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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
PRB PRB '13-ACETYLPHORBOL ' non-polymer 59 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRB
#
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
PRB OA2 O O -0.500 0.000 0.000 0.000
PRB CA1 C C 0.000 -0.398 0.626 -1.007
PRB CA2 C CH3 0.000 0.573 1.448 -1.815
PRB HA23 H H 0.000 0.601 1.085 -2.811
PRB HA22 H H 0.000 0.263 2.461 -1.819
PRB HA21 H H 0.000 1.539 1.377 -1.387
PRB OA1 O O2 -0.500 -1.603 0.572 -1.341
PRB C13 C CT 0.000 -2.629 -0.226 -0.582
PRB C15 C CT 0.000 -3.220 -1.418 -1.316
PRB C16 C CH3 0.000 -2.723 -1.656 -2.753
PRB H163 H H 0.000 -2.941 -0.808 -3.350
PRB H162 H H 0.000 -1.676 -1.820 -2.745
PRB H161 H H 0.000 -3.208 -2.506 -3.162
PRB C17 C CH3 0.000 -3.503 -2.697 -0.533
PRB H173 H H 0.000 -2.607 -3.046 -0.090
PRB H172 H H 0.000 -4.216 -2.497 0.225
PRB H171 H H 0.000 -3.884 -3.437 -1.189
PRB C14 C CH1 0.000 -4.074 -0.171 -1.079
PRB H14 H H 0.000 -4.258 0.462 -1.958
PRB C8 C CH1 0.000 -5.184 -0.213 -0.046
PRB H8 H H 0.000 -5.389 -1.269 0.181
PRB C7 C C1 0.000 -6.454 0.403 -0.525
PRB H7 H H 0.000 -6.411 1.065 -1.374
PRB C6 C C 0.000 -7.602 0.187 0.023
PRB C20 C CH2 0.000 -8.801 0.868 -0.580
PRB H201 H H 0.000 -9.268 1.511 0.169
PRB H202 H H 0.000 -9.519 0.114 -0.909
PRB O20 O OH1 0.000 -8.389 1.657 -1.697
PRB HO20 H H 0.000 -9.159 2.094 -2.084
PRB C5 C CH2 0.000 -7.828 -0.673 1.212
PRB H52 H H 0.000 -7.833 -1.705 0.855
PRB H51 H H 0.000 -8.816 -0.418 1.599
PRB C12 C CH1 0.000 -2.332 -0.237 0.897
PRB H12 H H 0.000 -1.848 0.717 1.147
PRB O12 O OH1 0.000 -1.407 -1.285 1.199
PRB HO12 H H 0.000 -1.142 -1.223 2.127
PRB C11 C CH1 0.000 -3.564 -0.384 1.799
PRB H11 H H 0.000 -3.872 -1.438 1.818
PRB C18 C CH3 0.000 -3.151 0.044 3.210
PRB H183 H H 0.000 -2.864 1.064 3.201
PRB H182 H H 0.000 -3.968 -0.086 3.873
PRB H181 H H 0.000 -2.336 -0.549 3.536
PRB C9 C CT 0.000 -4.702 0.457 1.249
PRB O9 O OH1 0.000 -4.178 1.743 0.885
PRB HO9 H H 0.000 -3.923 2.226 1.683
PRB C10 C CH1 0.000 -5.897 0.678 2.123
PRB H10 H H 0.000 -6.505 1.421 1.589
PRB C1 C C1 0.000 -5.699 1.251 3.491
PRB H1 H H 0.000 -4.963 1.992 3.756
PRB C4 C CT 0.000 -6.809 -0.525 2.300
PRB O4 O OH1 0.000 -6.028 -1.720 2.349
PRB HO4 H H 0.000 -6.606 -2.475 2.523
PRB C3 C C 0.000 -7.412 -0.311 3.672
PRB O3 O O 0.000 -8.388 -0.869 4.134
PRB C2 C C 0.000 -6.579 0.701 4.334
PRB C19 C CH3 0.000 -6.684 1.060 5.794
PRB H193 H H 0.000 -5.764 0.854 6.278
PRB H192 H H 0.000 -6.909 2.091 5.891
PRB H191 H H 0.000 -7.454 0.489 6.246
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
PRB OA2 n/a CA1 START
PRB CA1 OA2 OA1 .
PRB CA2 CA1 HA21 .
PRB HA23 CA2 . .
PRB HA22 CA2 . .
PRB HA21 CA2 . .
PRB OA1 CA1 C13 .
PRB C13 OA1 C12 .
PRB C15 C13 C14 .
PRB C16 C15 H161 .
PRB H163 C16 . .
PRB H162 C16 . .
PRB H161 C16 . .
PRB C17 C15 H171 .
PRB H173 C17 . .
PRB H172 C17 . .
