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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
JPR JPR '1-(3-chloro-4-methylphenyl)-3-{2-[({' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JPR
#
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
JPR O1 O O 0.000 0.000 0.000 0.000
JPR C8 C C 0.000 -0.309 -0.891 0.768
JPR N1 N NH1 0.000 0.635 -1.485 1.525
JPR HN1 H H 0.000 0.394 -2.279 2.102
JPR C7 C CR6 0.000 1.948 -1.003 1.512
JPR C5 C CR16 0.000 3.013 -1.881 1.670
JPR H5 H H 0.000 2.828 -2.940 1.803
JPR C3 C CR16 0.000 4.309 -1.403 1.657
JPR H3 H H 0.000 5.139 -2.087 1.781
JPR C6 C CR16 0.000 2.190 0.354 1.345
JPR H6 H H 0.000 1.362 1.042 1.225
JPR C4 C CR6 0.000 3.488 0.827 1.333
JPR C2 C CR6 0.000 4.547 -0.052 1.487
JPR C1 C CH3 0.000 5.962 0.466 1.473
JPR H13A H H 0.000 5.979 1.457 1.845
JPR H12 H H 0.000 6.570 -0.151 2.083
JPR H11 H H 0.000 6.333 0.454 0.481
JPR CL1 CL CL 0.000 3.793 2.523 1.125
JPR N2 N NH1 0.000 -1.594 -1.285 0.861
JPR HN2 H H 0.000 -1.851 -2.026 1.498
JPR C9 C CH2 0.000 -2.620 -0.639 0.038
JPR H91 H H 0.000 -2.377 -0.775 -1.018
JPR H92 H H 0.000 -2.653 0.428 0.268
JPR C10 C CH2 0.000 -3.983 -1.268 0.334
JPR H101 H H 0.000 -4.224 -1.133 1.390
JPR H102 H H 0.000 -3.948 -2.335 0.104
JPR S1 S S2 0.000 -5.252 -0.469 -0.686
JPR C11 C CH2 0.000 -6.770 -1.336 -0.200
JPR H111 H H 0.000 -6.941 -1.199 0.869
JPR H112 H H 0.000 -6.665 -2.401 -0.417
JPR C12 C CR5 0.000 -7.936 -0.776 -0.973
JPR C13 C CR15 0.000 -8.377 -1.221 -2.165
JPR H13 H H 0.000 -7.964 -2.039 -2.741
JPR C14 C CR15 0.000 -9.483 -0.416 -2.519
JPR H14 H H 0.000 -10.080 -0.499 -3.419
JPR C15 C CR5 0.000 -9.652 0.474 -1.525
JPR O2 O O2 0.000 -8.713 0.250 -0.590
JPR C16 C CH2 0.000 -10.716 1.539 -1.467
JPR H161 H H 0.000 -10.972 1.853 -2.481
JPR H162 H H 0.000 -10.341 2.398 -0.905
JPR N3 N NT 0.000 -11.912 1.002 -0.802
JPR C18 C CH3 0.000 -13.048 1.924 -0.936
JPR H183 H H 0.000 -13.266 2.070 -1.962
JPR H182 H H 0.000 -13.895 1.514 -0.450
JPR H181 H H 0.000 -12.802 2.854 -0.492
JPR C17 C CH3 0.000 -11.640 0.702 0.609
JPR H173 H H 0.000 -10.820 0.036 0.677
JPR H172 H H 0.000 -11.410 1.599 1.123
JPR H171 H H 0.000 -12.495 0.255 1.046
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
JPR O1 n/a C8 START
JPR C8 O1 N2 .
JPR N1 C8 C7 .
JPR HN1 N1 . .
JPR C7 N1 C6 .
JPR C5 C7 C3 .
JPR H5 C5 . .
JPR C3 C5 H3 .
JPR H3 C3 . .
JPR C6 C7 C4 .
JPR H6 C6 . .
JPR C4 C6 CL1 .
JPR C2 C4 C1 .
JPR C1 C2 H11 .
JPR H13A C1 . .
JPR H12 C1 . .
JPR H11 C1 . .
JPR CL1 C4 . .
JPR N2 C8 C9 .
JPR HN2 N2 . .
JPR C9 N2 C10 .
JPR H91 C9 . .
JPR H92 C9 . .
JPR C10 C9 S1 .
JPR H101 C10 . .
JPR H102 C10 . .
JPR S1 C10 C11 .
JPR C11 S1 C12 .
JPR H111 C11 . .
JPR H112 C11 . .
JPR C12 C11 C13 .
JPR C13 C12 C14 .
JPR H13 C13 . .
JPR C14 C13 C15 .
JPR H14 C14 . .
JPR C15 C14 C16 .
JPR O2 C15 . .
JPR C16 C15 N3 .
JPR H161 C16 . .
JPR H162 C16 . .
JPR N3 C16 C17 .
JPR C18 N3 H181 .
JPR H183 C18 . .
JPR H182 C18 . .
JPR H181 C18 . .
JPR C17 N3 H171 .
JPR H173 C17 . .
