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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
PDR PDR '3-(4-chloro-1H-pyrrolo[2,3-b]pyridin' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDR
#
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
PDR CL CL CL 0.000 0.000 0.000 0.000
PDR C18 C CR6 0.000 -1.257 1.002 -0.656
PDR C15 C CR16 0.000 -0.963 2.220 -1.243
PDR H15 H H 0.000 0.062 2.563 -1.307
PDR C16 C CR16 0.000 -1.993 2.998 -1.748
PDR H16 H H 0.000 -1.761 3.955 -2.198
PDR N17 N NRD6 0.000 -3.248 2.601 -1.694
PDR C11 C CR56 0.000 -3.590 1.442 -1.148
PDR C10 C CR56 0.000 -2.597 0.603 -0.606
PDR C14 C CR15 0.000 -3.288 -0.577 -0.090
PDR H14 H H 0.000 -2.833 -1.431 0.396
PDR C13 C CR5 0.000 -4.610 -0.397 -0.337
PDR N12 N NR15 0.000 -4.799 0.810 -0.970
PDR HN12 H H 0.000 -5.720 1.189 -1.270
PDR C7 C CR5 0.000 -5.682 -1.349 0.020
PDR C8 C CR15 0.000 -5.627 -2.703 -0.078
PDR H8 H H 0.000 -4.775 -3.270 -0.433
PDR N9 N NR5 0.000 -6.810 -3.241 0.338
PDR C20 C CH3 0.000 -7.115 -4.674 0.371
PDR H20B H H 0.000 -6.222 -5.216 0.528
PDR H20A H H 0.000 -7.794 -4.867 1.158
PDR H20 H H 0.000 -7.548 -4.959 -0.551
PDR C2 C CR56 0.000 -7.673 -2.241 0.732
PDR C1 C CR56 0.000 -7.014 -1.015 0.551
PDR N6 N NRD6 0.000 -7.618 0.131 0.853
PDR C5 C CR6 0.000 -8.847 0.156 1.330
PDR O21 O O2 0.000 -9.426 1.348 1.625
PDR C22 C CH3 0.000 -8.645 2.522 1.394
PDR H22B H H 0.000 -8.386 2.578 0.368
PDR H22A H H 0.000 -9.207 3.379 1.662
PDR H22 H H 0.000 -7.763 2.482 1.978
PDR C4 C CR6 0.000 -9.563 -1.027 1.537
PDR C3 C CR16 0.000 -8.973 -2.242 1.236
PDR H3 H H 0.000 -9.507 -3.172 1.388
PDR O23 O O2 0.000 -10.830 -0.983 2.030
PDR C24 C CH3 0.000 -11.498 -2.233 2.213
PDR H24B H H 0.000 -11.571 -2.735 1.284
PDR H24A H H 0.000 -10.949 -2.830 2.894
PDR H24 H H 0.000 -12.469 -2.061 2.599
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
PDR CL n/a C18 START
PDR C18 CL C10 .
PDR C15 C18 C16 .
PDR H15 C15 . .
PDR C16 C15 N17 .
PDR H16 C16 . .
PDR N17 C16 C11 .
PDR C11 N17 . .
PDR C10 C18 C14 .
PDR C14 C10 C13 .
PDR H14 C14 . .
PDR C13 C14 C7 .
PDR N12 C13 HN12 .
PDR HN12 N12 . .
PDR C7 C13 C1 .
PDR C8 C7 N9 .
PDR H8 C8 . .
PDR N9 C8 C2 .
PDR C20 N9 H20 .
PDR H20B C20 . .
PDR H20A C20 . .
PDR H20 C20 . .
PDR C2 N9 . .
PDR C1 C7 N6 .
PDR N6 C1 C5 .
PDR C5 N6 C4 .
PDR O21 C5 C22 .
PDR C22 O21 H22 .
PDR H22B C22 . .
PDR H22A C22 . .
PDR H22 C22 . .
PDR C4 C5 O23 .
PDR C3 C4 H3 .
PDR H3 C3 . .
PDR O23 C4 C24 .
PDR C24 O23 H24 .
PDR H24B C24 . .
PDR H24A C24 . .
