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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
3EA 3EA '"2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYL' non-polymer 56 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3EA
#
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
3EA O30 O OC -0.500 0.000 0.000 0.000
3EA C29 C C 0.000 0.162 -0.739 0.996
3EA O31 O OC -0.500 0.761 -1.830 0.874
3EA C28 C CH2 0.000 -0.366 -0.315 2.342
3EA H281 H H 0.000 0.462 -0.243 3.050
3EA H282 H H 0.000 -1.086 -1.054 2.699
3EA N27 N NR5 0.000 -1.022 0.990 2.222
3EA C26 C CR15 0.000 -0.426 2.196 2.470
3EA H26 H H 0.000 0.601 2.328 2.786
3EA C25 C CR15 0.000 -1.302 3.192 2.264
3EA H25 H H 0.000 -1.113 4.251 2.382
3EA C21 C CR56 0.000 -2.564 2.573 1.849
3EA C20 C CR16 0.000 -3.819 3.073 1.496
3EA H20 H H 0.000 -3.999 4.141 1.496
3EA C22 C CR56 0.000 -2.332 1.185 1.839
3EA C23 C CR16 0.000 -3.361 0.322 1.480
3EA H23 H H 0.000 -3.192 -0.748 1.470
3EA C24 C CR16 0.000 -4.596 0.826 1.138
3EA H24 H H 0.000 -5.394 0.149 0.859
3EA C19 C CR6 0.000 -4.829 2.199 1.148
3EA O18 O O2 0.000 -6.054 2.680 0.807
3EA C17 C CH2 0.000 -6.870 1.550 0.496
3EA H171 H H 0.000 -6.937 0.899 1.370
3EA H172 H H 0.000 -6.425 0.998 -0.334
3EA C16 C CH2 0.000 -8.271 2.024 0.103
3EA H161 H H 0.000 -8.202 2.676 -0.770
3EA H162 H H 0.000 -8.714 2.577 0.934
3EA C15 C CH2 0.000 -9.145 0.813 -0.230
3EA H151 H H 0.000 -9.212 0.162 0.645
3EA H152 H H 0.000 -8.699 0.261 -1.060
3EA O14 O O2 0.000 -10.453 1.256 -0.597
3EA C9 C CR6 0.000 -11.179 0.144 -0.880
3EA C10 C CR6 0.000 -12.502 0.268 -1.270
3EA C11 C CH2 0.000 -13.133 1.632 -1.381
3EA H111 H H 0.000 -12.665 2.308 -0.662
3EA H112 H H 0.000 -14.201 1.557 -1.166
3EA C12 C CH2 0.000 -12.932 2.174 -2.798
3EA H121 H H 0.000 -13.399 1.496 -3.516
3EA H122 H H 0.000 -11.863 2.248 -3.011
3EA C13 C CH3 0.000 -13.573 3.558 -2.910
3EA H133 H H 0.000 -13.121 4.218 -2.214
3EA H132 H H 0.000 -13.436 3.936 -3.891
3EA H131 H H 0.000 -14.611 3.488 -2.704
3EA C8 C CR16 0.000 -10.589 -1.112 -0.774
3EA H8 H H 0.000 -9.553 -1.196 -0.468
3EA C7 C CR16 0.000 -11.306 -2.240 -1.055
3EA H7 H H 0.000 -10.840 -3.214 -0.970
3EA C6 C CR56 0.000 -12.642 -2.134 -1.452
3EA C5 C CR56 0.000 -13.246 -0.869 -1.553
3EA C2 C CR5 0.000 -13.669 -3.113 -1.816
3EA N3 N NRD5 0.000 -14.749 -2.453 -2.106
3EA O4 O O2 0.000 -14.519 -1.068 -1.949
3EA C1 C CT 0.000 -13.500 -4.610 -1.858
3EA F34 F F 0.000 -14.662 -5.197 -2.370
3EA F33 F F 0.000 -12.414 -4.933 -2.678
3EA F32 F F 0.000 -13.267 -5.089 -0.565
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
3EA O30 n/a C29 START
3EA C29 O30 C28 .
3EA O31 C29 . .
3EA C28 C29 N27 .
3EA H281 C28 . .
3EA H282 C28 . .
3EA N27 C28 C22 .
3EA C26 N27 C25 .
3EA H26 C26 . .
3EA C25 C26 C21 .
3EA H25 C25 . .
3EA C21 C25 C20 .
3EA C20 C21 H20 .