JPR H172 C17 . .
JPR H171 C17 . END
JPR C2 C3 . ADD
JPR O2 C12 . 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
JPR C11 S1 single 1.762 0.020
JPR C12 C11 single 1.510 0.020
JPR S1 C10 single 1.762 0.020
JPR C13 C12 double 1.387 0.020
JPR O2 C12 single 1.370 0.020
JPR C14 C13 single 1.380 0.020
JPR CL1 C4 single 1.795 0.020
JPR O2 C15 single 1.370 0.020
JPR C15 C14 double 1.387 0.020
JPR C16 C15 single 1.510 0.020
JPR C4 C6 double 1.390 0.020
JPR C6 C7 single 1.390 0.020
JPR C2 C4 single 1.487 0.020
JPR C10 C9 single 1.524 0.020
JPR C9 N2 single 1.450 0.020
JPR N2 C8 single 1.330 0.020
JPR C7 N1 single 1.350 0.020
JPR N1 C8 single 1.330 0.020
JPR N3 C16 single 1.469 0.020
JPR C5 C7 double 1.390 0.020
JPR C8 O1 double 1.220 0.020
JPR C1 C2 single 1.506 0.020
JPR C2 C3 double 1.390 0.020
JPR C3 C5 single 1.390 0.020
JPR C17 N3 single 1.469 0.020
JPR C18 N3 single 1.469 0.020
JPR H11 C1 single 1.059 0.020
JPR H12 C1 single 1.059 0.020
JPR H13A C1 single 1.059 0.020
JPR HN1 N1 single 1.010 0.020
JPR HN2 N2 single 1.010 0.020
JPR H3 C3 single 1.083 0.020
JPR H5 C5 single 1.083 0.020
JPR H6 C6 single 1.083 0.020
JPR H91 C9 single 1.092 0.020
JPR H92 C9 single 1.092 0.020
JPR H101 C10 single 1.092 0.020
JPR H102 C10 single 1.092 0.020
JPR H111 C11 single 1.092 0.020
JPR H112 C11 single 1.092 0.020
JPR H13 C13 single 1.083 0.020
JPR H14 C14 single 1.083 0.020
JPR H161 C16 single 1.092 0.020
JPR H162 C16 single 1.092 0.020
JPR H171 C17 single 1.059 0.020
JPR H172 C17 single 1.059 0.020
JPR H173 C17 single 1.059 0.020
JPR H181 C18 single 1.059 0.020
JPR H182 C18 single 1.059 0.020
JPR H183 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
JPR O1 C8 N1 123.000 3.000
JPR O1 C8 N2 123.000 3.000
JPR N1 C8 N2 120.000 3.000
JPR C8 N1 HN1 120.000 3.000
JPR C8 N1 C7 120.000 3.000
JPR HN1 N1 C7 120.000 3.000
JPR N1 C7 C5 120.000 3.000
JPR N1 C7 C6 120.000 3.000
JPR C5 C7 C6 120.000 3.000
JPR C7 C5 H5 120.000 3.000
JPR C7 C5 C3 120.000 3.000
JPR H5 C5 C3 120.000 3.000
JPR C5 C3 H3 120.000 3.000
JPR C5 C3 C2 120.000 3.000
JPR H3 C3 C2 120.000 3.000
JPR C7 C6 H6 120.000 3.000
JPR C7 C6 C4 120.000 3.000
JPR H6 C6 C4 120.000 3.000
JPR C6 C4 C2 120.000 3.000
JPR C6 C4 CL1 120.000 3.000
JPR C2 C4 CL1 120.000 3.000
JPR C4 C2 C1 120.000 3.000
JPR C4 C2 C3 120.000 3.000
JPR C1 C2 C3 120.000 3.000
JPR C2 C1 H13A 109.470 3.000
JPR C2 C1 H12 109.470 3.000
JPR C2 C1 H11 109.470 3.000
JPR H13A C1 H12 109.470 3.000
JPR H13A C1 H11 109.470 3.000
JPR H12 C1 H11 109.470 3.000
JPR C8 N2 HN2 120.000 3.000
JPR C8 N2 C9 121.500 3.000
JPR HN2 N2 C9 118.500 3.000
JPR N2 C9 H91 109.470 3.000
JPR N2 C9 H92 109.470 3.000
JPR N2 C9 C10 112.000 3.000
JPR H91 C9 H92 107.900 3.000
JPR H91 C9 C10 109.470 3.000
JPR H92 C9 C10 109.470 3.000
JPR C9 C10 H101 109.470 3.000
JPR C9 C10 H102 109.470 3.000
JPR C9 C10 S1 109.500 3.000
JPR H101 C10 H102 107.900 3.000
JPR H101 C10 S1 109.500 3.000
JPR H102 C10 S1 109.500 3.000
JPR C10 S1 C11 102.972 3.000
JPR S1 C11 H111 109.500 3.000
JPR S1 C11 H112 109.500 3.000
JPR S1 C11 C12 109.500 3.000
