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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
CBQ CBQ '[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPH' non-polymer 26 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBQ
#
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
CBQ O4 O O 0.000 0.000 0.000 0.000
CBQ P2 P P 0.000 -0.504 -0.086 -1.390
CBQ O5 O OH1 0.000 -0.263 -1.573 -1.956
CBQ HO5 H H 0.000 0.633 -1.930 -2.010
CBQ O6 O OH1 0.000 0.282 0.973 -2.312
CBQ HO6 H H 0.000 0.071 1.045 -3.253
CBQ C1 C CH1 0.000 -2.287 0.292 -1.413
CBQ H1 H H 0.000 -2.451 1.307 -1.026
CBQ P1 P P 0.000 -2.907 0.186 -3.123
CBQ O2 O O 0.000 -2.687 -1.181 -3.645
CBQ O3 O OH1 0.000 -4.483 0.520 -3.145
CBQ HO3 H H 0.000 -4.799 1.380 -2.835
CBQ O1 O OH1 0.000 -2.122 1.245 -4.046
CBQ HO1 H H 0.000 -2.333 1.316 -4.987
CBQ N1 N NH1 0.000 -3.002 -0.672 -0.573
CBQ HN1 H H 0.000 -3.351 -1.530 -0.974
CBQ C2 C CR6 0.000 -3.199 -0.405 0.777
CBQ C6 C CR16 0.000 -2.717 0.779 1.323
CBQ H6 H H 0.000 -2.188 1.493 0.705
CBQ C5 C CR16 0.000 -2.921 1.032 2.667
CBQ H5 H H 0.000 -2.556 1.945 3.120
CBQ C4 C CR6 0.000 -3.605 0.088 3.423
CBQ CL1 CL CL 0.000 -3.889 0.357 5.114
CBQ C3 C CR16 0.000 -4.058 -1.066 2.815
CBQ H3 H H 0.000 -4.588 -1.806 3.401
CBQ N2 N NRD6 0.000 -3.851 -1.278 1.528
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
CBQ O4 n/a P2 START
CBQ P2 O4 C1 .
CBQ O5 P2 HO5 .
CBQ HO5 O5 . .
CBQ O6 P2 HO6 .
CBQ HO6 O6 . .
CBQ C1 P2 N1 .
CBQ H1 C1 . .
CBQ P1 C1 O1 .
CBQ O2 P1 . .
CBQ O3 P1 HO3 .
CBQ HO3 O3 . .
CBQ O1 P1 HO1 .
CBQ HO1 O1 . .
CBQ N1 C1 C2 .
CBQ HN1 N1 . .
CBQ C2 N1 C6 .
CBQ C6 C2 C5 .
CBQ H6 C6 . .
CBQ C5 C6 C4 .
CBQ H5 C5 . .
CBQ C4 C5 C3 .
CBQ CL1 C4 . .
CBQ C3 C4 N2 .
CBQ H3 C3 . .
