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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
208 208 '"(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-ME' non-polymer 53 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_208
#
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
208 CL23 CL CL 0.000 0.000 0.000 0.000
208 C16 C CR6 0.000 1.098 0.504 -1.248
208 C27 C CR16 0.000 2.121 -0.333 -1.649
208 H27 H H 0.000 2.238 -1.305 -1.185
208 C31 C CR16 0.000 2.996 0.067 -2.642
208 H31 H H 0.000 3.800 -0.590 -2.949
208 C29 C CR16 0.000 2.850 1.304 -3.244
208 H29 H H 0.000 3.538 1.611 -4.022
208 C24 C CR16 0.000 1.829 2.147 -2.857
208 H24 H H 0.000 1.716 3.115 -3.329
208 C6 C CR6 0.000 0.942 1.750 -1.856
208 C1 C CR5 0.000 -0.155 2.649 -1.437
208 O5 O O2 0.000 -0.405 3.870 -1.940
208 C7 C CR5 0.000 -1.486 4.363 -1.303
208 C26 C CH3 0.000 -2.128 5.705 -1.541
208 H263 H H 0.000 -3.155 5.570 -1.765
208 H262 H H 0.000 -2.033 6.301 -0.671
208 H261 H H 0.000 -1.650 6.187 -2.353
208 N2 N NRD5 0.000 -1.048 2.389 -0.511
208 C3 C CR5 0.000 -1.879 3.437 -0.410
208 C9 C CH2 0.000 -3.048 3.554 0.533
208 H91 H H 0.000 -3.249 4.608 0.734
208 H92 H H 0.000 -2.813 3.044 1.470
208 N4 N NR5 0.000 -4.230 2.937 -0.076
208 C10 C CR15 0.000 -5.187 3.606 -0.790
208 H10 H H 0.000 -5.183 4.671 -0.988
208 C12 C CR15 0.000 -6.130 2.749 -1.208
208 H12 H H 0.000 -7.008 2.992 -1.794
208 C8 C CR56 0.000 -4.543 1.597 -0.016
208 C14 C CR16 0.000 -3.928 0.495 0.569
208 H14 H H 0.000 -3.001 0.617 1.115
208 C21 C CR16 0.000 -4.502 -0.751 0.451
208 H21 H H 0.000 -4.021 -1.608 0.907
208 C11 C CR56 0.000 -5.746 1.420 -0.723
208 C17 C CR16 0.000 -6.308 0.148 -0.834
208 H17 H H 0.000 -7.231 0.007 -1.384
208 C18 C CR6 0.000 -5.690 -0.920 -0.246
208 C19 C CH2 0.000 -6.299 -2.294 -0.362
208 H191 H H 0.000 -5.507 -3.046 -0.347
208 H192 H H 0.000 -6.852 -2.368 -1.300
208 C15 C CH1 0.000 -7.251 -2.530 0.813
208 H15 H H 0.000 -7.994 -1.722 0.849
208 C13 C C 0.000 -7.953 -3.851 0.632
208 O20 O OC -0.500 -7.824 -4.750 1.493
208 O22 O OC -0.500 -8.664 -4.049 -0.378
208 O25 O O2 0.000 -6.507 -2.548 2.032
208 C28 C CH2 0.000 -7.380 -2.067 3.056
208 H281 H H 0.000 -8.254 -2.718 3.124
208 H282 H H 0.000 -7.702 -1.052 2.812
208 C30 C CH3 0.000 -6.641 -2.061 4.396
208 H303 H H 0.000 -6.328 -3.046 4.635
208 H302 H H 0.000 -5.792 -1.430 4.332
208 H301 H H 0.000 -7.286 -1.704 5.158
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
208 CL23 n/a C16 START
208 C16 CL23 C27 .
208 C27 C16 C31 .
208 H27 C27 . .
208 C31 C27 C29 .
208 H31 C31 . .
208 C29 C31 C24 .
208 H29 C29 . .
208 C24 C29 C6 .
