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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
245 245 '1-(2-chloropyridin-4-yl)-3-phenylure' non-polymer 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_245
#
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
245 O1 O O 0.000 0.000 0.000 0.000
245 C1 C C 0.000 -1.133 -0.270 0.351
245 N9 N NH1 0.000 -1.961 -0.920 -0.489
245 HN9 H H 0.000 -2.880 -1.200 -0.176
245 C10 C CR6 0.000 -1.551 -1.209 -1.794
245 C15 C CR16 0.000 -2.464 -1.160 -2.839
245 H15 H H 0.000 -3.498 -0.902 -2.643
245 C14 C CR16 0.000 -2.054 -1.439 -4.127
245 H14 H H 0.000 -2.765 -1.393 -4.943
245 C13 C CR16 0.000 -0.737 -1.779 -4.377
245 H13 H H 0.000 -0.419 -2.002 -5.388
245 C12 C CR16 0.000 0.174 -1.833 -3.339
245 H12 H H 0.000 1.205 -2.099 -3.538
245 C11 C CR16 0.000 -0.228 -1.549 -2.049
245 H11 H H 0.000 0.487 -1.592 -1.236
245 N2 N NH1 0.000 -1.560 0.086 1.579
245 HN2 H H 0.000 -2.476 -0.195 1.896
245 C3 C CR6 0.000 -0.735 0.843 2.412
245 C8 C CR16 0.000 -1.273 1.794 3.277
245 H8 H H 0.000 -2.342 1.962 3.312
245 C7 C CR6 0.000 -0.423 2.519 4.088
245 CL7 CL CL 0.000 -1.079 3.708 5.172
245 N6 N NRD6 0.000 0.883 2.327 4.044
245 C5 C CR16 0.000 1.430 1.440 3.234
245 H5 H H 0.000 2.505 1.314 3.227
245 C4 C CR16 0.000 0.649 0.672 2.396
245 H4 H H 0.000 1.104 -0.054 1.735
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
245 O1 n/a C1 START
245 C1 O1 N2 .
245 N9 C1 C10 .
245 HN9 N9 . .
245 C10 N9 C15 .
245 C15 C10 C14 .
245 H15 C15 . .
245 C14 C15 C13 .
245 H14 C14 . .
245 C13 C14 C12 .
245 H13 C13 . .
245 C12 C13 C11 .
245 H12 C12 . .
245 C11 C12 H11 .
245 H11 C11 . .
245 N2 C1 C3 .
245 HN2 N2 . .
245 C3 N2 C8 .
245 C8 C3 C7 .
245 H8 C8 . .
245 C7 C8 N6 .
245 CL7 C7 . .
245 N6 C7 C5 .
245 C5 N6 C4 .
245 H5 C5 . .
245 C4 C5 H4 .
245 H4 C4 . END
245 C3 C4 . ADD
245 C10 C11 . 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
245 CL7 C7 single 1.795 0.020
245 C11 C12 double 1.390 0.020
245 C12 C13 single 1.390 0.020
245 C7 C8 double 1.390 0.020
245 N6 C7 single 1.350 0.020
245 C10 C11 single 1.390 0.020
245 C13 C14 double 1.390 0.020
245 C1 O1 double 1.220 0.020
245 C8 C3 single 1.390 0.020
245 C5 N6 double 1.337 0.020
245 N9 C1 single 1.330 0.020
245 N2 C1 single 1.330 0.020
245 C10 N9 single 1.350 0.020
245 C15 C10 double 1.390 0.020
245 C3 N2 single 1.350 0.020
245 C3 C4 double 1.390 0.020
245 C4 C5 single 1.390 0.020
245 C14 C15 single 1.390 0.020
245 HN2 N2 single 1.010 0.020
245 H4 C4 single 1.083 0.020
245 H5 C5 single 1.083 0.020
245 H8 C8 single 1.083 0.020
245 HN9 N9 single 1.010 0.020
245 H11 C11 single 1.083 0.020
245 H12 C12 single 1.083 0.020
245 H13 C13 single 1.083 0.020
245 H14 C14 single 1.083 0.020
245 H15 C15 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
245 O1 C1 N9 123.000 3.000
