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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
246 246 '1-benzyl-3-(2-chloropyridin-4-yl)ure' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_246
#
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
246 O1 O O 0.000 0.000 0.000 0.000
246 C1 C C 0.000 -0.860 0.491 0.706
246 N3 N NH1 0.000 -2.129 0.046 0.629
246 HN3 H H 0.000 -2.830 0.406 1.261
246 C3 C CR6 0.000 -2.476 -0.912 -0.325
246 C8 C CR16 0.000 -1.580 -1.916 -0.689
246 H8 H H 0.000 -0.597 -1.965 -0.237
246 C7 C CR16 0.000 -1.961 -2.848 -1.632
246 H7 H H 0.000 -1.274 -3.636 -1.914
246 N6 N NRD6 0.000 -3.154 -2.790 -2.195
246 C5 C CR6 0.000 -4.029 -1.852 -1.882
246 C4 C CR16 0.000 -3.725 -0.887 -0.942
246 H4 H H 0.000 -4.447 -0.120 -0.689
246 CL5 CL CL 0.000 -5.581 -1.833 -2.660
246 N2 N NH1 0.000 -0.544 1.482 1.562
246 HN2 H H 0.000 -1.259 1.892 2.146
246 C9 C CH2 0.000 0.836 1.966 1.646
246 H91 H H 0.000 1.147 2.348 0.672
246 H92 H H 0.000 1.492 1.144 1.940
246 C10 C CR6 0.000 0.921 3.069 2.670
246 C15 C CR16 0.000 1.191 2.765 3.992
246 H15 H H 0.000 1.339 1.735 4.292
246 C14 C CR16 0.000 1.273 3.777 4.930
246 H14 H H 0.000 1.492 3.540 5.964
246 C13 C CR16 0.000 1.076 5.091 4.548
246 H13 H H 0.000 1.137 5.884 5.284
246 C12 C CR16 0.000 0.800 5.393 3.228
246 H12 H H 0.000 0.644 6.423 2.929
246 C11 C CR16 0.000 0.722 4.382 2.289
246 H11 H H 0.000 0.506 4.619 1.254
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
246 O1 n/a C1 START
246 C1 O1 N2 .
246 N3 C1 C3 .
246 HN3 N3 . .
246 C3 N3 C8 .
246 C8 C3 C7 .
246 H8 C8 . .
246 C7 C8 N6 .
246 H7 C7 . .
246 N6 C7 C5 .
246 C5 N6 CL5 .
246 C4 C5 H4 .
246 H4 C4 . .
246 CL5 C5 . .
246 N2 C1 C9 .
246 HN2 N2 . .
246 C9 N2 C10 .
246 H91 C9 . .
246 H92 C9 . .
246 C10 C9 C15 .
246 C15 C10 C14 .
246 H15 C15 . .
246 C14 C15 C13 .
246 H14 C14 . .
246 C13 C14 C12 .
246 H13 C13 . .
246 C12 C13 C11 .
246 H12 C12 . .
246 C11 C12 H11 .
246 H11 C11 . END
246 C3 C4 . ADD
246 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
246 CL5 C5 single 1.795 0.020
246 C4 C5 double 1.390 0.020
246 C5 N6 single 1.350 0.020
246 C3 C4 single 1.390 0.020
246 N6 C7 double 1.337 0.020
246 C1 O1 double 1.220 0.020
246 C11 C12 double 1.390 0.020
246 C10 C11 single 1.390 0.020
246 C12 C13 single 1.390 0.020
246 C3 N3 single 1.350 0.020
246 C8 C3 double 1.390 0.020
246 C7 C8 single 1.390 0.020
246 N3 C1 single 1.330 0.020
246 N2 C1 single 1.330 0.020
246 C10 C9 single 1.511 0.020
246 C9 N2 single 1.450 0.020
246 C15 C10 double 1.390 0.020
246 C13 C14 double 1.390 0.020
246 C14 C15 single 1.390 0.020
246 HN2 N2 single 1.010 0.020
246 HN3 N3 single 1.010 0.020
246 H4 C4 single 1.083 0.020
246 H7 C7 single 1.083 0.020
246 H8 C8 single 1.083 0.020
246 H91 C9 single 1.092 0.020
246 H92 C9 single 1.092 0.020
246 H11 C11 single 1.083 0.020
246 H12 C12 single 1.083 0.020
246 H13 C13 single 1.083 0.020
246 H14 C14 single 1.083 0.020
246 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
