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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
IOE IOE '4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOR' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOE
#
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
IOE F23 F F 0.000 0.000 0.000 0.000
IOE C16 C CR6 0.000 -0.202 1.291 0.340
IOE C17 C CR16 0.000 0.717 1.947 1.140
IOE H171 H H 0.000 1.597 1.425 1.494
IOE C18 C CR6 0.000 0.510 3.271 1.489
IOE F22 F F 0.000 1.407 3.911 2.272
IOE C19 C CR16 0.000 -0.614 3.938 1.037
IOE H191 H H 0.000 -0.777 4.973 1.312
IOE C20 C CR6 0.000 -1.531 3.284 0.233
IOE F21 F F 0.000 -2.629 3.934 -0.210
IOE C15 C CR6 0.000 -1.328 1.958 -0.112
IOE C10 C CH2 0.000 -2.328 1.245 -0.985
IOE H101 H H 0.000 -1.816 0.485 -1.578
IOE H102 H H 0.000 -2.806 1.965 -1.652
IOE N09 N NH1 0.000 -3.343 0.608 -0.143
IOE H091 H H 0.000 -3.292 0.694 0.863
IOE C07 C C 0.000 -4.346 -0.091 -0.709
IOE O08 O O 0.000 -4.408 -0.195 -1.918
IOE C06 C CR6 0.000 -5.371 -0.733 0.141
IOE C01 C CR16 0.000 -6.411 -1.459 -0.442
IOE H011 H H 0.000 -6.470 -1.552 -1.520
IOE C05 C CR16 0.000 -5.303 -0.617 1.529
IOE H051 H H 0.000 -4.496 -0.059 1.988
IOE C04 C CR16 0.000 -6.265 -1.215 2.317
IOE H041 H H 0.000 -6.218 -1.119 3.394
IOE C03 C CR6 0.000 -7.291 -1.937 1.732
IOE C02 C CR16 0.000 -7.364 -2.057 0.357
IOE H021 H H 0.000 -8.170 -2.621 -0.094
IOE S11 S ST 0.000 -8.513 -2.702 2.745
IOE O13 O OS 0.000 -9.652 -2.874 1.913
IOE O14 O OS 0.000 -8.493 -1.993 3.976
IOE NP2 N NH2 0.000 -7.979 -4.229 3.097
IOE HP22 H H 0.000 -7.087 -4.566 2.739
IOE HP21 H H 0.000 -8.534 -4.856 3.677
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
IOE F23 n/a C16 START
IOE C16 F23 C17 .
IOE C17 C16 C18 .
IOE H171 C17 . .
IOE C18 C17 C19 .
IOE F22 C18 . .
IOE C19 C18 C20 .
IOE H191 C19 . .
IOE C20 C19 C15 .
IOE F21 C20 . .
IOE C15 C20 C10 .
IOE C10 C15 N09 .
IOE H101 C10 . .
IOE H102 C10 . .
IOE N09 C10 C07 .
IOE H091 N09 . .
IOE C07 N09 C06 .
IOE O08 C07 . .
IOE C06 C07 C05 .
IOE C01 C06 H011 .
IOE H011 C01 . .
IOE C05 C06 C04 .
IOE H051 C05 . .
IOE C04 C05 C03 .
IOE H041 C04 . .
IOE C03 C04 S11 .
IOE C02 C03 H021 .
IOE H021 C02 . .
IOE S11 C03 NP2 .
IOE O13 S11 . .
IOE O14 S11 . .
IOE NP2 S11 HP21 .
IOE HP22 NP2 . .
IOE HP21 NP2 . END
IOE C01 C02 . ADD
IOE C15 C16 . 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
IOE C01 C02 double 1.390 0.020
IOE C01 C06 single 1.390 0.020
IOE H011 C01 single 1.083 0.020
IOE C02 C03 single 1.390 0.020
IOE H021 C02 single 1.083 0.020
IOE C03 C04 double 1.390 0.020
IOE S11 C03 single 1.595 0.020
IOE C04 C05 single 1.390 0.020
IOE H041 C04 single 1.083 0.020
IOE C05 C06 double 1.390 0.020
IOE H051 C05 single 1.083 0.020
IOE C06 C07 single 1.500 0.020
IOE O08 C07 double 1.220 0.020
IOE C07 N09 single 1.330 0.020
IOE N09 C10 single 1.450 0.020
IOE H091 N09 single 1.010 0.020
IOE C10 C15 single 1.511 0.020
IOE H101 C10 single 1.092 0.020
IOE H102 C10 single 1.092 0.020
IOE NP2 S11 single 1.600 0.020
IOE O13 S11 double 1.436 0.020
IOE O14 S11 double 1.436 0.020
IOE HP21 NP2 single 1.010 0.020
IOE HP22 NP2 single 1.010 0.020
IOE C15 C16 double 1.487 0.020
IOE C15 C20 single 1.487 0.020
IOE C17 C16 single 1.390 0.020
IOE C16 F23 single 1.345 0.020
IOE C18 C17 double 1.390 0.020
IOE H171 C17 single 1.083 0.020
IOE C19 C18 single 1.390 0.020
IOE F22 C18 single 1.345 0.020
IOE C20 C19 double 1.390 0.020
IOE H191 C19 single 1.083 0.020
IOE F21 C20 single 1.345 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
IOE F23 C16 C17 120.000 3.000
