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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
J8Z J8Z '"(2R)-2-[(1-benzothiophen-2-ylcarbon' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J8Z
#
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
J8Z O10 O OP -0.666 0.000 0.000 0.000
J8Z P7 P P 0.000 -0.891 0.459 -1.133
J8Z O8 O OP -0.666 -0.375 -0.103 -2.440
J8Z O9 O OP -0.666 -0.888 1.970 -1.198
J8Z O4 O O2 0.000 -2.394 -0.064 -0.880
J8Z C3 C CH2 0.000 -3.450 0.117 -1.826
J8Z H3 H H 0.000 -3.185 -0.374 -2.764
J8Z H3A H H 0.000 -3.600 1.183 -2.004
J8Z C2 C CH1 0.000 -4.738 -0.496 -1.273
J8Z H2 H H 0.000 -5.528 -0.437 -2.035
J8Z C20 C CH2 0.000 -4.490 -1.961 -0.907
J8Z H20 H H 0.000 -3.770 -2.014 -0.088
J8Z H20A H H 0.000 -4.093 -2.490 -1.775
J8Z C22 C CR6 0.000 -5.788 -2.598 -0.479
J8Z C23 C CR16 0.000 -6.165 -2.570 0.851
J8Z H23 H H 0.000 -5.528 -2.092 1.585
J8Z C24 C CR6 0.000 -7.355 -3.154 1.243
J8Z C27 C CH3 0.000 -7.766 -3.126 2.693
J8Z H27B H H 0.000 -8.348 -3.983 2.912
J8Z H27A H H 0.000 -6.902 -3.121 3.305
J8Z H27 H H 0.000 -8.337 -2.254 2.881
J8Z C25 C CR16 0.000 -8.168 -3.766 0.307
J8Z H25 H H 0.000 -9.099 -4.224 0.615
J8Z C26 C CR16 0.000 -7.791 -3.792 -1.023
J8Z H26 H H 0.000 -8.428 -4.270 -1.757
J8Z C21 C CR16 0.000 -6.600 -3.209 -1.416
J8Z H21 H H 0.000 -6.303 -3.231 -2.457
J8Z N1 N NH1 0.000 -5.156 0.242 -0.078
J8Z HN1 H H 0.000 -4.891 -0.089 0.838
J8Z C5 C C 0.000 -5.895 1.362 -0.203
J8Z O6 O O 0.000 -6.215 1.762 -1.307
J8Z C11 C CR5 0.000 -6.315 2.103 0.996
J8Z S15 S S2 0.000 -5.931 1.635 2.643
J8Z C14 C CR56 0.000 -6.795 3.025 3.292
J8Z C19 C CR16 0.000 -6.994 3.436 4.614
J8Z H19 H H 0.000 -6.574 2.858 5.428
J8Z C18 C CR16 0.000 -7.720 4.571 4.882
J8Z H18 H H 0.000 -7.871 4.886 5.907
J8Z C17 C CR16 0.000 -8.263 5.315 3.842
J8Z H17 H H 0.000 -8.835 6.208 4.063
J8Z C16 C CR16 0.000 -8.083 4.935 2.550
J8Z H16 H H 0.000 -8.512 5.527 1.751
J8Z C13 C CR56 0.000 -7.339 3.771 2.240
J8Z C12 C CR15 0.000 -7.047 3.221 0.982
J8Z H12 H H 0.000 -7.392 3.674 0.060
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
J8Z O10 n/a P7 START
J8Z P7 O10 O4 .
J8Z O8 P7 . .
J8Z O9 P7 . .
J8Z O4 P7 C3 .
J8Z C3 O4 C2 .
J8Z H3 C3 . .
J8Z H3A C3 . .
J8Z C2 C3 N1 .
J8Z H2 C2 . .
J8Z C20 C2 C22 .
J8Z H20 C20 . .
J8Z H20A C20 . .
J8Z C22 C20 C23 .
J8Z C23 C22 C24 .
J8Z H23 C23 . .
J8Z C24 C23 C25 .
J8Z C27 C24 H27 .
J8Z H27B C27 . .
J8Z H27A C27 . .
J8Z H27 C27 . .
J8Z C25 C24 C26 .
J8Z H25 C25 . .
J8Z C26 C25 C21 .
J8Z H26 C26 . .
J8Z C21 C26 H21 .
J8Z H21 C21 . .
J8Z N1 C2 C5 .
J8Z HN1 N1 . .
J8Z C5 N1 C11 .
J8Z O6 C5 . .
J8Z C11 C5 S15 .
J8Z S15 C11 C14 .
J8Z C14 S15 C19 .
J8Z C19 C14 C18 .
J8Z H19 C19 . .
J8Z C18 C19 C17 .
J8Z H18 C18 . .
J8Z C17 C18 C16 .
J8Z H17 C17 . .
J8Z C16 C17 C13 .
J8Z H16 C16 . .
J8Z C13 C16 C12 .
J8Z C12 C13 H12 .