JPR H111 C11 H112 107.900 3.000
JPR H111 C11 C12 109.470 3.000
JPR H112 C11 C12 109.470 3.000
JPR C11 C12 C13 126.000 3.000
JPR C11 C12 O2 126.000 3.000
JPR C13 C12 O2 108.000 3.000
JPR C12 C13 H13 126.000 3.000
JPR C12 C13 C14 108.000 3.000
JPR H13 C13 C14 126.000 3.000
JPR C13 C14 H14 126.000 3.000
JPR C13 C14 C15 108.000 3.000
JPR H14 C14 C15 126.000 3.000
JPR C14 C15 O2 108.000 3.000
JPR C14 C15 C16 126.000 3.000
JPR O2 C15 C16 126.000 3.000
JPR C15 O2 C12 108.000 3.000
JPR C15 C16 H161 109.470 3.000
JPR C15 C16 H162 109.470 3.000
JPR C15 C16 N3 109.500 3.000
JPR H161 C16 H162 107.900 3.000
JPR H161 C16 N3 109.470 3.000
JPR H162 C16 N3 109.470 3.000
JPR C16 N3 C18 109.470 3.000
JPR C16 N3 C17 109.470 3.000
JPR C18 N3 C17 109.470 3.000
JPR N3 C18 H183 109.470 3.000
JPR N3 C18 H182 109.470 3.000
JPR N3 C18 H181 109.470 3.000
JPR H183 C18 H182 109.470 3.000
JPR H183 C18 H181 109.470 3.000
JPR H182 C18 H181 109.470 3.000
JPR N3 C17 H173 109.470 3.000
JPR N3 C17 H172 109.470 3.000
JPR N3 C17 H171 109.470 3.000
JPR H173 C17 H172 109.470 3.000
JPR H173 C17 H171 109.470 3.000
JPR H172 C17 H171 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
JPR CONST_1 O1 C8 N1 C7 0.000 0.000 0
JPR var_1 C8 N1 C7 C6 33.169 20.000 1
JPR CONST_2 N1 C7 C5 C3 180.000 0.000 0
JPR CONST_3 C7 C5 C3 C2 0.000 0.000 0
JPR CONST_4 N1 C7 C6 C4 180.000 0.000 0
JPR CONST_5 C7 C6 C4 CL1 180.000 0.000 0
JPR CONST_6 C6 C4 C2 C1 180.000 0.000 0
JPR CONST_7 C4 C2 C3 C5 0.000 0.000 0
JPR var_2 C4 C2 C1 H11 -90.257 20.000 1
JPR CONST_8 O1 C8 N2 C9 0.000 0.000 0
JPR var_3 C8 N2 C9 C10 -179.982 20.000 3
JPR var_4 N2 C9 C10 S1 -179.985 20.000 3
JPR var_5 C9 C10 S1 C11 -179.996 20.000 1
JPR var_6 C10 S1 C11 C12 179.985 20.000 1
JPR var_7 S1 C11 C12 C13 90.050 20.000 2
JPR CONST_9 C11 C12 C13 C14 180.000 0.000 0
JPR CONST_10 C12 C13 C14 C15 0.000 0.000 0
JPR CONST_11 C13 C14 C15 C16 180.000 0.000 0
JPR CONST_12 C14 C15 O2 C12 0.000 0.000 0
JPR CONST_13 C15 O2 C12 C11 180.000 0.000 0
JPR var_8 C14 C15 C16 N3 89.984 20.000 2
JPR var_9 C15 C16 N3 C17 66.031 20.000 1
JPR var_10 C16 N3 C18 H181 -60.008 20.000 1
JPR var_11 C16 N3 C17 H171 -176.104 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
JPR chir_01 N3 C16 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
JPR plan-1 N1 0.020
JPR plan-1 C7 0.020
JPR plan-1 C8 0.020
JPR plan-1 HN1 0.020
JPR plan-2 C2 0.020
JPR plan-2 C1 0.020
JPR plan-2 C3 0.020
JPR plan-2 C4 0.020
JPR plan-2 C5 0.020
JPR plan-2 C6 0.020
JPR plan-2 C7 0.020
JPR plan-2 H3 0.020
JPR plan-2 CL1 0.020
JPR plan-2 H5 0.020
JPR plan-2 H6 0.020
JPR plan-2 N1 0.020
JPR plan-2 HN1 0.020
JPR plan-3 N2 0.020
JPR plan-3 C8 0.020
JPR plan-3 C9 0.020
JPR plan-3 HN2 0.020
JPR plan-4 C8 0.020
JPR plan-4 N1 0.020
JPR plan-4 O1 0.020
JPR plan-4 N2 0.020
JPR plan-4 HN1 0.020
JPR plan-4 HN2 0.020
JPR plan-5 C12 0.020
JPR plan-5 O2 0.020
JPR plan-5 C11 0.020
JPR plan-5 C13 0.020
JPR plan-5 C14 0.020
JPR plan-5 C15 0.020
JPR plan-5 H13 0.020
JPR plan-5 H14 0.020
JPR plan-5 C16 0.020
# ------------------------------------------------------
|
