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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
O62 O62 '"6-(4-{[3-(2,6-dichlorophenyl)-5-(1-' non-polymer 59 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O62
#
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
O62 O36 O OC -0.500 0.000 0.000 0.000
O62 C34 C C 0.000 -1.237 0.152 -0.113
O62 O35 O OC -0.500 -1.780 0.048 -1.235
O62 C20 C CR6 0.000 -2.054 0.454 1.075
O62 C17 C CR16 0.000 -1.449 0.690 2.301
O62 H17 H H 0.000 -0.369 0.651 2.383
O62 C21 C CR66 0.000 -3.466 0.516 0.976
O62 C26 C CR16 0.000 -4.117 0.296 -0.247
O62 H26 H H 0.000 -3.538 0.073 -1.135
O62 C25 C CR16 0.000 -5.473 0.362 -0.319
O62 H25 H H 0.000 -5.969 0.190 -1.266
O62 C22 C CR66 0.000 -4.229 0.810 2.134
O62 C19 C CR16 0.000 -3.572 1.037 3.357
O62 H19 H H 0.000 -4.148 1.261 4.246
O62 C18 C CR16 0.000 -2.212 0.975 3.426
O62 H18 H H 0.000 -1.719 1.151 4.373
O62 C23 C CR16 0.000 -5.628 0.873 2.041
O62 H23 H H 0.000 -6.224 1.096 2.918
O62 C24 C CR6 0.000 -6.239 0.650 0.821
O62 C27 C CR6 0.000 -7.718 0.716 0.716
O62 C32 C CR16 0.000 -8.341 0.492 -0.510
O62 H32 H H 0.000 -7.747 0.273 -1.389
O62 C31 C CR16 0.000 -9.716 0.549 -0.603
O62 H31 H H 0.000 -10.202 0.366 -1.553
O62 C30 C CR6 0.000 -10.478 0.840 0.521
O62 C29 C CR16 0.000 -9.859 1.069 1.742
O62 H29 H H 0.000 -10.456 1.296 2.617
O62 C28 C CR16 0.000 -8.485 1.008 1.843
O62 H28 H H 0.000 -8.003 1.187 2.796
O62 O33 O O2 0.000 -11.832 0.900 0.425
O62 C37 C CH2 0.000 -12.403 0.655 -0.863
O62 H37 H H 0.000 -12.128 -0.348 -1.197
O62 H37A H H 0.000 -12.024 1.391 -1.575
O62 C3 C CR5 0.000 -13.904 0.764 -0.776
O62 C4 C CR5 0.000 -14.851 -0.286 -0.607
O62 N5 N NRD5 0.000 -16.028 0.288 -0.589
O62 O1 O O2 0.000 -15.938 1.487 -0.718
O62 C2 C CR5 0.000 -14.662 1.881 -0.841
O62 C6 C CH1 0.000 -14.171 3.294 -1.023
O62 H6 H H 0.000 -13.074 3.294 -1.094
O62 C8 C CH3 0.000 -14.605 4.143 0.173
O62 H8B H H 0.000 -14.260 5.137 0.046
O62 H8A H H 0.000 -15.662 4.144 0.241
O62 H8 H H 0.000 -14.196 3.739 1.062
O62 C7 C CH3 0.000 -14.764 3.878 -2.307
O62 H7B H H 0.000 -14.420 4.871 -2.436
O62 H7A H H 0.000 -14.464 3.290 -3.136
O62 H7 H H 0.000 -15.822 3.878 -2.240
O62 C9 C CR6 0.000 -14.562 -1.735 -0.478
O62 C10 C CR6 0.000 -14.973 -2.433 0.658
O62 CL15 CL CL 0.000 -15.830 -1.607 1.922
O62 C14 C CR6 0.000 -13.868 -2.403 -1.486
O62 CL16 CL CL 0.000 -13.345 -1.542 -2.900
O62 C13 C CR16 0.000 -13.603 -3.754 -1.361
O62 H13 H H 0.000 -13.069 -4.275 -2.146
O62 C12 C CR16 0.000 -14.019 -4.440 -0.235
O62 H12 H H 0.000 -13.808 -5.498 -0.141
O62 C11 C CR16 0.000 -14.702 -3.783 0.772
O62 H11 H H 0.000 -15.025 -4.327 1.651
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
O62 O36 n/a C34 START
O62 C34 O36 C20 .