J8Z H12 C12 . END
J8Z C11 C12 . ADD
J8Z C13 C14 . ADD
J8Z C21 C22 . 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
J8Z N1 C2 single 1.450 0.020
J8Z C5 N1 single 1.330 0.020
J8Z C2 C3 single 1.524 0.020
J8Z C20 C2 single 1.524 0.020
J8Z C3 O4 single 1.426 0.020
J8Z O4 P7 single 1.610 0.020
J8Z O6 C5 double 1.220 0.020
J8Z C11 C5 single 1.490 0.020
J8Z O8 P7 deloc 1.510 0.020
J8Z O9 P7 deloc 1.510 0.020
J8Z P7 O10 deloc 1.510 0.020
J8Z C11 C12 double 1.387 0.020
J8Z S15 C11 single 1.745 0.020
J8Z C12 C13 single 1.440 0.020
J8Z C13 C14 double 1.490 0.020
J8Z C13 C16 single 1.390 0.020
J8Z C14 S15 single 1.695 0.020
J8Z C19 C14 single 1.390 0.020
J8Z C16 C17 double 1.390 0.020
J8Z C17 C18 single 1.390 0.020
J8Z C18 C19 double 1.390 0.020
J8Z C22 C20 single 1.511 0.020
J8Z C21 C22 double 1.390 0.020
J8Z C21 C26 single 1.390 0.020
J8Z C23 C22 single 1.390 0.020
J8Z C24 C23 double 1.390 0.020
J8Z C25 C24 single 1.390 0.020
J8Z C27 C24 single 1.506 0.020
J8Z C26 C25 double 1.390 0.020
J8Z HN1 N1 single 1.010 0.020
J8Z H2 C2 single 1.099 0.020
J8Z H3 C3 single 1.092 0.020
J8Z H3A C3 single 1.092 0.020
J8Z H12 C12 single 1.083 0.020
J8Z H16 C16 single 1.083 0.020
J8Z H17 C17 single 1.083 0.020
J8Z H18 C18 single 1.083 0.020
J8Z H19 C19 single 1.083 0.020
J8Z H20 C20 single 1.092 0.020
J8Z H20A C20 single 1.092 0.020
J8Z H21 C21 single 1.083 0.020
J8Z H23 C23 single 1.083 0.020
J8Z H25 C25 single 1.083 0.020
J8Z H26 C26 single 1.083 0.020
J8Z H27 C27 single 1.059 0.020
J8Z H27A C27 single 1.059 0.020
J8Z H27B C27 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
J8Z O10 P7 O8 119.900 3.000
J8Z O10 P7 O9 119.900 3.000
J8Z O10 P7 O4 108.200 3.000
J8Z O8 P7 O9 119.900 3.000
J8Z O8 P7 O4 108.200 3.000
J8Z O9 P7 O4 108.200 3.000
J8Z P7 O4 C3 120.500 3.000
J8Z O4 C3 H3 109.470 3.000
J8Z O4 C3 H3A 109.470 3.000
J8Z O4 C3 C2 109.470 3.000
J8Z H3 C3 H3A 107.900 3.000
J8Z H3 C3 C2 109.470 3.000
J8Z H3A C3 C2 109.470 3.000
J8Z C3 C2 H2 108.340 3.000
J8Z C3 C2 C20 109.470 3.000
J8Z C3 C2 N1 110.000 3.000
J8Z H2 C2 C20 108.340 3.000
J8Z H2 C2 N1 108.550 3.000
J8Z C20 C2 N1 110.000 3.000
J8Z C2 C20 H20 109.470 3.000
J8Z C2 C20 H20A 109.470 3.000
J8Z C2 C20 C22 109.470 3.000
J8Z H20 C20 H20A 107.900 3.000
J8Z H20 C20 C22 109.470 3.000
J8Z H20A C20 C22 109.470 3.000
J8Z C20 C22 C23 120.000 3.000
J8Z C20 C22 C21 120.000 3.000
J8Z C23 C22 C21 120.000 3.000
J8Z C22 C23 H23 120.000 3.000
J8Z C22 C23 C24 120.000 3.000
J8Z H23 C23 C24 120.000 3.000
J8Z C23 C24 C27 120.000 3.000
J8Z C23 C24 C25 120.000 3.000
J8Z C27 C24 C25 120.000 3.000
J8Z C24 C27 H27B 109.470 3.000
J8Z C24 C27 H27A 109.470 3.000
J8Z C24 C27 H27 109.470 3.000
J8Z H27B C27 H27A 109.470 3.000
J8Z H27B C27 H27 109.470 3.000
J8Z H27A C27 H27 109.470 3.000
J8Z C24 C25 H25 120.000 3.000
J8Z C24 C25 C26 120.000 3.000
J8Z H25 C25 C26 120.000 3.000
J8Z C25 C26 H26 120.000 3.000
J8Z C25 C26 C21 120.000 3.000
J8Z H26 C26 C21 120.000 3.000
J8Z C26 C21 H21 120.000 3.000
J8Z C26 C21 C22 120.000 3.000
