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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
ASH ASH '3-chloro-N-(4-morpholin-4-ylphenyl)-' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASH
#
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
ASH CL CL CL 0.000 0.000 0.000 0.000
ASH C02 C CR5 0.000 -1.479 0.909 -0.039
ASH N06 N NR56 0.000 -2.739 0.399 -0.093
ASH C05 C CR56 0.000 -3.605 1.464 -0.106
ASH N04 N NRD5 0.000 -2.890 2.574 -0.063
ASH C03 C CR15 0.000 -1.594 2.258 -0.021
ASH H03 H H 0.000 -0.773 2.963 0.020
ASH C07 C CR16 0.000 -3.243 -0.875 -0.132
ASH H07 H H 0.000 -2.571 -1.724 -0.122
ASH C08 C CR6 0.000 -4.586 -1.069 -0.183
ASH C09 C CR6 0.000 -5.121 -2.452 -0.225
ASH C14 C CR16 0.000 -4.259 -3.546 -0.211
ASH H14 H H 0.000 -3.189 -3.385 -0.178
ASH N13 N NRD6 0.000 -4.734 -4.774 -0.238
ASH C12 C CR16 0.000 -6.029 -5.019 -0.294
ASH H12 H H 0.000 -6.377 -6.045 -0.323
ASH C11 C CR16 0.000 -6.950 -3.987 -0.316
ASH H11 H H 0.000 -8.011 -4.200 -0.363
ASH C10 C CR16 0.000 -6.500 -2.678 -0.279
ASH H10 H H 0.000 -7.198 -1.850 -0.291
ASH N15 N NRD6 0.000 -5.439 -0.029 -0.191
ASH C16 C CR6 0.000 -5.000 1.212 -0.162
ASH N17 N NH1 0.000 -5.898 2.269 -0.177
ASH HN17 H H 0.000 -5.560 3.218 -0.239
ASH C18 C CR6 0.000 -7.274 2.018 -0.106
ASH C29 C CR16 0.000 -7.754 0.995 0.701
ASH H29 H H 0.000 -7.063 0.391 1.276
ASH C28 C CR16 0.000 -9.110 0.749 0.771
ASH H28 H H 0.000 -9.484 -0.047 1.403
ASH C21 C CR6 0.000 -9.995 1.521 0.030
ASH C20 C CR16 0.000 -9.516 2.548 -0.773
ASH H20 H H 0.000 -10.207 3.156 -1.344
ASH C19 C CR16 0.000 -8.160 2.794 -0.843
ASH H19 H H 0.000 -7.786 3.591 -1.474
ASH N22 N NT 0.000 -11.371 1.272 0.101
ASH C23 C CH2 0.000 -11.656 0.148 1.004
ASH H23A H H 0.000 -11.329 0.400 2.016
ASH H23 H H 0.000 -11.122 -0.741 0.662
ASH C27 C CH2 0.000 -12.105 2.477 0.521
ASH H27 H H 0.000 -11.898 3.292 -0.176
ASH H27A H H 0.000 -11.786 2.768 1.524
ASH C26 C CH2 0.000 -13.606 2.177 0.528
ASH H26 H H 0.000 -13.936 1.940 -0.486
ASH H26A H H 0.000 -14.152 3.050 0.893
ASH O25 O O2 0.000 -13.860 1.061 1.386
ASH C24 C CH2 0.000 -13.162 -0.128 1.007
ASH H24A H H 0.000 -13.479 -0.434 0.007
ASH H24 H H 0.000 -13.386 -0.925 1.718
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
ASH CL n/a C02 START
ASH C02 CL N06 .
ASH N06 C02 C07 .
ASH C05 N06 N04 .
ASH N04 C05 C03 .
ASH C03 N04 H03 .
ASH H03 C03 . .
ASH C07 N06 C08 .
ASH H07 C07 . .
ASH C08 C07 N15 .
ASH C09 C08 C10 .
ASH C14 C09 N13 .
ASH H14 C14 . .
ASH N13 C14 C12 .
ASH C12 N13 C11 .
ASH H12 C12 . .
ASH C11 C12 H11 .
