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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
O90 O90 '"{3-chloro-4-[(3-{[7-propyl-3-(trifl' non-polymer 52 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O90
#
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
O90 O52 O OC -0.500 0.000 0.000 0.000
O90 C50 C C 0.000 -1.188 -0.393 -0.023
O90 O51 O OC -0.500 -1.786 -0.509 -1.116
O90 C47 C CH2 0.000 -1.896 -0.724 1.264
O90 H47 H H 0.000 -1.922 0.162 1.903
O90 H47A H H 0.000 -1.362 -1.526 1.777
O90 C1 C CR6 0.000 -3.305 -1.169 0.962
O90 C8 C CR16 0.000 -4.326 -0.239 0.914
O90 H8 H H 0.000 -4.113 0.808 1.089
O90 C6 C CR16 0.000 -5.619 -0.643 0.642
O90 H6 H H 0.000 -6.419 0.086 0.605
O90 C5 C CR6 0.000 -5.892 -1.987 0.417
O90 C4 C CR6 0.000 -4.862 -2.920 0.467
O90 CL46 CL CL 0.000 -5.197 -4.600 0.186
O90 C2 C CR16 0.000 -3.572 -2.508 0.739
O90 H2 H H 0.000 -2.769 -3.234 0.778
O90 S10 S S2 0.000 -7.540 -2.507 0.070
O90 C11 C CH2 0.000 -8.477 -0.955 0.119
O90 H11 H H 0.000 -8.084 -0.270 -0.635
O90 H11A H H 0.000 -8.378 -0.502 1.108
O90 C14 C CH2 0.000 -9.952 -1.241 -0.168
O90 H14 H H 0.000 -10.343 -1.928 0.586
O90 H14A H H 0.000 -10.049 -1.695 -1.156
O90 C17 C CH2 0.000 -10.743 0.069 -0.127
O90 H17 H H 0.000 -10.350 0.754 -0.881
O90 H17A H H 0.000 -10.644 0.522 0.862
O90 O20 O O2 0.000 -12.120 -0.198 -0.395
O90 C21 C CR6 0.000 -12.966 0.865 -0.395
O90 C27 C CR16 0.000 -12.472 2.141 -0.136
O90 H27 H H 0.000 -11.417 2.278 0.070
O90 C25 C CR16 0.000 -13.308 3.220 -0.139
O90 H25 H H 0.000 -12.915 4.211 0.053
O90 C24 C CR56 0.000 -14.671 3.045 -0.391
O90 C29 C CR5 0.000 -15.813 3.959 -0.462
O90 C32 C CT 0.000 -15.774 5.451 -0.256
O90 F35 F F 0.000 -15.545 6.085 -1.482
O90 F34 F F 0.000 -14.744 5.772 0.635
O90 F33 F F 0.000 -16.998 5.881 0.270
O90 N30 N NRD5 0.000 -16.864 3.248 -0.733
O90 O31 O O2 0.000 -16.502 1.887 -0.854
O90 C23 C CR56 0.000 -15.176 1.758 -0.648
O90 C22 C CR6 0.000 -14.312 0.672 -0.648
O90 C36 C CH2 0.000 -14.840 -0.714 -0.922
O90 H36 H H 0.000 -14.060 -1.312 -1.399
O90 H36A H H 0.000 -15.704 -0.649 -1.587
O90 C39 C CH2 0.000 -15.255 -1.371 0.395
O90 H39 H H 0.000 -16.034 -0.771 0.870
O90 H39A H H 0.000 -14.390 -1.434 1.058
O90 C42 C CH3 0.000 -15.790 -2.777 0.117
O90 H42B H H 0.000 -16.631 -2.718 -0.527
O90 H42A H H 0.000 -15.036 -3.361 -0.345
O90 H42 H H 0.000 -16.079 -3.236 1.028
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
O90 O52 n/a C50 START
O90 C50 O52 C47 .
O90 O51 C50 . .
O90 C47 C50 C1 .
O90 H47 C47 . .
O90 H47A C47 . .
O90 C1 C47 C8 .
O90 C8 C1 C6 .
