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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
JNK JNK '"N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-' non-polymer 56 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JNK
#
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
JNK F31 F F 0.000 0.000 0.000 0.000
JNK C25 C CR6 0.000 -1.263 -0.481 -0.015
JNK C21 C CR16 0.000 -1.507 -1.794 0.354
JNK H21 H H 0.000 -0.686 -2.434 0.653
JNK C17 C CR16 0.000 -2.798 -2.286 0.340
JNK H17 H H 0.000 -2.989 -3.312 0.629
JNK C22 C CR16 0.000 -2.310 0.339 -0.400
JNK H22 H H 0.000 -2.117 1.366 -0.685
JNK C18 C CR16 0.000 -3.601 -0.153 -0.421
JNK H18 H H 0.000 -4.419 0.486 -0.731
JNK C15 C CR6 0.000 -3.849 -1.466 -0.046
JNK N11 N NH1 0.000 -5.157 -1.964 -0.060
JNK H11 H H 0.000 -5.331 -2.918 -0.343
JNK C7 C CR6 0.000 -6.217 -1.145 0.315
JNK C3 C CR16 0.000 -7.522 -1.605 0.180
JNK H3 H H 0.000 -7.718 -2.596 -0.210
JNK N12 N NRD6 0.000 -5.972 0.061 0.803
JNK C8 C CR16 0.000 -6.944 0.875 1.172
JNK H8 H H 0.000 -6.699 1.854 1.566
JNK C4 C CR16 0.000 -8.265 0.497 1.065
JNK H4 H H 0.000 -9.054 1.171 1.371
JNK C1 C CR6 0.000 -8.573 -0.770 0.555
JNK C2 C CR6 0.000 -9.983 -1.215 0.423
JNK C6 C CR16 0.000 -10.353 -2.529 0.731
JNK H6 H H 0.000 -9.612 -3.242 1.072
JNK C10 C CR16 0.000 -11.672 -2.904 0.595
JNK H10 H H 0.000 -11.964 -3.921 0.828
JNK N14 N NRD6 0.000 -12.585 -2.045 0.186
JNK C9 C CR6 0.000 -12.280 -0.793 -0.121
JNK C5 C CR16 0.000 -10.974 -0.334 -0.012
JNK H5 H H 0.000 -10.728 0.691 -0.260
JNK N13 N NH1 0.000 -13.281 0.074 -0.554
JNK H13 H H 0.000 -13.042 1.003 -0.871
JNK C16 C C 0.000 -14.568 -0.326 -0.551
JNK O20 O O 0.000 -14.845 -1.473 -0.269
JNK C19 C CH1 0.000 -15.662 0.651 -0.896
JNK H19 H H 0.000 -15.506 1.031 -1.916
JNK C24 C CH2 0.000 -15.635 1.818 0.092
JNK H241 H H 0.000 -14.667 2.320 0.036
JNK H242 H H 0.000 -15.790 1.441 1.105
JNK C27 C CH2 0.000 -16.747 2.809 -0.260
JNK H271 H H 0.000 -16.590 3.186 -1.272
JNK H272 H H 0.000 -16.727 3.643 0.445
JNK C28 C CH1 0.000 -18.102 2.105 -0.181
JNK H28 H H 0.000 -18.259 1.726 0.839
JNK O29 O O2 0.000 -19.140 3.032 -0.509
JNK C30 C CH3 0.000 -19.545 3.649 0.715
JNK H303 H H 0.000 -18.719 4.149 1.149
JNK H302 H H 0.000 -20.317 4.347 0.520
JNK H301 H H 0.000 -19.900 2.908 1.384
JNK C26 C CH2 0.000 -18.130 0.938 -1.169
JNK H261 H H 0.000 -17.975 1.316 -2.182
JNK H262 H H 0.000 -19.098 0.436 -1.113
JNK C23 C CH2 0.000 -17.018 -0.054 -0.817
JNK H232 H H 0.000 -17.038 -0.887 -1.522
JNK H231 H H 0.000 -17.175 -0.431 0.195
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
JNK F31 n/a C25 START
JNK C25 F31 C22 .
JNK C21 C25 C17 .
JNK H21 C21 . .
JNK C17 C21 H17 .
JNK H17 C17 . .
JNK C22 C25 C18 .
JNK H22 C22 . .
JNK C18 C22 C15 .
JNK H18 C18 . .
JNK C15 C18 N11 .
JNK N11 C15 C7 .
JNK H11 N11 . .
JNK C7 N11 N12 .
JNK C3 C7 H3 .
JNK H3 C3 . .
JNK N12 C7 C8 .
