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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
294 294 'N-hydroxy-4-({4-[4-(trifluoromethyl)' non-polymer 48 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_294
#
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
294 F30 F F 0.000 0.000 0.000 0.000
294 C27 C CT 0.000 -0.571 0.003 -1.276
294 F28 F F 0.000 0.222 -0.756 -2.144
294 F29 F F 0.000 -0.654 1.318 -1.748
294 C24 C CR6 0.000 -1.953 -0.594 -1.209
294 C23 C CR16 0.000 -2.243 -1.558 -0.261
294 H23 H H 0.000 -1.477 -1.884 0.431
294 C22 C CR16 0.000 -3.510 -2.107 -0.196
294 H22 H H 0.000 -3.737 -2.861 0.547
294 C25 C CR16 0.000 -2.929 -0.177 -2.095
294 H25 H H 0.000 -2.699 0.578 -2.837
294 C26 C CR16 0.000 -4.198 -0.722 -2.035
294 H26 H H 0.000 -4.962 -0.394 -2.729
294 C21 C CR6 0.000 -4.491 -1.689 -1.085
294 O20 O O2 0.000 -5.736 -2.231 -1.027
294 C17 C CR6 0.000 -6.655 -1.633 -0.224
294 C16 C CR16 0.000 -6.330 -0.471 0.460
294 H16 H H 0.000 -5.342 -0.039 0.356
294 C15 C CR16 0.000 -7.266 0.134 1.275
294 H15 H H 0.000 -7.013 1.041 1.810
294 C18 C CR16 0.000 -7.922 -2.185 -0.089
294 H18 H H 0.000 -8.178 -3.092 -0.622
294 C19 C CR16 0.000 -8.855 -1.575 0.727
294 H19 H H 0.000 -9.843 -2.005 0.833
294 C14 C CR6 0.000 -8.528 -0.417 1.408
294 S11 S ST 0.000 -9.718 0.354 2.454
294 O12 O OS 0.000 -10.581 -0.705 2.844
294 O13 O OS 0.000 -8.939 1.055 3.413
294 C5 C CT 0.000 -10.589 1.517 1.369
294 C3 C C 0.000 -11.236 0.762 0.236
294 O4 O O 0.000 -11.075 1.130 -0.909
294 N2 N NH1 0.000 -11.994 -0.322 0.495
294 HN2 H H 0.000 -12.195 -0.581 1.451
294 O1 O OH1 0.000 -12.508 -1.098 -0.572
294 HO1 H H 0.000 -13.055 -1.879 -0.392
294 C6 C CH2 0.000 -9.595 2.536 0.802
294 H6 H H 0.000 -8.856 2.021 0.185
294 H6A H H 0.000 -9.088 3.047 1.623
294 C7 C CH2 0.000 -10.351 3.558 -0.049
294 H7 H H 0.000 -10.821 3.051 -0.894
294 H7A H H 0.000 -9.652 4.311 -0.420
294 O8 O O2 0.000 -11.355 4.190 0.748
294 C9 C CH2 0.000 -12.340 3.293 1.265
294 H9 H H 0.000 -12.838 2.783 0.437
294 H9A H H 0.000 -13.077 3.855 1.841
294 C10 C CH2 0.000 -11.663 2.260 2.169
294 H10A H H 0.000 -12.407 1.547 2.530
294 H10 H H 0.000 -11.202 2.765 3.020
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
294 F30 n/a C27 START
294 C27 F30 C24 .
294 F28 C27 . .
294 F29 C27 . .
294 C24 C27 C25 .
294 C23 C24 C22 .
294 H23 C23 . .
294 C22 C23 H22 .
294 H22 C22 . .
294 C25 C24 C26 .
294 H25 C25 . .
294 C26 C25 C21 .
294 H26 C26 . .
294 C21 C26 O20 .
294 O20 C21 C17 .
294 C17 O20 C18 .
294 C16 C17 C15 .
294 H16 C16 . .
294 C15 C16 H15 .
294 H15 C15 . .
294 C18 C17 C19 .
294 H18 C18 . .
294 C19 C18 C14 .
294 H19 C19 . .
294 C14 C19 S11 .
294 S11 C14 C5 .
294 O12 S11 . .
294 O13 S11 . .
294 C5 S11 C6 .
294 C3 C5 N2 .
294 O4 C3 . .
294 N2 C3 O1 .
294 HN2 N2 . .
294 O1 N2 HO1 .
294 HO1 O1 . .
294 C6 C5 C7 .
294 H6 C6 . .
294 H6A C6 . .
294 C7 C6 O8 .
294 H7 C7 . .
294 H7A C7 . .
294 O8 C7 C9 .
294 C9 O8 C10 .
294 H9 C9 . .
294 H9A C9 . .
294 C10 C9 H10 .
294 H10A C10 . .
294 H10 C10 . END
294 C10 C5 . ADD
294 C14 C15 . ADD
294 C21 C22 . 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
