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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
JPC JPC '3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)A' non-polymer 44 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JPC
#
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
JPC O22 O OC -0.500 0.000 0.000 0.000
JPC C20 C C 0.000 -0.462 0.951 0.669
JPC O21 O OC -0.500 0.297 1.636 1.389
JPC C16 C CR5 0.000 -1.841 1.252 0.610
JPC S17 S S2 0.000 -2.747 2.538 1.454
JPC C18 C CR5 0.000 -4.371 2.179 0.808
JPC C23 C CR6 0.000 -5.650 2.865 1.087
JPC C28 C CR16 0.000 -5.947 3.294 2.381
JPC H28 H H 0.000 -5.241 3.125 3.185
JPC C27 C CR16 0.000 -7.143 3.933 2.634
JPC H27 H H 0.000 -7.376 4.267 3.638
JPC C26 C CR16 0.000 -8.047 4.149 1.609
JPC H26 H H 0.000 -8.984 4.652 1.813
JPC C25 C CR16 0.000 -7.759 3.725 0.325
JPC H25 H H 0.000 -8.473 3.893 -0.472
JPC C24 C CR16 0.000 -6.564 3.090 0.057
JPC H24 H H 0.000 -6.336 2.766 -0.951
JPC C19 C CR15 0.000 -4.129 1.099 -0.020
JPC H19 H H 0.000 -4.937 0.637 -0.574
JPC C15 C CR5 0.000 -2.845 0.623 -0.128
JPC N1 N N 0.000 -2.554 -0.464 -0.951
JPC C2 C CH1 0.000 -2.570 -0.306 -2.407
JPC H2 H H 0.000 -2.663 0.759 -2.659
JPC C4 C CH3 0.000 -3.758 -1.075 -2.990
JPC H43 H H 0.000 -3.735 -1.015 -4.047
JPC H42 H H 0.000 -3.702 -2.091 -2.694
JPC H41 H H 0.000 -4.662 -0.654 -2.632
JPC C3 C CH3 0.000 -1.270 -0.857 -2.995
JPC H33 H H 0.000 -1.108 -1.840 -2.636
JPC H32 H H 0.000 -1.339 -0.875 -4.052
JPC H31 H H 0.000 -0.460 -0.238 -2.705
JPC C5 C C 0.000 -2.256 -1.660 -0.405
JPC O6 O O 0.000 -2.170 -2.646 -1.112
JPC C7 C CR6 0.000 -2.033 -1.773 1.050
JPC C12 C CR6 0.000 -1.000 -2.576 1.540
JPC CL14 CL CL 0.000 0.031 -3.438 0.442
JPC C11 C CR16 0.000 -0.794 -2.673 2.902
JPC H11 H H 0.000 0.011 -3.287 3.285
JPC C10 C CR6 0.000 -1.615 -1.986 3.780
JPC CL13 CL CL 0.000 -1.355 -2.118 5.491
JPC C9 C CR16 0.000 -2.645 -1.193 3.298
JPC H9 H H 0.000 -3.284 -0.658 3.990
JPC C8 C CR16 0.000 -2.858 -1.083 1.940
JPC H8 H H 0.000 -3.663 -0.464 1.565
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
JPC O22 n/a C20 START
JPC C20 O22 C16 .
JPC O21 C20 . .
JPC C16 C20 S17 .
JPC S17 C16 C18 .
JPC C18 S17 C19 .
JPC C23 C18 C28 .
JPC C28 C23 C27 .
JPC H28 C28 . .
JPC C27 C28 C26 .
JPC H27 C27 . .
JPC C26 C27 C25 .
JPC H26 C26 . .
JPC C25 C26 C24 .
JPC H25 C25 . .
JPC C24 C25 H24 .
JPC H24 C24 . .
JPC C19 C18 C15 .
JPC H19 C19 . .
JPC C15 C19 N1 .
JPC N1 C15 C5 .
JPC C2 N1 C3 .
JPC H2 C2 . .
JPC C4 C2 H41 .
JPC H43 C4 . .
JPC H42 C4 . .
JPC H41 C4 . .
JPC C3 C2 H31 .
JPC H33 C3 . .
JPC H32 C3 . .
JPC H31 C3 . .
JPC C5 N1 C7 .
JPC O6 C5 . .
JPC C7 C5 C12 .
JPC C12 C7 C11 .
JPC CL14 C12 . .
JPC C11 C12 C10 .
JPC H11 C11 . .
JPC C10 C11 C9 .
JPC CL13 C10 . .
JPC C9 C10 C8 .
JPC H9 C9 . .
JPC C8 C9 H8 .