208 H24 C24 . .
208 C6 C24 C1 .
208 C1 C6 N2 .
208 O5 C1 C7 .
208 C7 O5 C26 .
208 C26 C7 H261 .
208 H263 C26 . .
208 H262 C26 . .
208 H261 C26 . .
208 N2 C1 C3 .
208 C3 N2 C9 .
208 C9 C3 N4 .
208 H91 C9 . .
208 H92 C9 . .
208 N4 C9 C8 .
208 C10 N4 C12 .
208 H10 C10 . .
208 C12 C10 H12 .
208 H12 C12 . .
208 C8 N4 C11 .
208 C14 C8 C21 .
208 H14 C14 . .
208 C21 C14 H21 .
208 H21 C21 . .
208 C11 C8 C17 .
208 C17 C11 C18 .
208 H17 C17 . .
208 C18 C17 C19 .
208 C19 C18 C15 .
208 H191 C19 . .
208 H192 C19 . .
208 C15 C19 O25 .
208 H15 C15 . .
208 C13 C15 O22 .
208 O20 C13 . .
208 O22 C13 . .
208 O25 C15 C28 .
208 C28 O25 C30 .
208 H281 C28 . .
208 H282 C28 . .
208 C30 C28 H301 .
208 H303 C30 . .
208 H302 C30 . .
208 H301 C30 . END
208 C18 C21 . ADD
208 C11 C12 . ADD
208 C3 C7 . ADD
208 C6 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
208 C30 C28 single 1.513 0.020
208 H301 C30 single 1.059 0.020
208 H302 C30 single 1.059 0.020
208 H303 C30 single 1.059 0.020
208 C28 O25 single 1.426 0.020
208 H281 C28 single 1.092 0.020
208 H282 C28 single 1.092 0.020
208 O25 C15 single 1.426 0.020
208 C13 C15 single 1.500 0.020
208 C15 C19 single 1.524 0.020
208 H15 C15 single 1.099 0.020
208 O22 C13 deloc 1.250 0.020
208 O20 C13 deloc 1.250 0.020
208 C19 C18 single 1.511 0.020
208 H191 C19 single 1.092 0.020
208 H192 C19 single 1.092 0.020
208 C18 C21 single 1.390 0.020
208 C18 C17 double 1.390 0.020
208 C21 C14 double 1.390 0.020
208 H21 C21 single 1.083 0.020
208 C17 C11 single 1.390 0.020
208 H17 C17 single 1.083 0.020
208 C11 C12 single 1.440 0.020
208 C11 C8 double 1.490 0.020
208 C12 C10 double 1.380 0.020
208 H12 C12 single 1.083 0.020
208 C10 N4 single 1.337 0.020
208 H10 C10 single 1.083 0.020
208 C14 C8 single 1.390 0.020
208 C8 N4 single 1.337 0.020
208 H14 C14 single 1.083 0.020
208 N4 C9 single 1.462 0.020
208 C9 C3 single 1.510 0.020
208 H91 C9 single 1.092 0.020
208 H92 C9 single 1.092 0.020
208 C3 C7 double 1.490 0.020
208 C3 N2 single 1.350 0.020
208 C26 C7 single 1.506 0.020
208 C7 O5 single 1.370 0.020
208 H261 C26 single 1.059 0.020
208 H262 C26 single 1.059 0.020
208 H263 C26 single 1.059 0.020
208 O5 C1 single 1.370 0.020
208 N2 C1 double 1.350 0.020
208 C1 C6 single 1.490 0.020
208 C6 C16 double 1.487 0.020
208 C6 C24 single 1.390 0.020
208 C16 CL23 single 1.795 0.020
208 C27 C16 single 1.390 0.020
208 C31 C27 double 1.390 0.020
208 H27 C27 single 1.083 0.020
208 C29 C31 single 1.390 0.020
208 H31 C31 single 1.083 0.020
208 C24 C29 double 1.390 0.020
208 H29 C29 single 1.083 0.020
208 H24 C24 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