246 O1 C1 N3 123.000 3.000
246 O1 C1 N2 123.000 3.000
246 N3 C1 N2 120.000 3.000
246 C1 N3 HN3 120.000 3.000
246 C1 N3 C3 120.000 3.000
246 HN3 N3 C3 120.000 3.000
246 N3 C3 C8 120.000 3.000
246 N3 C3 C4 120.000 3.000
246 C8 C3 C4 120.000 3.000
246 C3 C8 H8 120.000 3.000
246 C3 C8 C7 120.000 3.000
246 H8 C8 C7 120.000 3.000
246 C8 C7 H7 120.000 3.000
246 C8 C7 N6 120.000 3.000
246 H7 C7 N6 120.000 3.000
246 C7 N6 C5 120.000 3.000
246 N6 C5 C4 120.000 3.000
246 N6 C5 CL5 120.000 3.000
246 C4 C5 CL5 120.000 3.000
246 C5 C4 H4 120.000 3.000
246 C5 C4 C3 120.000 3.000
246 H4 C4 C3 120.000 3.000
246 C1 N2 HN2 120.000 3.000
246 C1 N2 C9 121.500 3.000
246 HN2 N2 C9 118.500 3.000
246 N2 C9 H91 109.470 3.000
246 N2 C9 H92 109.470 3.000
246 N2 C9 C10 109.500 3.000
246 H91 C9 H92 107.900 3.000
246 H91 C9 C10 109.470 3.000
246 H92 C9 C10 109.470 3.000
246 C9 C10 C15 120.000 3.000
246 C9 C10 C11 120.000 3.000
246 C15 C10 C11 120.000 3.000
246 C10 C15 H15 120.000 3.000
246 C10 C15 C14 120.000 3.000
246 H15 C15 C14 120.000 3.000
246 C15 C14 H14 120.000 3.000
246 C15 C14 C13 120.000 3.000
246 H14 C14 C13 120.000 3.000
246 C14 C13 H13 120.000 3.000
246 C14 C13 C12 120.000 3.000
246 H13 C13 C12 120.000 3.000
246 C13 C12 H12 120.000 3.000
246 C13 C12 C11 120.000 3.000
246 H12 C12 C11 120.000 3.000
246 C12 C11 H11 120.000 3.000
246 C12 C11 C10 120.000 3.000
246 H11 C11 C10 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
246 CONST_1 O1 C1 N3 C3 0.000 0.000 0
246 var_1 C1 N3 C3 C8 34.944 20.000 1
246 CONST_2 N3 C3 C4 C5 180.000 0.000 0
246 CONST_3 N3 C3 C8 C7 180.000 0.000 0
246 CONST_4 C3 C8 C7 N6 0.000 0.000 0
246 CONST_5 C8 C7 N6 C5 0.000 0.000 0
246 CONST_6 C7 N6 C5 CL5 180.000 0.000 0
246 CONST_7 N6 C5 C4 C3 0.000 0.000 0
246 CONST_8 O1 C1 N2 C9 0.000 0.000 0
246 var_2 C1 N2 C9 C10 179.973 20.000 3
246 var_3 N2 C9 C10 C15 89.996 20.000 2
246 CONST_9 C9 C10 C11 C12 180.000 0.000 0
246 CONST_10 C9 C10 C15 C14 180.000 0.000 0
246 CONST_11 C10 C15 C14 C13 0.000 0.000 0
246 CONST_12 C15 C14 C13 C12 0.000 0.000 0
246 CONST_13 C14 C13 C12 C11 0.000 0.000 0
246 CONST_14 C13 C12 C11 C10 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
246 plan-1 C1 0.020
246 plan-1 O1 0.020
246 plan-1 N2 0.020
246 plan-1 N3 0.020
246 plan-1 HN2 0.020
246 plan-1 HN3 0.020
246 plan-2 N2 0.020
246 plan-2 C1 0.020
246 plan-2 C9 0.020
246 plan-2 HN2 0.020
246 plan-3 C3 0.020
246 plan-3 N3 0.020
246 plan-3 C4 0.020
246 plan-3 C8 0.020
246 plan-3 C5 0.020
246 plan-3 N6 0.020
246 plan-3 C7 0.020
246 plan-3 H4 0.020
246 plan-3 CL5 0.020
246 plan-3 H7 0.020
246 plan-3 H8 0.020
246 plan-3 HN3 0.020
246 plan-4 N3 0.020
246 plan-4 C1 0.020
246 plan-4 C3 0.020
246 plan-4 HN3 0.020
246 plan-5 C10 0.020
246 plan-5 C9 0.020
246 plan-5 C11 0.020
246 plan-5 C15 0.020
246 plan-5 C12 0.020
246 plan-5 C13 0.020
246 plan-5 C14 0.020
246 plan-5 H11 0.020
246 plan-5 H12 0.020
246 plan-5 H13 0.020
246 plan-5 H14 0.020
246 plan-5 H15 0.020
# ------------------------------------------------------
|
