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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
2D9 2D9 '4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)' non-polymer 54 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2D9
#
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
2D9 CL20 CL CL 0.000 0.000 0.000 0.000
2D9 C8 C CR6 0.000 -1.428 -0.422 -0.892
2D9 C7 C CR16 0.000 -2.368 -1.261 -0.331
2D9 H7 H H 0.000 -2.215 -1.657 0.666
2D9 C9 C CR6 0.000 -1.622 0.087 -2.171
2D9 O21 O OH1 0.000 -0.691 0.913 -2.719
2D9 H21 H H 0.000 -0.039 0.387 -3.201
2D9 C10 C CR16 0.000 -2.760 -0.245 -2.890
2D9 H10 H H 0.000 -2.908 0.157 -3.885
2D9 C11 C CR6 0.000 -3.707 -1.090 -2.338
2D9 O22 O OH1 0.000 -4.822 -1.417 -3.041
2D9 H22 H H 0.000 -4.678 -2.255 -3.502
2D9 C6 C CR6 0.000 -3.517 -1.599 -1.047
2D9 C4 C CR5 0.000 -4.526 -2.498 -0.449
2D9 N5 N NR15 0.000 -4.354 -3.818 -0.132
2D9 H5 H H 0.000 -3.485 -4.373 -0.270
2D9 N1 N NRD5 0.000 -5.556 -4.288 0.410
2D9 C2 C CR15 0.000 -6.423 -3.308 0.432
2D9 H2 H H 0.000 -7.441 -3.373 0.798
2D9 C3 C CR5 0.000 -5.818 -2.161 -0.095
2D9 N12 N NT 0.000 -6.417 -0.899 -0.243
2D9 C17 C CH2 0.000 -5.710 0.013 0.663
2D9 H171 H H 0.000 -4.673 0.115 0.336
2D9 H172 H H 0.000 -5.733 -0.393 1.676
2D9 C16 C CH2 0.000 -6.388 1.383 0.646
2D9 H162 H H 0.000 -6.409 1.764 -0.377
2D9 H161 H H 0.000 -5.826 2.073 1.278
2D9 C13 C CH2 0.000 -7.790 -1.022 0.262
2D9 H131 H H 0.000 -7.766 -1.406 1.285
2D9 H132 H H 0.000 -8.349 -1.714 -0.371
2D9 C14 C CH2 0.000 -8.469 0.348 0.246
2D9 H141 H H 0.000 -9.506 0.242 0.571
2D9 H142 H H 0.000 -8.447 0.751 -0.769
2D9 N15 N NT 0.000 -7.760 1.260 1.153
2D9 C18 C CH2 0.000 -8.387 2.580 0.997
2D9 H181 H H 0.000 -8.227 2.940 -0.021
2D9 H182 H H 0.000 -7.938 3.281 1.704
2D9 C19 C CR6 0.000 -9.866 2.469 1.267
2D9 C27 C CR16 0.000 -10.350 2.646 2.550
2D9 H27 H H 0.000 -9.666 2.863 3.361
2D9 C26 C CR16 0.000 -11.706 2.545 2.796
2D9 H26 H H 0.000 -12.086 2.685 3.801
2D9 C23 C CR16 0.000 -10.738 2.189 0.232
2D9 H23 H H 0.000 -10.359 2.052 -0.773
2D9 C24 C CR16 0.000 -12.093 2.084 0.479
2D9 H24 H H 0.000 -12.776 1.859 -0.331
2D9 C25 C CR6 0.000 -12.578 2.266 1.760
2D9 S28 S ST 0.000 -14.308 2.136 2.075
2D9 O29 O OS 0.000 -14.754 1.279 1.035
2D9 O30 O OS 0.000 -14.351 1.751 3.442
2D9 C31 C CH3 0.000 -14.899 3.835 1.841
2D9 H313 H H 0.000 -14.700 4.179 0.847
2D9 H312 H H 0.000 -15.954 3.902 2.005
2D9 H311 H H 0.000 -14.419 4.508 2.521
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
2D9 CL20 n/a C8 START
2D9 C8 CL20 C9 .
2D9 C7 C8 H7 .
2D9 H7 C7 . .
2D9 C9 C8 C10 .
2D9 O21 C9 H21 .
2D9 H21 O21 . .
2D9 C10 C9 C11 .
2D9 H10 C10 . .
2D9 C11 C10 C6 .
2D9 O22 C11 H22 .
2D9 H22 O22 . .