245 O1 C1 N2 123.000 3.000
245 N9 C1 N2 120.000 3.000
245 C1 N9 HN9 120.000 3.000
245 C1 N9 C10 120.000 3.000
245 HN9 N9 C10 120.000 3.000
245 N9 C10 C15 120.000 3.000
245 N9 C10 C11 120.000 3.000
245 C15 C10 C11 120.000 3.000
245 C10 C15 H15 120.000 3.000
245 C10 C15 C14 120.000 3.000
245 H15 C15 C14 120.000 3.000
245 C15 C14 H14 120.000 3.000
245 C15 C14 C13 120.000 3.000
245 H14 C14 C13 120.000 3.000
245 C14 C13 H13 120.000 3.000
245 C14 C13 C12 120.000 3.000
245 H13 C13 C12 120.000 3.000
245 C13 C12 H12 120.000 3.000
245 C13 C12 C11 120.000 3.000
245 H12 C12 C11 120.000 3.000
245 C12 C11 H11 120.000 3.000
245 C12 C11 C10 120.000 3.000
245 H11 C11 C10 120.000 3.000
245 C1 N2 HN2 120.000 3.000
245 C1 N2 C3 120.000 3.000
245 HN2 N2 C3 120.000 3.000
245 N2 C3 C8 120.000 3.000
245 N2 C3 C4 120.000 3.000
245 C8 C3 C4 120.000 3.000
245 C3 C8 H8 120.000 3.000
245 C3 C8 C7 120.000 3.000
245 H8 C8 C7 120.000 3.000
245 C8 C7 CL7 120.000 3.000
245 C8 C7 N6 120.000 3.000
245 CL7 C7 N6 120.000 3.000
245 C7 N6 C5 120.000 3.000
245 N6 C5 H5 120.000 3.000
245 N6 C5 C4 120.000 3.000
245 H5 C5 C4 120.000 3.000
245 C5 C4 H4 120.000 3.000
245 C5 C4 C3 120.000 3.000
245 H4 C4 C3 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
245 CONST_1 O1 C1 N9 C10 0.000 0.000 0
245 var_1 C1 N9 C10 C15 -143.930 20.000 1
245 CONST_2 N9 C10 C11 C12 180.000 0.000 0
245 CONST_3 N9 C10 C15 C14 180.000 0.000 0
245 CONST_4 C10 C15 C14 C13 0.000 0.000 0
245 CONST_5 C15 C14 C13 C12 0.000 0.000 0
245 CONST_6 C14 C13 C12 C11 0.000 0.000 0
245 CONST_7 C13 C12 C11 C10 0.000 0.000 0
245 CONST_8 O1 C1 N2 C3 0.000 0.000 0
245 var_2 C1 N2 C3 C8 145.330 20.000 1
245 CONST_9 N2 C3 C4 C5 180.000 0.000 0
245 CONST_10 N2 C3 C8 C7 180.000 0.000 0
245 CONST_11 C3 C8 C7 N6 0.000 0.000 0
245 CONST_12 C8 C7 N6 C5 0.000 0.000 0
245 CONST_13 C7 N6 C5 C4 0.000 0.000 0
245 CONST_14 N6 C5 C4 C3 0.000 0.000 0
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
245 plan-1 C1 0.020
245 plan-1 O1 0.020
245 plan-1 N2 0.020
245 plan-1 N9 0.020
245 plan-1 HN2 0.020
245 plan-1 HN9 0.020
245 plan-2 N2 0.020
245 plan-2 C1 0.020
245 plan-2 C3 0.020
245 plan-2 HN2 0.020
245 plan-3 C3 0.020
245 plan-3 N2 0.020
245 plan-3 C4 0.020
245 plan-3 C8 0.020
245 plan-3 C5 0.020
245 plan-3 N6 0.020
245 plan-3 C7 0.020
245 plan-3 H4 0.020
245 plan-3 H5 0.020
245 plan-3 CL7 0.020
245 plan-3 H8 0.020
245 plan-3 HN2 0.020
245 plan-4 N9 0.020
245 plan-4 C1 0.020
245 plan-4 C10 0.020
245 plan-4 HN9 0.020
245 plan-5 C10 0.020
245 plan-5 N9 0.020
245 plan-5 C11 0.020
245 plan-5 C15 0.020
245 plan-5 C12 0.020
245 plan-5 C13 0.020
245 plan-5 C14 0.020
245 plan-5 H11 0.020
245 plan-5 H12 0.020
245 plan-5 H13 0.020
245 plan-5 H14 0.020
245 plan-5 H15 0.020
245 plan-5 HN9 0.020
# ------------------------------------------------------
|
