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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
CLZ CLZ '5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE ' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLZ
#
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
CLZ O2 O O 0.000 0.000 0.000 0.000
CLZ CL CL CL 0.000 -1.031 -0.197 -1.029
CLZ O1 O O 0.000 -0.807 0.289 -2.397
CLZ C8 C CR6 0.000 -2.543 -1.023 -0.619
CLZ C9 C CR66 0.000 -3.651 -0.290 -0.164
CLZ C1 C CR6 0.000 -3.608 1.118 -0.022
CLZ N5 N NH2 0.000 -2.463 1.825 -0.322
CLZ H52 H H 0.000 -1.931 1.612 -1.159
CLZ H51 H H 0.000 -2.140 2.566 0.291
CLZ C10 C CR66 0.000 -4.854 -0.963 0.154
CLZ N4 N NRD6 0.000 -5.899 -0.243 0.586
CLZ C3 C CR6 0.000 -5.805 1.067 0.707
CLZ N6 N NH2 0.000 -6.907 1.773 1.157
CLZ H62 H H 0.000 -7.770 1.289 1.388
CLZ H61 H H 0.000 -6.866 2.782 1.262
CLZ N2 N NRD6 0.000 -4.695 1.739 0.414
CLZ C11 C CR16 0.000 -4.924 -2.358 0.016
CLZ H11 H H 0.000 -5.841 -2.881 0.262
CLZ C12 C CR16 0.000 -3.841 -3.055 -0.427
CLZ H12 H H 0.000 -3.904 -4.131 -0.529
CLZ C7 C CR6 0.000 -2.648 -2.400 -0.751
CLZ N13 N NH2 0.000 -1.555 -3.138 -1.201
CLZ H132 H H 0.000 -1.617 -4.148 -1.302
CLZ H131 H H 0.000 -0.679 -2.678 -1.436
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
CLZ O2 n/a CL START
CLZ CL O2 C8 .
CLZ O1 CL . .
CLZ C8 CL C9 .
CLZ C9 C8 C10 .
CLZ C1 C9 N5 .
CLZ N5 C1 H51 .
CLZ H52 N5 . .
CLZ H51 N5 . .
CLZ C10 C9 C11 .
CLZ N4 C10 C3 .
CLZ C3 N4 N2 .
CLZ N6 C3 H61 .
CLZ H62 N6 . .
CLZ H61 N6 . .
CLZ N2 C3 . .
CLZ C11 C10 C12 .
CLZ H11 C11 . .
CLZ C12 C11 C7 .
CLZ H12 C12 . .
CLZ C7 C12 N13 .
CLZ N13 C7 H131 .
CLZ H132 N13 . .
CLZ H131 N13 . END
CLZ C1 N2 . ADD
CLZ 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
CLZ C1 N2 single 1.350 0.020
CLZ N5 C1 single 1.355 0.020
CLZ C1 C9 double 1.490 0.020
CLZ N2 C3 double 1.350 0.020
CLZ C3 N4 single 1.350 0.020
CLZ N6 C3 single 1.355 0.020
CLZ N4 C10 double 1.350 0.020
CLZ H51 N5 single 1.010 0.020
CLZ H52 N5 single 1.010 0.020
CLZ H61 N6 single 1.010 0.020
CLZ H62 N6 single 1.010 0.020
CLZ C7 C8 double 1.487 0.020
CLZ C7 C12 single 1.390 0.020
CLZ N13 C7 single 1.355 0.020
CLZ C9 C8 single 1.490 0.020
CLZ C8 CL single 1.795 0.020
CLZ C10 C9 single 1.490 0.020
CLZ C11 C10 single 1.390 0.020
CLZ C12 C11 double 1.390 0.020
CLZ H11 C11 single 1.083 0.020
CLZ H12 C12 single 1.083 0.020
CLZ H131 N13 single 1.010 0.020
CLZ H132 N13 single 1.010 0.020
CLZ O1 CL double 1.640 0.020
CLZ CL O2 double 1.640 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
CLZ O2 CL O1 120.000 3.000
CLZ O2 CL C8 120.000 3.000