2D9 C6 C11 C4 .
2D9 C4 C6 C3 .
2D9 N5 C4 N1 .
2D9 H5 N5 . .
2D9 N1 N5 C2 .
2D9 C2 N1 H2 .
2D9 H2 C2 . .
2D9 C3 C4 N12 .
2D9 N12 C3 C13 .
2D9 C17 N12 C16 .
2D9 H171 C17 . .
2D9 H172 C17 . .
2D9 C16 C17 H161 .
2D9 H162 C16 . .
2D9 H161 C16 . .
2D9 C13 N12 C14 .
2D9 H131 C13 . .
2D9 H132 C13 . .
2D9 C14 C13 N15 .
2D9 H141 C14 . .
2D9 H142 C14 . .
2D9 N15 C14 C18 .
2D9 C18 N15 C19 .
2D9 H181 C18 . .
2D9 H182 C18 . .
2D9 C19 C18 C23 .
2D9 C27 C19 C26 .
2D9 H27 C27 . .
2D9 C26 C27 H26 .
2D9 H26 C26 . .
2D9 C23 C19 C24 .
2D9 H23 C23 . .
2D9 C24 C23 C25 .
2D9 H24 C24 . .
2D9 C25 C24 S28 .
2D9 S28 C25 C31 .
2D9 O29 S28 . .
2D9 O30 S28 . .
2D9 C31 S28 H311 .
2D9 H313 C31 . .
2D9 H312 C31 . .
2D9 H311 C31 . END
2D9 C25 C26 . ADD
2D9 N15 C16 . ADD
2D9 C3 C2 . ADD
2D9 C6 C7 . 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
2D9 C31 S28 single 1.662 0.020
2D9 H311 C31 single 1.059 0.020
2D9 H312 C31 single 1.059 0.020
2D9 H313 C31 single 1.059 0.020
2D9 O29 S28 double 1.436 0.020
2D9 O30 S28 double 1.436 0.020
2D9 S28 C25 single 1.595 0.020
2D9 C25 C26 double 1.390 0.020
2D9 C25 C24 single 1.390 0.020
2D9 C26 C27 single 1.390 0.020
2D9 H26 C26 single 1.083 0.020
2D9 C27 C19 double 1.390 0.020
2D9 H27 C27 single 1.083 0.020
2D9 C24 C23 double 1.390 0.020
2D9 H24 C24 single 1.083 0.020
2D9 C23 C19 single 1.390 0.020
2D9 H23 C23 single 1.083 0.020
2D9 C19 C18 single 1.511 0.020
2D9 C18 N15 single 1.469 0.020
2D9 H181 C18 single 1.092 0.020
2D9 H182 C18 single 1.092 0.020
2D9 N15 C16 single 1.469 0.020
2D9 N15 C14 single 1.469 0.020
2D9 C16 C17 single 1.524 0.020
2D9 H161 C16 single 1.092 0.020
2D9 H162 C16 single 1.092 0.020
2D9 C17 N12 single 1.469 0.020
2D9 H171 C17 single 1.092 0.020
2D9 H172 C17 single 1.092 0.020
2D9 C14 C13 single 1.524 0.020
2D9 H141 C14 single 1.092 0.020
2D9 H142 C14 single 1.092 0.020
2D9 C13 N12 single 1.469 0.020
2D9 H131 C13 single 1.092 0.020
2D9 H132 C13 single 1.092 0.020
2D9 N12 C3 single 1.455 0.020
2D9 C3 C2 single 1.387 0.020
2D9 C3 C4 double 1.490 0.020
2D9 C2 N1 double 1.350 0.020
2D9 H2 C2 single 1.083 0.020
2D9 N1 N5 single 1.402 0.020
2D9 N5 C4 single 1.340 0.020
2D9 H5 N5 single 1.040 0.020
2D9 C4 C6 single 1.490 0.020
2D9 C6 C7 double 1.390 0.020
2D9 C6 C11 single 1.487 0.020
2D9 C7 C8 single 1.390 0.020
2D9 H7 C7 single 1.083 0.020
2D9 C8 CL20 single 1.795 0.020
2D9 C9 C8 double 1.487 0.020
2D9 O21 C9 single 1.362 0.020
2D9 C10 C9 single 1.390 0.020
2D9 H21 O21 single 0.967 0.020
2D9 C11 C10 double 1.390 0.020
2D9 H10 C10 single 1.083 0.020
2D9 O22 C11 single 1.362 0.020
