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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
IOF IOF '4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOR' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOF
#
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
IOF F23 F F 0.000 0.000 0.000 0.000
IOF C19 C CR6 0.000 -1.027 -0.850 -0.212
IOF C18 C CR6 0.000 -0.894 -2.193 0.110
IOF F22 F F 0.000 0.263 -2.650 0.635
IOF C17 C CR6 0.000 -1.950 -3.063 -0.109
IOF F21 F F 0.000 -1.822 -4.371 0.202
IOF C16 C CR16 0.000 -3.134 -2.591 -0.648
IOF H161 H H 0.000 -3.959 -3.271 -0.820
IOF C20 C CR16 0.000 -2.213 -0.385 -0.755
IOF H201 H H 0.000 -2.315 0.662 -1.013
IOF C15 C CR6 0.000 -3.265 -1.253 -0.967
IOF C10 C CH2 0.000 -4.556 -0.743 -1.554
IOF H101 H H 0.000 -5.031 -1.538 -2.132
IOF H102 H H 0.000 -4.347 0.105 -2.209
IOF N09 N NH1 0.000 -5.450 -0.320 -0.474
IOF H091 H H 0.000 -5.152 -0.399 0.488
IOF C07 C C 0.000 -6.669 0.174 -0.763
IOF O08 O O 0.000 -7.027 0.270 -1.922
IOF C06 C CR6 0.000 -7.572 0.600 0.327
IOF C01 C CR16 0.000 -8.836 1.113 0.030
IOF H011 H H 0.000 -9.158 1.201 -1.000
IOF C05 C CR16 0.000 -7.165 0.491 1.656
IOF H051 H H 0.000 -6.188 0.089 1.893
IOF C04 C CR16 0.000 -8.010 0.895 2.669
IOF H041 H H 0.000 -7.692 0.820 3.702
IOF C03 C CR6 0.000 -9.264 1.397 2.368
IOF C02 C CR16 0.000 -9.674 1.508 1.053
IOF H021 H H 0.000 -10.655 1.906 0.824
IOF S11 S ST 0.000 -10.340 1.905 3.668
IOF O13 O OS 0.000 -11.247 2.827 3.079
IOF O14 O OS 0.000 -9.499 2.176 4.781
IOF NP2 N NH2 0.000 -11.250 0.592 4.100
IOF HP22 H H 0.000 -11.128 -0.305 3.631
IOF HP21 H H 0.000 -11.945 0.659 4.841
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
IOF F23 n/a C19 START
IOF C19 F23 C20 .
IOF C18 C19 C17 .
IOF F22 C18 . .
IOF C17 C18 C16 .
IOF F21 C17 . .
IOF C16 C17 H161 .
IOF H161 C16 . .
IOF C20 C19 C15 .
IOF H201 C20 . .
IOF C15 C20 C10 .
IOF C10 C15 N09 .
IOF H101 C10 . .
IOF H102 C10 . .
IOF N09 C10 C07 .
IOF H091 N09 . .
IOF C07 N09 C06 .
IOF O08 C07 . .
IOF C06 C07 C05 .
IOF C01 C06 H011 .
IOF H011 C01 . .
IOF C05 C06 C04 .
IOF H051 C05 . .
IOF C04 C05 C03 .
IOF H041 C04 . .
IOF C03 C04 S11 .
IOF C02 C03 H021 .
IOF H021 C02 . .
IOF S11 C03 NP2 .
IOF O13 S11 . .
IOF O14 S11 . .
IOF NP2 S11 HP21 .
IOF HP22 NP2 . .
IOF HP21 NP2 . END
IOF C01 C02 . ADD
IOF 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
IOF C01 C02 double 1.390 0.020
IOF C01 C06 single 1.390 0.020
IOF H011 C01 single 1.083 0.020
IOF C02 C03 single 1.390 0.020
IOF H021 C02 single 1.083 0.020
IOF C03 C04 double 1.390 0.020
IOF S11 C03 single 1.595 0.020
IOF C04 C05 single 1.390 0.020
IOF H041 C04 single 1.083 0.020
IOF C05 C06 double 1.390 0.020
IOF H051 C05 single 1.083 0.020
IOF C06 C07 single 1.500 0.020
IOF O08 C07 double 1.220 0.020
IOF C07 N09 single 1.330 0.020
IOF N09 C10 single 1.450 0.020
IOF H091 N09 single 1.010 0.020
IOF C10 C15 single 1.511 0.020
IOF H101 C10 single 1.092 0.020
IOF H102 C10 single 1.092 0.020
IOF NP2 S11 single 1.600 0.020
IOF O13 S11 double 1.436 0.020
IOF O14 S11 double 1.436 0.020
IOF HP21 NP2 single 1.010 0.020
IOF HP22 NP2 single 1.010 0.020
IOF C15 C16 double 1.390 0.020
IOF C15 C20 single 1.390 0.020
IOF C16 C17 single 1.390 0.020
IOF H161 C16 single 1.083 0.020
IOF C17 C18 double 1.487 0.020
IOF F21 C17 single 1.345 0.020
IOF C18 C19 single 1.487 0.020
IOF F22 C18 single 1.345 0.020
IOF C20 C19 double 1.390 0.020
IOF C19 F23 single 1.345 0.020
IOF H201 C20 single 1.083 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
