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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
394 394 '"R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-' non-polymer 54 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_394
#
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
394 O72 O OC -0.500 0.000 0.000 0.000
394 C7 C C 0.000 -0.454 -0.109 -1.161
394 O71 O OC -0.500 0.320 -0.059 -2.142
394 C3 C CR6 0.000 -1.901 -0.296 -1.372
394 C2 C CR16 0.000 -2.767 -0.352 -0.276
394 H2 H H 0.000 -2.376 -0.262 0.730
394 C4 C CR16 0.000 -2.410 -0.418 -2.667
394 H4 H H 0.000 -1.741 -0.375 -3.517
394 C5 C CR16 0.000 -3.762 -0.592 -2.862
394 H5 H H 0.000 -4.156 -0.685 -3.866
394 C6 C CR6 0.000 -4.621 -0.649 -1.770
394 C1 C CR6 0.000 -4.120 -0.522 -0.478
394 F1 F F 0.000 -4.959 -0.576 0.580
394 N6 N NH1 0.000 -5.991 -0.826 -1.972
394 HN6 H H 0.000 -6.560 -1.232 -1.244
394 C23 C C 0.000 -6.554 -0.455 -3.138
394 O23 O O 0.000 -5.894 0.128 -3.971
394 C22 C CH1 0.000 -8.003 -0.765 -3.407
394 H22 H H 0.000 -8.158 -1.852 -3.373
394 O22 O OH1 0.000 -8.363 -0.274 -4.701
394 HO22 H H 0.000 -8.226 0.683 -4.731
394 C9 C CR6 0.000 -8.862 -0.102 -2.362
394 C10 C CR16 0.000 -9.337 1.180 -2.566
394 H10 H H 0.000 -9.096 1.710 -3.479
394 C11 C CR16 0.000 -10.120 1.782 -1.602
394 H11 H H 0.000 -10.492 2.786 -1.762
394 C12 C CR6 0.000 -10.435 1.109 -0.428
394 C17 C CR6 0.000 -9.964 -0.167 -0.227
394 C8 C CR16 0.000 -9.174 -0.771 -1.197
394 H8 H H 0.000 -8.800 -1.775 -1.037
394 C16 C CT 0.000 -10.271 -0.957 1.018
394 C18 C CH3 0.000 -9.006 -1.684 1.479
394 H183 H H 0.000 -8.252 -0.975 1.705
394 H182 H H 0.000 -9.221 -2.257 2.344
394 H181 H H 0.000 -8.665 -2.326 0.708
394 C19 C CH3 0.000 -11.359 -1.987 0.706
394 H193 H H 0.000 -11.566 -2.558 1.574
394 H192 H H 0.000 -12.240 -1.487 0.394
394 H191 H H 0.000 -11.027 -2.630 -0.067
394 C15 C CH2 0.000 -10.756 -0.034 2.134
394 H151 H H 0.000 -9.937 0.603 2.475
394 H152 H H 0.000 -11.128 -0.625 2.973
394 C14 C CH2 0.000 -11.887 0.839 1.580
394 H141 H H 0.000 -12.369 1.386 2.394
394 H142 H H 0.000 -12.627 0.215 1.075
394 C13 C CT 0.000 -11.287 1.829 0.584
394 C21 C CH3 0.000 -10.426 2.844 1.337
394 H213 H H 0.000 -11.023 3.360 2.044
394 H212 H H 0.000 -9.641 2.340 1.840
394 H211 H H 0.000 -10.014 3.539 0.651
394 C20 C CH3 0.000 -12.418 2.565 -0.139
394 H203 H H 0.000 -13.018 1.866 -0.662
394 H202 H H 0.000 -13.014 3.081 0.569
394 H201 H H 0.000 -12.006 3.259 -0.826
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
394 O72 n/a C7 START
394 C7 O72 C3 .
394 O71 C7 . .
394 C3 C7 C4 .
394 C2 C3 H2 .
394 H2 C2 . .
394 C4 C3 C5 .