O62 O35 C34 . .
O62 C20 C34 C21 .
O62 C17 C20 H17 .
O62 H17 C17 . .
O62 C21 C20 C22 .
O62 C26 C21 C25 .
O62 H26 C26 . .
O62 C25 C26 H25 .
O62 H25 C25 . .
O62 C22 C21 C23 .
O62 C19 C22 C18 .
O62 H19 C19 . .
O62 C18 C19 H18 .
O62 H18 C18 . .
O62 C23 C22 C24 .
O62 H23 C23 . .
O62 C24 C23 C27 .
O62 C27 C24 C32 .
O62 C32 C27 C31 .
O62 H32 C32 . .
O62 C31 C32 C30 .
O62 H31 C31 . .
O62 C30 C31 O33 .
O62 C29 C30 C28 .
O62 H29 C29 . .
O62 C28 C29 H28 .
O62 H28 C28 . .
O62 O33 C30 C37 .
O62 C37 O33 C3 .
O62 H37 C37 . .
O62 H37A C37 . .
O62 C3 C37 C4 .
O62 C4 C3 C9 .
O62 N5 C4 O1 .
O62 O1 N5 C2 .
O62 C2 O1 C6 .
O62 C6 C2 C7 .
O62 H6 C6 . .
O62 C8 C6 H8 .
O62 H8B C8 . .
O62 H8A C8 . .
O62 H8 C8 . .
O62 C7 C6 H7 .
O62 H7B C7 . .
O62 H7A C7 . .
O62 H7 C7 . .
O62 C9 C4 C14 .
O62 C10 C9 CL15 .
O62 CL15 C10 . .
O62 C14 C9 C13 .
O62 CL16 C14 . .
O62 C13 C14 C12 .
O62 H13 C13 . .
O62 C12 C13 C11 .
O62 H12 C12 . .
O62 C11 C12 H11 .
O62 H11 C11 . END
O62 C2 C3 . ADD
O62 C10 C11 . ADD
O62 C24 C25 . ADD
O62 C27 C28 . ADD
O62 C17 C18 . 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
O62 C2 C3 double 1.490 0.020
O62 C2 O1 single 1.370 0.020
O62 C6 C2 single 1.480 0.020
O62 C3 C37 single 1.510 0.020
O62 C4 C3 single 1.490 0.020
O62 C9 C4 single 1.490 0.020
O62 N5 C4 double 1.350 0.020
O62 C7 C6 single 1.524 0.020
O62 C8 C6 single 1.524 0.020
O62 H6 C6 single 1.099 0.020
O62 C10 C11 double 1.390 0.020
O62 C10 C9 single 1.487 0.020
O62 CL15 C10 single 1.795 0.020
O62 C11 C12 single 1.390 0.020
O62 H11 C11 single 1.083 0.020
O62 C12 C13 double 1.390 0.020
O62 H12 C12 single 1.083 0.020
O62 C13 C14 single 1.390 0.020
O62 H13 C13 single 1.083 0.020
O62 CL16 C14 single 1.795 0.020
O62 C14 C9 double 1.487 0.020
O62 C19 C22 double 1.390 0.020
O62 C22 C21 single 1.490 0.020
O62 C23 C22 single 1.390 0.020
O62 C24 C23 double 1.390 0.020
O62 C24 C25 single 1.390 0.020
O62 C27 C24 single 1.487 0.020
O62 C25 C26 double 1.390 0.020
O62 H25 C25 single 1.083 0.020
O62 C26 C21 single 1.390 0.020
O62 H26 C26 single 1.083 0.020
O62 C27 C28 double 1.390 0.020
O62 C32 C27 single 1.390 0.020
O62 O35 C34 deloc 1.250 0.020
O62 C20 C34 single 1.500 0.020
O62 C34 O36 deloc 1.250 0.020
O62 C37 O33 single 1.426 0.020
O62 H37 C37 single 1.092 0.020
O62 H37A C37 single 1.092 0.020