IOF F23 C19 C18 120.000 3.000
IOF F23 C19 C20 120.000 3.000
IOF C18 C19 C20 120.000 3.000
IOF C19 C18 F22 120.000 3.000
IOF C19 C18 C17 120.000 3.000
IOF F22 C18 C17 120.000 3.000
IOF C18 C17 F21 120.000 3.000
IOF C18 C17 C16 120.000 3.000
IOF F21 C17 C16 120.000 3.000
IOF C17 C16 H161 120.000 3.000
IOF C17 C16 C15 120.000 3.000
IOF H161 C16 C15 120.000 3.000
IOF C19 C20 H201 120.000 3.000
IOF C19 C20 C15 120.000 3.000
IOF H201 C20 C15 120.000 3.000
IOF C20 C15 C10 120.000 3.000
IOF C20 C15 C16 120.000 3.000
IOF C10 C15 C16 120.000 3.000
IOF C15 C10 H101 109.470 3.000
IOF C15 C10 H102 109.470 3.000
IOF C15 C10 N09 109.500 3.000
IOF H101 C10 H102 107.900 3.000
IOF H101 C10 N09 109.470 3.000
IOF H102 C10 N09 109.470 3.000
IOF C10 N09 H091 118.500 3.000
IOF C10 N09 C07 121.500 3.000
IOF H091 N09 C07 120.000 3.000
IOF N09 C07 O08 123.000 3.000
IOF N09 C07 C06 120.000 3.000
IOF O08 C07 C06 120.500 3.000
IOF C07 C06 C01 120.000 3.000
IOF C07 C06 C05 120.000 3.000
IOF C01 C06 C05 120.000 3.000
IOF C06 C01 H011 120.000 3.000
IOF C06 C01 C02 120.000 3.000
IOF H011 C01 C02 120.000 3.000
IOF C06 C05 H051 120.000 3.000
IOF C06 C05 C04 120.000 3.000
IOF H051 C05 C04 120.000 3.000
IOF C05 C04 H041 120.000 3.000
IOF C05 C04 C03 120.000 3.000
IOF H041 C04 C03 120.000 3.000
IOF C04 C03 C02 120.000 3.000
IOF C04 C03 S11 120.000 3.000
IOF C02 C03 S11 120.000 3.000
IOF C03 C02 H021 120.000 3.000
IOF C03 C02 C01 120.000 3.000
IOF H021 C02 C01 120.000 3.000
IOF C03 S11 O13 109.500 3.000
IOF C03 S11 O14 109.500 3.000
IOF C03 S11 NP2 109.500 3.000
IOF O13 S11 O14 109.500 3.000
IOF O13 S11 NP2 109.500 3.000
IOF O14 S11 NP2 109.500 3.000
IOF S11 NP2 HP22 120.000 3.000
IOF S11 NP2 HP21 120.000 3.000
IOF 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
IOF CONST_1 F23 C19 C18 C17 180.000 0.000 0
IOF CONST_2 C19 C18 C17 C16 0.000 0.000 0
IOF CONST_3 C18 C17 C16 C15 0.000 0.000 0
IOF CONST_4 F23 C19 C20 C15 180.000 0.000 0
IOF CONST_5 C19 C20 C15 C10 180.000 0.000 0
IOF CONST_6 C20 C15 C16 C17 0.000 0.000 0
IOF var_1 C20 C15 C10 N09 -90.262 20.000 2
IOF var_2 C15 C10 N09 C07 -179.989 20.000 3
IOF CONST_7 C10 N09 C07 C06 180.000 0.000 0
IOF var_3 N09 C07 C06 C05 -0.110 20.000 1
IOF CONST_8 C07 C06 C01 C02 180.000 0.000 0
IOF CONST_9 C06 C01 C02 C03 0.000 0.000 0
IOF CONST_10 C07 C06 C05 C04 180.000 0.000 0
IOF CONST_11 C06 C05 C04 C03 0.000 0.000 0
IOF CONST_12 C05 C04 C03 S11 180.000 0.000 0
IOF CONST_13 C04 C03 C02 C01 0.000 0.000 0
IOF var_4 C04 C03 S11 NP2 -90.348 20.000 1
IOF var_5 C03 S11 NP2 HP21 179.985 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
IOF 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
IOF plan-1 C01 0.020
IOF plan-1 C02 0.020
IOF plan-1 C06 0.020
IOF plan-1 H011 0.020
IOF plan-1 C03 0.020
IOF plan-1 C04 0.020
IOF plan-1 C05 0.020
IOF plan-1 H021 0.020
IOF plan-1 S11 0.020
IOF plan-1 H041 0.020
IOF plan-1 H051 0.020
IOF plan-1 C07 0.020
IOF plan-2 C07 0.020
IOF plan-2 C06 0.020
IOF plan-2 O08 0.020
IOF plan-2 N09 0.020
IOF plan-2 H091 0.020
IOF plan-3 N09 0.020
IOF plan-3 C07 0.020
IOF plan-3 C10 0.020
IOF plan-3 H091 0.020
IOF plan-4 NP2 0.020
IOF plan-4 S11 0.020
IOF plan-4 HP21 0.020
IOF plan-4 HP22 0.020
IOF plan-5 C15 0.020
IOF plan-5 C10 0.020
IOF plan-5 C16 0.020
IOF plan-5 C20 0.020
IOF plan-5 C17 0.020
IOF plan-5 C18 0.020
IOF plan-5 C19 0.020
IOF plan-5 H161 0.020
IOF plan-5 F21 0.020
IOF plan-5 F22 0.020
IOF plan-5 F23 0.020
IOF plan-5 H201 0.020
# ------------------------------------------------------
|