JPC H8 C8 . END
JPC C7 C8 . ADD
JPC C15 C16 . ADD
JPC C23 C24 . 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
JPC C2 N1 single 1.455 0.020
JPC C5 N1 single 1.330 0.020
JPC N1 C15 single 1.365 0.020
JPC C3 C2 single 1.524 0.020
JPC C4 C2 single 1.524 0.020
JPC H2 C2 single 1.099 0.020
JPC H31 C3 single 1.059 0.020
JPC H32 C3 single 1.059 0.020
JPC H33 C3 single 1.059 0.020
JPC H41 C4 single 1.059 0.020
JPC H42 C4 single 1.059 0.020
JPC H43 C4 single 1.059 0.020
JPC O6 C5 double 1.220 0.020
JPC C7 C5 single 1.500 0.020
JPC C7 C8 double 1.390 0.020
JPC C12 C7 single 1.487 0.020
JPC C8 C9 single 1.390 0.020
JPC H8 C8 single 1.083 0.020
JPC C9 C10 double 1.390 0.020
JPC H9 C9 single 1.083 0.020
JPC C10 C11 single 1.390 0.020
JPC CL13 C10 single 1.795 0.020
JPC C11 C12 double 1.390 0.020
JPC H11 C11 single 1.083 0.020
JPC CL14 C12 single 1.795 0.020
JPC C15 C16 double 1.490 0.020
JPC C15 C19 single 1.387 0.020
JPC S17 C16 single 1.745 0.020
JPC C16 C20 single 1.490 0.020
JPC C18 S17 single 1.745 0.020
JPC C19 C18 double 1.387 0.020
JPC C23 C18 single 1.490 0.020
JPC H19 C19 single 1.083 0.020
JPC O21 C20 deloc 1.250 0.020
JPC C20 O22 deloc 1.250 0.020
JPC C23 C24 double 1.390 0.020
JPC C28 C23 single 1.390 0.020
JPC C24 C25 single 1.390 0.020
JPC H24 C24 single 1.083 0.020
JPC C25 C26 double 1.390 0.020
JPC H25 C25 single 1.083 0.020
JPC C26 C27 single 1.390 0.020
JPC H26 C26 single 1.083 0.020
JPC C27 C28 double 1.390 0.020
JPC H27 C27 single 1.083 0.020
JPC H28 C28 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
JPC O22 C20 O21 123.000 3.000
JPC O22 C20 C16 120.000 3.000
JPC O21 C20 C16 120.000 3.000
JPC C20 C16 S17 108.000 3.000
JPC C20 C16 C15 117.000 3.000
JPC S17 C16 C15 108.000 3.000
JPC C16 S17 C18 98.408 3.000
JPC S17 C18 C23 108.000 3.000
JPC S17 C18 C19 108.000 3.000
JPC C23 C18 C19 126.000 3.000
JPC C18 C23 C28 120.000 3.000
JPC C18 C23 C24 120.000 3.000
JPC C28 C23 C24 120.000 3.000
JPC C23 C28 H28 120.000 3.000
JPC C23 C28 C27 120.000 3.000
JPC H28 C28 C27 120.000 3.000
JPC C28 C27 H27 120.000 3.000
JPC C28 C27 C26 120.000 3.000
JPC H27 C27 C26 120.000 3.000
JPC C27 C26 H26 120.000 3.000
JPC C27 C26 C25 120.000 3.000
JPC H26 C26 C25 120.000 3.000
JPC C26 C25 H25 120.000 3.000
JPC C26 C25 C24 120.000 3.000
JPC H25 C25 C24 120.000 3.000
JPC C25 C24 H24 120.000 3.000
JPC C25 C24 C23 120.000 3.000
JPC H24 C24 C23 120.000 3.000
JPC C18 C19 H19 126.000 3.000
JPC C18 C19 C15 108.000 3.000
JPC H19 C19 C15 126.000 3.000
JPC C19 C15 N1 108.000 3.000
JPC C19 C15 C16 108.000 3.000
JPC N1 C15 C16 108.000 3.000
JPC C15 N1 C2 120.000 3.000
JPC C15 N1 C5 120.000 3.000
JPC C2 N1 C5 121.000 3.000
JPC N1 C2 H2 109.470 3.000
JPC N1 C2 C4 109.500 3.000
JPC N1 C2 C3 109.500 3.000
JPC H2 C2 C4 108.340 3.000
JPC H2 C2 C3 108.340 3.000
JPC C4 C2 C3 111.000 3.000
JPC C2 C4 H43 109.470 3.000
JPC C2 C4 H42 109.470 3.000
JPC C2 C4 H41 109.470 3.000
JPC H43 C4 H42 109.470 3.000
JPC H43 C4 H41 109.470 3.000
JPC H42 C4 H41 109.470 3.000