PRB H171 C17 . .
PRB C14 C15 C8 .
PRB H14 C14 . .
PRB C8 C14 C7 .
PRB H8 C8 . .
PRB C7 C8 C6 .
PRB H7 C7 . .
PRB C6 C7 C5 .
PRB C20 C6 O20 .
PRB H201 C20 . .
PRB H202 C20 . .
PRB O20 C20 HO20 .
PRB HO20 O20 . .
PRB C5 C6 H51 .
PRB H52 C5 . .
PRB H51 C5 . .
PRB C12 C13 C11 .
PRB H12 C12 . .
PRB O12 C12 HO12 .
PRB HO12 O12 . .
PRB C11 C12 C9 .
PRB H11 C11 . .
PRB C18 C11 H181 .
PRB H183 C18 . .
PRB H182 C18 . .
PRB H181 C18 . .
PRB C9 C11 C10 .
PRB O9 C9 HO9 .
PRB HO9 O9 . .
PRB C10 C9 C4 .
PRB H10 C10 . .
PRB C1 C10 H1 .
PRB H1 C1 . .
PRB C4 C10 C3 .
PRB O4 C4 HO4 .
PRB HO4 O4 . .
PRB C3 C4 C2 .
PRB O3 C3 . .
PRB C2 C3 C19 .
PRB C19 C2 H191 .
PRB H193 C19 . .
PRB H192 C19 . .
PRB H191 C19 . END
PRB C1 C2 . ADD
PRB C4 C5 . ADD
PRB C8 C9 . ADD
PRB C13 C14 . 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
PRB C1 C2 double 1.340 0.020
PRB C1 C10 single 1.510 0.020
PRB H1 C1 single 1.077 0.020
PRB C2 C3 single 1.460 0.020
PRB C19 C2 single 1.500 0.020
PRB O3 C3 double 1.220 0.020
PRB C3 C4 single 1.507 0.020
PRB O4 C4 single 1.432 0.020
PRB C4 C5 single 1.524 0.020
PRB C4 C10 single 1.524 0.020
PRB HO4 O4 single 0.967 0.020
PRB C5 C6 single 1.510 0.020
PRB H51 C5 single 1.092 0.020
PRB H52 C5 single 1.092 0.020
PRB C6 C7 double 1.340 0.020
PRB C20 C6 single 1.510 0.020
PRB C7 C8 single 1.510 0.020
PRB H7 C7 single 1.077 0.020
PRB C8 C9 single 1.524 0.020
PRB C8 C14 single 1.524 0.020
PRB H8 C8 single 1.099 0.020
PRB O9 C9 single 1.432 0.020
PRB C10 C9 single 1.524 0.020
PRB C9 C11 single 1.524 0.020
PRB HO9 O9 single 0.967 0.020
PRB H10 C10 single 1.099 0.020
PRB C11 C12 single 1.524 0.020
PRB C18 C11 single 1.524 0.020
PRB H11 C11 single 1.099 0.020
PRB O12 C12 single 1.432 0.020
PRB C12 C13 single 1.524 0.020
PRB H12 C12 single 1.099 0.020
PRB HO12 O12 single 0.967 0.020
PRB C13 C14 single 1.524 0.020
PRB C15 C13 single 1.524 0.020
PRB C13 OA1 single 1.426 0.020
PRB C14 C15 single 1.524 0.020
PRB H14 C14 single 1.099 0.020
PRB C16 C15 single 1.524 0.020
PRB C17 C15 single 1.524 0.020
PRB H161 C16 single 1.059 0.020
PRB H162 C16 single 1.059 0.020
PRB H163 C16 single 1.059 0.020
PRB H171 C17 single 1.059 0.020
PRB H172 C17 single 1.059 0.020
PRB H173 C17 single 1.059 0.020
PRB H181 C18 single 1.059 0.020
PRB H182 C18 single 1.059 0.020
PRB H183 C18 single 1.059 0.020
PRB H191 C19 single 1.059 0.020
PRB H192 C19 single 1.059 0.020
PRB H193 C19 single 1.059 0.020
PRB O20 C20 single 1.432 0.020
PRB H201 C20 single 1.092 0.020
PRB H202 C20 single 1.092 0.020
PRB HO20 O20 single 0.967 0.020
PRB OA1 CA1 deloc 1.454 0.020
PRB CA1 OA2 deloc 1.220 0.020
PRB CA2 CA1 single 1.500 0.020
PRB HA21 CA2 single 1.059 0.020
PRB HA22 CA2 single 1.059 0.020
PRB HA23 CA2 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
PRB OA2 CA1 CA2 123.000 3.000
PRB OA2 CA1 OA1 119.000 3.000