3EA H20 C20 . .
3EA C22 N27 C23 .
3EA C23 C22 C24 .
3EA H23 C23 . .
3EA C24 C23 C19 .
3EA H24 C24 . .
3EA C19 C24 O18 .
3EA O18 C19 C17 .
3EA C17 O18 C16 .
3EA H171 C17 . .
3EA H172 C17 . .
3EA C16 C17 C15 .
3EA H161 C16 . .
3EA H162 C16 . .
3EA C15 C16 O14 .
3EA H151 C15 . .
3EA H152 C15 . .
3EA O14 C15 C9 .
3EA C9 O14 C8 .
3EA C10 C9 C11 .
3EA C11 C10 C12 .
3EA H111 C11 . .
3EA H112 C11 . .
3EA C12 C11 C13 .
3EA H121 C12 . .
3EA H122 C12 . .
3EA C13 C12 H131 .
3EA H133 C13 . .
3EA H132 C13 . .
3EA H131 C13 . .
3EA C8 C9 C7 .
3EA H8 C8 . .
3EA C7 C8 C6 .
3EA H7 C7 . .
3EA C6 C7 C2 .
3EA C5 C6 . .
3EA C2 C6 C1 .
3EA N3 C2 O4 .
3EA O4 N3 . .
3EA C1 C2 F32 .
3EA F34 C1 . .
3EA F33 C1 . .
3EA F32 C1 . END
3EA C10 C5 . ADD
3EA C5 O4 . ADD
3EA C19 C20 . ADD
3EA C22 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
3EA C13 C12 single 1.513 0.020
3EA H131 C13 single 1.059 0.020
3EA H132 C13 single 1.059 0.020
3EA H133 C13 single 1.059 0.020
3EA C12 C11 single 1.524 0.020
3EA H121 C12 single 1.092 0.020
3EA H122 C12 single 1.092 0.020
3EA C11 C10 single 1.511 0.020
3EA H111 C11 single 1.092 0.020
3EA H112 C11 single 1.092 0.020
3EA C10 C5 double 1.490 0.020
3EA C10 C9 single 1.487 0.020
3EA C5 O4 single 1.329 0.020
3EA C5 C6 single 1.490 0.020
3EA O4 N3 single 1.337 0.020
3EA N3 C2 double 1.350 0.020
3EA C1 C2 single 1.500 0.020
3EA C2 C6 single 1.490 0.020
3EA F34 C1 single 1.320 0.020
3EA F33 C1 single 1.320 0.020
3EA F32 C1 single 1.320 0.020
3EA C6 C7 double 1.390 0.020
3EA C7 C8 single 1.390 0.020
3EA H7 C7 single 1.083 0.020
3EA C8 C9 double 1.390 0.020
3EA H8 C8 single 1.083 0.020
3EA C9 O14 single 1.370 0.020
3EA O14 C15 single 1.426 0.020
3EA C15 C16 single 1.524 0.020
3EA H151 C15 single 1.092 0.020
3EA H152 C15 single 1.092 0.020
3EA C16 C17 single 1.524 0.020
3EA H161 C16 single 1.092 0.020
3EA H162 C16 single 1.092 0.020
3EA C17 O18 single 1.426 0.020
3EA H171 C17 single 1.092 0.020
3EA H172 C17 single 1.092 0.020
3EA O18 C19 single 1.370 0.020
3EA C19 C20 double 1.390 0.020
3EA C19 C24 single 1.390 0.020
3EA C20 C21 single 1.390 0.020
3EA H20 C20 single 1.083 0.020
3EA C24 C23 double 1.390 0.020
3EA H24 C24 single 1.083 0.020
3EA C23 C22 single 1.390 0.020
3EA H23 C23 single 1.083 0.020
3EA C22 C21 double 1.490 0.020
3EA C22 N27 single 1.337 0.020
3EA C21 C25 single 1.440 0.020
3EA C25 C26 double 1.380 0.020
3EA H25 C25 single 1.083 0.020
3EA C26 N27 single 1.337 0.020
3EA H26 C26 single 1.083 0.020
3EA N27 C28 single 1.462 0.020
3EA C28 C29 single 1.510 0.020
3EA H281 C28 single 1.092 0.020
3EA H282 C28 single 1.092 0.020
3EA O31 C29 deloc 1.250 0.020
3EA C29 O30 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
