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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
G58 G58 '"N-(2-chloro-6-fluorobenzyl)-1-methy' non-polymer 59 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G58
#
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
G58 O4 O OS 0.000 0.000 0.000 0.000
G58 S2 S ST 0.000 -1.118 0.449 -0.754
G58 O3 O OS 0.000 -1.768 1.672 -0.442
G58 C18 C CH3 0.000 -0.769 0.347 -2.531
G58 H18B H H 0.000 -0.024 1.059 -2.819
G58 H18A H H 0.000 -0.413 -0.625 -2.800
G58 H18 H H 0.000 -1.649 0.544 -3.108
G58 C16 C CR6 0.000 -2.350 -0.781 -0.477
G58 C15 C CR16 0.000 -1.975 -2.072 -0.155
G58 H15 H H 0.000 -0.925 -2.325 -0.074
G58 C14 C CR16 0.000 -2.937 -3.043 0.065
G58 H14 H H 0.000 -2.638 -4.053 0.317
G58 C13 C CR16 0.000 -4.277 -2.726 -0.037
G58 H13 H H 0.000 -5.029 -3.486 0.135
G58 C17 C CR16 0.000 -3.687 -0.455 -0.588
G58 H17 H H 0.000 -3.979 0.554 -0.851
G58 C12 C CR6 0.000 -4.659 -1.426 -0.362
G58 C9 C CR6 0.000 -6.097 -1.080 -0.474
G58 C8 C CR16 0.000 -7.070 -2.052 -0.254
G58 H8 H H 0.000 -6.779 -3.064 -0.002
G58 C7 C CR16 0.000 -8.407 -1.724 -0.358
G58 H7 H H 0.000 -9.164 -2.480 -0.187
G58 C10 C CR16 0.000 -6.481 0.221 -0.799
G58 H10 H H 0.000 -5.729 0.982 -0.967
G58 C11 C CR16 0.000 -7.819 0.536 -0.906
G58 H11 H H 0.000 -8.118 1.544 -1.167
G58 C6 C CR6 0.000 -8.781 -0.432 -0.682
G58 C5 C CH2 0.000 -10.242 -0.080 -0.795
G58 H5 H H 0.000 -10.803 -0.959 -1.121
G58 H5A H H 0.000 -10.367 0.722 -1.525
G58 N3 N N 0.000 -10.741 0.362 0.510
G58 S1 S ST 0.000 -10.785 1.976 0.876
G58 O1 O OS 0.000 -9.822 2.604 0.041
G58 O2 O OS 0.000 -10.764 2.067 2.293
G58 C3 C CR5 0.000 -12.359 2.584 0.362
G58 N2 N NRD5 0.000 -13.090 2.112 -0.658
G58 C2 C CR15 0.000 -14.196 2.799 -0.749
G58 H2 H H 0.000 -14.979 2.642 -1.480
G58 C4 C CR15 0.000 -13.034 3.605 0.922
G58 H4 H H 0.000 -12.714 4.205 1.765
G58 N1 N NR5 0.000 -14.202 3.738 0.222
G58 C1 C CH3 0.000 -15.259 4.721 0.474
G58 H1B H H 0.000 -16.191 4.312 0.186
G58 H1A H H 0.000 -15.277 4.958 1.504
G58 H1 H H 0.000 -15.064 5.595 -0.089
G58 C19 C CH2 0.000 -11.199 -0.625 1.492
G58 H19 H H 0.000 -11.107 -0.207 2.497
G58 H19A H H 0.000 -10.586 -1.525 1.416
G58 C20 C CR6 0.000 -12.640 -0.971 1.220
G58 C25 C CR6 0.000 -12.952 -2.016 0.369
G58 CL1 CL CL 0.000 -11.683 -2.928 -0.387
G58 C24 C CR16 0.000 -14.275 -2.337 0.124
G58 H24 H H 0.000 -14.519 -3.160 -0.536
G58 C23 C CR16 0.000 -15.286 -1.608 0.721
G58 H23 H H 0.000 -16.322 -1.857 0.526
G58 C22 C CR16 0.000 -14.977 -0.560 1.567
G58 H22 H H 0.000 -15.769 0.011 2.034
G58 C21 C CR6 0.000 -13.653 -0.240 1.819
G58 F1 F F 0.000 -13.349 0.783 2.646
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
G58 O4 n/a S2 START
G58 S2 O4 C16 .
G58 O3 S2 . .
G58 C18 S2 H18 .
G58 H18B C18 . .
G58 H18A C18 . .
G58 H18 C18 . .
G58 C16 S2 C17 .
G58 C15 C16 C14 .
G58 H15 C15 . .
G58 C14 C15 C13 .
G58 H14 C14 . .
G58 C13 C14 H13 .
G58 H13 C13 . .
G58 C17 C16 C12 .
