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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
24D 24D 'N-(2,4-dichlorobenzyl)-4-(pyrimidin-' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24D
#
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
24D CL24 CL CL 0.000 0.000 0.000 0.000
24D C23 C CR6 0.000 0.125 -0.252 -1.713
24D C25 C CR16 0.000 0.849 -1.324 -2.203
24D H25 H H 0.000 1.335 -2.007 -1.519
24D C2 C CR6 0.000 0.951 -1.522 -3.569
24D CL1 CL CL 0.000 1.865 -2.863 -4.186
24D C5 C CR6 0.000 -0.504 0.616 -2.588
24D C4 C CR16 0.000 -0.407 0.415 -3.952
24D H4 H H 0.000 -0.900 1.094 -4.636
24D C3 C CR16 0.000 0.321 -0.654 -4.443
24D H3 H H 0.000 0.398 -0.811 -5.512
24D C6 C CH2 0.000 -1.297 1.780 -2.053
24D H6 H H 0.000 -1.489 2.491 -2.860
24D H6A H H 0.000 -0.728 2.274 -1.263
24D N7 N NH1 0.000 -2.570 1.298 -1.513
24D HN7 H H 0.000 -2.790 0.312 -1.542
24D C8 C C 0.000 -3.449 2.168 -0.977
24D O9 O O 0.000 -3.148 3.340 -0.860
24D N10 N N 0.000 -4.660 1.739 -0.572
24D C15 C CH2 0.000 -4.999 0.310 -0.606
24D H15 H H 0.000 -4.116 -0.274 -0.876
24D H15A H H 0.000 -5.789 0.133 -1.339
24D C14 C CH2 0.000 -5.487 -0.110 0.788
24D H14 H H 0.000 -4.667 -0.020 1.505
24D H14A H H 0.000 -5.830 -1.147 0.758
24D C13 C CH1 0.000 -6.642 0.799 1.215
24D H13 H H 0.000 -7.455 0.727 0.479
24D C12 C CH2 0.000 -6.152 2.247 1.292
24D H12 H H 0.000 -5.328 2.315 2.006
24D H12A H H 0.000 -6.970 2.892 1.620
24D C11 C CH2 0.000 -5.669 2.693 -0.092
24D H11A H H 0.000 -5.227 3.690 -0.025
24D H11 H H 0.000 -6.511 2.715 -0.787
24D O16 O O2 0.000 -7.122 0.390 2.497
24D C17 C CR6 0.000 -8.113 -0.535 2.516
24D N22 N NRD6 0.000 -8.582 -1.002 1.370
24D C21 C CR16 0.000 -9.545 -1.909 1.353
24D H21 H H 0.000 -9.920 -2.293 0.412
24D C20 C CR16 0.000 -10.069 -2.361 2.554
24D H20 H H 0.000 -10.860 -3.099 2.569
24D C19 C CR16 0.000 -9.557 -1.846 3.734
24D H19 H H 0.000 -9.943 -2.178 4.690
24D N18 N NRD6 0.000 -8.590 -0.945 3.680
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
24D CL24 n/a C23 START
24D C23 CL24 C5 .
24D C25 C23 C2 .
24D H25 C25 . .
24D C2 C25 CL1 .
24D CL1 C2 . .
24D C5 C23 C6 .
24D C4 C5 C3 .
24D H4 C4 . .
24D C3 C4 H3 .
24D H3 C3 . .
24D C6 C5 N7 .
24D H6 C6 . .
24D H6A C6 . .
24D N7 C6 C8 .
24D HN7 N7 . .
24D C8 N7 N10 .
24D O9 C8 . .
24D N10 C8 C15 .
24D C15 N10 C14 .
24D H15 C15 . .
24D H15A C15 . .
24D C14 C15 C13 .
24D H14 C14 . .
24D H14A C14 . .
24D C13 C14 O16 .
24D H13 C13 . .
24D C12 C13 C11 .
24D H12 C12 . .
24D H12A C12 . .
24D C11 C12 H11 .
24D H11A C11 . .
24D H11 C11 . .
24D O16 C13 C17 .
24D C17 O16 N22 .
24D N22 C17 C21 .
24D C21 N22 C20 .
24D H21 C21 . .
24D C20 C21 C19 .
24D H20 C20 . .
24D C19 C20 N18 .
24D H19 C19 . .