3EA O30 C29 O31 123.000 3.000
3EA O30 C29 C28 118.500 3.000
3EA O31 C29 C28 118.500 3.000
3EA C29 C28 H281 109.470 3.000
3EA C29 C28 H282 109.470 3.000
3EA C29 C28 N27 109.500 3.000
3EA H281 C28 H282 107.900 3.000
3EA H281 C28 N27 109.500 3.000
3EA H282 C28 N27 109.500 3.000
3EA C28 N27 C26 126.000 3.000
3EA C28 N27 C22 126.000 3.000
3EA C26 N27 C22 108.000 3.000
3EA N27 C26 H26 126.000 3.000
3EA N27 C26 C25 108.000 3.000
3EA H26 C26 C25 126.000 3.000
3EA C26 C25 H25 126.000 3.000
3EA C26 C25 C21 108.000 3.000
3EA H25 C25 C21 108.000 3.000
3EA C25 C21 C20 126.000 3.000
3EA C25 C21 C22 120.000 3.000
3EA C20 C21 C22 120.000 3.000
3EA C21 C20 H20 120.000 3.000
3EA C21 C20 C19 120.000 3.000
3EA H20 C20 C19 120.000 3.000
3EA N27 C22 C23 132.000 3.000
3EA N27 C22 C21 108.000 3.000
3EA C23 C22 C21 120.000 3.000
3EA C22 C23 H23 120.000 3.000
3EA C22 C23 C24 120.000 3.000
3EA H23 C23 C24 120.000 3.000
3EA C23 C24 H24 120.000 3.000
3EA C23 C24 C19 120.000 3.000
3EA H24 C24 C19 120.000 3.000
3EA C24 C19 O18 120.000 3.000
3EA C24 C19 C20 120.000 3.000
3EA O18 C19 C20 120.000 3.000
3EA C19 O18 C17 120.000 3.000
3EA O18 C17 H171 109.470 3.000
3EA O18 C17 H172 109.470 3.000
3EA O18 C17 C16 109.470 3.000
3EA H171 C17 H172 107.900 3.000
3EA H171 C17 C16 109.470 3.000
3EA H172 C17 C16 109.470 3.000
3EA C17 C16 H161 109.470 3.000
3EA C17 C16 H162 109.470 3.000
3EA C17 C16 C15 111.000 3.000
3EA H161 C16 H162 107.900 3.000
3EA H161 C16 C15 109.470 3.000
3EA H162 C16 C15 109.470 3.000
3EA C16 C15 H151 109.470 3.000
3EA C16 C15 H152 109.470 3.000
3EA C16 C15 O14 109.470 3.000
3EA H151 C15 H152 107.900 3.000
3EA H151 C15 O14 109.470 3.000
3EA H152 C15 O14 109.470 3.000
3EA C15 O14 C9 120.000 3.000
3EA O14 C9 C10 120.000 3.000
3EA O14 C9 C8 120.000 3.000
3EA C10 C9 C8 120.000 3.000
3EA C9 C10 C11 120.000 3.000
3EA C9 C10 C5 120.000 3.000
3EA C11 C10 C5 120.000 3.000
3EA C10 C11 H111 109.470 3.000
3EA C10 C11 H112 109.470 3.000
3EA C10 C11 C12 109.470 3.000
3EA H111 C11 H112 107.900 3.000
3EA H111 C11 C12 109.470 3.000
3EA H112 C11 C12 109.470 3.000
3EA C11 C12 H121 109.470 3.000
3EA C11 C12 H122 109.470 3.000
3EA C11 C12 C13 111.000 3.000
3EA H121 C12 H122 107.900 3.000
3EA H121 C12 C13 109.470 3.000
3EA H122 C12 C13 109.470 3.000
3EA C12 C13 H133 109.470 3.000
3EA C12 C13 H132 109.470 3.000
3EA C12 C13 H131 109.470 3.000
3EA H133 C13 H132 109.470 3.000
3EA H133 C13 H131 109.470 3.000
3EA H132 C13 H131 109.470 3.000
3EA C9 C8 H8 120.000 3.000
3EA C9 C8 C7 120.000 3.000
3EA H8 C8 C7 120.000 3.000
3EA C8 C7 H7 120.000 3.000
3EA C8 C7 C6 120.000 3.000
3EA H7 C7 C6 120.000 3.000
3EA C7 C6 C5 120.000 3.000
3EA C7 C6 C2 126.000 3.000
3EA C5 C6 C2 108.000 3.000
