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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
3AS 3AS '(3aS,4R,9bR)-2,2-difluoro-4-(4-hydro' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AS
#
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
3AS F24 F F 0.000 0.000 0.000 0.000
3AS C22 C CT 0.000 -1.337 0.207 -0.355
3AS F23 F F 0.000 -1.447 0.351 -1.742
3AS C21 C CH2 0.000 -1.882 1.461 0.350
3AS H211 H H 0.000 -2.240 2.191 -0.379
3AS H212 H H 0.000 -1.114 1.920 0.975
3AS C17 C CH1 0.000 -3.059 0.995 1.235
3AS H17 H H 0.000 -3.084 1.549 2.184
3AS C19 C CR6 0.000 -4.336 1.190 0.459
3AS C4 C CR6 0.000 -5.215 0.153 0.212
3AS C3 C CR6 0.000 -6.381 0.384 -0.510
3AS C26 C CH2 0.000 -7.336 -0.750 -0.776
3AS H261 H H 0.000 -7.687 -1.161 0.173
3AS H262 H H 0.000 -6.824 -1.531 -1.342
3AS O27 O O2 0.000 -8.450 -0.268 -1.529
3AS C28 C CH3 0.000 -9.421 -1.270 -1.838
3AS H283 H H 0.000 -9.806 -1.678 -0.940
3AS H282 H H 0.000 -10.212 -0.837 -2.395
3AS H281 H H 0.000 -8.968 -2.039 -2.409
3AS C2 C CR16 0.000 -6.667 1.649 -0.982
3AS H2 H H 0.000 -7.576 1.827 -1.543
3AS C20 C CR16 0.000 -4.625 2.461 -0.017
3AS H20 H H 0.000 -3.939 3.278 0.175
3AS C1 C CR6 0.000 -5.786 2.691 -0.736
3AS O29 O OH1 0.000 -6.060 3.939 -1.203
3AS H29 H H 0.000 -6.569 4.426 -0.541
3AS C25 C CH2 0.000 -2.202 -0.979 0.124
3AS H251 H H 0.000 -1.608 -1.882 0.282
3AS H252 H H 0.000 -3.017 -1.197 -0.569
3AS C15 C CH1 0.000 -2.784 -0.502 1.472
3AS H15 H H 0.000 -2.057 -0.642 2.285
3AS C6 C CH1 0.000 -4.084 -1.237 1.773
3AS H6 H H 0.000 -4.552 -0.803 2.667
3AS O5 O O2 0.000 -4.969 -1.106 0.661
3AS C8 C CR6 0.000 -3.792 -2.695 2.015
3AS C14 C CR16 0.000 -3.601 -3.549 0.943
3AS H14 H H 0.000 -3.666 -3.170 -0.069
3AS C13 C CR16 0.000 -3.328 -4.885 1.164
3AS H13 H H 0.000 -3.171 -5.551 0.325
3AS C11 C CR6 0.000 -3.257 -5.373 2.460
3AS O12 O OH1 0.000 -2.993 -6.688 2.679
3AS H12 H H 0.000 -3.824 -7.181 2.712
3AS C10 C CR16 0.000 -3.454 -4.516 3.534
3AS H10 H H 0.000 -3.399 -4.894 4.547
3AS C9 C CR16 0.000 -3.722 -3.180 3.309
3AS H9 H H 0.000 -3.877 -2.510 4.146
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
3AS F24 n/a C22 START
3AS C22 F24 C25 .
3AS F23 C22 . .
3AS C21 C22 C17 .
3AS H211 C21 . .
3AS H212 C21 . .
3AS C17 C21 C19 .
3AS H17 C17 . .
3AS C19 C17 C20 .
3AS C4 C19 C3 .
3AS C3 C4 C2 .
3AS C26 C3 O27 .
3AS H261 C26 . .
3AS H262 C26 . .
3AS O27 C26 C28 .
3AS C28 O27 H281 .
3AS H283 C28 . .
3AS H282 C28 . .
3AS H281 C28 . .
3AS C2 C3 H2 .
3AS H2 C2 . .
3AS C20 C19 C1 .
3AS H20 C20 . .
3AS C1 C20 O29 .
3AS O29 C1 H29 .
3AS H29 O29 . .
3AS C25 C22 C15 .
3AS H251 C25 . .
3AS H252 C25 . .
3AS C15 C25 C6 .
3AS H15 C15 . .
3AS C6 C15 C8 .
3AS H6 C6 . .
3AS O5 C6 . .
3AS C8 C6 C14 .
3AS C14 C8 C13 .
3AS H14 C14 . .
3AS C13 C14 C11 .
3AS H13 C13 . .
3AS C11 C13 C10 .
3AS O12 C11 H12 .
3AS H12 O12 . .
3AS C10 C11 C9 .
3AS H10 C10 . .
3AS C9 C10 H9 .
