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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
27A 27A '(Z)-2-[2-(4-methylpiperazin-1-yl)ben' non-polymer 38 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_27A
#
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
27A S1 S S1 0.000 0.000 0.000 0.000
27A C13 C C 0.000 -0.788 0.673 -1.363
27A N5 N NH2 0.000 -0.341 1.827 -1.898
27A HN5A H H 0.000 -0.804 2.229 -2.704
27A HN5 H H 0.000 0.461 2.299 -1.497
27A N4 N N 0.000 -1.856 0.050 -1.900
27A N3 N N 0.000 -2.906 -0.053 -1.249
27A C12 C CH2 0.000 -3.034 0.621 0.046
27A H12 H H 0.000 -2.084 1.090 0.307
27A H12A H H 0.000 -3.300 -0.112 0.811
27A C4 C CR6 0.000 -4.110 1.673 -0.039
27A C5 C CR16 0.000 -3.767 3.000 -0.212
27A H5 H H 0.000 -2.724 3.283 -0.288
27A C6 C CR16 0.000 -4.751 3.967 -0.290
27A H6 H H 0.000 -4.479 5.006 -0.425
27A C1 C CR16 0.000 -6.085 3.609 -0.195
27A H1 H H 0.000 -6.855 4.368 -0.257
27A C3 C CR6 0.000 -5.446 1.310 0.057
27A C2 C CR16 0.000 -6.434 2.284 -0.022
27A H2 H H 0.000 -7.478 2.005 0.053
27A N1 N NT 0.000 -5.798 -0.030 0.233
27A C7 C CH2 0.000 -6.547 -0.219 1.482
27A H7A H H 0.000 -7.486 0.336 1.431
27A H7 H H 0.000 -5.954 0.148 2.322
27A C10 C CH2 0.000 -6.564 -0.529 -0.918
27A H10 H H 0.000 -5.982 -0.388 -1.832
27A H10A H H 0.000 -7.503 0.023 -0.998
27A C9 C CH2 0.000 -6.859 -2.018 -0.724
27A H9 H H 0.000 -5.920 -2.573 -0.674
27A H9A H H 0.000 -7.452 -2.385 -1.565
27A N2 N NT 0.000 -7.609 -2.207 0.526
27A C11 C CH3 0.000 -7.977 -3.617 0.711
27A H11B H H 0.000 -8.527 -3.951 -0.131
27A H11A H H 0.000 -7.100 -4.201 0.814
27A H11 H H 0.000 -8.571 -3.715 1.582
27A C8 C CH2 0.000 -6.843 -1.708 1.676
27A H8A H H 0.000 -5.904 -2.260 1.755
27A H8 H H 0.000 -7.424 -1.849 2.589
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
27A S1 n/a C13 START
27A C13 S1 N4 .
27A N5 C13 HN5 .
27A HN5A N5 . .
27A HN5 N5 . .
27A N4 C13 N3 .
27A N3 N4 C12 .
27A C12 N3 C4 .
27A H12 C12 . .
27A H12A C12 . .
27A C4 C12 C3 .
27A C5 C4 C6 .
27A H5 C5 . .
27A C6 C5 C1 .
27A H6 C6 . .
27A C1 C6 H1 .
27A H1 C1 . .
27A C3 C4 N1 .
27A C2 C3 H2 .
27A H2 C2 . .
27A N1 C3 C10 .
27A C7 N1 H7 .
27A H7A C7 . .
27A H7 C7 . .
27A C10 N1 C9 .
27A H10 C10 . .
27A H10A C10 . .
27A C9 C10 N2 .
27A H9 C9 . .
27A H9A C9 . .
27A N2 C9 C8 .
27A C11 N2 H11 .
27A H11B C11 . .
27A H11A C11 . .
27A H11 C11 . .
27A C8 N2 H8 .
27A H8A C8 . .
27A H8 C8 . END
27A C1 C2 . ADD
27A C7 C8 . 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
27A C1 C2 double 1.390 0.020
27A C1 C6 single 1.390 0.020
27A C2 C3 single 1.390 0.020
27A C3 C4 double 1.487 0.020
27A N1 C3 single 1.405 0.020
27A C5 C4 single 1.390 0.020
27A C4 C12 single 1.511 0.020
27A C6 C5 double 1.390 0.020
27A C7 C8 single 1.524 0.020
27A C7 N1 single 1.469 0.020
27A C8 N2 single 1.469 0.020
27A C9 C10 single 1.524 0.020
27A N2 C9 single 1.469 0.020
27A C10 N1 single 1.469 0.020
27A C11 N2 single 1.469 0.020
27A C12 N3 single 1.455 0.020
27A N5 C13 single 1.332 0.020
27A C13 S1 double 1.565 0.020
27A N4 C13 single 1.330 0.020
27A N3 N4 double 1.240 0.020
27A H1 C1 single 1.083 0.020
27A H2 C2 single 1.083 0.020
27A H5 C5 single 1.083 0.020
27A H6 C6 single 1.083 0.020
27A H7 C7 single 1.092 0.020
27A H7A C7 single 1.092 0.020
27A H8 C8 single 1.092 0.020
27A H8A C8 single 1.092 0.020
27A H9 C9 single 1.092 0.020
27A H9A C9 single 1.092 0.020
27A H10 C10 single 1.092 0.020
27A H10A C10 single 1.092 0.020
27A H11 C11 single 1.059 0.020
27A H11A C11 single 1.059 0.020
27A H11B C11 single 1.059 0.020
27A H12 C12 single 1.092 0.020
27A H12A C12 single 1.092 0.020