O62 O1 N5 single 1.337 0.020
O62 H7 C7 single 1.059 0.020
O62 H7A C7 single 1.059 0.020
O62 H7B C7 single 1.059 0.020
O62 H8 C8 single 1.059 0.020
O62 H8A C8 single 1.059 0.020
O62 H8B C8 single 1.059 0.020
O62 C17 C18 double 1.390 0.020
O62 C17 C20 single 1.390 0.020
O62 H17 C17 single 1.083 0.020
O62 C18 C19 single 1.390 0.020
O62 H18 C18 single 1.083 0.020
O62 H19 C19 single 1.083 0.020
O62 C21 C20 double 1.490 0.020
O62 H23 C23 single 1.083 0.020
O62 C28 C29 single 1.390 0.020
O62 H28 C28 single 1.083 0.020
O62 C29 C30 double 1.390 0.020
O62 H29 C29 single 1.083 0.020
O62 C30 C31 single 1.390 0.020
O62 O33 C30 single 1.370 0.020
O62 C31 C32 double 1.390 0.020
O62 H31 C31 single 1.083 0.020
O62 H32 C32 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
O62 O36 C34 O35 123.000 3.000
O62 O36 C34 C20 120.000 3.000
O62 O35 C34 C20 120.000 3.000
O62 C34 C20 C17 120.000 3.000
O62 C34 C20 C21 120.000 3.000
O62 C17 C20 C21 120.000 3.000
O62 C20 C17 H17 120.000 3.000
O62 C20 C17 C18 120.000 3.000
O62 H17 C17 C18 120.000 3.000
O62 C20 C21 C26 120.000 3.000
O62 C20 C21 C22 120.000 3.000
O62 C26 C21 C22 120.000 3.000
O62 C21 C26 H26 120.000 3.000
O62 C21 C26 C25 120.000 3.000
O62 H26 C26 C25 120.000 3.000
O62 C26 C25 H25 120.000 3.000
O62 C26 C25 C24 120.000 3.000
O62 H25 C25 C24 120.000 3.000
O62 C21 C22 C19 120.000 3.000
O62 C21 C22 C23 120.000 3.000
O62 C19 C22 C23 120.000 3.000
O62 C22 C19 H19 120.000 3.000
O62 C22 C19 C18 120.000 3.000
O62 H19 C19 C18 120.000 3.000
O62 C19 C18 H18 120.000 3.000
O62 C19 C18 C17 120.000 3.000
O62 H18 C18 C17 120.000 3.000
O62 C22 C23 H23 120.000 3.000
O62 C22 C23 C24 120.000 3.000
O62 H23 C23 C24 120.000 3.000
O62 C23 C24 C27 120.000 3.000
O62 C23 C24 C25 120.000 3.000
O62 C27 C24 C25 120.000 3.000
O62 C24 C27 C32 120.000 3.000
O62 C24 C27 C28 120.000 3.000
O62 C32 C27 C28 120.000 3.000
O62 C27 C32 H32 120.000 3.000
O62 C27 C32 C31 120.000 3.000
O62 H32 C32 C31 120.000 3.000
O62 C32 C31 H31 120.000 3.000
O62 C32 C31 C30 120.000 3.000
O62 H31 C31 C30 120.000 3.000
O62 C31 C30 C29 120.000 3.000
O62 C31 C30 O33 120.000 3.000
O62 C29 C30 O33 120.000 3.000
O62 C30 C29 H29 120.000 3.000
O62 C30 C29 C28 120.000 3.000
O62 H29 C29 C28 120.000 3.000
O62 C29 C28 H28 120.000 3.000
O62 C29 C28 C27 120.000 3.000