IOE F23 C16 C15 120.000 3.000
IOE C17 C16 C15 120.000 3.000
IOE C16 C17 H171 120.000 3.000
IOE C16 C17 C18 120.000 3.000
IOE H171 C17 C18 120.000 3.000
IOE C17 C18 F22 120.000 3.000
IOE C17 C18 C19 120.000 3.000
IOE F22 C18 C19 120.000 3.000
IOE C18 C19 H191 120.000 3.000
IOE C18 C19 C20 120.000 3.000
IOE H191 C19 C20 120.000 3.000
IOE C19 C20 F21 120.000 3.000
IOE C19 C20 C15 120.000 3.000
IOE F21 C20 C15 120.000 3.000
IOE C20 C15 C10 120.000 3.000
IOE C20 C15 C16 120.000 3.000
IOE C10 C15 C16 120.000 3.000
IOE C15 C10 H101 109.470 3.000
IOE C15 C10 H102 109.470 3.000
IOE C15 C10 N09 109.500 3.000
IOE H101 C10 H102 107.900 3.000
IOE H101 C10 N09 109.470 3.000
IOE H102 C10 N09 109.470 3.000
IOE C10 N09 H091 118.500 3.000
IOE C10 N09 C07 121.500 3.000
IOE H091 N09 C07 120.000 3.000
IOE N09 C07 O08 123.000 3.000
IOE N09 C07 C06 120.000 3.000
IOE O08 C07 C06 120.500 3.000
IOE C07 C06 C01 120.000 3.000
IOE C07 C06 C05 120.000 3.000
IOE C01 C06 C05 120.000 3.000
IOE C06 C01 H011 120.000 3.000
IOE C06 C01 C02 120.000 3.000
IOE H011 C01 C02 120.000 3.000
IOE C06 C05 H051 120.000 3.000
IOE C06 C05 C04 120.000 3.000
IOE H051 C05 C04 120.000 3.000
IOE C05 C04 H041 120.000 3.000
IOE C05 C04 C03 120.000 3.000
IOE H041 C04 C03 120.000 3.000
IOE C04 C03 C02 120.000 3.000
IOE C04 C03 S11 120.000 3.000
IOE C02 C03 S11 120.000 3.000
IOE C03 C02 H021 120.000 3.000
IOE C03 C02 C01 120.000 3.000
IOE H021 C02 C01 120.000 3.000
IOE C03 S11 O13 109.500 3.000
IOE C03 S11 O14 109.500 3.000
IOE C03 S11 NP2 109.500 3.000
IOE O13 S11 O14 109.500 3.000
IOE O13 S11 NP2 109.500 3.000
IOE O14 S11 NP2 109.500 3.000
IOE S11 NP2 HP22 120.000 3.000
IOE S11 NP2 HP21 120.000 3.000
IOE HP22 NP2 HP21 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
IOE CONST_1 F23 C16 C17 C18 180.000 0.000 0
IOE CONST_2 C16 C17 C18 C19 0.000 0.000 0
IOE CONST_3 C17 C18 C19 C20 0.000 0.000 0
IOE CONST_4 C18 C19 C20 C15 0.000 0.000 0
IOE CONST_5 C19 C20 C15 C10 180.000 0.000 0
IOE CONST_6 C20 C15 C16 F23 180.000 0.000 0
IOE var_1 C20 C15 C10 N09 -90.315 20.000 2
IOE var_2 C15 C10 N09 C07 179.993 20.000 3
IOE CONST_7 C10 N09 C07 C06 180.000 0.000 0
IOE var_3 N09 C07 C06 C05 -0.022 20.000 1
IOE CONST_8 C07 C06 C01 C02 180.000 0.000 0
IOE CONST_9 C06 C01 C02 C03 0.000 0.000 0
IOE CONST_10 C07 C06 C05 C04 180.000 0.000 0
IOE CONST_11 C06 C05 C04 C03 0.000 0.000 0
IOE CONST_12 C05 C04 C03 S11 180.000 0.000 0
IOE CONST_13 C04 C03 C02 C01 0.000 0.000 0
IOE var_4 C04 C03 S11 NP2 -90.240 20.000 1
IOE var_5 C03 S11 NP2 HP21 179.975 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
IOE chir_01 S11 C03 NP2 O13 positiv
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
IOE plan-1 C01 0.020
IOE plan-1 C02 0.020
IOE plan-1 C06 0.020
IOE plan-1 H011 0.020
IOE plan-1 C03 0.020
IOE plan-1 C04 0.020
IOE plan-1 C05 0.020
IOE plan-1 H021 0.020
IOE plan-1 S11 0.020
IOE plan-1 H041 0.020
IOE plan-1 H051 0.020
IOE plan-1 C07 0.020
IOE plan-2 C07 0.020
IOE plan-2 C06 0.020
IOE plan-2 O08 0.020
IOE plan-2 N09 0.020
IOE plan-2 H091 0.020
IOE plan-3 N09 0.020
IOE plan-3 C07 0.020
IOE plan-3 C10 0.020
IOE plan-3 H091 0.020
IOE plan-4 NP2 0.020
IOE plan-4 S11 0.020
IOE plan-4 HP21 0.020
IOE plan-4 HP22 0.020
IOE plan-5 C15 0.020
IOE plan-5 C10 0.020
IOE plan-5 C16 0.020
IOE plan-5 C20 0.020
IOE plan-5 C17 0.020
IOE plan-5 C18 0.020
IOE plan-5 C19 0.020
IOE plan-5 F23 0.020
IOE plan-5 H171 0.020
IOE plan-5 F22 0.020
IOE plan-5 H191 0.020
IOE plan-5 F21 0.020
# ------------------------------------------------------
|