27A HN5 N5 single 1.010 0.020
27A HN5A N5 single 1.010 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
27A S1 C13 N5 120.000 3.000
27A S1 C13 N4 120.000 3.000
27A N5 C13 N4 120.000 3.000
27A C13 N5 HN5A 120.000 3.000
27A C13 N5 HN5 120.000 3.000
27A HN5A N5 HN5 120.000 3.000
27A C13 N4 N3 120.000 3.000
27A N4 N3 C12 120.000 3.000
27A N3 C12 H12 109.470 3.000
27A N3 C12 H12A 109.470 3.000
27A N3 C12 C4 109.470 3.000
27A H12 C12 H12A 107.900 3.000
27A H12 C12 C4 109.470 3.000
27A H12A C12 C4 109.470 3.000
27A C12 C4 C5 120.000 3.000
27A C12 C4 C3 120.000 3.000
27A C5 C4 C3 120.000 3.000
27A C4 C5 H5 120.000 3.000
27A C4 C5 C6 120.000 3.000
27A H5 C5 C6 120.000 3.000
27A C5 C6 H6 120.000 3.000
27A C5 C6 C1 120.000 3.000
27A H6 C6 C1 120.000 3.000
27A C6 C1 H1 120.000 3.000
27A C6 C1 C2 120.000 3.000
27A H1 C1 C2 120.000 3.000
27A C4 C3 C2 120.000 3.000
27A C4 C3 N1 120.000 3.000
27A C2 C3 N1 120.000 3.000
27A C3 C2 H2 120.000 3.000
27A C3 C2 C1 120.000 3.000
27A H2 C2 C1 120.000 3.000
27A C3 N1 C7 109.500 3.000
27A C3 N1 C10 109.500 3.000
27A C7 N1 C10 109.470 3.000
27A N1 C7 H7A 109.470 3.000
27A N1 C7 H7 109.470 3.000
27A N1 C7 C8 109.470 3.000
27A H7A C7 H7 107.900 3.000
27A H7A C7 C8 109.470 3.000
27A H7 C7 C8 109.470 3.000
27A N1 C10 H10 109.470 3.000
27A N1 C10 H10A 109.470 3.000
27A N1 C10 C9 109.470 3.000
27A H10 C10 H10A 107.900 3.000
27A H10 C10 C9 109.470 3.000
27A H10A C10 C9 109.470 3.000
27A C10 C9 H9 109.470 3.000
27A C10 C9 H9A 109.470 3.000
27A C10 C9 N2 109.470 3.000
27A H9 C9 H9A 107.900 3.000
27A H9 C9 N2 109.470 3.000
27A H9A C9 N2 109.470 3.000
27A C9 N2 C11 109.470 3.000
27A C9 N2 C8 109.470 3.000
27A C11 N2 C8 109.470 3.000
27A N2 C11 H11B 109.470 3.000
27A N2 C11 H11A 109.470 3.000
27A N2 C11 H11 109.470 3.000
27A H11B C11 H11A 109.470 3.000
27A H11B C11 H11 109.470 3.000
27A H11A C11 H11 109.470 3.000
27A N2 C8 H8A 109.470 3.000
27A N2 C8 H8 109.470 3.000
27A N2 C8 C7 109.470 3.000
27A H8A C8 H8 107.900 3.000
27A H8A C8 C7 109.470 3.000
27A H8 C8 C7 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
27A CONST_1 S1 C13 N5 HN5 0.000 0.000 0
27A CONST_2 S1 C13 N4 N3 0.000 0.000 0
27A CONST_3 C13 N4 N3 C12 6.278 0.000 0
27A var_1 N4 N3 C12 C4 115.410 20.000 1
27A var_2 N3 C12 C4 C3 79.993 20.000 2
27A CONST_4 C12 C4 C5 C6 180.000 0.000 0
27A CONST_5 C4 C5 C6 C1 0.000 0.000 0
27A CONST_6 C5 C6 C1 C2 0.000 0.000 0
27A CONST_7 C6 C1 C2 C3 0.000 0.000 0
27A CONST_8 C12 C4 C3 N1 0.000 0.000 0
27A CONST_9 C4 C3 C2 C1 0.000 0.000 0
27A var_3 C4 C3 N1 C10 -116.208 20.000 1
27A var_4 C3 N1 C7 C8 180.000 20.000 1
27A var_5 N1 C7 C8 N2 -60.000 20.000 3
27A var_6 C3 N1 C10 C9 180.000 20.000 1
27A var_7 N1 C10 C9 N2 60.000 20.000 3
27A var_8 C10 C9 N2 C8 -60.000 20.000 1
27A var_9 C9 N2 C11 H11 -176.183 20.000 1
27A var_10 C9 N2 C8 C7 60.000 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
27A chir_01 N1 C3 C7 C10 negativ
27A chir_02 N2 C8 C9 C11 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
27A plan-1 C1 0.020
27A plan-1 C2 0.020
27A plan-1 C6 0.020
27A plan-1 H1 0.020
27A plan-1 C3 0.020
27A plan-1 C4 0.020
27A plan-1 C5 0.020
27A plan-1 H2 0.020
27A plan-1 N1 0.020
27A plan-1 C12 0.020
27A plan-1 H5 0.020
27A plan-1 H6 0.020
27A plan-2 C13 0.020
27A plan-2 N5 0.020
27A plan-2 S1 0.020
27A plan-2 N4 0.020
27A plan-2 HN5A 0.020
27A plan-2 HN5 0.020
27A plan-3 N5 0.020
27A plan-3 C13 0.020
27A plan-3 HN5 0.020
27A plan-3 HN5A 0.020
27A plan-4 N4 0.020
27A plan-4 C13 0.020
27A plan-4 N3 0.020
27A plan-4 C12 0.020
# ------------------------------------------------------
|