O90 H8 C8 . .
O90 C6 C8 C5 .
O90 H6 C6 . .
O90 C5 C6 S10 .
O90 C4 C5 C2 .
O90 CL46 C4 . .
O90 C2 C4 H2 .
O90 H2 C2 . .
O90 S10 C5 C11 .
O90 C11 S10 C14 .
O90 H11 C11 . .
O90 H11A C11 . .
O90 C14 C11 C17 .
O90 H14 C14 . .
O90 H14A C14 . .
O90 C17 C14 O20 .
O90 H17 C17 . .
O90 H17A C17 . .
O90 O20 C17 C21 .
O90 C21 O20 C27 .
O90 C27 C21 C25 .
O90 H27 C27 . .
O90 C25 C27 C24 .
O90 H25 C25 . .
O90 C24 C25 C29 .
O90 C29 C24 N30 .
O90 C32 C29 F33 .
O90 F35 C32 . .
O90 F34 C32 . .
O90 F33 C32 . .
O90 N30 C29 O31 .
O90 O31 N30 C23 .
O90 C23 O31 C22 .
O90 C22 C23 C36 .
O90 C36 C22 C39 .
O90 H36 C36 . .
O90 H36A C36 . .
O90 C39 C36 C42 .
O90 H39 C39 . .
O90 H39A C39 . .
O90 C42 C39 H42 .
O90 H42B C42 . .
O90 H42A C42 . .
O90 H42 C42 . END
O90 C1 C2 . ADD
O90 C21 C22 . ADD
O90 C23 C24 . 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
O90 C8 C1 double 1.390 0.020
O90 C1 C47 single 1.511 0.020
O90 C1 C2 single 1.390 0.020
O90 C2 C4 double 1.390 0.020
O90 H2 C2 single 1.083 0.020
O90 C4 C5 single 1.487 0.020
O90 CL46 C4 single 1.795 0.020
O90 C5 C6 double 1.390 0.020
O90 S10 C5 single 1.695 0.020
O90 C6 C8 single 1.390 0.020
O90 H6 C6 single 1.083 0.020
O90 H8 C8 single 1.083 0.020
O90 C11 S10 single 1.762 0.020
O90 C14 C11 single 1.524 0.020
O90 H11 C11 single 1.092 0.020
O90 H11A C11 single 1.092 0.020
O90 C17 C14 single 1.524 0.020
O90 H14 C14 single 1.092 0.020
O90 H14A C14 single 1.092 0.020
O90 O20 C17 single 1.426 0.020
O90 H17 C17 single 1.092 0.020
O90 H17A C17 single 1.092 0.020
O90 C21 O20 single 1.370 0.020
O90 C27 C21 double 1.390 0.020
O90 C21 C22 single 1.487 0.020
O90 C22 C23 double 1.490 0.020
O90 C36 C22 single 1.511 0.020
O90 C23 C24 single 1.490 0.020
O90 C23 O31 single 1.329 0.020
O90 C29 C24 single 1.490 0.020
O90 C24 C25 double 1.390 0.020
O90 C25 C27 single 1.390 0.020
O90 H25 C25 single 1.083 0.020
O90 H27 C27 single 1.083 0.020
O90 C32 C29 single 1.500 0.020
O90 N30 C29 double 1.350 0.020
O90 O31 N30 single 1.337 0.020
O90 F34 C32 single 1.320 0.020
O90 F33 C32 single 1.320 0.020
O90 F35 C32 single 1.320 0.020
O90 C39 C36 single 1.524 0.020
O90 H36 C36 single 1.092 0.020
O90 H36A C36 single 1.092 0.020
O90 C42 C39 single 1.513 0.020
O90 H39 C39 single 1.092 0.020
O90 H39A C39 single 1.092 0.020
O90 H42 C42 single 1.059 0.020
O90 H42A C42 single 1.059 0.020
O90 H42B C42 single 1.059 0.020
O90 C47 C50 single 1.510 0.020
O90 H47 C47 single 1.092 0.020
O90 H47A C47 single 1.092 0.020
O90 O51 C50 deloc 1.250 0.020
