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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
CPB CPB '2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPB
#
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
CPB CL1 CL CL 0.000 0.000 0.000 0.000
CPB C22 C CR6 0.000 -0.600 -0.668 -1.486
CPB C23 C CR16 0.000 0.275 -0.980 -2.507
CPB H231 H H 0.000 1.337 -0.808 -2.380
CPB C24 C CR16 0.000 -0.201 -1.512 -3.691
CPB H241 H H 0.000 0.489 -1.749 -4.491
CPB C25 C CR16 0.000 -1.556 -1.742 -3.858
CPB H251 H H 0.000 -1.922 -2.159 -4.788
CPB C26 C CR16 0.000 -2.441 -1.440 -2.845
CPB H261 H H 0.000 -3.501 -1.621 -2.978
CPB C21 C CR6 0.000 -1.968 -0.902 -1.646
CPB C2 C CR6 0.000 -2.910 -0.577 -0.557
CPB O1 O O2 0.000 -4.094 -0.029 -0.870
CPB C3 C CR16 0.000 -2.544 -0.844 0.724
CPB H31 H H 0.000 -1.578 -1.288 0.934
CPB C4 C CR6 0.000 -3.434 -0.540 1.783
CPB O4 O O 0.000 -3.139 -0.767 2.944
CPB C10 C CR66 0.000 -4.729 0.062 1.426
CPB C9 C CR66 0.000 -5.010 0.292 0.067
CPB C5 C CR6 0.000 -5.669 0.397 2.407
CPB O5 O OH1 0.000 -5.402 0.169 3.718
CPB HO5 H H 0.000 -5.705 -0.717 3.958
CPB C6 C CR16 0.000 -6.876 0.960 2.030
CPB H61 H H 0.000 -7.610 1.220 2.783
CPB C7 C CR6 0.000 -7.148 1.192 0.687
CPB O7 O OH1 0.000 -8.334 1.746 0.327
CPB HO7 H H 0.000 -8.983 1.045 0.174
CPB C8 C CR6 0.000 -6.221 0.862 -0.290
CPB C14 C CH1 0.000 -6.533 1.119 -1.741
CPB H141 H H 0.000 -7.456 1.710 -1.820
CPB C15 C CH2 0.000 -5.376 1.889 -2.385
CPB H151 H H 0.000 -4.445 1.337 -2.241
CPB H152 H H 0.000 -5.289 2.874 -1.922
CPB C16 C CH2 0.000 -5.649 2.049 -3.882
CPB H162 H H 0.000 -4.838 2.621 -4.337
CPB H161 H H 0.000 -6.592 2.582 -4.022
CPB C13 C CH1 0.000 -6.712 -0.212 -2.474
CPB H131 H H 0.000 -7.590 -0.737 -2.072
CPB O3 O OH1 0.000 -5.548 -1.020 -2.289
CPB HO3 H H 0.000 -5.664 -1.861 -2.751
CPB C12 C CH2 0.000 -6.916 0.057 -3.966
CPB H121 H H 0.000 -7.793 0.694 -4.100
CPB H122 H H 0.000 -7.072 -0.891 -4.485
CPB N1 N NT 0.000 -5.733 0.728 -4.515
CPB C1 C CH3 0.000 -6.003 0.960 -5.940
CPB H13 H H 0.000 -6.179 0.033 -6.421
CPB H12 H H 0.000 -6.856 1.578 -6.042
CPB H11 H H 0.000 -5.167 1.435 -6.385
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
CPB CL1 n/a C22 START
CPB C22 CL1 C23 .
CPB C23 C22 C24 .
CPB H231 C23 . .
CPB C24 C23 C25 .
CPB H241 C24 . .
CPB C25 C24 C26 .
CPB H251 C25 . .
CPB C26 C25 C21 .
CPB H261 C26 . .
CPB C21 C26 C2 .
CPB C2 C21 C3 .
CPB O1 C2 . .
