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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
KSF KSF 'N-(2-chlorophenyl)-5-phenylimidazo[1' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KSF
#
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
KSF CL23 CL CL 0.000 0.000 0.000 0.000
KSF C18 C CR6 0.000 -1.095 1.260 0.473
KSF C19 C CR16 0.000 -0.622 2.538 0.703
KSF H19 H H 0.000 0.434 2.753 0.594
KSF C20 C CR16 0.000 -1.497 3.544 1.074
KSF H20 H H 0.000 -1.125 4.547 1.244
KSF C21 C CR16 0.000 -2.844 3.271 1.229
KSF H21 H H 0.000 -3.524 4.060 1.525
KSF C22 C CR16 0.000 -3.322 1.996 1.007
KSF H22 H H 0.000 -4.378 1.784 1.128
KSF C17 C CR6 0.000 -2.450 0.984 0.628
KSF N16 N NH1 0.000 -2.931 -0.310 0.403
KSF HN16 H H 0.000 -2.312 -1.103 0.498
KSF C2 C CR6 0.000 -4.254 -0.502 0.049
KSF C1 C CR56 0.000 -4.775 -1.812 -0.065
KSF C9 C CR15 0.000 -4.259 -3.076 0.113
KSF H9 H H 0.000 -3.243 -3.320 0.398
KSF N8 N NRD5 0.000 -5.241 -3.946 -0.130
KSF C7 C CR15 0.000 -6.339 -3.301 -0.444
KSF H7 H H 0.000 -7.287 -3.763 -0.689
KSF N6 N NR56 0.000 -6.104 -1.980 -0.413
KSF C5 C CR6 0.000 -6.875 -0.855 -0.652
KSF C4 C CR16 0.000 -6.317 0.380 -0.531
KSF H4 H H 0.000 -6.925 1.256 -0.718
KSF N3 N NRD6 0.000 -5.036 0.535 -0.188
KSF C10 C CR6 0.000 -8.295 -0.994 -1.031
KSF C15 C CR16 0.000 -9.211 -1.547 -0.132
KSF H15 H H 0.000 -8.880 -1.879 0.844
KSF C14 C CR16 0.000 -10.537 -1.669 -0.492
KSF H14 H H 0.000 -11.249 -2.090 0.207
KSF C13 C CR16 0.000 -10.959 -1.256 -1.743
KSF H13 H H 0.000 -12.000 -1.357 -2.021
KSF C12 C CR16 0.000 -10.056 -0.713 -2.640
KSF H12 H H 0.000 -10.393 -0.392 -3.618
KSF C11 C CR16 0.000 -8.728 -0.579 -2.293
KSF H11 H H 0.000 -8.022 -0.154 -2.996
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
KSF CL23 n/a C18 START
KSF C18 CL23 C19 .
KSF C19 C18 C20 .
KSF H19 C19 . .
KSF C20 C19 C21 .
KSF H20 C20 . .
KSF C21 C20 C22 .
KSF H21 C21 . .
KSF C22 C21 C17 .
KSF H22 C22 . .
KSF C17 C22 N16 .
KSF N16 C17 C2 .
KSF HN16 N16 . .
KSF C2 N16 C1 .
KSF C1 C2 N6 .
KSF C9 C1 N8 .
KSF H9 C9 . .
KSF N8 C9 C7 .
KSF C7 N8 H7 .
KSF H7 C7 . .
KSF N6 C1 C5 .
KSF C5 N6 C10 .
KSF C4 C5 N3 .
KSF H4 C4 . .
KSF N3 C4 . .
KSF C10 C5 C15 .
KSF C15 C10 C14 .
KSF H15 C15 . .
KSF C14 C15 C13 .
KSF H14 C14 . .
KSF C13 C14 C12 .
KSF H13 C13 . .
KSF C12 C13 C11 .
KSF H12 C12 . .
KSF C11 C12 H11 .