3AS H9 C9 . END
3AS C1 C2 . ADD
3AS C4 O5 . ADD
3AS C8 C9 . ADD
3AS C15 C17 . 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
3AS C21 C22 single 1.524 0.020
3AS C17 C21 single 1.524 0.020
3AS C22 F24 single 1.320 0.020
3AS F23 C22 single 1.320 0.020
3AS C25 C22 single 1.524 0.020
3AS O29 C1 single 1.362 0.020
3AS C1 C20 double 1.390 0.020
3AS C20 C19 single 1.390 0.020
3AS C19 C17 single 1.480 0.020
3AS C15 C17 single 1.524 0.020
3AS C1 C2 single 1.390 0.020
3AS C4 C19 double 1.487 0.020
3AS C15 C25 single 1.524 0.020
3AS C6 C15 single 1.524 0.020
3AS C2 C3 double 1.390 0.020
3AS C3 C4 single 1.487 0.020
3AS C4 O5 single 1.370 0.020
3AS O5 C6 single 1.426 0.020
3AS C8 C6 single 1.480 0.020
3AS C26 C3 single 1.511 0.020
3AS C14 C8 double 1.390 0.020
3AS C13 C14 single 1.390 0.020
3AS C8 C9 single 1.390 0.020
3AS C11 C13 double 1.390 0.020
3AS O27 C26 single 1.426 0.020
3AS C9 C10 double 1.390 0.020
3AS C28 O27 single 1.426 0.020
3AS C10 C11 single 1.390 0.020
3AS O12 C11 single 1.362 0.020
3AS H2 C2 single 1.083 0.020
3AS H6 C6 single 1.099 0.020
3AS H9 C9 single 1.083 0.020
3AS H10 C10 single 1.083 0.020
3AS H12 O12 single 0.967 0.020
3AS H13 C13 single 1.083 0.020
3AS H14 C14 single 1.083 0.020
3AS H15 C15 single 1.099 0.020
3AS H17 C17 single 1.099 0.020
3AS H20 C20 single 1.083 0.020
3AS H211 C21 single 1.092 0.020
3AS H212 C21 single 1.092 0.020
3AS H251 C25 single 1.092 0.020
3AS H252 C25 single 1.092 0.020
3AS H261 C26 single 1.092 0.020
3AS H262 C26 single 1.092 0.020
3AS H281 C28 single 1.059 0.020
3AS H282 C28 single 1.059 0.020
3AS H283 C28 single 1.059 0.020
3AS H29 O29 single 0.967 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
3AS F24 C22 F23 109.470 3.000
3AS F24 C22 C21 109.470 3.000
3AS F24 C22 C25 109.470 3.000
3AS F23 C22 C21 109.470 3.000
3AS F23 C22 C25 109.470 3.000
3AS C21 C22 C25 111.000 3.000
3AS C22 C21 H211 109.470 3.000
3AS C22 C21 H212 109.470 3.000
3AS C22 C21 C17 111.000 3.000
3AS H211 C21 H212 107.900 3.000
3AS H211 C21 C17 109.470 3.000
3AS H212 C21 C17 109.470 3.000
3AS C21 C17 H17 108.340 3.000
3AS C21 C17 C19 109.470 3.000
3AS C21 C17 C15 111.000 3.000
3AS H17 C17 C19 109.470 3.000
3AS H17 C17 C15 108.340 3.000
3AS C19 C17 C15 109.470 3.000
3AS C17 C19 C4 120.000 3.000
3AS C17 C19 C20 120.000 3.000
3AS C4 C19 C20 120.000 3.000
3AS C19 C4 C3 120.000 3.000
3AS C19 C4 O5 120.000 3.000
3AS C3 C4 O5 120.000 3.000
3AS C4 C3 C26 120.000 3.000
3AS C4 C3 C2 120.000 3.000
3AS C26 C3 C2 120.000 3.000
3AS C3 C26 H261 109.470 3.000
3AS C3 C26 H262 109.470 3.000
3AS C3 C26 O27 109.470 3.000
3AS H261 C26 H262 107.900 3.000
3AS H261 C26 O27 109.470 3.000
3AS H262 C26 O27 109.470 3.000
3AS C26 O27 C28 111.800 3.000
3AS O27 C28 H283 109.470 3.000
3AS O27 C28 H282 109.470 3.000
3AS O27 C28 H281 109.470 3.000
3AS H283 C28 H282 109.470 3.000
3AS H283 C28 H281 109.470 3.000
3AS H282 C28 H281 109.470 3.000
3AS C3 C2 H2 120.000 3.000
3AS C3 C2 C1 120.000 3.000
3AS H2 C2 C1 120.000 3.000
3AS C19 C20 H20 120.000 3.000
3AS C19 C20 C1 120.000 3.000
3AS H20 C20 C1 120.000 3.000
3AS C20 C1 O29 120.000 3.000
3AS C20 C1 C2 120.000 3.000