394 H4 C4 . .
394 C5 C4 C6 .
394 H5 C5 . .
394 C6 C5 N6 .
394 C1 C6 F1 .
394 F1 C1 . .
394 N6 C6 C23 .
394 HN6 N6 . .
394 C23 N6 C22 .
394 O23 C23 . .
394 C22 C23 C9 .
394 H22 C22 . .
394 O22 C22 HO22 .
394 HO22 O22 . .
394 C9 C22 C10 .
394 C10 C9 C11 .
394 H10 C10 . .
394 C11 C10 C12 .
394 H11 C11 . .
394 C12 C11 C17 .
394 C17 C12 C16 .
394 C8 C17 H8 .
394 H8 C8 . .
394 C16 C17 C15 .
394 C18 C16 H181 .
394 H183 C18 . .
394 H182 C18 . .
394 H181 C18 . .
394 C19 C16 H191 .
394 H193 C19 . .
394 H192 C19 . .
394 H191 C19 . .
394 C15 C16 C14 .
394 H151 C15 . .
394 H152 C15 . .
394 C14 C15 C13 .
394 H141 C14 . .
394 H142 C14 . .
394 C13 C14 C20 .
394 C21 C13 H211 .
394 H213 C21 . .
394 H212 C21 . .
394 H211 C21 . .
394 C20 C13 H201 .
394 H203 C20 . .
394 H202 C20 . .
394 H201 C20 . END
394 C1 C2 . ADD
394 C8 C9 . ADD
394 C12 C13 . 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
394 C1 C2 double 1.390 0.020
394 C1 C6 single 1.487 0.020
394 F1 C1 single 1.345 0.020
394 C2 C3 single 1.390 0.020
394 H2 C2 single 1.083 0.020
394 C4 C3 double 1.390 0.020
394 C3 C7 single 1.500 0.020
394 C5 C4 single 1.390 0.020
394 H4 C4 single 1.083 0.020
394 C6 C5 double 1.390 0.020
394 H5 C5 single 1.083 0.020
394 N6 C6 single 1.350 0.020
394 O71 C7 deloc 1.250 0.020
394 C7 O72 deloc 1.250 0.020
394 C8 C9 double 1.390 0.020
394 C8 C17 single 1.390 0.020
394 H8 C8 single 1.083 0.020
394 C10 C9 single 1.390 0.020
394 C9 C22 single 1.480 0.020
394 C11 C10 double 1.390 0.020
394 H10 C10 single 1.083 0.020
394 C12 C11 single 1.390 0.020
394 H11 C11 single 1.083 0.020
394 C12 C13 single 1.500 0.020
394 C17 C12 double 1.487 0.020
394 C13 C14 single 1.524 0.020
394 C20 C13 single 1.524 0.020
394 C21 C13 single 1.524 0.020
394 C14 C15 single 1.524 0.020
394 H141 C14 single 1.092 0.020
394 H142 C14 single 1.092 0.020
394 C15 C16 single 1.524 0.020
394 H151 C15 single 1.092 0.020
394 H152 C15 single 1.092 0.020
394 C16 C17 single 1.500 0.020
394 C18 C16 single 1.524 0.020
394 C19 C16 single 1.524 0.020
394 H181 C18 single 1.059 0.020
394 H182 C18 single 1.059 0.020
394 H183 C18 single 1.059 0.020
394 H191 C19 single 1.059 0.020
394 H192 C19 single 1.059 0.020
394 H193 C19 single 1.059 0.020
394 H201 C20 single 1.059 0.020
394 H202 C20 single 1.059 0.020
394 H203 C20 single 1.059 0.020
394 H211 C21 single 1.059 0.020
394 H212 C21 single 1.059 0.020
394 H213 C21 single 1.059 0.020
394 C22 C23 single 1.500 0.020
394 O22 C22 single 1.432 0.020
394 H22 C22 single 1.099 0.020
394 C23 N6 single 1.330 0.020
394 O23 C23 double 1.220 0.020
394 HN6 N6 single 1.010 0.020