294 C10 C5 single 1.524 0.020
294 C10 C9 single 1.524 0.020
294 C14 C15 double 1.390 0.020
294 C14 C19 single 1.390 0.020
294 S11 C14 single 1.595 0.020
294 C15 C16 single 1.390 0.020
294 C16 C17 double 1.390 0.020
294 C18 C17 single 1.390 0.020
294 C17 O20 single 1.370 0.020
294 C19 C18 double 1.390 0.020
294 C21 C22 double 1.390 0.020
294 C21 C26 single 1.390 0.020
294 O20 C21 single 1.370 0.020
294 C22 C23 single 1.390 0.020
294 C23 C24 double 1.390 0.020
294 C25 C24 single 1.390 0.020
294 C24 C27 single 1.500 0.020
294 C26 C25 double 1.390 0.020
294 F28 C27 single 1.320 0.020
294 F29 C27 single 1.320 0.020
294 C27 F30 single 1.320 0.020
294 O1 N2 single 1.392 0.020
294 N2 C3 single 1.330 0.020
294 O4 C3 double 1.220 0.020
294 C3 C5 single 1.507 0.020
294 C6 C5 single 1.524 0.020
294 C5 S11 single 1.662 0.020
294 C7 C6 single 1.524 0.020
294 O8 C7 single 1.426 0.020
294 C9 O8 single 1.426 0.020
294 O12 S11 double 1.436 0.020
294 O13 S11 double 1.436 0.020
294 H10 C10 single 1.092 0.020
294 H10A C10 single 1.092 0.020
294 H15 C15 single 1.083 0.020
294 H16 C16 single 1.083 0.020
294 H18 C18 single 1.083 0.020
294 H19 C19 single 1.083 0.020
294 H22 C22 single 1.083 0.020
294 H23 C23 single 1.083 0.020
294 H25 C25 single 1.083 0.020
294 H26 C26 single 1.083 0.020
294 HO1 O1 single 0.967 0.020
294 HN2 N2 single 1.010 0.020
294 H6 C6 single 1.092 0.020
294 H6A C6 single 1.092 0.020
294 H7 C7 single 1.092 0.020
294 H7A C7 single 1.092 0.020
294 H9 C9 single 1.092 0.020
294 H9A C9 single 1.092 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
294 F30 C27 F28 109.470 3.000
294 F30 C27 F29 109.470 3.000
294 F30 C27 C24 109.470 3.000
294 F28 C27 F29 109.470 3.000
294 F28 C27 C24 109.470 3.000
294 F29 C27 C24 109.470 3.000
294 C27 C24 C23 120.000 3.000
294 C27 C24 C25 120.000 3.000
294 C23 C24 C25 120.000 3.000
294 C24 C23 H23 120.000 3.000
294 C24 C23 C22 120.000 3.000
294 H23 C23 C22 120.000 3.000
294 C23 C22 H22 120.000 3.000
294 C23 C22 C21 120.000 3.000
294 H22 C22 C21 120.000 3.000
294 C24 C25 H25 120.000 3.000
294 C24 C25 C26 120.000 3.000
294 H25 C25 C26 120.000 3.000
294 C25 C26 H26 120.000 3.000
294 C25 C26 C21 120.000 3.000
294 H26 C26 C21 120.000 3.000
294 C26 C21 O20 120.000 3.000
294 C26 C21 C22 120.000 3.000
294 O20 C21 C22 120.000 3.000
294 C21 O20 C17 120.000 3.000
294 O20 C17 C16 120.000 3.000
294 O20 C17 C18 120.000 3.000
294 C16 C17 C18 120.000 3.000
294 C17 C16 H16 120.000 3.000
294 C17 C16 C15 120.000 3.000
294 H16 C16 C15 120.000 3.000
294 C16 C15 H15 120.000 3.000
294 C16 C15 C14 120.000 3.000
294 H15 C15 C14 120.000 3.000
294 C17 C18 H18 120.000 3.000
294 C17 C18 C19 120.000 3.000
294 H18 C18 C19 120.000 3.000
294 C18 C19 H19 120.000 3.000
294 C18 C19 C14 120.000 3.000
294 H19 C19 C14 120.000 3.000
294 C19 C14 S11 120.000 3.000
294 C19 C14 C15 120.000 3.000
294 S11 C14 C15 120.000 3.000
294 C14 S11 O12 109.500 3.000
294 C14 S11 O13 109.500 3.000
294 C14 S11 C5 109.500 3.000
294 O12 S11 O13 109.500 3.000
294 O12 S11 C5 109.500 3.000
294 O13 S11 C5 109.500 3.000
294 S11 C5 C3 109.500 3.000
294 S11 C5 C6 109.500 3.000