PRB CA2 CA1 OA1 120.000 3.000
PRB CA1 CA2 HA23 109.470 3.000
PRB CA1 CA2 HA22 109.470 3.000
PRB CA1 CA2 HA21 109.470 3.000
PRB HA23 CA2 HA22 109.470 3.000
PRB HA23 CA2 HA21 109.470 3.000
PRB HA22 CA2 HA21 109.470 3.000
PRB CA1 OA1 C13 120.000 3.000
PRB OA1 C13 C15 109.470 3.000
PRB OA1 C13 C12 109.470 3.000
PRB OA1 C13 C14 109.470 3.000
PRB C15 C13 C12 111.000 3.000
PRB C15 C13 C14 60.000 3.000
PRB C12 C13 C14 111.000 3.000
PRB C13 C15 C16 111.000 3.000
PRB C13 C15 C17 111.000 3.000
PRB C13 C15 C14 60.000 3.000
PRB C16 C15 C17 111.000 3.000
PRB C16 C15 C14 111.000 3.000
PRB C17 C15 C14 111.000 3.000
PRB C15 C16 H163 109.470 3.000
PRB C15 C16 H162 109.470 3.000
PRB C15 C16 H161 109.470 3.000
PRB H163 C16 H162 109.470 3.000
PRB H163 C16 H161 109.470 3.000
PRB H162 C16 H161 109.470 3.000
PRB C15 C17 H173 109.470 3.000
PRB C15 C17 H172 109.470 3.000
PRB C15 C17 H171 109.470 3.000
PRB H173 C17 H172 109.470 3.000
PRB H173 C17 H171 109.470 3.000
PRB H172 C17 H171 109.470 3.000
PRB C15 C14 H14 108.340 3.000
PRB C15 C14 C8 111.000 3.000
PRB C15 C14 C13 60.000 3.000
PRB H14 C14 C8 108.340 3.000
PRB H14 C14 C13 108.340 3.000
PRB C8 C14 C13 111.000 3.000
PRB C14 C8 H8 108.340 3.000
PRB C14 C8 C7 109.470 3.000
PRB C14 C8 C9 111.000 3.000
PRB H8 C8 C7 108.810 3.000
PRB H8 C8 C9 108.340 3.000
PRB C7 C8 C9 109.470 3.000
PRB C8 C7 H7 120.000 3.000
PRB C8 C7 C6 120.500 3.000
PRB H7 C7 C6 120.000 3.000
PRB C7 C6 C20 120.000 3.000
PRB C7 C6 C5 120.000 3.000
PRB C20 C6 C5 120.000 3.000
PRB C6 C20 H201 109.470 3.000
PRB C6 C20 H202 109.470 3.000
PRB C6 C20 O20 109.500 3.000
PRB H201 C20 H202 107.900 3.000
PRB H201 C20 O20 109.470 3.000
PRB H202 C20 O20 109.470 3.000
PRB C20 O20 HO20 109.470 3.000
PRB C6 C5 H52 109.470 3.000
PRB C6 C5 H51 109.470 3.000
PRB C6 C5 C4 109.470 3.000
PRB H52 C5 H51 107.900 3.000
PRB H52 C5 C4 109.470 3.000
PRB H51 C5 C4 109.470 3.000
PRB C13 C12 H12 108.340 3.000
PRB C13 C12 O12 109.470 3.000
PRB C13 C12 C11 111.000 3.000
PRB H12 C12 O12 109.470 3.000
PRB H12 C12 C11 108.340 3.000
PRB O12 C12 C11 109.470 3.000
PRB C12 O12 HO12 109.470 3.000
PRB C12 C11 H11 108.340 3.000
PRB C12 C11 C18 111.000 3.000
PRB C12 C11 C9 111.000 3.000
PRB H11 C11 C18 108.340 3.000
PRB H11 C11 C9 108.340 3.000
PRB C18 C11 C9 111.000 3.000
PRB C11 C18 H183 109.470 3.000
PRB C11 C18 H182 109.470 3.000
PRB C11 C18 H181 109.470 3.000
PRB H183 C18 H182 109.470 3.000
PRB H183 C18 H181 109.470 3.000
PRB H182 C18 H181 109.470 3.000
PRB C11 C9 O9 109.470 3.000
PRB C11 C9 C10 111.000 3.000
PRB C11 C9 C8 111.000 3.000
PRB O9 C9 C10 109.470 3.000
PRB O9 C9 C8 109.470 3.000
PRB C10 C9 C8 111.000 3.000
PRB C9 O9 HO9 109.470 3.000
PRB C9 C10 H10 108.340 3.000
PRB C9 C10 C1 109.470 3.000
PRB C9 C10 C4 109.500 3.000
PRB H10 C10 C1 108.810 3.000
PRB H10 C10 C4 108.340 3.000
PRB C1 C10 C4 109.470 3.000
PRB C10 C1 H1 120.000 3.000