24D N18 C19 . END
24D C2 C3 . ADD
24D N10 C11 . ADD
24D C17 N18 . 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
24D CL1 C2 single 1.795 0.020
24D C2 C3 double 1.390 0.020
24D C2 C25 single 1.390 0.020
24D C3 C4 single 1.390 0.020
24D C4 C5 double 1.390 0.020
24D C6 C5 single 1.511 0.020
24D C5 C23 single 1.487 0.020
24D N7 C6 single 1.450 0.020
24D C8 N7 single 1.330 0.020
24D O9 C8 double 1.220 0.020
24D N10 C8 single 1.330 0.020
24D N10 C11 single 1.455 0.020
24D C15 N10 single 1.455 0.020
24D C11 C12 single 1.524 0.020
24D C12 C13 single 1.524 0.020
24D C13 C14 single 1.524 0.020
24D O16 C13 single 1.426 0.020
24D C14 C15 single 1.524 0.020
24D C17 O16 single 1.370 0.020
24D C17 N18 double 1.350 0.020
24D N22 C17 single 1.350 0.020
24D N18 C19 single 1.337 0.020
24D C19 C20 double 1.390 0.020
24D C20 C21 single 1.390 0.020
24D C21 N22 double 1.337 0.020
24D C23 CL24 single 1.795 0.020
24D C25 C23 double 1.390 0.020
24D H3 C3 single 1.083 0.020
24D H4 C4 single 1.083 0.020
24D H6 C6 single 1.092 0.020
24D H6A C6 single 1.092 0.020
24D HN7 N7 single 1.010 0.020
24D H11 C11 single 1.092 0.020
24D H11A C11 single 1.092 0.020
24D H12 C12 single 1.092 0.020
24D H12A C12 single 1.092 0.020
24D H13 C13 single 1.099 0.020
24D H14 C14 single 1.092 0.020
24D H14A C14 single 1.092 0.020
24D H15 C15 single 1.092 0.020
24D H15A C15 single 1.092 0.020
24D H19 C19 single 1.083 0.020
24D H20 C20 single 1.083 0.020
24D H21 C21 single 1.083 0.020
24D H25 C25 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
24D CL24 C23 C25 120.000 3.000
24D CL24 C23 C5 120.000 3.000
24D C25 C23 C5 120.000 3.000
24D C23 C25 H25 120.000 3.000
24D C23 C25 C2 120.000 3.000
24D H25 C25 C2 120.000 3.000
24D C25 C2 CL1 120.000 3.000
24D C25 C2 C3 120.000 3.000
24D CL1 C2 C3 120.000 3.000
24D C23 C5 C4 120.000 3.000
24D C23 C5 C6 120.000 3.000
24D C4 C5 C6 120.000 3.000
24D C5 C4 H4 120.000 3.000
24D C5 C4 C3 120.000 3.000
24D H4 C4 C3 120.000 3.000
24D C4 C3 H3 120.000 3.000
24D C4 C3 C2 120.000 3.000
24D H3 C3 C2 120.000 3.000
24D C5 C6 H6 109.470 3.000
24D C5 C6 H6A 109.470 3.000
24D C5 C6 N7 109.500 3.000
24D H6 C6 H6A 107.900 3.000
24D H6 C6 N7 109.470 3.000
24D H6A C6 N7 109.470 3.000
24D C6 N7 HN7 118.500 3.000
24D C6 N7 C8 121.500 3.000
24D HN7 N7 C8 120.000 3.000
24D N7 C8 O9 123.000 3.000
24D N7 C8 N10 120.000 3.000
24D O9 C8 N10 123.000 3.000
24D C8 N10 C15 127.000 3.000
24D C8 N10 C11 127.000 3.000
24D C15 N10 C11 120.000 3.000
24D N10 C15 H15 109.470 3.000
24D N10 C15 H15A 109.470 3.000
24D N10 C15 C14 105.000 3.000
24D H15 C15 H15A 107.900 3.000
24D H15 C15 C14 109.470 3.000
24D H15A C15 C14 109.470 3.000
24D C15 C14 H14 109.470 3.000
24D C15 C14 H14A 109.470 3.000
24D C15 C14 C13 111.000 3.000
24D H14 C14 H14A 107.900 3.000
24D H14 C14 C13 109.470 3.000
24D H14A C14 C13 109.470 3.000
24D C14 C13 H13 108.340 3.000
24D C14 C13 C12 109.470 3.000
