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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
L11 L11 'N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL' non-polymer 56 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L11
#
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
L11 F1 F F 0.000 0.000 0.000 0.000
L11 C2 C CH1 0.000 -0.859 0.300 -1.062
L11 H2 H H 0.000 -0.371 0.039 -2.011
L11 C7 C C1 0.000 -2.125 -0.495 -0.919
L11 H7 H H 0.000 -2.101 -1.538 -1.188
L11 C3 C CH2 0.000 -1.177 1.797 -1.051
L11 H3C1 H H 0.000 -1.695 2.074 -1.971
L11 H3C2 H H 0.000 -0.253 2.373 -0.966
L11 C4 C CH1 0.000 -2.078 2.095 0.153
L11 H41 H H 0.000 -1.624 1.682 1.065
L11 N26 N NT 0.000 -2.244 3.547 0.300
L11 C27 C CH2 0.000 -3.174 3.755 1.418
L11 H271 H H 0.000 -2.814 3.213 2.295
L11 H272 H H 0.000 -4.163 3.384 1.141
L11 C28 C CH2 0.000 -3.260 5.248 1.739
L11 H281 H H 0.000 -3.992 5.405 2.534
L11 H282 H H 0.000 -3.572 5.792 0.846
L11 O29 O O2 0.000 -1.983 5.723 2.167
L11 C30 C CH2 0.000 -1.085 5.563 1.069
L11 H301 H H 0.000 -0.109 5.970 1.339
L11 H302 H H 0.000 -1.476 6.100 0.202
L11 C31 C CH2 0.000 -0.944 4.079 0.729
L11 H312 H H 0.000 -0.600 3.535 1.612
L11 H311 H H 0.000 -0.216 3.959 -0.077
L11 C5 C CH2 0.000 -3.440 1.439 -0.085
L11 H51 H H 0.000 -3.962 1.978 -0.879
L11 H52 H H 0.000 -4.027 1.490 0.835
L11 C6 C C 0.000 -3.260 0.004 -0.487
L11 C8 C C 0.000 -4.421 -0.894 -0.388
L11 O9 O O 0.000 -4.313 -2.063 -0.704
L11 N10 N NH1 0.000 -5.603 -0.421 0.053
L11 H10 H H 0.000 -5.716 0.567 0.234
L11 C11 C CR6 0.000 -6.674 -1.297 0.259
L11 C12 C CR16 0.000 -6.438 -2.587 0.718
L11 H12 H H 0.000 -5.425 -2.915 0.916
L11 C13 C CR16 0.000 -7.497 -3.450 0.922
L11 H13 H H 0.000 -7.314 -4.456 1.279
L11 C25 C CR16 0.000 -7.974 -0.877 0.012
L11 H25 H H 0.000 -8.161 0.131 -0.336
L11 C16 C CR6 0.000 -9.029 -1.746 0.212
L11 C14 C CR6 0.000 -8.792 -3.031 0.669
L11 CL15 CL CL 0.000 -10.120 -4.118 0.926
L11 C17 C CH2 0.000 -10.440 -1.294 -0.062
L11 H171 H H 0.000 -11.028 -1.361 0.855
L11 H172 H H 0.000 -10.885 -1.934 -0.827
L11 O18 O O2 0.000 -10.425 0.060 -0.521
L11 C19 C CR6 0.000 -11.717 0.411 -0.750
L11 C20 C CR16 0.000 -12.032 1.685 -1.211
L11 H20 H H 0.000 -11.254 2.416 -1.395
L11 C21 C CR16 0.000 -13.363 1.998 -1.431
L11 H21 H H 0.000 -13.644 2.981 -1.789
L11 C22 C CR16 0.000 -14.329 1.039 -1.187
L11 H22 H H 0.000 -15.372 1.276 -1.356
L11 N23 N NRD6 0.000 -13.999 -0.160 -0.751
L11 C24 C CR16 0.000 -12.743 -0.498 -0.535
L11 H24 H H 0.000 -12.509 -1.497 -0.185
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
L11 F1 n/a C2 START
L11 C2 F1 C3 .
L11 H2 C2 . .
L11 C7 C2 H7 .
L11 H7 C7 . .
L11 C3 C2 C4 .
L11 H3C1 C3 . .
L11 H3C2 C3 . .
L11 C4 C3 C5 .
L11 H41 C4 . .
L11 N26 C4 C27 .
L11 C27 N26 C28 .
L11 H271 C27 . .
L11 H272 C27 . .
L11 C28 C27 O29 .
L11 H281 C28 . .
L11 H282 C28 . .