CPB C3 C2 C4 .
CPB H31 C3 . .
CPB C4 C3 C10 .
CPB O4 C4 . .
CPB C10 C4 C5 .
CPB C9 C10 . .
CPB C5 C10 C6 .
CPB O5 C5 HO5 .
CPB HO5 O5 . .
CPB C6 C5 C7 .
CPB H61 C6 . .
CPB C7 C6 C8 .
CPB O7 C7 HO7 .
CPB HO7 O7 . .
CPB C8 C7 C14 .
CPB C14 C8 C13 .
CPB H141 C14 . .
CPB C15 C14 C16 .
CPB H151 C15 . .
CPB H152 C15 . .
CPB C16 C15 H161 .
CPB H162 C16 . .
CPB H161 C16 . .
CPB C13 C14 C12 .
CPB H131 C13 . .
CPB O3 C13 HO3 .
CPB HO3 O3 . .
CPB C12 C13 N1 .
CPB H121 C12 . .
CPB H122 C12 . .
CPB N1 C12 C1 .
CPB C1 N1 H11 .
CPB H13 C1 . .
CPB H12 C1 . .
CPB H11 C1 . END
CPB N1 C16 . ADD
CPB C8 C9 . ADD
CPB C9 O1 . ADD
CPB 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
CPB C1 N1 single 1.469 0.020
CPB H11 C1 single 1.059 0.020
CPB H12 C1 single 1.059 0.020
CPB H13 C1 single 1.059 0.020
CPB N1 C16 single 1.469 0.020
CPB N1 C12 single 1.469 0.020
CPB C16 C15 single 1.524 0.020
CPB H161 C16 single 1.092 0.020
CPB H162 C16 single 1.092 0.020
CPB C15 C14 single 1.524 0.020
CPB H151 C15 single 1.092 0.020
CPB H152 C15 single 1.092 0.020
CPB C13 C14 single 1.524 0.020
CPB C14 C8 single 1.480 0.020
CPB H141 C14 single 1.099 0.020
CPB C12 C13 single 1.524 0.020
CPB O3 C13 single 1.432 0.020
CPB H131 C13 single 1.099 0.020
CPB H121 C12 single 1.092 0.020
CPB H122 C12 single 1.092 0.020
CPB C8 C9 double 1.490 0.020
CPB C8 C7 single 1.487 0.020
CPB C9 O1 single 1.370 0.020
CPB C9 C10 single 1.490 0.020
CPB O1 C2 single 1.370 0.020
CPB C3 C2 double 1.390 0.020
CPB C2 C21 single 1.487 0.020
CPB C4 C3 single 1.390 0.020
CPB H31 C3 single 1.083 0.020
CPB O4 C4 double 1.250 0.020
CPB C10 C4 single 1.490 0.020
CPB C5 C10 double 1.490 0.020
CPB O5 C5 single 1.362 0.020
CPB C6 C5 single 1.390 0.020
CPB HO5 O5 single 0.967 0.020
CPB C7 C6 double 1.390 0.020
CPB H61 C6 single 1.083 0.020
CPB O7 C7 single 1.362 0.020
CPB HO7 O7 single 0.967 0.020
CPB C21 C22 double 1.487 0.020
CPB C21 C26 single 1.390 0.020
CPB C22 CL1 single 1.795 0.020
CPB C23 C22 single 1.390 0.020
CPB C24 C23 double 1.390 0.020
CPB H231 C23 single 1.083 0.020
CPB C25 C24 single 1.390 0.020
CPB H241 C24 single 1.083 0.020
CPB C26 C25 double 1.390 0.020
CPB H251 C25 single 1.083 0.020
CPB H261 C26 single 1.083 0.020
CPB HO3 O3 single 0.967 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
CPB CL1 C22 C23 120.000 3.000