JNK C8 N12 C4 .
JNK H8 C8 . .
JNK C4 C8 C1 .
JNK H4 C4 . .
JNK C1 C4 C2 .
JNK C2 C1 C6 .
JNK C6 C2 C10 .
JNK H6 C6 . .
JNK C10 C6 N14 .
JNK H10 C10 . .
JNK N14 C10 C9 .
JNK C9 N14 N13 .
JNK C5 C9 H5 .
JNK H5 C5 . .
JNK N13 C9 C16 .
JNK H13 N13 . .
JNK C16 N13 C19 .
JNK O20 C16 . .
JNK C19 C16 C24 .
JNK H19 C19 . .
JNK C24 C19 C27 .
JNK H241 C24 . .
JNK H242 C24 . .
JNK C27 C24 C28 .
JNK H271 C27 . .
JNK H272 C27 . .
JNK C28 C27 C26 .
JNK H28 C28 . .
JNK O29 C28 C30 .
JNK C30 O29 H301 .
JNK H303 C30 . .
JNK H302 C30 . .
JNK H301 C30 . .
JNK C26 C28 C23 .
JNK H261 C26 . .
JNK H262 C26 . .
JNK C23 C26 H231 .
JNK H232 C23 . .
JNK H231 C23 . END
JNK C1 C3 . ADD
JNK C2 C5 . ADD
JNK C15 C17 . ADD
JNK C19 C23 . 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
JNK C2 C1 single 1.487 0.020
JNK C1 C3 double 1.390 0.020
JNK C1 C4 single 1.390 0.020
JNK C2 C5 single 1.390 0.020
JNK C6 C2 double 1.390 0.020
JNK C3 C7 single 1.390 0.020
JNK H3 C3 single 1.083 0.020
JNK C4 C8 double 1.390 0.020
JNK H4 C4 single 1.083 0.020
JNK C5 C9 double 1.390 0.020
JNK H5 C5 single 1.083 0.020
JNK C10 C6 single 1.390 0.020
JNK H6 C6 single 1.083 0.020
JNK C7 N11 single 1.350 0.020
JNK N12 C7 double 1.350 0.020
JNK C8 N12 single 1.337 0.020
JNK H8 C8 single 1.083 0.020
JNK N13 C9 single 1.350 0.020
JNK C9 N14 single 1.350 0.020
JNK N14 C10 double 1.337 0.020
JNK H10 C10 single 1.083 0.020
JNK N11 C15 single 1.350 0.020
JNK H11 N11 single 1.010 0.020
JNK C16 N13 single 1.330 0.020
JNK H13 N13 single 1.010 0.020
JNK C15 C17 double 1.390 0.020
JNK C15 C18 single 1.390 0.020
JNK C19 C16 single 1.500 0.020
JNK O20 C16 double 1.220 0.020
JNK C17 C21 single 1.390 0.020
JNK H17 C17 single 1.083 0.020
JNK C18 C22 double 1.390 0.020
JNK H18 C18 single 1.083 0.020
JNK C19 C23 single 1.524 0.020
JNK C24 C19 single 1.524 0.020
JNK H19 C19 single 1.099 0.020
JNK C21 C25 double 1.390 0.020
JNK H21 C21 single 1.083 0.020
JNK C22 C25 single 1.390 0.020
JNK H22 C22 single 1.083 0.020
JNK C23 C26 single 1.524 0.020
JNK H231 C23 single 1.092 0.020
JNK H232 C23 single 1.092 0.020
JNK C27 C24 single 1.524 0.020
JNK H241 C24 single 1.092 0.020
JNK H242 C24 single 1.092 0.020
JNK C25 F31 single 1.345 0.020
JNK C26 C28 single 1.524 0.020
JNK H261 C26 single 1.092 0.020
JNK H262 C26 single 1.092 0.020
JNK C28 C27 single 1.524 0.020
JNK H271 C27 single 1.092 0.020
JNK H272 C27 single 1.092 0.020
JNK O29 C28 single 1.426 0.020
JNK H28 C28 single 1.099 0.020
JNK C30 O29 single 1.426 0.020
JNK H301 C30 single 1.059 0.020
JNK H302 C30 single 1.059 0.020
JNK H303 C30 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
JNK F31 C25 C21 120.000 3.000
JNK F31 C25 C22 120.000 3.000
JNK C21 C25 C22 120.000 3.000
JNK C25 C21 H21 120.000 3.000
JNK C25 C21 C17 120.000 3.000