PRB C10 C1 C2 120.500 3.000
PRB H1 C1 C2 120.000 3.000
PRB C10 C4 O4 109.470 3.000
PRB C10 C4 C3 109.470 3.000
PRB C10 C4 C5 111.000 3.000
PRB O4 C4 C3 109.470 3.000
PRB O4 C4 C5 109.470 3.000
PRB C3 C4 C5 109.470 3.000
PRB C4 O4 HO4 109.470 3.000
PRB C4 C3 O3 120.500 3.000
PRB C4 C3 C2 120.000 3.000
PRB O3 C3 C2 120.500 3.000
PRB C3 C2 C19 120.000 3.000
PRB C3 C2 C1 120.000 3.000
PRB C19 C2 C1 120.000 3.000
PRB C2 C19 H193 109.470 3.000
PRB C2 C19 H192 109.470 3.000
PRB C2 C19 H191 109.470 3.000
PRB H193 C19 H192 109.470 3.000
PRB H193 C19 H191 109.470 3.000
PRB H192 C19 H191 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
PRB var_1 OA2 CA1 CA2 HA21 0.073 20.000 1
PRB var_2 OA2 CA1 OA1 C13 -0.075 20.000 1
PRB var_3 CA1 OA1 C13 C12 33.782 20.000 1
PRB var_4 OA1 C13 C14 C15 120.000 20.000 1
PRB var_5 OA1 C13 C15 C14 -108.264 20.000 1
PRB var_6 C13 C15 C16 H161 -179.622 20.000 1
PRB var_7 C13 C15 C17 H171 -178.356 20.000 1
PRB var_8 C13 C15 C14 C8 -107.056 20.000 1
PRB var_9 C15 C14 C8 C7 -150.000 20.000 3
PRB var_10 C14 C8 C9 C11 -60.000 20.000 1
PRB var_11 C14 C8 C7 C6 161.669 20.000 1
PRB CONST_1 C8 C7 C6 C5 1.283 0.000 0
PRB var_12 C7 C6 C20 O20 0.000 20.000 3
PRB var_13 C6 C20 O20 HO20 -179.983 20.000 1
PRB var_14 C7 C6 C5 C4 41.837 20.000 3
PRB var_15 OA1 C13 C12 C11 150.000 20.000 1
PRB var_16 C13 C12 O12 HO12 173.460 20.000 1
PRB var_17 C13 C12 C11 C9 -30.000 20.000 3
PRB var_18 C12 C11 C18 H181 -57.462 20.000 3
PRB var_19 C12 C11 C9 C10 180.000 20.000 1
PRB var_20 C11 C9 O9 HO9 -68.758 20.000 1
PRB var_21 C11 C9 C10 C4 -73.111 20.000 1
PRB var_22 C9 C10 C1 C2 -150.000 20.000 1
PRB var_23 C10 C1 C2 C3 0.000 20.000 1
PRB var_24 C9 C10 C4 C3 150.000 20.000 1
PRB var_25 C10 C4 C5 C6 12.082 20.000 1
PRB var_26 C10 C4 O4 HO4 176.068 20.000 1
PRB var_27 C10 C4 C3 C2 -30.000 20.000 1
PRB var_28 C4 C3 C2 C19 180.000 20.000 1
PRB var_29 C3 C2 C19 H191 -1.147 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
PRB chir_01 C4 C3 O4 C5 negativ
PRB chir_02 C8 C7 C9 C14 positiv
PRB chir_03 C9 C8 O9 C10 negativ
PRB chir_04 C10 C1 C4 C9 positiv
PRB chir_05 C11 C9 C12 C18 negativ
PRB chir_06 C12 C11 O12 C13 negativ
PRB chir_07 C13 C12 C14 C15 positiv
PRB chir_08 C14 C8 C13 C15 negativ
PRB chir_09 C15 C13 C14 C16 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
PRB plan-1 C1 0.020
PRB plan-1 C2 0.020
PRB plan-1 C10 0.020
PRB plan-1 H1 0.020
PRB plan-2 C2 0.020
PRB plan-2 C1 0.020
PRB plan-2 C3 0.020
PRB plan-2 C19 0.020
PRB plan-2 H1 0.020
PRB plan-3 C3 0.020
PRB plan-3 C2 0.020
PRB plan-3 O3 0.020
PRB plan-3 C4 0.020
PRB plan-4 C6 0.020
PRB plan-4 C5 0.020
PRB plan-4 C7 0.020
PRB plan-4 C20 0.020
PRB plan-4 C8 0.020
PRB plan-4 H7 0.020
PRB plan-5 CA1 0.020
PRB plan-5 OA1 0.020
PRB plan-5 OA2 0.020
PRB plan-5 CA2 0.020
# ------------------------------------------------------
|