208 CL23 C16 C27 120.000 3.000
208 CL23 C16 C6 120.000 3.000
208 C27 C16 C6 120.000 3.000
208 C16 C27 H27 120.000 3.000
208 C16 C27 C31 120.000 3.000
208 H27 C27 C31 120.000 3.000
208 C27 C31 H31 120.000 3.000
208 C27 C31 C29 120.000 3.000
208 H31 C31 C29 120.000 3.000
208 C31 C29 H29 120.000 3.000
208 C31 C29 C24 120.000 3.000
208 H29 C29 C24 120.000 3.000
208 C29 C24 H24 120.000 3.000
208 C29 C24 C6 120.000 3.000
208 H24 C24 C6 120.000 3.000
208 C24 C6 C1 120.000 3.000
208 C24 C6 C16 120.000 3.000
208 C1 C6 C16 120.000 3.000
208 C6 C1 O5 126.000 3.000
208 C6 C1 N2 126.000 3.000
208 O5 C1 N2 108.000 3.000
208 C1 O5 C7 108.000 3.000
208 O5 C7 C26 108.000 3.000
208 O5 C7 C3 108.000 3.000
208 C26 C7 C3 126.000 3.000
208 C7 C26 H263 109.470 3.000
208 C7 C26 H262 109.470 3.000
208 C7 C26 H261 109.470 3.000
208 H263 C26 H262 109.470 3.000
208 H263 C26 H261 109.470 3.000
208 H262 C26 H261 109.470 3.000
208 C1 N2 C3 108.000 3.000
208 N2 C3 C9 126.000 3.000
208 N2 C3 C7 108.000 3.000
208 C9 C3 C7 126.000 3.000
208 C3 C9 H91 109.470 3.000
208 C3 C9 H92 109.470 3.000
208 C3 C9 N4 109.500 3.000
208 H91 C9 H92 107.900 3.000
208 H91 C9 N4 109.500 3.000
208 H92 C9 N4 109.500 3.000
208 C9 N4 C10 126.000 3.000
208 C9 N4 C8 126.000 3.000
208 C10 N4 C8 108.000 3.000
208 N4 C10 H10 126.000 3.000
208 N4 C10 C12 108.000 3.000
208 H10 C10 C12 126.000 3.000
208 C10 C12 H12 126.000 3.000
208 C10 C12 C11 108.000 3.000
208 H12 C12 C11 108.000 3.000
208 N4 C8 C14 132.000 3.000
208 N4 C8 C11 108.000 3.000
208 C14 C8 C11 120.000 3.000
208 C8 C14 H14 120.000 3.000
208 C8 C14 C21 120.000 3.000
208 H14 C14 C21 120.000 3.000
208 C14 C21 H21 120.000 3.000
208 C14 C21 C18 120.000 3.000
208 H21 C21 C18 120.000 3.000
208 C8 C11 C17 120.000 3.000
208 C8 C11 C12 120.000 3.000
208 C17 C11 C12 126.000 3.000
208 C11 C17 H17 120.000 3.000
208 C11 C17 C18 120.000 3.000
208 H17 C17 C18 120.000 3.000
208 C17 C18 C19 120.000 3.000
208 C17 C18 C21 120.000 3.000
208 C19 C18 C21 120.000 3.000
208 C18 C19 H191 109.470 3.000
208 C18 C19 H192 109.470 3.000
208 C18 C19 C15 109.470 3.000
208 H191 C19 H192 107.900 3.000
208 H191 C19 C15 109.470 3.000
208 H192 C19 C15 109.470 3.000
208 C19 C15 H15 108.340 3.000
208 C19 C15 C13 109.470 3.000
208 C19 C15 O25 109.470 3.000
208 H15 C15 C13 108.810 3.000
208 H15 C15 O25 109.470 3.000
208 C13 C15 O25 109.470 3.000
208 C15 C13 O20 118.500 3.000
208 C15 C13 O22 118.500 3.000
208 O20 C13 O22 123.000 3.000
208 C15 O25 C28 111.800 3.000
208 O25 C28 H281 109.470 3.000
208 O25 C28 H282 109.470 3.000
208 O25 C28 C30 109.470 3.000
208 H281 C28 H282 107.900 3.000
208 H281 C28 C30 109.470 3.000