JPC C2 C3 H33 109.470 3.000
JPC C2 C3 H32 109.470 3.000
JPC C2 C3 H31 109.470 3.000
JPC H33 C3 H32 109.470 3.000
JPC H33 C3 H31 109.470 3.000
JPC H32 C3 H31 109.470 3.000
JPC N1 C5 O6 123.000 3.000
JPC N1 C5 C7 120.000 3.000
JPC O6 C5 C7 120.500 3.000
JPC C5 C7 C12 120.000 3.000
JPC C5 C7 C8 120.000 3.000
JPC C12 C7 C8 120.000 3.000
JPC C7 C12 CL14 120.000 3.000
JPC C7 C12 C11 120.000 3.000
JPC CL14 C12 C11 120.000 3.000
JPC C12 C11 H11 120.000 3.000
JPC C12 C11 C10 120.000 3.000
JPC H11 C11 C10 120.000 3.000
JPC C11 C10 CL13 120.000 3.000
JPC C11 C10 C9 120.000 3.000
JPC CL13 C10 C9 120.000 3.000
JPC C10 C9 H9 120.000 3.000
JPC C10 C9 C8 120.000 3.000
JPC H9 C9 C8 120.000 3.000
JPC C9 C8 H8 120.000 3.000
JPC C9 C8 C7 120.000 3.000
JPC H8 C8 C7 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
JPC var_1 O22 C20 C16 S17 179.969 20.000 1
JPC CONST_1 C20 C16 S17 C18 180.000 0.000 0
JPC CONST_2 C16 S17 C18 C19 0.000 0.000 0
JPC var_2 S17 C18 C23 C28 -39.807 20.000 1
JPC CONST_3 C18 C23 C24 C25 180.000 0.000 0
JPC CONST_4 C18 C23 C28 C27 180.000 0.000 0
JPC CONST_5 C23 C28 C27 C26 0.000 0.000 0
JPC CONST_6 C28 C27 C26 C25 0.000 0.000 0
JPC CONST_7 C27 C26 C25 C24 0.000 0.000 0
JPC CONST_8 C26 C25 C24 C23 0.000 0.000 0
JPC CONST_9 S17 C18 C19 C15 0.000 0.000 0
JPC CONST_10 C18 C19 C15 N1 180.000 0.000 0
JPC CONST_11 C19 C15 C16 C20 180.000 0.000 0
JPC var_3 C19 C15 N1 C5 -107.749 20.000 1
JPC var_4 C15 N1 C2 C3 129.436 20.000 3
JPC var_5 N1 C2 C4 H41 63.653 20.000 3
JPC var_6 N1 C2 C3 H31 -68.274 20.000 3
JPC CONST_12 C15 N1 C5 C7 0.000 0.000 0
JPC var_7 N1 C5 C7 C12 -138.901 20.000 1
JPC CONST_13 C5 C7 C8 C9 180.000 0.000 0
JPC CONST_14 C5 C7 C12 C11 180.000 0.000 0
JPC CONST_15 C7 C12 C11 C10 0.000 0.000 0
JPC CONST_16 C12 C11 C10 C9 0.000 0.000 0
JPC CONST_17 C11 C10 C9 C8 0.000 0.000 0
JPC CONST_18 C10 C9 C8 C7 0.000 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
JPC chir_01 C2 N1 C3 C4 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
JPC plan-1 N1 0.020
JPC plan-1 C2 0.020
JPC plan-1 C5 0.020
JPC plan-1 C15 0.020
JPC plan-2 C5 0.020
JPC plan-2 N1 0.020
JPC plan-2 O6 0.020
JPC plan-2 C7 0.020
JPC plan-3 C7 0.020
JPC plan-3 C5 0.020
JPC plan-3 C8 0.020
JPC plan-3 C12 0.020
JPC plan-3 C9 0.020
JPC plan-3 C10 0.020
JPC plan-3 C11 0.020
JPC plan-3 H8 0.020
JPC plan-3 H9 0.020
JPC plan-3 CL13 0.020
JPC plan-3 H11 0.020
JPC plan-3 CL14 0.020
JPC plan-4 C15 0.020
JPC plan-4 N1 0.020
JPC plan-4 C16 0.020
JPC plan-4 C19 0.020
JPC plan-4 S17 0.020
JPC plan-4 C18 0.020
JPC plan-4 C20 0.020
JPC plan-4 C23 0.020
JPC plan-4 H19 0.020
JPC plan-5 C20 0.020
JPC plan-5 C16 0.020
JPC plan-5 O21 0.020
JPC plan-5 O22 0.020
JPC plan-6 C23 0.020
JPC plan-6 C18 0.020
JPC plan-6 C24 0.020
JPC plan-6 C28 0.020
JPC plan-6 C25 0.020
JPC plan-6 C26 0.020
JPC plan-6 C27 0.020
JPC plan-6 H24 0.020
JPC plan-6 H25 0.020
JPC plan-6 H26 0.020
JPC plan-6 H27 0.020
JPC plan-6 H28 0.020
# ------------------------------------------------------
|