394 HO22 O22 single 0.967 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
394 O72 C7 O71 123.000 3.000
394 O72 C7 C3 120.000 3.000
394 O71 C7 C3 120.000 3.000
394 C7 C3 C2 120.000 3.000
394 C7 C3 C4 120.000 3.000
394 C2 C3 C4 120.000 3.000
394 C3 C2 H2 120.000 3.000
394 C3 C2 C1 120.000 3.000
394 H2 C2 C1 120.000 3.000
394 C3 C4 H4 120.000 3.000
394 C3 C4 C5 120.000 3.000
394 H4 C4 C5 120.000 3.000
394 C4 C5 H5 120.000 3.000
394 C4 C5 C6 120.000 3.000
394 H5 C5 C6 120.000 3.000
394 C5 C6 C1 120.000 3.000
394 C5 C6 N6 120.000 3.000
394 C1 C6 N6 120.000 3.000
394 C6 C1 F1 120.000 3.000
394 C6 C1 C2 120.000 3.000
394 F1 C1 C2 120.000 3.000
394 C6 N6 HN6 120.000 3.000
394 C6 N6 C23 120.000 3.000
394 HN6 N6 C23 120.000 3.000
394 N6 C23 O23 123.000 3.000
394 N6 C23 C22 116.500 3.000
394 O23 C23 C22 120.500 3.000
394 C23 C22 H22 108.810 3.000
394 C23 C22 O22 109.470 3.000
394 C23 C22 C9 109.500 3.000
394 H22 C22 O22 109.470 3.000
394 H22 C22 C9 109.470 3.000
394 O22 C22 C9 109.470 3.000
394 C22 O22 HO22 109.470 3.000
394 C22 C9 C10 120.000 3.000
394 C22 C9 C8 120.000 3.000
394 C10 C9 C8 120.000 3.000
394 C9 C10 H10 120.000 3.000
394 C9 C10 C11 120.000 3.000
394 H10 C10 C11 120.000 3.000
394 C10 C11 H11 120.000 3.000
394 C10 C11 C12 120.000 3.000
394 H11 C11 C12 120.000 3.000
394 C11 C12 C17 120.000 3.000
394 C11 C12 C13 120.000 3.000
394 C17 C12 C13 120.000 3.000
394 C12 C17 C8 120.000 3.000
394 C12 C17 C16 120.000 3.000
394 C8 C17 C16 120.000 3.000
394 C17 C8 H8 120.000 3.000
394 C17 C8 C9 120.000 3.000
394 H8 C8 C9 120.000 3.000
394 C17 C16 C18 109.500 3.000
394 C17 C16 C19 109.500 3.000
394 C17 C16 C15 109.500 3.000
394 C18 C16 C19 111.000 3.000
394 C18 C16 C15 111.000 3.000
394 C19 C16 C15 111.000 3.000
394 C16 C18 H183 109.470 3.000
394 C16 C18 H182 109.470 3.000
394 C16 C18 H181 109.470 3.000
394 H183 C18 H182 109.470 3.000
394 H183 C18 H181 109.470 3.000
394 H182 C18 H181 109.470 3.000
394 C16 C19 H193 109.470 3.000
394 C16 C19 H192 109.470 3.000
394 C16 C19 H191 109.470 3.000
394 H193 C19 H192 109.470 3.000
394 H193 C19 H191 109.470 3.000
394 H192 C19 H191 109.470 3.000
394 C16 C15 H151 109.470 3.000
394 C16 C15 H152 109.470 3.000
394 C16 C15 C14 111.000 3.000
394 H151 C15 H152 107.900 3.000
394 H151 C15 C14 109.470 3.000
394 H152 C15 C14 109.470 3.000
394 C15 C14 H141 109.470 3.000
394 C15 C14 H142 109.470 3.000
394 C15 C14 C13 111.000 3.000
394 H141 C14 H142 107.900 3.000
394 H141 C14 C13 109.470 3.000
394 H142 C14 C13 109.470 3.000
394 C14 C13 C21 111.000 3.000
394 C14 C13 C20 111.000 3.000
394 C14 C13 C12 109.500 3.000
394 C21 C13 C20 111.000 3.000
394 C21 C13 C12 109.500 3.000