CLZ O1 CL C8 120.000 3.000
CLZ CL C8 C9 120.000 3.000
CLZ CL C8 C7 120.000 3.000
CLZ C9 C8 C7 120.000 3.000
CLZ C8 C9 C1 120.000 3.000
CLZ C8 C9 C10 120.000 3.000
CLZ C1 C9 C10 120.000 3.000
CLZ C9 C1 N5 120.000 3.000
CLZ C9 C1 N2 120.000 3.000
CLZ N5 C1 N2 120.000 3.000
CLZ C1 N5 H52 120.000 3.000
CLZ C1 N5 H51 120.000 3.000
CLZ H52 N5 H51 120.000 3.000
CLZ C9 C10 N4 120.000 3.000
CLZ C9 C10 C11 120.000 3.000
CLZ N4 C10 C11 120.000 3.000
CLZ C10 N4 C3 120.000 3.000
CLZ N4 C3 N6 120.000 3.000
CLZ N4 C3 N2 120.000 3.000
CLZ N6 C3 N2 120.000 3.000
CLZ C3 N6 H62 120.000 3.000
CLZ C3 N6 H61 120.000 3.000
CLZ H62 N6 H61 120.000 3.000
CLZ C3 N2 C1 120.000 3.000
CLZ C10 C11 H11 120.000 3.000
CLZ C10 C11 C12 120.000 3.000
CLZ H11 C11 C12 120.000 3.000
CLZ C11 C12 H12 120.000 3.000
CLZ C11 C12 C7 120.000 3.000
CLZ H12 C12 C7 120.000 3.000
CLZ C12 C7 N13 120.000 3.000
CLZ C12 C7 C8 120.000 3.000
CLZ N13 C7 C8 120.000 3.000
CLZ C7 N13 H132 120.000 3.000
CLZ C7 N13 H131 120.000 3.000
CLZ H132 N13 H131 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
CLZ var_1 C9 C8 CL O1 0.000 20.000 1
CLZ CONST_1 CL C8 C9 C10 180.000 0.000 0
CLZ CONST_2 C8 C9 C1 N5 0.000 0.000 0
CLZ CONST_3 C9 C1 N2 C3 0.000 0.000 0
CLZ CONST_4 C9 C1 N5 H51 -136.486 0.000 0
CLZ CONST_5 C8 C9 C10 C11 0.000 0.000 0
CLZ CONST_6 C9 C10 N4 C3 0.000 0.000 0
CLZ CONST_7 C10 N4 C3 N2 0.000 0.000 0
CLZ CONST_8 N4 C3 N6 H61 179.951 0.000 0
CLZ CONST_9 N4 C3 N2 C1 0.000 0.000 0
CLZ CONST_10 C9 C10 C11 C12 0.000 0.000 0
CLZ CONST_11 C10 C11 C12 C7 0.000 0.000 0
CLZ CONST_12 C11 C12 C7 N13 180.000 0.000 0
CLZ CONST_13 C12 C7 C8 CL 180.000 0.000 0
CLZ CONST_14 C12 C7 N13 H131 -179.654 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
CLZ chir_01 CL . . O1 cross3
O2 C8 . . .
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
CLZ plan-1 C1 0.020
CLZ plan-1 N2 0.020
CLZ plan-1 N5 0.020
CLZ plan-1 C9 0.020
CLZ plan-1 C3 0.020
CLZ plan-1 N4 0.020
CLZ plan-1 N6 0.020
CLZ plan-1 C10 0.020
CLZ plan-1 C7 0.020
CLZ plan-1 C8 0.020
CLZ plan-1 C12 0.020
CLZ plan-1 N13 0.020
CLZ plan-1 C11 0.020
CLZ plan-1 CL 0.020
CLZ plan-1 H11 0.020
CLZ plan-1 H12 0.020
CLZ plan-1 H52 0.020
CLZ plan-1 H51 0.020
CLZ plan-1 H62 0.020
CLZ plan-1 H61 0.020
CLZ plan-1 H132 0.020
CLZ plan-1 H131 0.020
CLZ plan-2 N5 0.020
CLZ plan-2 C1 0.020
CLZ plan-2 H51 0.020
CLZ plan-2 H52 0.020
CLZ plan-3 N6 0.020
CLZ plan-3 C3 0.020
CLZ plan-3 H61 0.020
CLZ plan-3 H62 0.020
CLZ plan-4 N13 0.020
CLZ plan-4 C7 0.020
CLZ plan-4 H131 0.020
CLZ plan-4 H132 0.020
# ------------------------------------------------------
|