PDR H24 C24 . END
PDR C1 C2 . ADD
PDR C2 C3 . ADD
PDR C10 C11 . ADD
PDR C11 N12 . 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
PDR C18 CL single 1.795 0.020
PDR C1 C2 double 1.490 0.020
PDR N6 C1 single 1.355 0.020
PDR C1 C7 single 1.490 0.020
PDR C2 C3 single 1.390 0.020
PDR C2 N9 single 1.337 0.020
PDR C3 C4 double 1.390 0.020
PDR C4 C5 single 1.487 0.020
PDR O23 C4 single 1.370 0.020
PDR C5 N6 double 1.350 0.020
PDR O21 C5 single 1.370 0.020
PDR C8 C7 double 1.387 0.020
PDR C7 C13 single 1.490 0.020
PDR N9 C8 single 1.337 0.020
PDR C20 N9 single 1.485 0.020
PDR C10 C11 double 1.490 0.020
PDR C14 C10 single 1.440 0.020
PDR C10 C18 single 1.490 0.020
PDR C11 N12 single 1.340 0.020
PDR C11 N17 single 1.355 0.020
PDR N12 C13 single 1.340 0.020
PDR C13 C14 double 1.387 0.020
PDR C16 C15 single 1.390 0.020
PDR C15 C18 double 1.390 0.020
PDR N17 C16 double 1.337 0.020
PDR C22 O21 single 1.426 0.020
PDR C24 O23 single 1.426 0.020
PDR H3 C3 single 1.083 0.020
PDR H8 C8 single 1.083 0.020
PDR HN12 N12 single 1.040 0.020
PDR H14 C14 single 1.083 0.020
PDR H15 C15 single 1.083 0.020
PDR H16 C16 single 1.083 0.020
PDR H20 C20 single 1.059 0.020
PDR H20A C20 single 1.059 0.020
PDR H20B C20 single 1.059 0.020
PDR H22 C22 single 1.059 0.020
PDR H22A C22 single 1.059 0.020
PDR H22B C22 single 1.059 0.020
PDR H24 C24 single 1.059 0.020
PDR H24A C24 single 1.059 0.020
PDR H24B C24 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
PDR CL C18 C15 120.000 3.000
PDR CL C18 C10 120.000 3.000
PDR C15 C18 C10 120.000 3.000
PDR C18 C15 H15 120.000 3.000
PDR C18 C15 C16 120.000 3.000
PDR H15 C15 C16 120.000 3.000
PDR C15 C16 H16 120.000 3.000
PDR C15 C16 N17 120.000 3.000
PDR H16 C16 N17 120.000 3.000
PDR C16 N17 C11 120.000 3.000
PDR N17 C11 C10 120.000 3.000
PDR N17 C11 N12 132.000 3.000
PDR C10 C11 N12 108.000 3.000
PDR C18 C10 C14 132.000 3.000
PDR C18 C10 C11 120.000 3.000
PDR C14 C10 C11 120.000 3.000
PDR C10 C14 H14 108.000 3.000
PDR C10 C14 C13 108.000 3.000
PDR H14 C14 C13 126.000 3.000
PDR C14 C13 N12 108.000 3.000
PDR C14 C13 C7 108.000 3.000
PDR N12 C13 C7 108.000 3.000
PDR C13 N12 HN12 126.000 3.000
PDR C13 N12 C11 108.000 3.000
PDR HN12 N12 C11 126.000 3.000
PDR C13 C7 C8 108.000 3.000
PDR C13 C7 C1 108.000 3.000
PDR C8 C7 C1 108.000 3.000
PDR C7 C8 H8 126.000 3.000
PDR C7 C8 N9 108.000 3.000
PDR H8 C8 N9 126.000 3.000
PDR C8 N9 C20 126.000 3.000
PDR C8 N9 C2 108.000 3.000
PDR C20 N9 C2 126.000 3.000
PDR N9 C20 H20B 109.470 3.000
PDR N9 C20 H20A 109.470 3.000
PDR N9 C20 H20 109.470 3.000
PDR H20B C20 H20A 109.470 3.000
PDR H20B C20 H20 109.470 3.000
PDR H20A C20 H20 109.470 3.000
PDR N9 C2 C1 108.000 3.000
PDR N9 C2 C3 132.000 3.000