G58 H17 C17 . .
G58 C12 C17 C9 .
G58 C9 C12 C10 .
G58 C8 C9 C7 .
G58 H8 C8 . .
G58 C7 C8 H7 .
G58 H7 C7 . .
G58 C10 C9 C11 .
G58 H10 C10 . .
G58 C11 C10 C6 .
G58 H11 C11 . .
G58 C6 C11 C5 .
G58 C5 C6 N3 .
G58 H5 C5 . .
G58 H5A C5 . .
G58 N3 C5 C19 .
G58 S1 N3 C3 .
G58 O1 S1 . .
G58 O2 S1 . .
G58 C3 S1 C4 .
G58 N2 C3 C2 .
G58 C2 N2 H2 .
G58 H2 C2 . .
G58 C4 C3 N1 .
G58 H4 C4 . .
G58 N1 C4 C1 .
G58 C1 N1 H1 .
G58 H1B C1 . .
G58 H1A C1 . .
G58 H1 C1 . .
G58 C19 N3 C20 .
G58 H19 C19 . .
G58 H19A C19 . .
G58 C20 C19 C25 .
G58 C25 C20 C24 .
G58 CL1 C25 . .
G58 C24 C25 C23 .
G58 H24 C24 . .
G58 C23 C24 C22 .
G58 H23 C23 . .
G58 C22 C23 C21 .
G58 H22 C22 . .
G58 C21 C22 F1 .
G58 F1 C21 . END
G58 N1 C2 . ADD
G58 C6 C7 . ADD
G58 C12 C13 . ADD
G58 C20 C21 . 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
G58 C1 N1 single 1.485 0.020
G58 H1 C1 single 1.059 0.020
G58 H1A C1 single 1.059 0.020
G58 H1B C1 single 1.059 0.020
G58 F1 C21 single 1.345 0.020
G58 N1 C2 single 1.337 0.020
G58 N1 C4 single 1.337 0.020
G58 O1 S1 double 1.436 0.020
G58 C3 S1 single 1.645 0.020
G58 S1 N3 single 1.520 0.020
G58 O2 S1 double 1.436 0.020
G58 CL1 C25 single 1.795 0.020
G58 C2 N2 double 1.350 0.020
G58 H2 C2 single 1.083 0.020
G58 N2 C3 single 1.350 0.020
G58 C18 S2 single 1.662 0.020
G58 O3 S2 double 1.436 0.020
G58 C16 S2 single 1.595 0.020
G58 S2 O4 double 1.436 0.020
G58 C4 C3 double 1.387 0.020
G58 N3 C5 single 1.455 0.020
G58 C19 N3 single 1.455 0.020
G58 H4 C4 single 1.083 0.020
G58 C5 C6 single 1.511 0.020
G58 H5 C5 single 1.092 0.020
G58 H5A C5 single 1.092 0.020
G58 C6 C11 double 1.390 0.020
G58 C6 C7 single 1.390 0.020
G58 C7 C8 double 1.390 0.020
G58 H7 C7 single 1.083 0.020
G58 C8 C9 single 1.390 0.020
G58 H8 C8 single 1.083 0.020
G58 C10 C9 double 1.390 0.020
G58 C9 C12 single 1.487 0.020
G58 C11 C10 single 1.390 0.020
G58 H10 C10 single 1.083 0.020
G58 H11 C11 single 1.083 0.020
G58 C12 C17 double 1.390 0.020
G58 C12 C13 single 1.390 0.020
G58 C13 C14 double 1.390 0.020
G58 H13 C13 single 1.083 0.020
G58 C14 C15 single 1.390 0.020
G58 H14 C14 single 1.083 0.020
G58 C15 C16 double 1.390 0.020
G58 H15 C15 single 1.083 0.020
G58 C17 C16 single 1.390 0.020
G58 H17 C17 single 1.083 0.020
G58 H18 C18 single 1.059 0.020
G58 H18A C18 single 1.059 0.020
G58 H18B C18 single 1.059 0.020
G58 C20 C19 single 1.511 0.020
G58 H19 C19 single 1.092 0.020
G58 H19A C19 single 1.092 0.020
G58 C20 C21 double 1.487 0.020
G58 C25 C20 single 1.487 0.020
G58 C21 C22 single 1.390 0.020
G58 C22 C23 double 1.390 0.020
G58 H22 C22 single 1.083 0.020
G58 C23 C24 single 1.390 0.020
G58 H23 C23 single 1.083 0.020
G58 C24 C25 double 1.390 0.020
G58 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
G58 O4 S2 O3 109.500 3.000
G58 O4 S2 C18 109.500 3.000
G58 O4 S2 C16 109.500 3.000
G58 O3 S2 C18 109.500 3.000