L11 O29 C28 C30 .
L11 C30 O29 C31 .
L11 H301 C30 . .
L11 H302 C30 . .
L11 C31 C30 H311 .
L11 H312 C31 . .
L11 H311 C31 . .
L11 C5 C4 C6 .
L11 H51 C5 . .
L11 H52 C5 . .
L11 C6 C5 C8 .
L11 C8 C6 N10 .
L11 O9 C8 . .
L11 N10 C8 C11 .
L11 H10 N10 . .
L11 C11 N10 C25 .
L11 C12 C11 C13 .
L11 H12 C12 . .
L11 C13 C12 H13 .
L11 H13 C13 . .
L11 C25 C11 C16 .
L11 H25 C25 . .
L11 C16 C25 C17 .
L11 C14 C16 CL15 .
L11 CL15 C14 . .
L11 C17 C16 O18 .
L11 H171 C17 . .
L11 H172 C17 . .
L11 O18 C17 C19 .
L11 C19 O18 C20 .
L11 C20 C19 C21 .
L11 H20 C20 . .
L11 C21 C20 C22 .
L11 H21 C21 . .
L11 C22 C21 N23 .
L11 H22 C22 . .
L11 N23 C22 C24 .
L11 C24 N23 H24 .
L11 H24 C24 . END
L11 C14 C13 . ADD
L11 C19 C24 . ADD
L11 C6 C7 . ADD
L11 N26 C31 . 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
L11 CL15 C14 single 1.795 0.020
L11 C14 C13 double 1.390 0.020
L11 C14 C16 single 1.487 0.020
L11 C13 C12 single 1.390 0.020
L11 H13 C13 single 1.083 0.020
L11 C12 C11 double 1.390 0.020
L11 H12 C12 single 1.083 0.020
L11 C17 C16 single 1.511 0.020
L11 C16 C25 double 1.390 0.020
L11 O18 C17 single 1.426 0.020
L11 H171 C17 single 1.092 0.020
L11 H172 C17 single 1.092 0.020
L11 C19 O18 single 1.370 0.020
L11 C19 C24 double 1.390 0.020
L11 C20 C19 single 1.390 0.020
L11 C24 N23 single 1.337 0.020
L11 H24 C24 single 1.083 0.020
L11 N23 C22 double 1.337 0.020
L11 C22 C21 single 1.390 0.020
L11 H22 C22 single 1.083 0.020
L11 C21 C20 double 1.390 0.020
L11 H21 C21 single 1.083 0.020
L11 H20 C20 single 1.083 0.020
L11 C25 C11 single 1.390 0.020
L11 H25 C25 single 1.083 0.020
L11 C11 N10 single 1.350 0.020
L11 N10 C8 single 1.330 0.020
L11 H10 N10 single 1.010 0.020
L11 O9 C8 double 1.220 0.020
L11 C8 C6 single 1.460 0.020
L11 C6 C7 double 1.340 0.020
L11 C6 C5 single 1.510 0.020
L11 C7 C2 single 1.510 0.020
L11 H7 C7 single 1.077 0.020
L11 C2 F1 single 1.370 0.020
L11 C3 C2 single 1.524 0.020
L11 H2 C2 single 1.099 0.020
L11 C5 C4 single 1.524 0.020
L11 H51 C5 single 1.092 0.020
L11 H52 C5 single 1.092 0.020
L11 C4 C3 single 1.524 0.020
L11 N26 C4 single 1.469 0.020
L11 H41 C4 single 1.099 0.020
L11 H3C1 C3 single 1.092 0.020
L11 H3C2 C3 single 1.092 0.020
L11 N26 C31 single 1.469 0.020
L11 C27 N26 single 1.469 0.020
L11 C31 C30 single 1.524 0.020
L11 H311 C31 single 1.092 0.020
L11 H312 C31 single 1.092 0.020
L11 C30 O29 single 1.426 0.020
L11 H301 C30 single 1.092 0.020
L11 H302 C30 single 1.092 0.020
L11 O29 C28 single 1.426 0.020
L11 C28 C27 single 1.524 0.020
L11 H281 C28 single 1.092 0.020
L11 H282 C28 single 1.092 0.020
L11 H271 C27 single 1.092 0.020
L11 H272 C27 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
L11 F1 C2 H2 109.500 3.000
L11 F1 C2 C7 109.500 3.000
L11 F1 C2 C3 109.500 3.000
L11 H2 C2 C7 108.810 3.000