O90 C50 O52 deloc 1.250 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
O90 O52 C50 O51 123.000 3.000
O90 O52 C50 C47 118.500 3.000
O90 O51 C50 C47 118.500 3.000
O90 C50 C47 H47 109.470 3.000
O90 C50 C47 H47A 109.470 3.000
O90 C50 C47 C1 109.470 3.000
O90 H47 C47 H47A 107.900 3.000
O90 H47 C47 C1 109.470 3.000
O90 H47A C47 C1 109.470 3.000
O90 C47 C1 C8 120.000 3.000
O90 C47 C1 C2 120.000 3.000
O90 C8 C1 C2 120.000 3.000
O90 C1 C8 H8 120.000 3.000
O90 C1 C8 C6 120.000 3.000
O90 H8 C8 C6 120.000 3.000
O90 C8 C6 H6 120.000 3.000
O90 C8 C6 C5 120.000 3.000
O90 H6 C6 C5 120.000 3.000
O90 C6 C5 C4 120.000 3.000
O90 C6 C5 S10 120.000 3.000
O90 C4 C5 S10 120.000 3.000
O90 C5 C4 CL46 120.000 3.000
O90 C5 C4 C2 120.000 3.000
O90 CL46 C4 C2 120.000 3.000
O90 C4 C2 H2 120.000 3.000
O90 C4 C2 C1 120.000 3.000
O90 H2 C2 C1 120.000 3.000
O90 C5 S10 C11 102.989 3.000
O90 S10 C11 H11 109.500 3.000
O90 S10 C11 H11A 109.500 3.000
O90 S10 C11 C14 109.500 3.000
O90 H11 C11 H11A 107.900 3.000
O90 H11 C11 C14 109.470 3.000
O90 H11A C11 C14 109.470 3.000
O90 C11 C14 H14 109.470 3.000
O90 C11 C14 H14A 109.470 3.000
O90 C11 C14 C17 111.000 3.000
O90 H14 C14 H14A 107.900 3.000
O90 H14 C14 C17 109.470 3.000
O90 H14A C14 C17 109.470 3.000
O90 C14 C17 H17 109.470 3.000
O90 C14 C17 H17A 109.470 3.000
O90 C14 C17 O20 109.470 3.000
O90 H17 C17 H17A 107.900 3.000
O90 H17 C17 O20 109.470 3.000
O90 H17A C17 O20 109.470 3.000
O90 C17 O20 C21 120.000 3.000
O90 O20 C21 C27 120.000 3.000
O90 O20 C21 C22 120.000 3.000
O90 C27 C21 C22 120.000 3.000
O90 C21 C27 H27 120.000 3.000
O90 C21 C27 C25 120.000 3.000
O90 H27 C27 C25 120.000 3.000
O90 C27 C25 H25 120.000 3.000
O90 C27 C25 C24 120.000 3.000
O90 H25 C25 C24 120.000 3.000
O90 C25 C24 C29 126.000 3.000
O90 C25 C24 C23 120.000 3.000
O90 C29 C24 C23 108.000 3.000
O90 C24 C29 C32 108.000 3.000
O90 C24 C29 N30 108.000 3.000
O90 C32 C29 N30 108.000 3.000
O90 C29 C32 F35 109.500 3.000
O90 C29 C32 F34 109.500 3.000
O90 C29 C32 F33 109.500 3.000
O90 F35 C32 F34 109.470 3.000
O90 F35 C32 F33 109.470 3.000
O90 F34 C32 F33 109.470 3.000
O90 C29 N30 O31 108.000 3.000
O90 N30 O31 C23 120.000 3.000
O90 O31 C23 C22 120.000 3.000
O90 O31 C23 C24 120.000 3.000
O90 C22 C23 C24 120.000 3.000
O90 C23 C22 C36 120.000 3.000
O90 C23 C22 C21 120.000 3.000
O90 C36 C22 C21 120.000 3.000
O90 C22 C36 H36 109.470 3.000
O90 C22 C36 H36A 109.470 3.000
O90 C22 C36 C39 109.470 3.000
O90 H36 C36 H36A 107.900 3.000
