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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
K37 K37 '4,5,6,7-TETRABROMO-2-(METHYLSULFANYL' non-polymer 19 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K37
#
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
K37 BR13 BR BR 0.000 0.000 0.000 0.000
K37 C3 C CR6 0.000 -1.791 -0.607 -0.001
K37 C2 C CR6 0.000 -2.829 0.300 -0.001
K37 BR12 BR BR 0.000 -2.456 2.154 0.001
K37 C7 C CR56 0.000 -2.067 -1.977 -0.002
K37 C6 C CR56 0.000 -3.401 -2.414 -0.002
K37 C4 C CR6 0.000 -4.434 -1.489 0.000
K37 BR10 BR BR 0.000 -6.233 -2.074 0.001
K37 C1 C CR6 0.000 -4.147 -0.137 -0.001
K37 BR11 BR BR 0.000 -5.556 1.124 0.001
K37 N8 N NRD5 0.000 -1.282 -3.087 0.002
K37 C9 C CR5 0.000 -2.036 -4.159 -0.003
K37 N5 N NR15 0.000 -3.353 -3.799 -0.003
K37 HN5 H H 0.000 -4.168 -4.445 -0.003
K37 S S S2 0.000 -1.438 -5.817 -0.004
K37 C11 C CH3 0.000 0.346 -5.508 -0.005
K37 H113 H H 0.000 0.874 -6.429 -0.006
K37 H112 H H 0.000 0.618 -4.954 -0.870
K37 H111 H H 0.000 0.619 -4.954 0.859
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
K37 BR13 n/a C3 START
K37 C3 BR13 C7 .
K37 C2 C3 BR12 .
K37 BR12 C2 . .
K37 C7 C3 N8 .
K37 C6 C7 C4 .
K37 C4 C6 C1 .
K37 BR10 C4 . .
K37 C1 C4 BR11 .
K37 BR11 C1 . .
K37 N8 C7 C9 .
K37 C9 N8 S .
K37 N5 C9 HN5 .
K37 HN5 N5 . .
K37 S C9 C11 .
K37 C11 S H111 .
K37 H113 C11 . .
K37 H112 C11 . .
K37 H111 C11 . END
K37 C1 C2 . ADD
K37 N5 C6 . 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
K37 C1 C2 double 1.487 0.020
K37 C1 C4 single 1.487 0.020
K37 BR11 C1 single 1.890 0.020
K37 C2 C3 single 1.487 0.020
K37 BR12 C2 single 1.890 0.020
K37 C7 C3 double 1.490 0.020
K37 C3 BR13 single 1.890 0.020
K37 C4 C6 double 1.490 0.020
K37 BR10 C4 single 1.890 0.020
K37 N5 C6 single 1.340 0.020
K37 N5 C9 single 1.340 0.020
K37 HN5 N5 single 1.040 0.020
K37 C6 C7 single 1.490 0.020
K37 N8 C7 single 1.350 0.020
K37 C9 N8 double 1.350 0.020
K37 S C9 single 1.745 0.020
K37 C11 S single 1.762 0.020
K37 H111 C11 single 1.059 0.020
K37 H112 C11 single 1.059 0.020
K37 H113 C11 single 1.059 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
K37 BR13 C3 C2 120.000 3.000
K37 BR13 C3 C7 120.000 3.000
K37 C2 C3 C7 120.000 3.000
K37 C3 C2 BR12 120.000 3.000
K37 C3 C2 C1 120.000 3.000
K37 BR12 C2 C1 120.000 3.000
K37 C3 C7 C6 120.000 3.000
K37 C3 C7 N8 132.000 3.000
K37 C6 C7 N8 108.000 3.000
K37 C7 C6 C4 120.000 3.000
K37 C7 C6 N5 108.000 3.000
K37 C4 C6 N5 132.000 3.000
K37 C6 C4 BR10 120.000 3.000
K37 C6 C4 C1 120.000 3.000
K37 BR10 C4 C1 120.000 3.000
K37 C4 C1 BR11 120.000 3.000
K37 C4 C1 C2 120.000 3.000
K37 BR11 C1 C2 120.000 3.000
K37 C7 N8 C9 108.000 3.000
K37 N8 C9 N5 108.000 3.000
K37 N8 C9 S 108.000 3.000
K37 N5 C9 S 108.000 3.000
K37 C9 N5 HN5 126.000 3.000
K37 C9 N5 C6 108.000 3.000
K37 HN5 N5 C6 126.000 3.000
K37 C9 S C11 99.995 3.000
K37 S C11 H113 109.500 3.000
K37 S C11 H112 109.500 3.000
K37 S C11 H111 109.500 3.000
K37 H113 C11 H112 109.470 3.000
K37 H113 C11 H111 109.470 3.000
K37 H112 C11 H111 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
K37 CONST_1 BR13 C3 C2 BR12 0.000 0.000 0
K37 CONST_2 BR13 C3 C7 N8 0.000 0.000 0
K37 CONST_3 C3 C7 C6 C4 0.000 0.000 0
K37 CONST_4 C7 C6 C4 C1 0.000 0.000 0
K37 CONST_5 C6 C4 C1 BR11 180.000 0.000 0
K37 CONST_6 C4 C1 C2 C3 0.000 0.000 0
K37 CONST_7 C3 C7 N8 C9 180.000 0.000 0
K37 CONST_8 C7 N8 C9 S 180.000 0.000 0
K37 CONST_9 N8 C9 N5 C6 0.000 0.000 0
K37 CONST_10 C9 N5 C6 C7 0.000 0.000 0
K37 var_1 N8 C9 S C11 -0.299 20.000 1
K37 var_2 C9 S C11 H111 60.002 20.000 1
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
K37 plan-1 C1 0.020
K37 plan-1 C2 0.020
K37 plan-1 C4 0.020
K37 plan-1 BR11 0.020
K37 plan-1 C3 0.020
K37 plan-1 BR12 0.020
K37 plan-1 C7 0.020
K37 plan-1 BR13 0.020
K37 plan-1 C6 0.020
K37 plan-1 BR10 0.020
K37 plan-1 N5 0.020
K37 plan-1 C9 0.020
K37 plan-1 HN5 0.020
K37 plan-1 N8 0.020
K37 plan-1 S 0.020
# ------------------------------------------------------
|