208 H282 C28 C30 109.470 3.000
208 C28 C30 H303 109.470 3.000
208 C28 C30 H302 109.470 3.000
208 C28 C30 H301 109.470 3.000
208 H303 C30 H302 109.470 3.000
208 H303 C30 H301 109.470 3.000
208 H302 C30 H301 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
208 CONST_1 CL23 C16 C27 C31 180.000 0.000 0
208 CONST_2 C16 C27 C31 C29 0.000 0.000 0
208 CONST_3 C27 C31 C29 C24 0.000 0.000 0
208 CONST_4 C31 C29 C24 C6 0.000 0.000 0
208 CONST_5 C29 C24 C6 C1 180.000 0.000 0
208 CONST_6 C24 C6 C16 CL23 180.000 0.000 0
208 var_1 C24 C6 C1 N2 -179.993 20.000 1
208 CONST_7 C6 C1 O5 C7 180.000 0.000 0
208 CONST_8 C1 O5 C7 C26 180.000 0.000 0
208 var_2 O5 C7 C26 H261 4.742 20.000 1
208 CONST_9 C6 C1 N2 C3 180.000 0.000 0
208 CONST_10 C1 N2 C3 C9 180.000 0.000 0
208 CONST_11 N2 C3 C7 O5 0.000 0.000 0
208 var_3 N2 C3 C9 N4 -85.747 20.000 2
208 var_4 C3 C9 N4 C8 85.313 20.000 1
208 CONST_12 C9 N4 C10 C12 180.000 0.000 0
208 CONST_13 N4 C10 C12 C11 0.000 0.000 0
208 CONST_14 C9 N4 C8 C11 180.000 0.000 0
208 CONST_15 N4 C8 C14 C21 180.000 0.000 0
208 CONST_16 C8 C14 C21 C18 0.000 0.000 0
208 CONST_17 N4 C8 C11 C17 180.000 0.000 0
208 CONST_18 C8 C11 C12 C10 0.000 0.000 0
208 CONST_19 C8 C11 C17 C18 0.000 0.000 0
208 CONST_20 C11 C17 C18 C19 180.000 0.000 0
208 CONST_21 C17 C18 C21 C14 0.000 0.000 0
208 var_5 C17 C18 C19 C15 -90.299 20.000 2
208 var_6 C18 C19 C15 O25 -64.997 20.000 3
208 var_7 C19 C15 C13 O22 -59.973 20.000 3
208 var_8 C19 C15 O25 C28 150.018 20.000 1
208 var_9 C15 O25 C28 C30 179.994 20.000 1
208 var_10 O25 C28 C30 H301 179.971 20.000 3
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
208 chir_01 C15 O25 C13 C19 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
208 plan-1 C13 0.020
208 plan-1 C15 0.020
208 plan-1 O22 0.020
208 plan-1 O20 0.020
208 plan-2 C18 0.020
208 plan-2 C19 0.020
208 plan-2 C21 0.020
208 plan-2 C17 0.020
208 plan-2 C14 0.020
208 plan-2 H21 0.020
208 plan-2 C11 0.020
208 plan-2 H17 0.020
208 plan-2 C12 0.020
208 plan-2 C8 0.020
208 plan-2 C10 0.020
208 plan-2 N4 0.020
208 plan-2 H12 0.020
208 plan-2 H10 0.020
208 plan-2 H14 0.020
208 plan-2 C9 0.020
208 plan-3 C3 0.020
208 plan-3 C9 0.020
208 plan-3 C7 0.020
208 plan-3 N2 0.020
208 plan-3 O5 0.020
208 plan-3 C1 0.020
208 plan-3 C26 0.020
208 plan-3 C6 0.020
208 plan-4 C6 0.020
208 plan-4 C1 0.020
208 plan-4 C16 0.020
208 plan-4 C24 0.020
208 plan-4 C27 0.020
208 plan-4 C31 0.020
208 plan-4 C29 0.020
208 plan-4 CL23 0.020
208 plan-4 H27 0.020
208 plan-4 H31 0.020
208 plan-4 H29 0.020
208 plan-4 H24 0.020
# ------------------------------------------------------
|