L11 H2 C2 C3 108.340 3.000
L11 C7 C2 C3 109.470 3.000
L11 C2 C7 H7 120.000 3.000
L11 C2 C7 C6 120.500 3.000
L11 H7 C7 C6 120.000 3.000
L11 C2 C3 H3C1 109.470 3.000
L11 C2 C3 H3C2 109.470 3.000
L11 C2 C3 C4 111.000 3.000
L11 H3C1 C3 H3C2 107.900 3.000
L11 H3C1 C3 C4 109.470 3.000
L11 H3C2 C3 C4 109.470 3.000
L11 C3 C4 H41 108.340 3.000
L11 C3 C4 N26 109.500 3.000
L11 C3 C4 C5 109.470 3.000
L11 H41 C4 N26 109.500 3.000
L11 H41 C4 C5 108.340 3.000
L11 N26 C4 C5 109.500 3.000
L11 C4 N26 C27 109.470 3.000
L11 C4 N26 C31 109.470 3.000
L11 C27 N26 C31 109.470 3.000
L11 N26 C27 H271 109.470 3.000
L11 N26 C27 H272 109.470 3.000
L11 N26 C27 C28 109.470 3.000
L11 H271 C27 H272 107.900 3.000
L11 H271 C27 C28 109.470 3.000
L11 H272 C27 C28 109.470 3.000
L11 C27 C28 H281 109.470 3.000
L11 C27 C28 H282 109.470 3.000
L11 C27 C28 O29 109.470 3.000
L11 H281 C28 H282 107.900 3.000
L11 H281 C28 O29 109.470 3.000
L11 H282 C28 O29 109.470 3.000
L11 C28 O29 C30 111.800 3.000
L11 O29 C30 H301 109.470 3.000
L11 O29 C30 H302 109.470 3.000
L11 O29 C30 C31 109.470 3.000
L11 H301 C30 H302 107.900 3.000
L11 H301 C30 C31 109.470 3.000
L11 H302 C30 C31 109.470 3.000
L11 C30 C31 H312 109.470 3.000
L11 C30 C31 H311 109.470 3.000
L11 C30 C31 N26 109.470 3.000
L11 H312 C31 H311 107.900 3.000
L11 H312 C31 N26 109.470 3.000
L11 H311 C31 N26 109.470 3.000
L11 C4 C5 H51 109.470 3.000
L11 C4 C5 H52 109.470 3.000
L11 C4 C5 C6 109.470 3.000
L11 H51 C5 H52 107.900 3.000
L11 H51 C5 C6 109.470 3.000
L11 H52 C5 C6 109.470 3.000
L11 C5 C6 C8 120.000 3.000
L11 C5 C6 C7 120.000 3.000
L11 C8 C6 C7 120.000 3.000
L11 C6 C8 O9 120.500 3.000
L11 C6 C8 N10 120.000 3.000
L11 O9 C8 N10 123.000 3.000
L11 C8 N10 H10 120.000 3.000
L11 C8 N10 C11 120.000 3.000
L11 H10 N10 C11 120.000 3.000
L11 N10 C11 C12 120.000 3.000
L11 N10 C11 C25 120.000 3.000
L11 C12 C11 C25 120.000 3.000
L11 C11 C12 H12 120.000 3.000
L11 C11 C12 C13 120.000 3.000
L11 H12 C12 C13 120.000 3.000
L11 C12 C13 H13 120.000 3.000
L11 C12 C13 C14 120.000 3.000
L11 H13 C13 C14 120.000 3.000
L11 C11 C25 H25 120.000 3.000
L11 C11 C25 C16 120.000 3.000
L11 H25 C25 C16 120.000 3.000
L11 C25 C16 C14 120.000 3.000
L11 C25 C16 C17 120.000 3.000
L11 C14 C16 C17 120.000 3.000
L11 C16 C14 CL15 120.000 3.000
L11 C16 C14 C13 120.000 3.000
L11 CL15 C14 C13 120.000 3.000
L11 C16 C17 H171 109.470 3.000
L11 C16 C17 H172 109.470 3.000
L11 C16 C17 O18 109.470 3.000
L11 H171 C17 H172 107.900 3.000
L11 H171 C17 O18 109.470 3.000
L11 H172 C17 O18 109.470 3.000
L11 C17 O18 C19 120.000 3.000
L11 O18 C19 C20 120.000 3.000
L11 O18 C19 C24 120.000 3.000
L11 C20 C19 C24 120.000 3.000
L11 C19 C20 H20 120.000 3.000
L11 C19 C20 C21 120.000 3.000
L11 H20 C20 C21 120.000 3.000
L11 C20 C21 H21 120.000 3.000