CPB CL1 C22 C21 120.000 3.000
CPB C23 C22 C21 120.000 3.000
CPB C22 C23 H231 120.000 3.000
CPB C22 C23 C24 120.000 3.000
CPB H231 C23 C24 120.000 3.000
CPB C23 C24 H241 120.000 3.000
CPB C23 C24 C25 120.000 3.000
CPB H241 C24 C25 120.000 3.000
CPB C24 C25 H251 120.000 3.000
CPB C24 C25 C26 120.000 3.000
CPB H251 C25 C26 120.000 3.000
CPB C25 C26 H261 120.000 3.000
CPB C25 C26 C21 120.000 3.000
CPB H261 C26 C21 120.000 3.000
CPB C26 C21 C2 120.000 3.000
CPB C26 C21 C22 120.000 3.000
CPB C2 C21 C22 120.000 3.000
CPB C21 C2 O1 120.000 3.000
CPB C21 C2 C3 120.000 3.000
CPB O1 C2 C3 120.000 3.000
CPB C2 O1 C9 120.000 3.000
CPB C2 C3 H31 120.000 3.000
CPB C2 C3 C4 120.000 3.000
CPB H31 C3 C4 120.000 3.000
CPB C3 C4 O4 120.000 3.000
CPB C3 C4 C10 120.000 3.000
CPB O4 C4 C10 120.000 3.000
CPB C4 C10 C9 120.000 3.000
CPB C4 C10 C5 120.000 3.000
CPB C9 C10 C5 120.000 3.000
CPB C10 C9 C8 120.000 3.000
CPB C10 C9 O1 120.000 3.000
CPB C8 C9 O1 120.000 3.000
CPB C10 C5 O5 120.000 3.000
CPB C10 C5 C6 120.000 3.000
CPB O5 C5 C6 120.000 3.000
CPB C5 O5 HO5 109.470 3.000
CPB C5 C6 H61 120.000 3.000
CPB C5 C6 C7 120.000 3.000
CPB H61 C6 C7 120.000 3.000
CPB C6 C7 O7 120.000 3.000
CPB C6 C7 C8 120.000 3.000
CPB O7 C7 C8 120.000 3.000
CPB C7 O7 HO7 109.470 3.000
CPB C7 C8 C14 120.000 3.000
CPB C7 C8 C9 120.000 3.000
CPB C14 C8 C9 120.000 3.000
CPB C8 C14 H141 109.470 3.000
CPB C8 C14 C15 109.470 3.000
CPB C8 C14 C13 109.470 3.000
CPB H141 C14 C15 108.340 3.000
CPB H141 C14 C13 108.340 3.000
CPB C15 C14 C13 111.000 3.000
CPB C14 C15 H151 109.470 3.000
CPB C14 C15 H152 109.470 3.000
CPB C14 C15 C16 111.000 3.000
CPB H151 C15 H152 107.900 3.000
CPB H151 C15 C16 109.470 3.000
CPB H152 C15 C16 109.470 3.000
CPB C15 C16 H162 109.470 3.000
CPB C15 C16 H161 109.470 3.000
CPB C15 C16 N1 109.470 3.000
CPB H162 C16 H161 107.900 3.000
CPB H162 C16 N1 109.470 3.000
CPB H161 C16 N1 109.470 3.000
CPB C14 C13 H131 108.340 3.000
CPB C14 C13 O3 109.470 3.000
CPB C14 C13 C12 111.000 3.000
CPB H131 C13 O3 109.470 3.000
CPB H131 C13 C12 108.340 3.000
CPB O3 C13 C12 109.470 3.000
CPB C13 O3 HO3 109.470 3.000
CPB C13 C12 H121 109.470 3.000
CPB C13 C12 H122 109.470 3.000
CPB C13 C12 N1 109.500 3.000
CPB H121 C12 H122 107.900 3.000
CPB H121 C12 N1 109.470 3.000
CPB H122 C12 N1 109.470 3.000
CPB C12 N1 C1 109.470 3.000