KSF H11 C11 . END
KSF C18 C17 . ADD
KSF C2 N3 . ADD
KSF N6 C7 . ADD
KSF C10 C11 . 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
KSF C18 CL23 single 1.795 0.020
KSF C18 C17 double 1.487 0.020
KSF C19 C18 single 1.390 0.020
KSF C17 C22 single 1.390 0.020
KSF N16 C17 single 1.350 0.020
KSF C22 C21 double 1.390 0.020
KSF C21 C20 single 1.390 0.020
KSF C20 C19 double 1.390 0.020
KSF C2 N16 single 1.350 0.020
KSF C2 N3 double 1.350 0.020
KSF C1 C2 single 1.490 0.020
KSF N3 C4 single 1.337 0.020
KSF C4 C5 double 1.390 0.020
KSF C5 N6 single 1.337 0.020
KSF C10 C5 single 1.487 0.020
KSF N6 C7 single 1.337 0.020
KSF N6 C1 single 1.337 0.020
KSF C7 N8 double 1.350 0.020
KSF N8 C9 single 1.350 0.020
KSF C9 C1 double 1.440 0.020
KSF C10 C11 double 1.390 0.020
KSF C15 C10 single 1.390 0.020
KSF C11 C12 single 1.390 0.020
KSF C12 C13 double 1.390 0.020
KSF C13 C14 single 1.390 0.020
KSF C14 C15 double 1.390 0.020
KSF H22 C22 single 1.083 0.020
KSF H21 C21 single 1.083 0.020
KSF H20 C20 single 1.083 0.020
KSF H19 C19 single 1.083 0.020
KSF HN16 N16 single 1.010 0.020
KSF H4 C4 single 1.083 0.020
KSF H7 C7 single 1.083 0.020
KSF H9 C9 single 1.083 0.020
KSF H11 C11 single 1.083 0.020
KSF H12 C12 single 1.083 0.020
KSF H13 C13 single 1.083 0.020
KSF H14 C14 single 1.083 0.020
KSF H15 C15 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
KSF CL23 C18 C19 120.000 3.000
KSF CL23 C18 C17 120.000 3.000
KSF C19 C18 C17 120.000 3.000
KSF C18 C19 H19 120.000 3.000
KSF C18 C19 C20 120.000 3.000
KSF H19 C19 C20 120.000 3.000
KSF C19 C20 H20 120.000 3.000
KSF C19 C20 C21 120.000 3.000
KSF H20 C20 C21 120.000 3.000
KSF C20 C21 H21 120.000 3.000
KSF C20 C21 C22 120.000 3.000
KSF H21 C21 C22 120.000 3.000
KSF C21 C22 H22 120.000 3.000
KSF C21 C22 C17 120.000 3.000
KSF H22 C22 C17 120.000 3.000
KSF C22 C17 N16 120.000 3.000
KSF C22 C17 C18 120.000 3.000
KSF N16 C17 C18 120.000 3.000
KSF C17 N16 HN16 120.000 3.000
KSF C17 N16 C2 120.000 3.000
KSF HN16 N16 C2 120.000 3.000
KSF N16 C2 C1 120.000 3.000
KSF N16 C2 N3 120.000 3.000
KSF C1 C2 N3 120.000 3.000
KSF C2 C1 C9 132.000 3.000
KSF C2 C1 N6 120.000 3.000
KSF C9 C1 N6 108.000 3.000
KSF C1 C9 H9 108.000 3.000
KSF C1 C9 N8 108.000 3.000
KSF H9 C9 N8 126.000 3.000
KSF C9 N8 C7 108.000 3.000
KSF N8 C7 H7 126.000 3.000
KSF N8 C7 N6 108.000 3.000
KSF H7 C7 N6 108.000 3.000
KSF C1 N6 C5 120.000 3.000
KSF C1 N6 C7 108.000 3.000
KSF C5 N6 C7 132.000 3.000
KSF N6 C5 C4 120.000 3.000
KSF N6 C5 C10 120.000 3.000
KSF C4 C5 C10 120.000 3.000
KSF C5 C4 H4 120.000 3.000
KSF C5 C4 N3 120.000 3.000
KSF H4 C4 N3 120.000 3.000
KSF C4 N3 C2 120.000 3.000