ASH H11 C11 . .
ASH C10 C09 H10 .
ASH H10 C10 . .
ASH N15 C08 C16 .
ASH C16 N15 N17 .
ASH N17 C16 C18 .
ASH HN17 N17 . .
ASH C18 N17 C29 .
ASH C29 C18 C28 .
ASH H29 C29 . .
ASH C28 C29 C21 .
ASH H28 C28 . .
ASH C21 C28 N22 .
ASH C20 C21 C19 .
ASH H20 C20 . .
ASH C19 C20 H19 .
ASH H19 C19 . .
ASH N22 C21 C27 .
ASH C23 N22 H23 .
ASH H23A C23 . .
ASH H23 C23 . .
ASH C27 N22 C26 .
ASH H27 C27 . .
ASH H27A C27 . .
ASH C26 C27 O25 .
ASH H26 C26 . .
ASH H26A C26 . .
ASH O25 C26 C24 .
ASH C24 O25 H24 .
ASH H24A C24 . .
ASH H24 C24 . END
ASH C10 C11 . ADD
ASH C16 C05 . ADD
ASH C19 C18 . ADD
ASH C24 C23 . ADD
ASH C02 C03 . 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
ASH C10 C09 double 1.390 0.020
ASH C10 C11 single 1.390 0.020
ASH H10 C10 single 1.083 0.020
ASH C11 C12 double 1.390 0.020
ASH H11 C11 single 1.083 0.020
ASH C12 N13 single 1.337 0.020
ASH H12 C12 single 1.083 0.020
ASH C14 C09 single 1.390 0.020
ASH N13 C14 double 1.337 0.020
ASH H14 C14 single 1.083 0.020
ASH C16 C05 single 1.490 0.020
ASH N17 C16 single 1.350 0.020
ASH C16 N15 double 1.350 0.020
ASH C19 C18 double 1.390 0.020
ASH C19 C20 single 1.390 0.020
ASH H19 C19 single 1.083 0.020
ASH C21 C28 single 1.390 0.020
ASH C20 C21 double 1.390 0.020
ASH N22 C21 single 1.405 0.020
ASH C24 C23 single 1.524 0.020
ASH C24 O25 single 1.426 0.020
ASH H24 C24 single 1.092 0.020
ASH H24A C24 single 1.092 0.020
ASH C02 CL single 1.845 0.020
ASH C02 C03 double 1.387 0.020
ASH N06 C02 single 1.337 0.020
ASH C03 N04 single 1.350 0.020
ASH H03 C03 single 1.083 0.020
ASH N04 C05 double 1.350 0.020
ASH C05 N06 single 1.337 0.020
ASH C07 N06 single 1.337 0.020
ASH C08 C07 double 1.390 0.020
ASH H07 C07 single 1.083 0.020
ASH N15 C08 single 1.350 0.020
ASH C09 C08 single 1.487 0.020
ASH C18 N17 single 1.350 0.020
ASH HN17 N17 single 1.010 0.020
ASH C29 C18 single 1.390 0.020
ASH H20 C20 single 1.083 0.020
ASH C27 N22 single 1.469 0.020
ASH C23 N22 single 1.469 0.020
ASH H23 C23 single 1.092 0.020
ASH H23A C23 single 1.092 0.020
ASH O25 C26 single 1.426 0.020
ASH C26 C27 single 1.524 0.020
ASH H26 C26 single 1.092 0.020
ASH H26A C26 single 1.092 0.020
ASH H27 C27 single 1.092 0.020
ASH H27A C27 single 1.092 0.020
ASH C28 C29 double 1.390 0.020
ASH H28 C28 single 1.083 0.020
ASH H29 C29 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
ASH CL C02 N06 108.000 3.000
ASH CL C02 C03 108.000 3.000
ASH N06 C02 C03 108.000 3.000
ASH C02 N06 C05 108.000 3.000
ASH C02 N06 C07 132.000 3.000
ASH C05 N06 C07 120.000 3.000
