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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
SX2 SX2 '4-[(5-bromopyridin-2-yl)amino]-4-oxo' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SX2
#
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
SX2 O1 O OC -0.500 0.000 0.000 0.000
SX2 C1 C C 0.000 -0.482 1.154 0.037
SX2 O2 O OC -0.500 0.276 2.149 0.031
SX2 C2 C CH2 0.000 -1.976 1.345 0.089
SX2 H2 H H 0.000 -2.299 1.919 -0.782
SX2 H2A H H 0.000 -2.242 1.886 1.000
SX2 C3 C CH2 0.000 -2.666 -0.021 0.086
SX2 H3 H H 0.000 -2.341 -0.594 0.957
SX2 H3A H H 0.000 -2.398 -0.561 -0.824
SX2 C4 C C 0.000 -4.160 0.170 0.138
SX2 O3 O O 0.000 -4.627 1.289 0.174
SX2 N1 N NH1 0.000 -4.977 -0.902 0.145
SX2 HN1 H H 0.000 -4.589 -1.833 0.193
SX2 C5 C CR6 0.000 -6.359 -0.725 0.085
SX2 N2 N NRD6 0.000 -6.866 0.497 0.131
SX2 C9 C CR16 0.000 -8.167 0.708 0.078
SX2 H9 H H 0.000 -8.547 1.722 0.117
SX2 C6 C CR16 0.000 -7.191 -1.834 -0.014
SX2 H6 H H 0.000 -6.773 -2.832 -0.046
SX2 C7 C CR16 0.000 -8.560 -1.645 -0.073
SX2 H7 H H 0.000 -9.232 -2.491 -0.152
SX2 C8 C CR6 0.000 -9.052 -0.348 -0.028
SX2 BR1 BR BR 0.000 -10.915 -0.030 -0.103
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
SX2 O1 n/a C1 START
SX2 C1 O1 C2 .
SX2 O2 C1 . .
SX2 C2 C1 C3 .
SX2 H2 C2 . .
SX2 H2A C2 . .
SX2 C3 C2 C4 .
SX2 H3 C3 . .
SX2 H3A C3 . .
SX2 C4 C3 N1 .
SX2 O3 C4 . .
SX2 N1 C4 C5 .
SX2 HN1 N1 . .
SX2 C5 N1 C6 .
SX2 N2 C5 C9 .
SX2 C9 N2 H9 .
SX2 H9 C9 . .
SX2 C6 C5 C7 .
SX2 H6 C6 . .
SX2 C7 C6 C8 .
SX2 H7 C7 . .
SX2 C8 C7 BR1 .
SX2 BR1 C8 . END
SX2 C8 C9 . 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
SX2 BR1 C8 single 1.890 0.020
SX2 C8 C7 double 1.390 0.020
SX2 C8 C9 single 1.390 0.020
SX2 C9 N2 double 1.337 0.020
SX2 H9 C9 single 1.083 0.020
SX2 N2 C5 single 1.350 0.020
SX2 C7 C6 single 1.390 0.020
SX2 H7 C7 single 1.083 0.020
SX2 C6 C5 double 1.390 0.020
SX2 H6 C6 single 1.083 0.020
SX2 C5 N1 single 1.350 0.020
SX2 N1 C4 single 1.330 0.020
SX2 HN1 N1 single 1.010 0.020
SX2 O3 C4 double 1.220 0.020
SX2 C4 C3 single 1.510 0.020
SX2 C3 C2 single 1.524 0.020
SX2 H3 C3 single 1.092 0.020
SX2 H3A C3 single 1.092 0.020
SX2 C2 C1 single 1.510 0.020
SX2 H2 C2 single 1.092 0.020
SX2 H2A C2 single 1.092 0.020
SX2 C1 O1 deloc 1.250 0.020
SX2 O2 C1 deloc 1.250 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
SX2 O1 C1 O2 123.000 3.000
SX2 O1 C1 C2 118.500 3.000
SX2 O2 C1 C2 118.500 3.000
SX2 C1 C2 H2 109.470 3.000
SX2 C1 C2 H2A 109.470 3.000
SX2 C1 C2 C3 109.470 3.000
SX2 H2 C2 H2A 107.900 3.000
SX2 H2 C2 C3 109.470 3.000
SX2 H2A C2 C3 109.470 3.000
SX2 C2 C3 H3 109.470 3.000
SX2 C2 C3 H3A 109.470 3.000
SX2 C2 C3 C4 109.470 3.000
SX2 H3 C3 H3A 107.900 3.000
SX2 H3 C3 C4 109.470 3.000
SX2 H3A C3 C4 109.470 3.000
SX2 C3 C4 O3 120.500 3.000
SX2 C3 C4 N1 116.500 3.000
SX2 O3 C4 N1 123.000 3.000
SX2 C4 N1 HN1 120.000 3.000
SX2 C4 N1 C5 120.000 3.000
SX2 HN1 N1 C5 120.000 3.000
SX2 N1 C5 N2 120.000 3.000
SX2 N1 C5 C6 120.000 3.000
SX2 N2 C5 C6 120.000 3.000
SX2 C5 N2 C9 120.000 3.000
SX2 N2 C9 H9 120.000 3.000
SX2 N2 C9 C8 120.000 3.000
SX2 H9 C9 C8 120.000 3.000
SX2 C5 C6 H6 120.000 3.000
SX2 C5 C6 C7 120.000 3.000
SX2 H6 C6 C7 120.000 3.000
SX2 C6 C7 H7 120.000 3.000
SX2 C6 C7 C8 120.000 3.000
SX2 H7 C7 C8 120.000 3.000
SX2 C7 C8 BR1 120.000 3.000
SX2 C7 C8 C9 120.000 3.000
SX2 BR1 C8 C9 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
SX2 var_1 O1 C1 C2 C3 0.024 20.000 3
SX2 var_2 C1 C2 C3 C4 180.000 20.000 3
SX2 var_3 C2 C3 C4 N1 -179.996 20.000 3
SX2 CONST_1 C3 C4 N1 C5 180.000 0.000 0
SX2 var_4 C4 N1 C5 C6 174.922 20.000 1
SX2 CONST_2 N1 C5 N2 C9 180.000 0.000 0
SX2 CONST_3 C5 N2 C9 C8 0.000 0.000 0
SX2 CONST_4 N1 C5 C6 C7 180.000 0.000 0
SX2 CONST_5 C5 C6 C7 C8 0.000 0.000 0
SX2 CONST_6 C6 C7 C8 BR1 180.000 0.000 0
SX2 CONST_7 C7 C8 C9 N2 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
SX2 plan-1 C8 0.020
SX2 plan-1 BR1 0.020
SX2 plan-1 C9 0.020
SX2 plan-1 C7 0.020
SX2 plan-1 N2 0.020
SX2 plan-1 C6 0.020
SX2 plan-1 C5 0.020
SX2 plan-1 H9 0.020
SX2 plan-1 H7 0.020
SX2 plan-1 H6 0.020
SX2 plan-1 N1 0.020
SX2 plan-1 HN1 0.020
SX2 plan-2 N1 0.020
SX2 plan-2 C5 0.020
SX2 plan-2 C4 0.020
SX2 plan-2 HN1 0.020
SX2 plan-3 C4 0.020
SX2 plan-3 N1 0.020
SX2 plan-3 O3 0.020
SX2 plan-3 C3 0.020
SX2 plan-3 HN1 0.020
SX2 plan-4 C1 0.020
SX2 plan-4 C2 0.020
SX2 plan-4 O2 0.020
SX2 plan-4 O1 0.020
# ------------------------------------------------------
|