KSF C5 C10 C15 120.000 3.000
KSF C5 C10 C11 120.000 3.000
KSF C15 C10 C11 120.000 3.000
KSF C10 C15 H15 120.000 3.000
KSF C10 C15 C14 120.000 3.000
KSF H15 C15 C14 120.000 3.000
KSF C15 C14 H14 120.000 3.000
KSF C15 C14 C13 120.000 3.000
KSF H14 C14 C13 120.000 3.000
KSF C14 C13 H13 120.000 3.000
KSF C14 C13 C12 120.000 3.000
KSF H13 C13 C12 120.000 3.000
KSF C13 C12 H12 120.000 3.000
KSF C13 C12 C11 120.000 3.000
KSF H12 C12 C11 120.000 3.000
KSF C12 C11 H11 120.000 3.000
KSF C12 C11 C10 120.000 3.000
KSF H11 C11 C10 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
KSF CONST_1 CL23 C18 C17 C22 180.000 0.000 0
KSF CONST_2 CL23 C18 C19 C20 180.000 0.000 0
KSF CONST_3 C18 C19 C20 C21 0.000 0.000 0
KSF CONST_4 C19 C20 C21 C22 0.000 0.000 0
KSF CONST_5 C20 C21 C22 C17 0.000 0.000 0
KSF CONST_6 C21 C22 C17 N16 180.000 0.000 0
KSF var_1 C22 C17 N16 C2 24.792 20.000 1
KSF var_2 C17 N16 C2 C1 -174.426 20.000 1
KSF CONST_7 N16 C2 N3 C4 180.000 0.000 0
KSF CONST_8 N16 C2 C1 N6 180.000 0.000 0
KSF CONST_9 C2 C1 C9 N8 180.000 0.000 0
KSF CONST_10 C1 C9 N8 C7 0.000 0.000 0
KSF CONST_11 C9 N8 C7 N6 0.000 0.000 0
KSF CONST_12 C2 C1 N6 C5 0.000 0.000 0
KSF CONST_13 C1 N6 C7 N8 0.000 0.000 0
KSF CONST_14 C1 N6 C5 C10 180.000 0.000 0
KSF CONST_15 N6 C5 C4 N3 0.000 0.000 0
KSF CONST_16 C5 C4 N3 C2 0.000 0.000 0
KSF CONST_17 N6 C5 C10 C15 0.000 0.000 0
KSF CONST_18 C5 C10 C11 C12 180.000 0.000 0
KSF CONST_19 C5 C10 C15 C14 180.000 0.000 0
KSF CONST_20 C10 C15 C14 C13 0.000 0.000 0
KSF CONST_21 C15 C14 C13 C12 0.000 0.000 0
KSF CONST_22 C14 C13 C12 C11 0.000 0.000 0
KSF CONST_23 C13 C12 C11 C10 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
KSF plan-1 C18 0.020
KSF plan-1 CL23 0.020
KSF plan-1 C17 0.020
KSF plan-1 C19 0.020
KSF plan-1 C22 0.020
KSF plan-1 C21 0.020
KSF plan-1 C20 0.020
KSF plan-1 N16 0.020
KSF plan-1 H22 0.020
KSF plan-1 H21 0.020
KSF plan-1 H20 0.020
KSF plan-1 H19 0.020
KSF plan-1 HN16 0.020
KSF plan-2 N16 0.020
KSF plan-2 C17 0.020
KSF plan-2 C2 0.020
KSF plan-2 HN16 0.020
KSF plan-3 C2 0.020
KSF plan-3 N16 0.020
KSF plan-3 N3 0.020
KSF plan-3 C1 0.020
KSF plan-3 C4 0.020
KSF plan-3 C5 0.020
KSF plan-3 H4 0.020
KSF plan-3 N6 0.020
KSF plan-3 C10 0.020
KSF plan-3 C7 0.020
KSF plan-3 N8 0.020
KSF plan-3 C9 0.020
KSF plan-3 H7 0.020
KSF plan-3 H9 0.020
KSF plan-3 HN16 0.020
KSF plan-4 C10 0.020
KSF plan-4 C5 0.020
KSF plan-4 C11 0.020
KSF plan-4 C15 0.020
KSF plan-4 C12 0.020
KSF plan-4 C13 0.020
KSF plan-4 C14 0.020
KSF plan-4 H11 0.020
KSF plan-4 H12 0.020
KSF plan-4 H13 0.020
KSF plan-4 H14 0.020
KSF plan-4 H15 0.020
# ------------------------------------------------------
|