ASH N06 C05 N04 108.000 3.000
ASH N06 C05 C16 120.000 3.000
ASH N04 C05 C16 132.000 3.000
ASH C05 N04 C03 108.000 3.000
ASH N04 C03 H03 126.000 3.000
ASH N04 C03 C02 108.000 3.000
ASH H03 C03 C02 126.000 3.000
ASH N06 C07 H07 120.000 3.000
ASH N06 C07 C08 120.000 3.000
ASH H07 C07 C08 120.000 3.000
ASH C07 C08 C09 120.000 3.000
ASH C07 C08 N15 120.000 3.000
ASH C09 C08 N15 120.000 3.000
ASH C08 C09 C14 120.000 3.000
ASH C08 C09 C10 120.000 3.000
ASH C14 C09 C10 120.000 3.000
ASH C09 C14 H14 120.000 3.000
ASH C09 C14 N13 120.000 3.000
ASH H14 C14 N13 120.000 3.000
ASH C14 N13 C12 120.000 3.000
ASH N13 C12 H12 120.000 3.000
ASH N13 C12 C11 120.000 3.000
ASH H12 C12 C11 120.000 3.000
ASH C12 C11 H11 120.000 3.000
ASH C12 C11 C10 120.000 3.000
ASH H11 C11 C10 120.000 3.000
ASH C09 C10 H10 120.000 3.000
ASH C09 C10 C11 120.000 3.000
ASH H10 C10 C11 120.000 3.000
ASH C08 N15 C16 120.000 3.000
ASH N15 C16 N17 120.000 3.000
ASH N15 C16 C05 120.000 3.000
ASH N17 C16 C05 120.000 3.000
ASH C16 N17 HN17 120.000 3.000
ASH C16 N17 C18 120.000 3.000
ASH HN17 N17 C18 120.000 3.000
ASH N17 C18 C29 120.000 3.000
ASH N17 C18 C19 120.000 3.000
ASH C29 C18 C19 120.000 3.000
ASH C18 C29 H29 120.000 3.000
ASH C18 C29 C28 120.000 3.000
ASH H29 C29 C28 120.000 3.000
ASH C29 C28 H28 120.000 3.000
ASH C29 C28 C21 120.000 3.000
ASH H28 C28 C21 120.000 3.000
ASH C28 C21 C20 120.000 3.000
ASH C28 C21 N22 120.000 3.000
ASH C20 C21 N22 120.000 3.000
ASH C21 C20 H20 120.000 3.000
ASH C21 C20 C19 120.000 3.000
ASH H20 C20 C19 120.000 3.000
ASH C20 C19 H19 120.000 3.000
ASH C20 C19 C18 120.000 3.000
ASH H19 C19 C18 120.000 3.000
ASH C21 N22 C23 109.500 3.000
ASH C21 N22 C27 109.500 3.000
ASH C23 N22 C27 109.470 3.000
ASH N22 C23 H23A 109.470 3.000
ASH N22 C23 H23 109.470 3.000
ASH N22 C23 C24 109.470 3.000
ASH H23A C23 H23 107.900 3.000
ASH H23A C23 C24 109.470 3.000
ASH H23 C23 C24 109.470 3.000
ASH N22 C27 H27 109.470 3.000
ASH N22 C27 H27A 109.470 3.000
ASH N22 C27 C26 109.470 3.000
ASH H27 C27 H27A 107.900 3.000
ASH H27 C27 C26 109.470 3.000
ASH H27A C27 C26 109.470 3.000
ASH C27 C26 H26 109.470 3.000
ASH C27 C26 H26A 109.470 3.000
ASH C27 C26 O25 109.470 3.000
ASH H26 C26 H26A 107.900 3.000
ASH H26 C26 O25 109.470 3.000
ASH H26A C26 O25 109.470 3.000
ASH C26 O25 C24 111.800 3.000
ASH O25 C24 H24A 109.470 3.000
ASH O25 C24 H24 109.470 3.000
ASH O25 C24 C23 109.470 3.000
ASH H24A C24 H24 107.900 3.000
ASH H24A C24 C23 109.470 3.000
ASH H24 C24 C23 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