CPB C12 N1 C16 109.470 3.000
CPB C1 N1 C16 109.470 3.000
CPB N1 C1 H13 109.470 3.000
CPB N1 C1 H12 109.470 3.000
CPB N1 C1 H11 109.470 3.000
CPB H13 C1 H12 109.470 3.000
CPB H13 C1 H11 109.470 3.000
CPB H12 C1 H11 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
CPB CONST_1 CL1 C22 C23 C24 180.000 0.000 0
CPB CONST_2 C22 C23 C24 C25 0.000 0.000 0
CPB CONST_3 C23 C24 C25 C26 0.000 0.000 0
CPB CONST_4 C24 C25 C26 C21 0.000 0.000 0
CPB CONST_5 C25 C26 C21 C2 180.000 0.000 0
CPB CONST_6 C26 C21 C22 CL1 180.000 0.000 0
CPB CONST_7 C26 C21 C2 C3 180.000 0.000 0
CPB CONST_8 C21 C2 O1 C9 180.000 0.000 0
CPB CONST_9 C21 C2 C3 C4 180.000 0.000 0
CPB CONST_10 C2 C3 C4 C10 0.000 0.000 0
CPB CONST_11 C3 C4 C10 C5 180.000 0.000 0
CPB CONST_12 C4 C10 C9 C8 180.000 0.000 0
CPB CONST_13 C10 C9 O1 C2 0.000 0.000 0
CPB CONST_14 C4 C10 C5 C6 180.000 0.000 0
CPB var_1 C10 C5 O5 HO5 -89.909 20.000 1
CPB CONST_15 C10 C5 C6 C7 0.000 0.000 0
CPB CONST_16 C5 C6 C7 C8 0.000 0.000 0
CPB var_2 C6 C7 O7 HO7 -89.968 20.000 1
CPB CONST_17 C6 C7 C8 C14 180.000 0.000 0
CPB CONST_18 C7 C8 C9 C10 0.000 0.000 0
CPB var_3 C7 C8 C14 C13 -111.384 20.000 1
CPB var_4 C8 C14 C15 C16 180.000 20.000 3
CPB var_5 C14 C15 C16 N1 -60.000 20.000 3
CPB var_6 C8 C14 C13 C12 180.000 20.000 3
CPB var_7 C14 C13 O3 HO3 179.922 20.000 1
CPB var_8 C14 C13 C12 N1 60.000 20.000 3
CPB var_9 C13 C12 N1 C1 180.000 20.000 1
CPB var_10 C12 N1 C16 C15 60.000 20.000 1
CPB var_11 C12 N1 C1 H11 -179.319 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
CPB chir_01 N1 C1 C16 C12 negativ
CPB chir_02 C14 C15 C13 C8 negativ
CPB chir_03 C13 C14 C12 O3 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
CPB plan-1 C8 0.020
CPB plan-1 C14 0.020
CPB plan-1 C9 0.020
CPB plan-1 C7 0.020
CPB plan-1 C5 0.020
CPB plan-1 C6 0.020
CPB plan-1 O1 0.020
CPB plan-1 C10 0.020
CPB plan-1 C2 0.020
CPB plan-1 C3 0.020
CPB plan-1 C4 0.020
CPB plan-1 C21 0.020
CPB plan-1 H31 0.020
CPB plan-1 O4 0.020
CPB plan-1 O5 0.020
CPB plan-1 H61 0.020
CPB plan-1 O7 0.020
CPB plan-2 C21 0.020
CPB plan-2 C2 0.020
CPB plan-2 C22 0.020
CPB plan-2 C26 0.020
CPB plan-2 C23 0.020
CPB plan-2 C24 0.020
CPB plan-2 C25 0.020
CPB plan-2 CL1 0.020
CPB plan-2 H231 0.020
CPB plan-2 H241 0.020
CPB plan-2 H251 0.020
CPB plan-2 H261 0.020
# ------------------------------------------------------
|