PDR C1 C2 C3 120.000 3.000
PDR C7 C1 N6 120.000 3.000
PDR C7 C1 C2 108.000 3.000
PDR N6 C1 C2 120.000 3.000
PDR C1 N6 C5 120.000 3.000
PDR N6 C5 O21 120.000 3.000
PDR N6 C5 C4 120.000 3.000
PDR O21 C5 C4 120.000 3.000
PDR C5 O21 C22 120.000 3.000
PDR O21 C22 H22B 109.470 3.000
PDR O21 C22 H22A 109.470 3.000
PDR O21 C22 H22 109.470 3.000
PDR H22B C22 H22A 109.470 3.000
PDR H22B C22 H22 109.470 3.000
PDR H22A C22 H22 109.470 3.000
PDR C5 C4 C3 120.000 3.000
PDR C5 C4 O23 120.000 3.000
PDR C3 C4 O23 120.000 3.000
PDR C4 C3 H3 120.000 3.000
PDR C4 C3 C2 120.000 3.000
PDR H3 C3 C2 120.000 3.000
PDR C4 O23 C24 120.000 3.000
PDR O23 C24 H24B 109.470 3.000
PDR O23 C24 H24A 109.470 3.000
PDR O23 C24 H24 109.470 3.000
PDR H24B C24 H24A 109.470 3.000
PDR H24B C24 H24 109.470 3.000
PDR H24A C24 H24 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
PDR CONST_1 CL C18 C15 C16 180.000 0.000 0
PDR CONST_2 C18 C15 C16 N17 0.000 0.000 0
PDR CONST_3 C15 C16 N17 C11 0.000 0.000 0
PDR CONST_4 C16 N17 C11 C10 0.000 0.000 0
PDR CONST_5 N17 C11 N12 C13 180.000 0.000 0
PDR CONST_6 CL C18 C10 C14 0.000 0.000 0
PDR CONST_7 C18 C10 C11 N17 0.000 0.000 0
PDR CONST_8 C18 C10 C14 C13 180.000 0.000 0
PDR CONST_9 C10 C14 C13 C7 180.000 0.000 0
PDR CONST_10 C14 C13 N12 C11 0.000 0.000 0
PDR CONST_11 C14 C13 C7 C1 180.000 0.000 0
PDR CONST_12 C13 C7 C8 N9 180.000 0.000 0
PDR CONST_13 C7 C8 N9 C2 0.000 0.000 0
PDR var_1 C8 N9 C20 H20 -90.487 20.000 1
PDR CONST_14 C8 N9 C2 C1 0.000 0.000 0
PDR CONST_15 N9 C2 C3 C4 180.000 0.000 0
PDR CONST_16 C13 C7 C1 N6 0.000 0.000 0
PDR CONST_17 C7 C1 C2 N9 0.000 0.000 0
PDR CONST_18 C7 C1 N6 C5 180.000 0.000 0
PDR CONST_19 C1 N6 C5 C4 0.000 0.000 0
PDR var_2 N6 C5 O21 C22 -0.033 20.000 1
PDR var_3 C5 O21 C22 H22 -59.969 20.000 1
PDR CONST_20 N6 C5 C4 O23 180.000 0.000 0
PDR CONST_21 C5 C4 C3 C2 0.000 0.000 0
PDR var_4 C5 C4 O23 C24 179.997 20.000 1
PDR var_5 C4 O23 C24 H24 -179.977 20.000 1
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
PDR plan-1 C1 0.020
PDR plan-1 C2 0.020
PDR plan-1 N6 0.020
PDR plan-1 C7 0.020
PDR plan-1 C8 0.020
PDR plan-1 N9 0.020
PDR plan-1 C3 0.020
PDR plan-1 C4 0.020
PDR plan-1 H3 0.020
PDR plan-1 C5 0.020
PDR plan-1 O23 0.020
PDR plan-1 O21 0.020
PDR plan-1 C13 0.020
PDR plan-1 H8 0.020
PDR plan-1 C20 0.020
PDR plan-2 C10 0.020
PDR plan-2 C11 0.020
PDR plan-2 C14 0.020
PDR plan-2 C18 0.020
PDR plan-2 C15 0.020
PDR plan-2 C16 0.020
PDR plan-2 N17 0.020
PDR plan-2 N12 0.020
PDR plan-2 C13 0.020
PDR plan-2 HN12 0.020
PDR plan-2 C7 0.020
PDR plan-2 H14 0.020
PDR plan-2 H15 0.020
PDR plan-2 H16 0.020
PDR plan-2 CL 0.020
# ------------------------------------------------------
|