ASH CONST_1 CL C02 C03 N04 180.000 0.000 0
ASH CONST_2 CL C02 N06 C07 0.000 0.000 0
ASH CONST_3 C02 N06 C05 N04 0.000 0.000 0
ASH CONST_4 N06 C05 N04 C03 0.000 0.000 0
ASH CONST_5 C05 N04 C03 C02 0.000 0.000 0
ASH CONST_6 C02 N06 C07 C08 180.000 0.000 0
ASH CONST_7 N06 C07 C08 N15 0.000 0.000 0
ASH CONST_8 C07 C08 C09 C10 180.000 0.000 0
ASH CONST_9 C08 C09 C14 N13 180.000 0.000 0
ASH CONST_10 C09 C14 N13 C12 0.000 0.000 0
ASH CONST_11 C14 N13 C12 C11 0.000 0.000 0
ASH CONST_12 N13 C12 C11 C10 0.000 0.000 0
ASH CONST_13 C08 C09 C10 C11 180.000 0.000 0
ASH CONST_14 C09 C10 C11 C12 0.000 0.000 0
ASH CONST_15 C07 C08 N15 C16 0.000 0.000 0
ASH CONST_16 C08 N15 C16 N17 180.000 0.000 0
ASH CONST_17 N15 C16 C05 N06 0.000 0.000 0
ASH var_1 N15 C16 N17 C18 5.594 20.000 1
ASH var_2 C16 N17 C18 C29 37.621 20.000 1
ASH CONST_18 N17 C18 C29 C28 180.000 0.000 0
ASH CONST_19 C18 C29 C28 C21 0.000 0.000 0
ASH CONST_20 C29 C28 C21 N22 180.000 0.000 0
ASH CONST_21 C28 C21 C20 C19 0.000 0.000 0
ASH CONST_22 C21 C20 C19 C18 0.000 0.000 0
ASH CONST_23 C20 C19 C18 N17 180.000 0.000 0
ASH var_3 C28 C21 N22 C27 123.127 20.000 1
ASH var_4 C21 N22 C23 C24 180.000 20.000 1
ASH var_5 C21 N22 C27 C26 180.000 20.000 1
ASH var_6 N22 C27 C26 O25 60.000 20.000 3
ASH var_7 C27 C26 O25 C24 -60.000 20.000 1
ASH var_8 C26 O25 C24 C23 60.000 20.000 1
ASH var_9 O25 C24 C23 N22 -60.000 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
ASH chir_01 N22 C21 C23 C27 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
ASH plan-1 C10 0.020
ASH plan-1 C11 0.020
ASH plan-1 C09 0.020
ASH plan-1 H10 0.020
ASH plan-1 C12 0.020
ASH plan-1 C14 0.020
ASH plan-1 N13 0.020
ASH plan-1 H11 0.020
ASH plan-1 H12 0.020
ASH plan-1 H14 0.020
ASH plan-1 C08 0.020
ASH plan-2 C16 0.020
ASH plan-2 C05 0.020
ASH plan-2 N15 0.020
ASH plan-2 N17 0.020
ASH plan-2 C07 0.020
ASH plan-2 C08 0.020
ASH plan-2 N04 0.020
ASH plan-2 N06 0.020
ASH plan-2 C02 0.020
ASH plan-2 H07 0.020
ASH plan-2 C09 0.020
ASH plan-2 C03 0.020
ASH plan-2 CL 0.020
ASH plan-2 H03 0.020
ASH plan-2 HN17 0.020
ASH plan-3 C19 0.020
ASH plan-3 C18 0.020
ASH plan-3 C20 0.020
ASH plan-3 H19 0.020
ASH plan-3 C21 0.020
ASH plan-3 C28 0.020
ASH plan-3 C29 0.020
ASH plan-3 N22 0.020
ASH plan-3 N17 0.020
ASH plan-3 H20 0.020
ASH plan-3 H28 0.020
ASH plan-3 H29 0.020
ASH plan-3 HN17 0.020
ASH plan-4 N17 0.020
ASH plan-4 C16 0.020
ASH plan-4 C18 0.020
ASH plan-4 HN17 0.020
# ------------------------------------------------------
|