G58 O3 S2 C16 109.500 3.000
G58 C18 S2 C16 109.500 3.000
G58 S2 C18 H18B 109.500 3.000
G58 S2 C18 H18A 109.500 3.000
G58 S2 C18 H18 109.500 3.000
G58 H18B C18 H18A 109.470 3.000
G58 H18B C18 H18 109.470 3.000
G58 H18A C18 H18 109.470 3.000
G58 S2 C16 C15 120.000 3.000
G58 S2 C16 C17 120.000 3.000
G58 C15 C16 C17 120.000 3.000
G58 C16 C15 H15 120.000 3.000
G58 C16 C15 C14 120.000 3.000
G58 H15 C15 C14 120.000 3.000
G58 C15 C14 H14 120.000 3.000
G58 C15 C14 C13 120.000 3.000
G58 H14 C14 C13 120.000 3.000
G58 C14 C13 H13 120.000 3.000
G58 C14 C13 C12 120.000 3.000
G58 H13 C13 C12 120.000 3.000
G58 C16 C17 H17 120.000 3.000
G58 C16 C17 C12 120.000 3.000
G58 H17 C17 C12 120.000 3.000
G58 C17 C12 C9 120.000 3.000
G58 C17 C12 C13 120.000 3.000
G58 C9 C12 C13 120.000 3.000
G58 C12 C9 C8 120.000 3.000
G58 C12 C9 C10 120.000 3.000
G58 C8 C9 C10 120.000 3.000
G58 C9 C8 H8 120.000 3.000
G58 C9 C8 C7 120.000 3.000
G58 H8 C8 C7 120.000 3.000
G58 C8 C7 H7 120.000 3.000
G58 C8 C7 C6 120.000 3.000
G58 H7 C7 C6 120.000 3.000
G58 C9 C10 H10 120.000 3.000
G58 C9 C10 C11 120.000 3.000
G58 H10 C10 C11 120.000 3.000
G58 C10 C11 H11 120.000 3.000
G58 C10 C11 C6 120.000 3.000
G58 H11 C11 C6 120.000 3.000
G58 C11 C6 C5 120.000 3.000
G58 C11 C6 C7 120.000 3.000
G58 C5 C6 C7 120.000 3.000
G58 C6 C5 H5 109.470 3.000
G58 C6 C5 H5A 109.470 3.000
G58 C6 C5 N3 109.470 3.000
G58 H5 C5 H5A 107.900 3.000
G58 H5 C5 N3 109.470 3.000
G58 H5A C5 N3 109.470 3.000
G58 C5 N3 S1 120.000 3.000
G58 C5 N3 C19 120.000 3.000
G58 S1 N3 C19 120.000 3.000
G58 N3 S1 O1 109.500 3.000
G58 N3 S1 O2 109.500 3.000
G58 N3 S1 C3 109.500 3.000
G58 O1 S1 O2 109.500 3.000
G58 O1 S1 C3 109.500 3.000
G58 O2 S1 C3 109.500 3.000
G58 S1 C3 N2 108.000 3.000
G58 S1 C3 C4 108.000 3.000
G58 N2 C3 C4 108.000 3.000
G58 C3 N2 C2 108.000 3.000
G58 N2 C2 H2 126.000 3.000
G58 N2 C2 N1 108.000 3.000
G58 H2 C2 N1 126.000 3.000
G58 C3 C4 H4 126.000 3.000
G58 C3 C4 N1 108.000 3.000
G58 H4 C4 N1 126.000 3.000
G58 C4 N1 C1 126.000 3.000
G58 C4 N1 C2 108.000 3.000
G58 C1 N1 C2 126.000 3.000
G58 N1 C1 H1B 109.470 3.000
G58 N1 C1 H1A 109.470 3.000
G58 N1 C1 H1 109.470 3.000
G58 H1B C1 H1A 109.470 3.000
G58 H1B C1 H1 109.470 3.000
G58 H1A C1 H1 109.470 3.000
G58 N3 C19 H19 109.470 3.000
G58 N3 C19 H19A 109.470 3.000
G58 N3 C19 C20 109.470 3.000
G58 H19 C19 H19A 107.900 3.000
G58 H19 C19 C20 109.470 3.000
G58 H19A C19 C20 109.470 3.000
G58 C19 C20 C25 120.000 3.000
G58 C19 C20 C21 120.000 3.000
G58 C25 C20 C21 120.000 3.000
G58 C20 C25 CL1 120.000 3.000
G58 C20 C25 C24 120.000 3.000
G58 CL1 C25 C24 120.000 3.000
G58 C25 C24 H24 120.000 3.000
G58 C25 C24 C23 120.000 3.000
G58 H24 C24 C23 120.000 3.000
G58 C24 C23 H23 120.000 3.000
G58 C24 C23 C22 120.000 3.000
G58 H23 C23 C22 120.000 3.000
G58 C23 C22 H22 120.000 3.000
G58 C23 C22 C21 120.000 3.000