24D C14 C13 O16 109.470 3.000
24D H13 C13 C12 108.340 3.000
24D H13 C13 O16 109.470 3.000
24D C12 C13 O16 109.470 3.000
24D C13 C12 H12 109.470 3.000
24D C13 C12 H12A 109.470 3.000
24D C13 C12 C11 111.000 3.000
24D H12 C12 H12A 107.900 3.000
24D H12 C12 C11 109.470 3.000
24D H12A C12 C11 109.470 3.000
24D C12 C11 H11A 109.470 3.000
24D C12 C11 H11 109.470 3.000
24D C12 C11 N10 105.000 3.000
24D H11A C11 H11 107.900 3.000
24D H11A C11 N10 109.470 3.000
24D H11 C11 N10 109.470 3.000
24D C13 O16 C17 120.000 3.000
24D O16 C17 N22 120.000 3.000
24D O16 C17 N18 120.000 3.000
24D N22 C17 N18 120.000 3.000
24D C17 N22 C21 120.000 3.000
24D N22 C21 H21 120.000 3.000
24D N22 C21 C20 120.000 3.000
24D H21 C21 C20 120.000 3.000
24D C21 C20 H20 120.000 3.000
24D C21 C20 C19 120.000 3.000
24D H20 C20 C19 120.000 3.000
24D C20 C19 H19 120.000 3.000
24D C20 C19 N18 120.000 3.000
24D H19 C19 N18 120.000 3.000
24D C19 N18 C17 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
24D CONST_1 CL24 C23 C25 C2 180.000 0.000 0
24D CONST_2 C23 C25 C2 CL1 180.000 0.000 0
24D CONST_3 C25 C2 C3 C4 0.000 0.000 0
24D CONST_4 CL24 C23 C5 C6 0.000 0.000 0
24D CONST_5 C23 C5 C4 C3 0.000 0.000 0
24D CONST_6 C5 C4 C3 C2 0.000 0.000 0
24D var_1 C23 C5 C6 N7 -74.975 20.000 2
24D var_2 C5 C6 N7 C8 179.990 20.000 3
24D CONST_7 C6 N7 C8 N10 180.000 0.000 0
24D CONST_8 N7 C8 N10 C15 0.000 0.000 0
24D var_3 C8 N10 C11 C12 -120.000 20.000 1
24D var_4 C8 N10 C15 C14 120.000 20.000 1
24D var_5 N10 C15 C14 C13 60.000 20.000 3
24D var_6 C15 C14 C13 O16 180.000 20.000 3
24D var_7 C14 C13 C12 C11 60.000 20.000 3
24D var_8 C13 C12 C11 N10 -60.000 20.000 3
24D var_9 C14 C13 O16 C17 -89.926 20.000 1
24D var_10 C13 O16 C17 N22 -0.189 20.000 1
24D CONST_9 O16 C17 N18 C19 180.000 0.000 0
24D CONST_10 O16 C17 N22 C21 180.000 0.000 0
24D CONST_11 C17 N22 C21 C20 0.000 0.000 0
24D CONST_12 N22 C21 C20 C19 0.000 0.000 0
24D CONST_13 C21 C20 C19 N18 0.000 0.000 0
24D CONST_14 C20 C19 N18 C17 0.000 0.000 0
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
24D chir_01 C13 C12 C14 O16 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
24D plan-1 C2 0.020
24D plan-1 CL1 0.020
24D plan-1 C3 0.020
24D plan-1 C25 0.020
24D plan-1 C4 0.020
24D plan-1 C5 0.020
24D plan-1 C23 0.020
24D plan-1 H3 0.020
24D plan-1 H4 0.020
24D plan-1 C6 0.020
24D plan-1 CL24 0.020
24D plan-1 H25 0.020
24D plan-2 N7 0.020
24D plan-2 C6 0.020
24D plan-2 C8 0.020
24D plan-2 HN7 0.020
24D plan-3 C8 0.020
24D plan-3 N7 0.020
24D plan-3 O9 0.020
24D plan-3 N10 0.020
24D plan-3 HN7 0.020
24D plan-4 N10 0.020
24D plan-4 C8 0.020
24D plan-4 C11 0.020
24D plan-4 C15 0.020
24D plan-5 C17 0.020
24D plan-5 O16 0.020
24D plan-5 N18 0.020
24D plan-5 N22 0.020
24D plan-5 C19 0.020
24D plan-5 C20 0.020
24D plan-5 C21 0.020
24D plan-5 H19 0.020
24D plan-5 H20 0.020
24D plan-5 H21 0.020
# ------------------------------------------------------
|