O62 H28 C28 C27 120.000 3.000
O62 C30 O33 C37 120.000 3.000
O62 O33 C37 H37 109.470 3.000
O62 O33 C37 H37A 109.470 3.000
O62 O33 C37 C3 109.500 3.000
O62 H37 C37 H37A 107.900 3.000
O62 H37 C37 C3 109.470 3.000
O62 H37A C37 C3 109.470 3.000
O62 C37 C3 C4 126.000 3.000
O62 C37 C3 C2 126.000 3.000
O62 C4 C3 C2 108.000 3.000
O62 C3 C4 N5 108.000 3.000
O62 C3 C4 C9 126.000 3.000
O62 N5 C4 C9 126.000 3.000
O62 C4 N5 O1 108.000 3.000
O62 N5 O1 C2 120.000 3.000
O62 O1 C2 C6 108.000 3.000
O62 O1 C2 C3 108.000 3.000
O62 C6 C2 C3 126.000 3.000
O62 C2 C6 H6 109.470 3.000
O62 C2 C6 C8 109.470 3.000
O62 C2 C6 C7 109.470 3.000
O62 H6 C6 C8 108.340 3.000
O62 H6 C6 C7 108.340 3.000
O62 C8 C6 C7 111.000 3.000
O62 C6 C8 H8B 109.470 3.000
O62 C6 C8 H8A 109.470 3.000
O62 C6 C8 H8 109.470 3.000
O62 H8B C8 H8A 109.470 3.000
O62 H8B C8 H8 109.470 3.000
O62 H8A C8 H8 109.470 3.000
O62 C6 C7 H7B 109.470 3.000
O62 C6 C7 H7A 109.470 3.000
O62 C6 C7 H7 109.470 3.000
O62 H7B C7 H7A 109.470 3.000
O62 H7B C7 H7 109.470 3.000
O62 H7A C7 H7 109.470 3.000
O62 C4 C9 C10 120.000 3.000
O62 C4 C9 C14 120.000 3.000
O62 C10 C9 C14 120.000 3.000
O62 C9 C10 CL15 120.000 3.000
O62 C9 C10 C11 120.000 3.000
O62 CL15 C10 C11 120.000 3.000
O62 C9 C14 CL16 120.000 3.000
O62 C9 C14 C13 120.000 3.000
O62 CL16 C14 C13 120.000 3.000
O62 C14 C13 H13 120.000 3.000
O62 C14 C13 C12 120.000 3.000
O62 H13 C13 C12 120.000 3.000
O62 C13 C12 H12 120.000 3.000
O62 C13 C12 C11 120.000 3.000
O62 H12 C12 C11 120.000 3.000
O62 C12 C11 H11 120.000 3.000
O62 C12 C11 C10 120.000 3.000
O62 H11 C11 C10 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
O62 var_1 O36 C34 C20 C21 -174.708 20.000 1
O62 CONST_1 C34 C20 C17 C18 180.000 0.000 0
O62 CONST_2 C20 C17 C18 C19 0.000 0.000 0
O62 CONST_3 C34 C20 C21 C22 180.000 0.000 0
O62 CONST_4 C20 C21 C26 C25 180.000 0.000 0
O62 CONST_5 C21 C26 C25 C24 0.000 0.000 0
O62 CONST_6 C20 C21 C22 C23 180.000 0.000 0
O62 CONST_7 C21 C22 C19 C18 0.000 0.000 0
O62 CONST_8 C22 C19 C18 C17 0.000 0.000 0
O62 CONST_9 C21 C22 C23 C24 0.000 0.000 0
O62 CONST_10 C22 C23 C24 C27 180.000 0.000 0
O62 CONST_11 C23 C24 C25 C26 0.000 0.000 0
O62 CONST_12 C23 C24 C27 C32 180.000 0.000 0
O62 CONST_13 C24 C27 C28 C29 180.000 0.000 0
O62 CONST_14 C24 C27 C32 C31 180.000 0.000 0