294 S11 C5 C10 109.500 3.000
294 C3 C5 C6 109.470 3.000
294 C3 C5 C10 109.470 3.000
294 C6 C5 C10 111.000 3.000
294 C5 C3 O4 120.500 3.000
294 C5 C3 N2 116.500 3.000
294 O4 C3 N2 123.000 3.000
294 C3 N2 HN2 120.000 3.000
294 C3 N2 O1 120.000 3.000
294 HN2 N2 O1 120.200 3.000
294 N2 O1 HO1 120.000 3.000
294 C5 C6 H6 109.470 3.000
294 C5 C6 H6A 109.470 3.000
294 C5 C6 C7 111.000 3.000
294 H6 C6 H6A 107.900 3.000
294 H6 C6 C7 109.470 3.000
294 H6A C6 C7 109.470 3.000
294 C6 C7 H7 109.470 3.000
294 C6 C7 H7A 109.470 3.000
294 C6 C7 O8 109.470 3.000
294 H7 C7 H7A 107.900 3.000
294 H7 C7 O8 109.470 3.000
294 H7A C7 O8 109.470 3.000
294 C7 O8 C9 111.800 3.000
294 O8 C9 H9 109.470 3.000
294 O8 C9 H9A 109.470 3.000
294 O8 C9 C10 109.470 3.000
294 H9 C9 H9A 107.900 3.000
294 H9 C9 C10 109.470 3.000
294 H9A C9 C10 109.470 3.000
294 C9 C10 H10A 109.470 3.000
294 C9 C10 H10 109.470 3.000
294 C9 C10 C5 111.000 3.000
294 H10A C10 H10 107.900 3.000
294 H10A C10 C5 109.470 3.000
294 H10 C10 C5 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
294 var_1 F30 C27 C24 C25 150.022 20.000 1
294 CONST_1 C27 C24 C23 C22 180.000 0.000 0
294 CONST_2 C24 C23 C22 C21 0.000 0.000 0
294 CONST_3 C27 C24 C25 C26 180.000 0.000 0
294 CONST_4 C24 C25 C26 C21 0.000 0.000 0
294 CONST_5 C25 C26 C21 O20 180.000 0.000 0
294 CONST_6 C26 C21 C22 C23 0.000 0.000 0
294 var_2 C26 C21 O20 C17 -90.439 20.000 1
294 var_3 C21 O20 C17 C18 -177.210 20.000 1
294 CONST_7 O20 C17 C16 C15 180.000 0.000 0
294 CONST_8 C17 C16 C15 C14 0.000 0.000 0
294 CONST_9 O20 C17 C18 C19 180.000 0.000 0
294 CONST_10 C17 C18 C19 C14 0.000 0.000 0
294 CONST_11 C18 C19 C14 S11 180.000 0.000 0
294 CONST_12 C19 C14 C15 C16 0.000 0.000 0
294 var_4 C19 C14 S11 C5 -90.297 20.000 1
294 var_5 C14 S11 C5 C6 -60.380 20.000 1
294 var_6 S11 C5 C3 N2 49.645 20.000 1
294 CONST_13 C5 C3 N2 O1 180.000 0.000 0
294 var_7 C3 N2 O1 HO1 -179.924 20.000 1
294 var_8 S11 C5 C6 C7 180.000 20.000 1
294 var_9 C5 C6 C7 O8 60.000 20.000 3
294 var_10 C6 C7 O8 C9 -60.000 20.000 1
294 var_11 C7 O8 C9 C10 60.000 20.000 1
294 var_12 O8 C9 C10 C5 -60.000 20.000 3
294 var_13 C9 C10 C5 S11 180.000 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
294 chir_01 C27 C24 F28 F29 negativ
294 chir_02 C5 C10 C3 C6 negativ
294 chir_03 S11 C14 C5 O12 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
294 plan-1 C14 0.020
294 plan-1 C15 0.020
294 plan-1 C19 0.020
294 plan-1 S11 0.020
294 plan-1 C16 0.020
294 plan-1 C17 0.020
294 plan-1 C18 0.020
294 plan-1 H15 0.020
294 plan-1 H16 0.020
294 plan-1 O20 0.020
294 plan-1 H18 0.020
294 plan-1 H19 0.020
294 plan-2 C21 0.020
294 plan-2 C22 0.020
294 plan-2 C26 0.020
294 plan-2 O20 0.020
294 plan-2 C23 0.020
294 plan-2 C24 0.020
294 plan-2 C25 0.020
294 plan-2 H22 0.020
294 plan-2 H23 0.020
294 plan-2 C27 0.020
294 plan-2 H25 0.020
294 plan-2 H26 0.020
294 plan-3 N2 0.020
294 plan-3 O1 0.020
294 plan-3 C3 0.020
294 plan-3 HN2 0.020
294 plan-4 C3 0.020
294 plan-4 N2 0.020
294 plan-4 O4 0.020
294 plan-4 C5 0.020
294 plan-4 HN2 0.020
# ------------------------------------------------------
|