3EA C6 C5 C10 120.000 3.000
3EA C6 C5 O4 120.000 3.000
3EA C10 C5 O4 120.000 3.000
3EA C6 C2 N3 108.000 3.000
3EA C6 C2 C1 108.000 3.000
3EA N3 C2 C1 108.000 3.000
3EA C2 N3 O4 108.000 3.000
3EA N3 O4 C5 120.000 3.000
3EA C2 C1 F34 109.500 3.000
3EA C2 C1 F33 109.500 3.000
3EA C2 C1 F32 109.500 3.000
3EA F34 C1 F33 109.470 3.000
3EA F34 C1 F32 109.470 3.000
3EA F33 C1 F32 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
3EA var_1 O30 C29 C28 N27 -0.044 20.000 3
3EA var_2 C29 C28 N27 C22 85.003 20.000 1
3EA CONST_1 C28 N27 C26 C25 180.000 0.000 0
3EA CONST_2 N27 C26 C25 C21 0.000 0.000 0
3EA CONST_3 C26 C25 C21 C20 180.000 0.000 0
3EA CONST_4 C25 C21 C20 C19 180.000 0.000 0
3EA CONST_5 C28 N27 C22 C23 0.000 0.000 0
3EA CONST_6 N27 C22 C21 C25 0.000 0.000 0
3EA CONST_7 N27 C22 C23 C24 180.000 0.000 0
3EA CONST_8 C22 C23 C24 C19 0.000 0.000 0
3EA CONST_9 C23 C24 C19 O18 180.000 0.000 0
3EA CONST_10 C24 C19 C20 C21 0.000 0.000 0
3EA var_3 C24 C19 O18 C17 0.026 20.000 1
3EA var_4 C19 O18 C17 C16 179.962 20.000 1
3EA var_5 O18 C17 C16 C15 -179.992 20.000 3
3EA var_6 C17 C16 C15 O14 -179.982 20.000 3
3EA var_7 C16 C15 O14 C9 179.998 20.000 1
3EA var_8 C15 O14 C9 C8 0.027 20.000 1
3EA CONST_11 O14 C9 C10 C11 0.000 0.000 0
3EA CONST_12 C9 C10 C5 C6 0.000 0.000 0
3EA var_9 C9 C10 C11 C12 89.995 20.000 2
3EA var_10 C10 C11 C12 C13 179.975 20.000 3
3EA var_11 C11 C12 C13 H131 -59.986 20.000 3
3EA CONST_13 O14 C9 C8 C7 180.000 0.000 0
3EA CONST_14 C9 C8 C7 C6 0.000 0.000 0
3EA CONST_15 C8 C7 C6 C2 180.000 0.000 0
3EA CONST_16 C7 C6 C5 C10 0.000 0.000 0
3EA CONST_17 C6 C5 O4 N3 0.000 0.000 0
3EA CONST_18 C7 C6 C2 C1 0.000 0.000 0
3EA CONST_19 C6 C2 N3 O4 0.000 0.000 0
3EA CONST_20 C2 N3 O4 C5 0.000 0.000 0
3EA var_12 C6 C2 C1 F32 65.426 20.000 1
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
3EA chir_01 C1 C2 F34 F33 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
3EA plan-1 C10 0.020
3EA plan-1 C11 0.020
3EA plan-1 C5 0.020
3EA plan-1 C9 0.020
3EA plan-1 C7 0.020
3EA plan-1 C8 0.020
3EA plan-1 O4 0.020
3EA plan-1 C6 0.020
3EA plan-1 N3 0.020
3EA plan-1 C2 0.020
3EA plan-1 C1 0.020
3EA plan-1 H7 0.020
3EA plan-1 H8 0.020
3EA plan-1 O14 0.020
3EA plan-2 C19 0.020
3EA plan-2 O18 0.020
3EA plan-2 C20 0.020
3EA plan-2 C24 0.020
3EA plan-2 C23 0.020
3EA plan-2 C21 0.020
3EA plan-2 H20 0.020
3EA plan-2 H24 0.020
3EA plan-2 C22 0.020
3EA plan-2 H23 0.020
3EA plan-2 N27 0.020
3EA plan-2 C25 0.020
3EA plan-2 C26 0.020
3EA plan-2 H25 0.020
3EA plan-2 H26 0.020
3EA plan-2 C28 0.020
3EA plan-3 C29 0.020
3EA plan-3 C28 0.020
3EA plan-3 O31 0.020
3EA plan-3 O30 0.020
# ------------------------------------------------------
|