O90 H36 C36 C39 109.470 3.000
O90 H36A C36 C39 109.470 3.000
O90 C36 C39 H39 109.470 3.000
O90 C36 C39 H39A 109.470 3.000
O90 C36 C39 C42 111.000 3.000
O90 H39 C39 H39A 107.900 3.000
O90 H39 C39 C42 109.470 3.000
O90 H39A C39 C42 109.470 3.000
O90 C39 C42 H42B 109.470 3.000
O90 C39 C42 H42A 109.470 3.000
O90 C39 C42 H42 109.470 3.000
O90 H42B C42 H42A 109.470 3.000
O90 H42B C42 H42 109.470 3.000
O90 H42A C42 H42 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
O90 var_1 O52 C50 C47 C1 179.991 20.000 3
O90 var_2 C50 C47 C1 C8 -90.267 20.000 2
O90 CONST_1 C47 C1 C2 C4 180.000 0.000 0
O90 CONST_2 C47 C1 C8 C6 180.000 0.000 0
O90 CONST_3 C1 C8 C6 C5 0.000 0.000 0
O90 CONST_4 C8 C6 C5 S10 180.000 0.000 0
O90 CONST_5 C6 C5 C4 C2 0.000 0.000 0
O90 CONST_6 C5 C4 C2 C1 0.000 0.000 0
O90 var_3 C6 C5 S10 C11 0.019 20.000 1
O90 var_4 C5 S10 C11 C14 179.972 20.000 1
O90 var_5 S10 C11 C14 C17 -179.999 20.000 3
O90 var_6 C11 C14 C17 O20 -179.993 20.000 3
O90 var_7 C14 C17 O20 C21 179.986 20.000 1
O90 var_8 C17 O20 C21 C27 -0.276 20.000 1
O90 CONST_7 O20 C21 C22 C23 180.000 0.000 0
O90 CONST_8 O20 C21 C27 C25 180.000 0.000 0
O90 CONST_9 C21 C27 C25 C24 0.000 0.000 0
O90 CONST_10 C27 C25 C24 C29 180.000 0.000 0
O90 CONST_11 C25 C24 C29 N30 180.000 0.000 0
O90 var_9 C24 C29 C32 F33 -150.011 20.000 1
O90 CONST_12 C24 C29 N30 O31 0.000 0.000 0
O90 CONST_13 C29 N30 O31 C23 0.000 0.000 0
O90 CONST_14 N30 O31 C23 C22 180.000 0.000 0
O90 CONST_15 O31 C23 C24 C25 180.000 0.000 0
O90 CONST_16 O31 C23 C22 C36 0.000 0.000 0
O90 var_10 C23 C22 C36 C39 -89.989 20.000 2
O90 var_11 C22 C36 C39 C42 179.981 20.000 3
O90 var_12 C36 C39 C42 H42 179.983 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
O90 chir_01 C32 C29 F33 F34 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
O90 plan-1 C1 0.020
O90 plan-1 C2 0.020
O90 plan-1 C8 0.020
O90 plan-1 C47 0.020
O90 plan-1 C4 0.020
O90 plan-1 C5 0.020
O90 plan-1 C6 0.020
O90 plan-1 H2 0.020
O90 plan-1 CL46 0.020
O90 plan-1 S10 0.020
O90 plan-1 H6 0.020
O90 plan-1 H8 0.020
O90 plan-2 C21 0.020
O90 plan-2 O20 0.020
O90 plan-2 C22 0.020
O90 plan-2 C27 0.020
O90 plan-2 C25 0.020
O90 plan-2 C23 0.020
O90 plan-2 C36 0.020
O90 plan-2 C24 0.020
O90 plan-2 O31 0.020
O90 plan-2 C29 0.020
O90 plan-2 N30 0.020
O90 plan-2 H25 0.020
O90 plan-2 H27 0.020
O90 plan-2 C32 0.020
O90 plan-3 C50 0.020
O90 plan-3 C47 0.020
O90 plan-3 O51 0.020
O90 plan-3 O52 0.020
# ------------------------------------------------------
|