J8Z H21 C21 C22 120.000 3.000
J8Z C2 N1 HN1 118.500 3.000
J8Z C2 N1 C5 121.500 3.000
J8Z HN1 N1 C5 120.000 3.000
J8Z N1 C5 O6 123.000 3.000
J8Z N1 C5 C11 120.000 3.000
J8Z O6 C5 C11 120.500 3.000
J8Z C5 C11 S15 108.000 3.000
J8Z C5 C11 C12 126.000 3.000
J8Z S15 C11 C12 108.000 3.000
J8Z C11 S15 C14 91.602 3.000
J8Z S15 C14 C19 120.000 3.000
J8Z S15 C14 C13 120.000 3.000
J8Z C19 C14 C13 120.000 3.000
J8Z C14 C19 H19 120.000 3.000
J8Z C14 C19 C18 120.000 3.000
J8Z H19 C19 C18 120.000 3.000
J8Z C19 C18 H18 120.000 3.000
J8Z C19 C18 C17 120.000 3.000
J8Z H18 C18 C17 120.000 3.000
J8Z C18 C17 H17 120.000 3.000
J8Z C18 C17 C16 120.000 3.000
J8Z H17 C17 C16 120.000 3.000
J8Z C17 C16 H16 120.000 3.000
J8Z C17 C16 C13 120.000 3.000
J8Z H16 C16 C13 120.000 3.000
J8Z C16 C13 C12 126.000 3.000
J8Z C16 C13 C14 120.000 3.000
J8Z C12 C13 C14 120.000 3.000
J8Z C13 C12 H12 108.000 3.000
J8Z C13 C12 C11 108.000 3.000
J8Z H12 C12 C11 126.000 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
J8Z var_1 O10 P7 O4 C3 -174.988 20.000 1
J8Z var_2 P7 O4 C3 C2 179.984 20.000 1
J8Z var_3 O4 C3 C2 N1 64.982 20.000 3
J8Z var_4 C3 C2 C20 C22 -174.989 20.000 3
J8Z var_5 C2 C20 C22 C23 -90.076 20.000 2
J8Z CONST_1 C20 C22 C23 C24 180.000 0.000 0
J8Z CONST_2 C22 C23 C24 C25 0.000 0.000 0
J8Z var_6 C23 C24 C27 H27 90.015 20.000 1
J8Z CONST_3 C23 C24 C25 C26 0.000 0.000 0
J8Z CONST_4 C24 C25 C26 C21 0.000 0.000 0
J8Z CONST_5 C25 C26 C21 C22 0.000 0.000 0
J8Z CONST_6 C26 C21 C22 C20 180.000 0.000 0
J8Z var_7 C3 C2 N1 C5 85.026 20.000 3
J8Z CONST_7 C2 N1 C5 C11 180.000 0.000 0
J8Z var_8 N1 C5 C11 S15 -0.354 20.000 1
J8Z CONST_8 C5 C11 C12 C13 180.000 0.000 0
J8Z CONST_9 C5 C11 S15 C14 180.000 0.000 0
J8Z CONST_10 C11 S15 C14 C19 180.000 0.000 0
J8Z CONST_11 S15 C14 C19 C18 180.000 0.000 0
J8Z CONST_12 C14 C19 C18 C17 0.000 0.000 0
J8Z CONST_13 C19 C18 C17 C16 0.000 0.000 0
J8Z CONST_14 C18 C17 C16 C13 0.000 0.000 0
J8Z CONST_15 C17 C16 C13 C12 180.000 0.000 0
J8Z CONST_16 C16 C13 C14 S15 180.000 0.000 0
J8Z CONST_17 C16 C13 C12 C11 180.000 0.000 0
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
J8Z chir_01 C2 N1 C3 C20 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
J8Z plan-1 N1 0.020
J8Z plan-1 C2 0.020
J8Z plan-1 C5 0.020
J8Z plan-1 HN1 0.020
J8Z plan-2 C5 0.020
J8Z plan-2 N1 0.020
J8Z plan-2 O6 0.020
J8Z plan-2 C11 0.020
J8Z plan-2 HN1 0.020
J8Z plan-3 C11 0.020
J8Z plan-3 C5 0.020
J8Z plan-3 C12 0.020
J8Z plan-3 S15 0.020
J8Z plan-3 C13 0.020
J8Z plan-3 H12 0.020
J8Z plan-3 C14 0.020
J8Z plan-3 C16 0.020
J8Z plan-3 C17 0.020
J8Z plan-3 C18 0.020
J8Z plan-3 C19 0.020
J8Z plan-3 H16 0.020
J8Z plan-3 H17 0.020
J8Z plan-3 H18 0.020
J8Z plan-3 H19 0.020
J8Z plan-4 C21 0.020
J8Z plan-4 C22 0.020
J8Z plan-4 C26 0.020
J8Z plan-4 H21 0.020
J8Z plan-4 C23 0.020
J8Z plan-4 C24 0.020
J8Z plan-4 C25 0.020
J8Z plan-4 C20 0.020
J8Z plan-4 H23 0.020
J8Z plan-4 C27 0.020
J8Z plan-4 H25 0.020
J8Z plan-4 H26 0.020
# ------------------------------------------------------
|