JNK H21 C21 C17 120.000 3.000
JNK C21 C17 H17 120.000 3.000
JNK C21 C17 C15 120.000 3.000
JNK H17 C17 C15 120.000 3.000
JNK C25 C22 H22 120.000 3.000
JNK C25 C22 C18 120.000 3.000
JNK H22 C22 C18 120.000 3.000
JNK C22 C18 H18 120.000 3.000
JNK C22 C18 C15 120.000 3.000
JNK H18 C18 C15 120.000 3.000
JNK C18 C15 N11 120.000 3.000
JNK C18 C15 C17 120.000 3.000
JNK N11 C15 C17 120.000 3.000
JNK C15 N11 H11 120.000 3.000
JNK C15 N11 C7 120.000 3.000
JNK H11 N11 C7 120.000 3.000
JNK N11 C7 C3 120.000 3.000
JNK N11 C7 N12 120.000 3.000
JNK C3 C7 N12 120.000 3.000
JNK C7 C3 H3 120.000 3.000
JNK C7 C3 C1 120.000 3.000
JNK H3 C3 C1 120.000 3.000
JNK C7 N12 C8 120.000 3.000
JNK N12 C8 H8 120.000 3.000
JNK N12 C8 C4 120.000 3.000
JNK H8 C8 C4 120.000 3.000
JNK C8 C4 H4 120.000 3.000
JNK C8 C4 C1 120.000 3.000
JNK H4 C4 C1 120.000 3.000
JNK C4 C1 C2 120.000 3.000
JNK C4 C1 C3 120.000 3.000
JNK C2 C1 C3 120.000 3.000
JNK C1 C2 C6 120.000 3.000
JNK C1 C2 C5 120.000 3.000
JNK C6 C2 C5 120.000 3.000
JNK C2 C6 H6 120.000 3.000
JNK C2 C6 C10 120.000 3.000
JNK H6 C6 C10 120.000 3.000
JNK C6 C10 H10 120.000 3.000
JNK C6 C10 N14 120.000 3.000
JNK H10 C10 N14 120.000 3.000
JNK C10 N14 C9 120.000 3.000
JNK N14 C9 C5 120.000 3.000
JNK N14 C9 N13 120.000 3.000
JNK C5 C9 N13 120.000 3.000
JNK C9 C5 H5 120.000 3.000
JNK C9 C5 C2 120.000 3.000
JNK H5 C5 C2 120.000 3.000
JNK C9 N13 H13 120.000 3.000
JNK C9 N13 C16 120.000 3.000
JNK H13 N13 C16 120.000 3.000
JNK N13 C16 O20 123.000 3.000
JNK N13 C16 C19 116.500 3.000
JNK O20 C16 C19 120.500 3.000
JNK C16 C19 H19 108.810 3.000
JNK C16 C19 C24 109.470 3.000
JNK C16 C19 C23 109.470 3.000
JNK H19 C19 C24 108.340 3.000
JNK H19 C19 C23 108.340 3.000
JNK C24 C19 C23 109.470 3.000
JNK C19 C24 H241 109.470 3.000
JNK C19 C24 H242 109.470 3.000
JNK C19 C24 C27 111.000 3.000
JNK H241 C24 H242 107.900 3.000
JNK H241 C24 C27 109.470 3.000
JNK H242 C24 C27 109.470 3.000
JNK C24 C27 H271 109.470 3.000
JNK C24 C27 H272 109.470 3.000
JNK C24 C27 C28 111.000 3.000
JNK H271 C27 H272 107.900 3.000
JNK H271 C27 C28 109.470 3.000
JNK H272 C27 C28 109.470 3.000
JNK C27 C28 H28 108.340 3.000
JNK C27 C28 O29 109.470 3.000
JNK C27 C28 C26 109.470 3.000
JNK H28 C28 O29 109.470 3.000
JNK H28 C28 C26 108.340 3.000
JNK O29 C28 C26 109.470 3.000
JNK C28 O29 C30 111.800 3.000
JNK O29 C30 H303 109.470 3.000
JNK O29 C30 H302 109.470 3.000
JNK O29 C30 H301 109.470 3.000
JNK H303 C30 H302 109.470 3.000
JNK H303 C30 H301 109.470 3.000
JNK H302 C30 H301 109.470 3.000
JNK C28 C26 H261 109.470 3.000
JNK C28 C26 H262 109.470 3.000
JNK C28 C26 C23 111.000 3.000
JNK H261 C26 H262 107.900 3.000
JNK H261 C26 C23 109.470 3.000
JNK H262 C26 C23 109.470 3.000
JNK C26 C23 H232 109.470 3.000
JNK C26 C23 H231 109.470 3.000