3AS O29 C1 C2 120.000 3.000
3AS C1 O29 H29 109.470 3.000
3AS C22 C25 H251 109.470 3.000
3AS C22 C25 H252 109.470 3.000
3AS C22 C25 C15 111.000 3.000
3AS H251 C25 H252 107.900 3.000
3AS H251 C25 C15 109.470 3.000
3AS H252 C25 C15 109.470 3.000
3AS C25 C15 H15 108.340 3.000
3AS C25 C15 C6 111.000 3.000
3AS C25 C15 C17 111.000 3.000
3AS H15 C15 C6 108.340 3.000
3AS H15 C15 C17 108.340 3.000
3AS C6 C15 C17 111.000 3.000
3AS C15 C6 H6 108.340 3.000
3AS C15 C6 O5 109.470 3.000
3AS C15 C6 C8 109.470 3.000
3AS H6 C6 O5 109.470 3.000
3AS H6 C6 C8 109.470 3.000
3AS O5 C6 C8 109.470 3.000
3AS C6 O5 C4 120.000 3.000
3AS C6 C8 C14 120.000 3.000
3AS C6 C8 C9 120.000 3.000
3AS C14 C8 C9 120.000 3.000
3AS C8 C14 H14 120.000 3.000
3AS C8 C14 C13 120.000 3.000
3AS H14 C14 C13 120.000 3.000
3AS C14 C13 H13 120.000 3.000
3AS C14 C13 C11 120.000 3.000
3AS H13 C13 C11 120.000 3.000
3AS C13 C11 O12 120.000 3.000
3AS C13 C11 C10 120.000 3.000
3AS O12 C11 C10 120.000 3.000
3AS C11 O12 H12 109.470 3.000
3AS C11 C10 H10 120.000 3.000
3AS C11 C10 C9 120.000 3.000
3AS H10 C10 C9 120.000 3.000
3AS C10 C9 H9 120.000 3.000
3AS C10 C9 C8 120.000 3.000
3AS H9 C9 C8 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
3AS var_1 F24 C22 C21 C17 -120.000 20.000 1
3AS var_2 C22 C21 C17 C19 -90.000 20.000 3
3AS var_3 C21 C17 C19 C20 -60.000 20.000 1
3AS CONST_1 C17 C19 C4 C3 180.000 0.000 0
3AS var_4 C19 C4 O5 C6 30.000 20.000 1
3AS CONST_2 C19 C4 C3 C2 0.000 0.000 0
3AS var_5 C4 C3 C26 O27 179.989 20.000 2
3AS var_6 C3 C26 O27 C28 179.991 20.000 1
3AS var_7 C26 O27 C28 H281 -59.955 20.000 1
3AS CONST_3 C4 C3 C2 C1 0.000 0.000 0
3AS CONST_4 C17 C19 C20 C1 180.000 0.000 0
3AS CONST_5 C19 C20 C1 O29 180.000 0.000 0
3AS CONST_6 C20 C1 C2 C3 0.000 0.000 0
3AS var_8 C20 C1 O29 H29 -90.262 20.000 1
3AS var_9 F24 C22 C25 C15 90.000 20.000 1
3AS var_10 C22 C25 C15 C6 150.000 20.000 3
3AS var_11 C25 C15 C17 C21 -30.000 20.000 3
3AS var_12 C25 C15 C6 C8 60.000 20.000 3
3AS var_13 C15 C6 O5 C4 -60.000 20.000 1
3AS var_14 C15 C6 C8 C14 -80.192 20.000 1
3AS CONST_7 C6 C8 C9 C10 180.000 0.000 0
3AS CONST_8 C6 C8 C14 C13 180.000 0.000 0
3AS CONST_9 C8 C14 C13 C11 0.000 0.000 0
3AS CONST_10 C14 C13 C11 C10 0.000 0.000 0
3AS var_15 C13 C11 O12 H12 -90.005 20.000 1
3AS CONST_11 C13 C11 C10 C9 0.000 0.000 0
3AS CONST_12 C11 C10 C9 C8 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
3AS chir_01 C6 O5 C8 C15 negativ
3AS chir_02 C15 C6 C17 C25 positiv
3AS chir_03 C17 C15 C19 C21 positiv
3AS chir_04 C22 C21 F23 F24 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
3AS plan-1 C1 0.020
3AS plan-1 C2 0.020
3AS plan-1 C20 0.020
3AS plan-1 O29 0.020
3AS plan-1 C3 0.020
3AS plan-1 C4 0.020
3AS plan-1 C19 0.020
3AS plan-1 H2 0.020
3AS plan-1 C26 0.020
3AS plan-1 O5 0.020
3AS plan-1 C17 0.020
3AS plan-1 H20 0.020
3AS plan-2 C8 0.020
3AS plan-2 C6 0.020
3AS plan-2 C9 0.020
3AS plan-2 C14 0.020
3AS plan-2 C10 0.020
3AS plan-2 C11 0.020
3AS plan-2 C13 0.020
3AS plan-2 H9 0.020
3AS plan-2 H10 0.020
3AS plan-2 O12 0.020
3AS plan-2 H13 0.020
3AS plan-2 H14 0.020
# ------------------------------------------------------
|