G58 H22 C22 C21 120.000 3.000
G58 C22 C21 F1 120.000 3.000
G58 C22 C21 C20 120.000 3.000
G58 F1 C21 C20 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
G58 var_1 O4 S2 C18 H18 171.616 20.000 1
G58 var_2 O4 S2 C16 C17 154.227 20.000 1
G58 CONST_1 S2 C16 C15 C14 180.000 0.000 0
G58 CONST_2 C16 C15 C14 C13 0.000 0.000 0
G58 CONST_3 C15 C14 C13 C12 0.000 0.000 0
G58 CONST_4 S2 C16 C17 C12 180.000 0.000 0
G58 CONST_5 C16 C17 C12 C9 180.000 0.000 0
G58 CONST_6 C17 C12 C13 C14 0.000 0.000 0
G58 CONST_7 C17 C12 C9 C10 0.000 0.000 0
G58 CONST_8 C12 C9 C8 C7 180.000 0.000 0
G58 CONST_9 C9 C8 C7 C6 0.000 0.000 0
G58 CONST_10 C12 C9 C10 C11 180.000 0.000 0
G58 CONST_11 C9 C10 C11 C6 0.000 0.000 0
G58 CONST_12 C10 C11 C6 C5 180.000 0.000 0
G58 CONST_13 C11 C6 C7 C8 0.000 0.000 0
G58 var_3 C11 C6 C5 N3 -90.263 20.000 2
G58 var_4 C6 C5 N3 C19 -84.994 20.000 1
G58 var_5 C5 N3 S1 C3 90.044 20.000 1
G58 var_6 N3 S1 C3 C4 150.281 20.000 1
G58 CONST_14 S1 C3 N2 C2 180.000 0.000 0
G58 CONST_15 C3 N2 C2 N1 0.000 0.000 0
G58 CONST_16 S1 C3 C4 N1 180.000 0.000 0
G58 CONST_17 C3 C4 N1 C1 180.000 0.000 0
G58 CONST_18 C4 N1 C2 N2 0.000 0.000 0
G58 var_7 C4 N1 C1 H1 90.009 20.000 1
G58 var_8 C5 N3 C19 C20 -85.027 20.000 1
G58 var_9 N3 C19 C20 C25 90.044 20.000 2
G58 CONST_19 C19 C20 C21 C22 180.000 0.000 0
G58 CONST_20 C19 C20 C25 C24 180.000 0.000 0
G58 CONST_21 C20 C25 C24 C23 0.000 0.000 0
G58 CONST_22 C25 C24 C23 C22 0.000 0.000 0
G58 CONST_23 C24 C23 C22 C21 0.000 0.000 0
G58 CONST_24 C23 C22 C21 F1 180.000 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
G58 chir_01 S1 O1 O2 C3 negativ
G58 chir_02 S2 O3 O4 C16 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
G58 plan-1 N1 0.020
G58 plan-1 C1 0.020
G58 plan-1 C2 0.020
G58 plan-1 C4 0.020
G58 plan-1 N2 0.020
G58 plan-1 C3 0.020
G58 plan-1 H2 0.020
G58 plan-1 S1 0.020
G58 plan-1 H4 0.020
G58 plan-2 N3 0.020
G58 plan-2 S1 0.020
G58 plan-2 C5 0.020
G58 plan-2 C19 0.020
G58 plan-3 C6 0.020
G58 plan-3 C5 0.020
G58 plan-3 C7 0.020
G58 plan-3 C11 0.020
G58 plan-3 C8 0.020
G58 plan-3 C9 0.020
G58 plan-3 C10 0.020
G58 plan-3 H7 0.020
G58 plan-3 H8 0.020
G58 plan-3 C12 0.020
G58 plan-3 H10 0.020
G58 plan-3 H11 0.020
G58 plan-4 C12 0.020
G58 plan-4 C9 0.020
G58 plan-4 C13 0.020
G58 plan-4 C17 0.020
G58 plan-4 C14 0.020
G58 plan-4 C15 0.020
G58 plan-4 C16 0.020
G58 plan-4 H13 0.020
G58 plan-4 H14 0.020
G58 plan-4 H15 0.020
G58 plan-4 S2 0.020
G58 plan-4 H17 0.020
G58 plan-5 C20 0.020
G58 plan-5 C19 0.020
G58 plan-5 C21 0.020
G58 plan-5 C25 0.020
G58 plan-5 C22 0.020
G58 plan-5 C23 0.020
G58 plan-5 C24 0.020
G58 plan-5 F1 0.020
G58 plan-5 H22 0.020
G58 plan-5 H23 0.020
G58 plan-5 H24 0.020
G58 plan-5 CL1 0.020
# ------------------------------------------------------
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