JNK C26 C23 C19 111.000 3.000
JNK H232 C23 H231 107.900 3.000
JNK H232 C23 C19 109.470 3.000
JNK H231 C23 C19 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
JNK CONST_1 F31 C25 C21 C17 180.000 0.000 0
JNK CONST_2 C25 C21 C17 C15 0.000 0.000 0
JNK CONST_3 F31 C25 C22 C18 180.000 0.000 0
JNK CONST_4 C25 C22 C18 C15 0.000 0.000 0
JNK CONST_5 C22 C18 C15 N11 180.000 0.000 0
JNK CONST_6 C18 C15 C17 C21 0.000 0.000 0
JNK var_1 C18 C15 N11 C7 -37.090 20.000 1
JNK var_2 C15 N11 C7 N12 -6.293 20.000 1
JNK CONST_7 N11 C7 C3 C1 180.000 0.000 0
JNK CONST_8 N11 C7 N12 C8 180.000 0.000 0
JNK CONST_9 C7 N12 C8 C4 0.000 0.000 0
JNK CONST_10 N12 C8 C4 C1 0.000 0.000 0
JNK CONST_11 C8 C4 C1 C2 180.000 0.000 0
JNK CONST_12 C4 C1 C3 C7 0.000 0.000 0
JNK CONST_13 C4 C1 C2 C6 180.000 0.000 0
JNK CONST_14 C1 C2 C5 C9 180.000 0.000 0
JNK CONST_15 C1 C2 C6 C10 180.000 0.000 0
JNK CONST_16 C2 C6 C10 N14 0.000 0.000 0
JNK CONST_17 C6 C10 N14 C9 0.000 0.000 0
JNK CONST_18 C10 N14 C9 N13 180.000 0.000 0
JNK CONST_19 N14 C9 C5 C2 0.000 0.000 0
JNK var_3 N14 C9 N13 C16 5.621 20.000 1
JNK CONST_20 C9 N13 C16 C19 180.000 0.000 0
JNK var_4 N13 C16 C19 C24 -59.954 20.000 3
JNK var_5 C16 C19 C23 C26 180.000 20.000 3
JNK var_6 C16 C19 C24 C27 180.000 20.000 3
JNK var_7 C19 C24 C27 C28 60.000 20.000 3
JNK var_8 C24 C27 C28 C26 -60.000 20.000 3
JNK var_9 C27 C28 O29 C30 -90.027 20.000 1
JNK var_10 C28 O29 C30 H301 -59.986 20.000 1
JNK var_11 C27 C28 C26 C23 60.000 20.000 3
JNK var_12 C28 C26 C23 C19 -60.000 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
JNK chir_01 C19 C16 C23 C24 negativ
JNK chir_02 C28 C26 C27 O29 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
JNK plan-1 C1 0.020
JNK plan-1 C2 0.020
JNK plan-1 C3 0.020
JNK plan-1 C4 0.020
JNK plan-1 C7 0.020
JNK plan-1 C8 0.020
JNK plan-1 N12 0.020
JNK plan-1 H3 0.020
JNK plan-1 H4 0.020
JNK plan-1 N11 0.020
JNK plan-1 H8 0.020
JNK plan-1 H11 0.020
JNK plan-2 C2 0.020
JNK plan-2 C1 0.020
JNK plan-2 C5 0.020
JNK plan-2 C6 0.020
JNK plan-2 C9 0.020
JNK plan-2 C10 0.020
JNK plan-2 N14 0.020
JNK plan-2 H5 0.020
JNK plan-2 H6 0.020
JNK plan-2 N13 0.020
JNK plan-2 H10 0.020
JNK plan-2 H13 0.020
JNK plan-3 N11 0.020
JNK plan-3 C7 0.020
JNK plan-3 C15 0.020
JNK plan-3 H11 0.020
JNK plan-4 N13 0.020
JNK plan-4 C9 0.020
JNK plan-4 C16 0.020
JNK plan-4 H13 0.020
JNK plan-5 C15 0.020
JNK plan-5 N11 0.020
JNK plan-5 C17 0.020
JNK plan-5 C18 0.020
JNK plan-5 C21 0.020
JNK plan-5 C22 0.020
JNK plan-5 C25 0.020
JNK plan-5 H17 0.020
JNK plan-5 H18 0.020
JNK plan-5 H21 0.020
JNK plan-5 H22 0.020
JNK plan-5 F31 0.020
JNK plan-5 H11 0.020
JNK plan-6 C16 0.020
JNK plan-6 N13 0.020
JNK plan-6 C19 0.020
JNK plan-6 O20 0.020
JNK plan-6 H13 0.020
# ------------------------------------------------------
|