O62 CONST_15 C27 C32 C31 C30 0.000 0.000 0
O62 CONST_16 C32 C31 C30 O33 180.000 0.000 0
O62 CONST_17 C31 C30 C29 C28 0.000 0.000 0
O62 CONST_18 C30 C29 C28 C27 0.000 0.000 0
O62 var_2 C31 C30 O33 C37 -0.080 20.000 1
O62 var_3 C30 O33 C37 C3 -179.994 20.000 1
O62 var_4 O33 C37 C3 C4 -96.186 20.000 2
O62 CONST_19 C37 C3 C4 C9 0.000 0.000 0
O62 CONST_20 C3 C4 N5 O1 0.000 0.000 0
O62 CONST_21 C4 N5 O1 C2 0.000 0.000 0
O62 CONST_22 N5 O1 C2 C6 180.000 0.000 0
O62 CONST_23 O1 C2 C3 C37 180.000 0.000 0
O62 var_5 O1 C2 C6 C7 -59.999 20.000 1
O62 var_6 C2 C6 C8 H8 59.971 20.000 3
O62 var_7 C2 C6 C7 H7 60.010 20.000 3
O62 var_8 C3 C4 C9 C14 -58.118 20.000 1
O62 CONST_24 C4 C9 C10 CL15 0.000 0.000 0
O62 CONST_25 C9 C10 C11 C12 0.000 0.000 0
O62 CONST_26 C4 C9 C14 C13 180.000 0.000 0
O62 CONST_27 C9 C14 C13 C12 0.000 0.000 0
O62 CONST_28 C14 C13 C12 C11 0.000 0.000 0
O62 CONST_29 C13 C12 C11 C10 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
O62 chir_01 C6 C2 C7 C8 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
O62 plan-1 C2 0.020
O62 plan-1 C3 0.020
O62 plan-1 C6 0.020
O62 plan-1 O1 0.020
O62 plan-1 C4 0.020
O62 plan-1 N5 0.020
O62 plan-1 C37 0.020
O62 plan-1 C9 0.020
O62 plan-2 C10 0.020
O62 plan-2 C11 0.020
O62 plan-2 C9 0.020
O62 plan-2 CL15 0.020
O62 plan-2 C12 0.020
O62 plan-2 C13 0.020
O62 plan-2 C14 0.020
O62 plan-2 H11 0.020
O62 plan-2 H12 0.020
O62 plan-2 H13 0.020
O62 plan-2 CL16 0.020
O62 plan-2 C4 0.020
O62 plan-3 C22 0.020
O62 plan-3 C19 0.020
O62 plan-3 C21 0.020
O62 plan-3 C23 0.020
O62 plan-3 C24 0.020
O62 plan-3 C25 0.020
O62 plan-3 C26 0.020
O62 plan-3 C27 0.020
O62 plan-3 H25 0.020
O62 plan-3 H26 0.020
O62 plan-3 C18 0.020
O62 plan-3 H19 0.020
O62 plan-3 C20 0.020
O62 plan-3 H23 0.020
O62 plan-3 C17 0.020
O62 plan-3 H17 0.020
O62 plan-3 H18 0.020
O62 plan-3 C34 0.020
O62 plan-4 C27 0.020
O62 plan-4 C24 0.020
O62 plan-4 C28 0.020
O62 plan-4 C32 0.020
O62 plan-4 C29 0.020
O62 plan-4 C30 0.020
O62 plan-4 C31 0.020
O62 plan-4 H28 0.020
O62 plan-4 H29 0.020
O62 plan-4 O33 0.020
O62 plan-4 H31 0.020
O62 plan-4 H32 0.020
O62 plan-5 C34 0.020
O62 plan-5 C20 0.020
O62 plan-5 O35 0.020
O62 plan-5 O36 0.020
# ------------------------------------------------------
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