394 C20 C13 C12 109.500 3.000
394 C13 C21 H213 109.470 3.000
394 C13 C21 H212 109.470 3.000
394 C13 C21 H211 109.470 3.000
394 H213 C21 H212 109.470 3.000
394 H213 C21 H211 109.470 3.000
394 H212 C21 H211 109.470 3.000
394 C13 C20 H203 109.470 3.000
394 C13 C20 H202 109.470 3.000
394 C13 C20 H201 109.470 3.000
394 H203 C20 H202 109.470 3.000
394 H203 C20 H201 109.470 3.000
394 H202 C20 H201 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
394 var_1 O72 C7 C3 C4 179.983 20.000 1
394 CONST_1 C7 C3 C2 C1 180.000 0.000 0
394 CONST_2 C7 C3 C4 C5 180.000 0.000 0
394 CONST_3 C3 C4 C5 C6 0.000 0.000 0
394 CONST_4 C4 C5 C6 N6 180.000 0.000 0
394 CONST_5 C5 C6 C1 F1 180.000 0.000 0
394 CONST_6 C6 C1 C2 C3 0.000 0.000 0
394 var_2 C5 C6 N6 C23 -24.736 20.000 1
394 CONST_7 C6 N6 C23 C22 180.000 0.000 0
394 var_3 N6 C23 C22 C9 59.980 20.000 3
394 var_4 C23 C22 O22 HO22 -59.984 20.000 1
394 var_5 C23 C22 C9 C10 89.946 20.000 1
394 CONST_8 C22 C9 C10 C11 180.000 0.000 0
394 CONST_9 C9 C10 C11 C12 0.000 0.000 0
394 CONST_10 C10 C11 C12 C17 0.000 0.000 0
394 var_6 C11 C12 C13 C14 150.000 20.000 1
394 CONST_11 C11 C12 C17 C16 180.000 0.000 0
394 CONST_12 C12 C17 C8 C9 0.000 0.000 0
394 CONST_13 C17 C8 C9 C22 180.000 0.000 0
394 var_7 C12 C17 C16 C15 -30.000 20.000 1
394 var_8 C17 C16 C18 H181 -58.908 20.000 1
394 var_9 C17 C16 C19 H191 58.975 20.000 1
394 var_10 C17 C16 C15 C14 60.000 20.000 1
394 var_11 C16 C15 C14 C13 -60.000 20.000 3
394 var_12 C15 C14 C13 C20 180.000 20.000 1
394 var_13 C14 C13 C21 H211 -179.472 20.000 1
394 var_14 C14 C13 C20 H201 179.497 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
394 chir_01 C13 C12 C14 C20 positiv
394 chir_02 C16 C15 C17 C18 negativ
394 chir_03 C22 C9 C23 O22 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
394 plan-1 C1 0.020
394 plan-1 C2 0.020
394 plan-1 C6 0.020
394 plan-1 F1 0.020
394 plan-1 C3 0.020
394 plan-1 C4 0.020
394 plan-1 C5 0.020
394 plan-1 H2 0.020
394 plan-1 C7 0.020
394 plan-1 H4 0.020
394 plan-1 H5 0.020
394 plan-1 N6 0.020
394 plan-1 HN6 0.020
394 plan-2 C7 0.020
394 plan-2 C3 0.020
394 plan-2 O71 0.020
394 plan-2 O72 0.020
394 plan-3 C8 0.020
394 plan-3 C9 0.020
394 plan-3 C17 0.020
394 plan-3 H8 0.020
394 plan-3 C10 0.020
394 plan-3 C11 0.020
394 plan-3 C12 0.020
394 plan-3 C22 0.020
394 plan-3 H10 0.020
394 plan-3 H11 0.020
394 plan-3 C13 0.020
394 plan-3 C16 0.020
394 plan-4 C23 0.020
394 plan-4 C22 0.020
394 plan-4 N6 0.020
394 plan-4 O23 0.020
394 plan-4 HN6 0.020
394 plan-5 N6 0.020
394 plan-5 C6 0.020
394 plan-5 C23 0.020
394 plan-5 HN6 0.020
# ------------------------------------------------------
|