L11 C20 C21 C22 120.000 3.000
L11 H21 C21 C22 120.000 3.000
L11 C21 C22 H22 120.000 3.000
L11 C21 C22 N23 120.000 3.000
L11 H22 C22 N23 120.000 3.000
L11 C22 N23 C24 120.000 3.000
L11 N23 C24 H24 120.000 3.000
L11 N23 C24 C19 120.000 3.000
L11 H24 C24 C19 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
L11 var_1 F1 C2 C7 C6 90.000 20.000 1
L11 var_2 F1 C2 C3 C4 -60.000 20.000 3
L11 var_3 C2 C3 C4 C5 -60.000 20.000 3
L11 var_4 C3 C4 N26 C27 176.852 20.000 1
L11 var_5 C4 N26 C31 C30 180.000 20.000 1
L11 var_6 C4 N26 C27 C28 180.000 20.000 1
L11 var_7 N26 C27 C28 O29 -60.000 20.000 3
L11 var_8 C27 C28 O29 C30 60.000 20.000 1
L11 var_9 C28 O29 C30 C31 -60.000 20.000 1
L11 var_10 O29 C30 C31 N26 60.000 20.000 3
L11 var_11 C3 C4 C5 C6 60.000 20.000 3
L11 var_12 C4 C5 C6 C8 150.000 20.000 3
L11 var_13 C5 C6 C7 C2 0.000 20.000 1
L11 var_14 C5 C6 C8 N10 -0.022 20.000 1
L11 CONST_1 C6 C8 N10 C11 180.000 0.000 0
L11 var_15 C8 N10 C11 C25 -145.683 20.000 1
L11 CONST_2 N10 C11 C12 C13 180.000 0.000 0
L11 CONST_3 C11 C12 C13 C14 0.000 0.000 0
L11 CONST_4 N10 C11 C25 C16 180.000 0.000 0
L11 CONST_5 C11 C25 C16 C17 180.000 0.000 0
L11 CONST_6 C25 C16 C14 CL15 180.000 0.000 0
L11 CONST_7 C16 C14 C13 C12 0.000 0.000 0
L11 var_16 C25 C16 C17 O18 0.286 20.000 2
L11 var_17 C16 C17 O18 C19 -179.977 20.000 1
L11 var_18 C17 O18 C19 C20 -179.954 20.000 1
L11 CONST_8 O18 C19 C24 N23 180.000 0.000 0
L11 CONST_9 O18 C19 C20 C21 180.000 0.000 0
L11 CONST_10 C19 C20 C21 C22 0.000 0.000 0
L11 CONST_11 C20 C21 C22 N23 0.000 0.000 0
L11 CONST_12 C21 C22 N23 C24 0.000 0.000 0
L11 CONST_13 C22 N23 C24 C19 0.000 0.000 0
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
L11 chir_01 C2 C7 F1 C3 positiv
L11 chir_02 C4 C5 C3 N26 negativ
L11 chir_03 N26 C4 C31 C27 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
L11 plan-1 C14 0.020
L11 plan-1 CL15 0.020
L11 plan-1 C13 0.020
L11 plan-1 C16 0.020
L11 plan-1 C12 0.020
L11 plan-1 C25 0.020
L11 plan-1 C11 0.020
L11 plan-1 H13 0.020
L11 plan-1 H12 0.020
L11 plan-1 C17 0.020
L11 plan-1 H25 0.020
L11 plan-1 N10 0.020
L11 plan-1 H10 0.020
L11 plan-2 C19 0.020
L11 plan-2 O18 0.020
L11 plan-2 C24 0.020
L11 plan-2 C20 0.020
L11 plan-2 N23 0.020
L11 plan-2 C22 0.020
L11 plan-2 C21 0.020
L11 plan-2 H24 0.020
L11 plan-2 H22 0.020
L11 plan-2 H21 0.020
L11 plan-2 H20 0.020
L11 plan-3 N10 0.020
L11 plan-3 C11 0.020
L11 plan-3 C8 0.020
L11 plan-3 H10 0.020
L11 plan-4 C8 0.020
L11 plan-4 N10 0.020
L11 plan-4 O9 0.020
L11 plan-4 C6 0.020
L11 plan-4 H10 0.020
L11 plan-5 C6 0.020
L11 plan-5 C8 0.020
L11 plan-5 C7 0.020
L11 plan-5 C5 0.020
L11 plan-5 H7 0.020
L11 plan-6 C7 0.020
L11 plan-6 C6 0.020
L11 plan-6 C2 0.020
L11 plan-6 H7 0.020
# ------------------------------------------------------
|