CBQ N2 C3 . END
CBQ C2 N2 . 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
CBQ O1 P1 single 1.610 0.020
CBQ HO1 O1 single 0.967 0.020
CBQ O2 P1 double 1.480 0.020
CBQ O3 P1 single 1.610 0.020
CBQ P1 C1 single 1.815 0.020
CBQ HO3 O3 single 0.967 0.020
CBQ N1 C1 single 1.450 0.020
CBQ C1 P2 single 1.815 0.020
CBQ H1 C1 single 1.099 0.020
CBQ C2 N1 single 1.350 0.020
CBQ HN1 N1 single 1.010 0.020
CBQ C2 N2 double 1.350 0.020
CBQ C6 C2 single 1.390 0.020
CBQ N2 C3 single 1.337 0.020
CBQ C3 C4 double 1.390 0.020
CBQ H3 C3 single 1.083 0.020
CBQ CL1 C4 single 1.795 0.020
CBQ C4 C5 single 1.390 0.020
CBQ C5 C6 double 1.390 0.020
CBQ H5 C5 single 1.083 0.020
CBQ H6 C6 single 1.083 0.020
CBQ P2 O4 double 1.480 0.020
CBQ O5 P2 single 1.610 0.020
CBQ O6 P2 single 1.610 0.020
CBQ HO5 O5 single 0.967 0.020
CBQ HO6 O6 single 0.967 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
CBQ O4 P2 O5 109.500 3.000
CBQ O4 P2 O6 109.500 3.000
CBQ O4 P2 C1 109.500 3.000
CBQ O5 P2 O6 109.500 3.000
CBQ O5 P2 C1 109.500 3.000
CBQ O6 P2 C1 109.500 3.000
CBQ P2 O5 HO5 120.000 3.000
CBQ P2 O6 HO6 120.000 3.000
CBQ P2 C1 H1 109.500 3.000
CBQ P2 C1 P1 109.500 3.000
CBQ P2 C1 N1 109.500 3.000
CBQ H1 C1 P1 109.500 3.000
CBQ H1 C1 N1 108.550 3.000
CBQ P1 C1 N1 109.500 3.000
CBQ C1 P1 O2 109.500 3.000
CBQ C1 P1 O3 109.500 3.000
CBQ C1 P1 O1 109.500 3.000
CBQ O2 P1 O3 109.500 3.000
CBQ O2 P1 O1 109.500 3.000
CBQ O3 P1 O1 109.500 3.000
CBQ P1 O3 HO3 120.000 3.000
CBQ P1 O1 HO1 120.000 3.000
CBQ C1 N1 HN1 118.500 3.000
CBQ C1 N1 C2 120.000 3.000
CBQ HN1 N1 C2 120.000 3.000
CBQ N1 C2 C6 120.000 3.000
CBQ N1 C2 N2 120.000 3.000
CBQ C6 C2 N2 120.000 3.000
CBQ C2 C6 H6 120.000 3.000
CBQ C2 C6 C5 120.000 3.000
CBQ H6 C6 C5 120.000 3.000
CBQ C6 C5 H5 120.000 3.000
CBQ C6 C5 C4 120.000 3.000
CBQ H5 C5 C4 120.000 3.000
CBQ C5 C4 CL1 120.000 3.000
CBQ C5 C4 C3 120.000 3.000
CBQ CL1 C4 C3 120.000 3.000
CBQ C4 C3 H3 120.000 3.000
CBQ C4 C3 N2 120.000 3.000
CBQ H3 C3 N2 120.000 3.000
CBQ C3 N2 C2 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
CBQ var_1 O4 P2 O5 HO5 -59.976 20.000 1
CBQ var_2 O4 P2 O6 HO6 179.994 20.000 1
CBQ var_3 O4 P2 C1 N1 -59.983 20.000 1
CBQ var_4 P2 C1 P1 O1 -59.978 20.000 1
CBQ var_5 C1 P1 O3 HO3 60.017 20.000 1
CBQ var_6 C1 P1 O1 HO1 -179.989 20.000 1
CBQ var_7 P2 C1 N1 C2 89.995 20.000 3
CBQ var_8 C1 N1 C2 C6 0.043 20.000 1
CBQ CONST_1 N1 C2 N2 C3 180.000 0.000 0
CBQ CONST_2 N1 C2 C6 C5 180.000 0.000 0
CBQ CONST_3 C2 C6 C5 C4 0.000 0.000 0
CBQ CONST_4 C6 C5 C4 C3 0.000 0.000 0
CBQ CONST_5 C5 C4 C3 N2 0.000 0.000 0
CBQ CONST_6 C4 C3 N2 C2 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
CBQ chir_01 C1 P1 N1 P2 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
CBQ plan-1 N1 0.020
CBQ plan-1 C1 0.020
CBQ plan-1 C2 0.020
CBQ plan-1 HN1 0.020
CBQ plan-2 C2 0.020
CBQ plan-2 N1 0.020
CBQ plan-2 N2 0.020
CBQ plan-2 C6 0.020
CBQ plan-2 C3 0.020
CBQ plan-2 C4 0.020
CBQ plan-2 C5 0.020
CBQ plan-2 H3 0.020
CBQ plan-2 CL1 0.020
CBQ plan-2 H5 0.020
CBQ plan-2 H6 0.020
CBQ plan-2 HN1 0.020
# ------------------------------------------------------
|
