 1.083 0.020
LLX H16 C16 single 1.083 0.020
LLX C22 C17 double 1.390 0.020
LLX C17 C18 single 1.390 0.020
LLX C18 C19 double 1.390 0.020
LLX H18 C18 single 1.083 0.020
LLX C19 C20 single 1.390 0.020
LLX H19 C19 single 1.083 0.020
LLX C20 C21 double 1.390 0.020
LLX H20 C20 single 1.083 0.020
LLX C21 C22 single 1.390 0.020
LLX H21 C21 single 1.083 0.020
LLX H22 C22 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
LLX O10 C9 C11 120.500 3.000
LLX O10 C9 N8 123.000 3.000
LLX C11 C9 N8 120.000 3.000
LLX C9 C11 C16 120.000 3.000
LLX C9 C11 C12 120.000 3.000
LLX C16 C11 C12 120.000 3.000
LLX C11 C16 H16 120.000 3.000
LLX C11 C16 C15 120.000 3.000
LLX H16 C16 C15 120.000 3.000
LLX C16 C15 H15 120.000 3.000
LLX C16 C15 C14 120.000 3.000
LLX H15 C15 C14 120.000 3.000
LLX C15 C14 H14 120.000 3.000
LLX C15 C14 C13 120.000 3.000
LLX H14 C14 C13 120.000 3.000
LLX C14 C13 H13 120.000 3.000
LLX C14 C13 C12 120.000 3.000
LLX H13 C13 C12 120.000 3.000
LLX C13 C12 H12 120.000 3.000
LLX C13 C12 C11 120.000 3.000
LLX H12 C12 C11 120.000 3.000
LLX C9 N8 HN8 120.000 3.000
LLX C9 N8 C7 120.000 3.000
LLX HN8 N8 C7 120.000 3.000
LLX N8 C7 C2 120.000 3.000
LLX N8 C7 C6 120.000 3.000
LLX C2 C7 C6 120.000 3.000
LLX C7 C2 N1 120.000 3.000
LLX C7 C2 C3 120.000 3.000
LLX N1 C2 C3 120.000 3.000
LLX C2 N1 HN1A 120.000 3.000
LLX C2 N1 HN1 120.000 3.000
LLX HN1A N1 HN1 120.000 3.000
LLX C7 C6 H6 120.000 3.000
LLX C7 C6 C5 120.000 3.000
LLX H6 C6 C5 120.000 3.000
LLX C6 C5 C4 120.000 3.000
LLX C6 C5 C17 120.000 3.000
LLX C4 C5 C17 120.000 3.000
LLX C5 C4 H4 120.000 3.000
LLX C5 C4 C3 120.000 3.000
LLX H4 C4 C3 120.000 3.000
LLX C4 C3 H3 120.000 3.000
LLX C4 C3 C2 120.000 3.000
LLX H3 C3 C2 120.000 3.000
LLX C5 C17 C22 120.000 3.000
LLX C5 C17 C18 120.000 3.000
LLX C22 C17 C18 120.000 3.000
LLX C17 C22 H22 120.000 3.000
LLX C17 C22 C21 120.000 3.000
LLX H22 C22 C21 120.000 3.000
LLX C22 C21 H21 120.000 3.000
LLX C22 C21 C20 120.000 3.000
LLX H21 C21 C20 120.000 3.000
LLX C21 C20 H20 120.000 3.000
LLX C21 C20 C19 120.000 3.000
LLX H20 C20 C19 120.000 3.000
LLX C20 C19 H19 120.000 3.000
LLX C20 C19 C18 120.000 3.000
LLX H19 C19 C18 120.000 3.000
LLX C19 C18 H18 120.000 3.000
LLX C19 C18 C17 120.000 3.000
LLX H18 C18 C17 120.000 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
LLX var_1 O10 C9 C11 C16 179.708 20.000 1
LLX CONST_1 C9 C11 C12 C13 180.000 0.000 0
LLX CONST_2 C9 C11 C16 C15 180.000 0.000 0
LLX CONST_3 C11 C16 C15 C14 0.000 0.000 0
LLX CONST_4 C16 C15 C14 C13 0.000 0.000 0
LLX CONST_5 C15 C14 C13 C12 0.000 0.000 0
LLX CONST_6 C14 C13 C12 C11 0.000 0.000 0
LLX CONST_7 O10 C9 N8 C7 0.000 0.000 0
LLX var_2 C9 N8 C7 C6 -34.815 20.000 1
LLX CONST_8 N8 C7 C2 N1 0.000 0.000 0
LLX CONST_9 C7 C2 C3 C4 0.000 0.000 0
LLX CONST_10 C7 C2 N1 HN1 0.024 0.000 0
LLX CONST_11 N8 C7 C6 C5 180.000 0.000 0
LLX CONST_12 C7 C6 C5 C17 180.000 0.000 0
LLX CONST_13 C6 C5 C4 C3 0.000 0.000 0
LLX CONST_14 C5 C4 C3 C2 0.000 0.000 0
LLX CONST_15 C6 C5 C17 C22 0.000 0.000 0
LLX CONST_16 C5 C17 C18 C19 180.000 0.000 0
LLX CONST_17 C5 C17 C22 C21 180.000 0.000 0
LLX CONST_18 C17 C22 C21 C20 0.000 0.000 0
LLX CONST_19 C22 C21 C20 C19 0.000 0.000 0
LLX CONST_20 C21 C20 C19 C18 0.000 0.000 0
LLX CONST_21 C20 C19 C18 C17 0.000 0.000 0
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
LLX plan-1 N1 0.020
LLX plan-1 C2 0.020
LLX plan-1 HN1 0.020
LLX plan-1 HN1A 0.020
LLX plan-2 C2 0.020
LLX plan-2 N1 0.020
LLX plan-2 C3 0.020
LLX plan-2 C7 0.020
LLX plan-2 C4 0.020
LLX plan-2 C5 0.020
LLX plan-2 C6 0.020
LLX plan-2 H3 0.020
LLX plan-2 H4 0.020
LLX plan-2 C17 0.020
LLX plan-2 H6 0.020
LLX plan-2 N8 0.020
LLX plan-2 HN1A 0.020
LLX plan-2 HN1 0.020
LLX plan-2 HN8 0.020
LLX plan-3 N8 0.020
LLX plan-3 C7 0.020
LLX plan-3 C9 0.020
LLX plan-3 HN8 0.020
LLX plan-4 C9 0.020
LLX plan-4 N8 0.020
LLX plan-4 O10 0.020
LLX plan-4 C11 0.020
LLX plan-4 HN8 0.020
LLX plan-5 C11 0.020
LLX plan-5 C9 0.020
LLX plan-5 C12 0.020
LLX plan-5 C16 0.020
LLX plan-5 C13 0.020
LLX plan-5 C14 0.020
LLX plan-5 C15 0.020
LLX plan-5 H12 0.020
LLX plan-5 H13 0.020
LLX plan-5 H14 0.020
LLX plan-5 H15 0.020
LLX plan-5 H16 0.020
LLX plan-6 C17 0.020
LLX plan-6 C5 0.020
LLX plan-6 C18 0.020
LLX plan-6 C22 0.020
LLX plan-6 C19 0.020
LLX plan-6 C20 0.020
LLX plan-6 C21 0.020
LLX plan-6 H18 0.020
LLX plan-6 H19 0.020
LLX plan-6 H20 0.020
LLX plan-6 H21 0.020
LLX plan-6 H22 0.020
# ------------------------------------------------------
|