2D9 H22 O22 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
2D9 CL20 C8 C7 120.000 3.000
2D9 CL20 C8 C9 120.000 3.000
2D9 C7 C8 C9 120.000 3.000
2D9 C8 C7 H7 120.000 3.000
2D9 C8 C7 C6 120.000 3.000
2D9 H7 C7 C6 120.000 3.000
2D9 C8 C9 O21 120.000 3.000
2D9 C8 C9 C10 120.000 3.000
2D9 O21 C9 C10 120.000 3.000
2D9 C9 O21 H21 109.470 3.000
2D9 C9 C10 H10 120.000 3.000
2D9 C9 C10 C11 120.000 3.000
2D9 H10 C10 C11 120.000 3.000
2D9 C10 C11 O22 120.000 3.000
2D9 C10 C11 C6 120.000 3.000
2D9 O22 C11 C6 120.000 3.000
2D9 C11 O22 H22 109.470 3.000
2D9 C11 C6 C4 120.000 3.000
2D9 C11 C6 C7 120.000 3.000
2D9 C4 C6 C7 120.000 3.000
2D9 C6 C4 N5 108.000 3.000
2D9 C6 C4 C3 126.000 3.000
2D9 N5 C4 C3 108.000 3.000
2D9 C4 N5 H5 126.000 3.000
2D9 C4 N5 N1 108.000 3.000
2D9 H5 N5 N1 108.000 3.000
2D9 N5 N1 C2 108.000 3.000
2D9 N1 C2 H2 126.000 3.000
2D9 N1 C2 C3 108.000 3.000
2D9 H2 C2 C3 126.000 3.000
2D9 C4 C3 N12 108.000 3.000
2D9 C4 C3 C2 108.000 3.000
2D9 N12 C3 C2 108.000 3.000
2D9 C3 N12 C17 109.500 3.000
2D9 C3 N12 C13 109.500 3.000
2D9 C17 N12 C13 109.470 3.000
2D9 N12 C17 H171 109.470 3.000
2D9 N12 C17 H172 109.470 3.000
2D9 N12 C17 C16 109.470 3.000
2D9 H171 C17 H172 107.900 3.000
2D9 H171 C17 C16 109.470 3.000
2D9 H172 C17 C16 109.470 3.000
2D9 C17 C16 H162 109.470 3.000
2D9 C17 C16 H161 109.470 3.000
2D9 C17 C16 N15 109.470 3.000
2D9 H162 C16 H161 107.900 3.000
2D9 H162 C16 N15 109.470 3.000
2D9 H161 C16 N15 109.470 3.000
2D9 N12 C13 H131 109.470 3.000
2D9 N12 C13 H132 109.470 3.000
2D9 N12 C13 C14 109.470 3.000
2D9 H131 C13 H132 107.900 3.000
2D9 H131 C13 C14 109.470 3.000
2D9 H132 C13 C14 109.470 3.000
2D9 C13 C14 H141 109.470 3.000
2D9 C13 C14 H142 109.470 3.000
2D9 C13 C14 N15 109.470 3.000
2D9 H141 C14 H142 107.900 3.000
2D9 H141 C14 N15 109.470 3.000
2D9 H142 C14 N15 109.470 3.000
2D9 C14 N15 C18 109.470 3.000
2D9 C14 N15 C16 109.470 3.000
2D9 C18 N15 C16 109.470 3.000
2D9 N15 C18 H181 109.470 3.000
2D9 N15 C18 H182 109.470 3.000
2D9 N15 C18 C19 109.500 3.000
2D9 H181 C18 H182 107.900 3.000
2D9 H181 C18 C19 109.470 3.000
2D9 H182 C18 C19 109.470 3.000
2D9 C18 C19 C27 120.000 3.000
2D9 C18 C19 C23 120.000 3.000
2D9 C27 C19 C23 120.000 3.000
2D9 C19 C27 H27 120.000 3.000
2D9 C19 C27 C26 120.000 3.000
2D9 H27 C27 C26 120.000 3.000
2D9 C27 C26 H26 120.000 3.000
2D9 C27 C26 C25 120.000 3.000
2D9 H26 C26 C25 120.000 3.000
2D9 C19 C23 H23 120.000 3.000
2D9 C19 C23 C24 120.000 3.000
2D9 H23 C23 C24 120.000 3.000
2D9 C23 C24 H24 120.000 3.000
2D9 C23 C24 C25 120.000 3.000
2D9 H24 C24 C25 120.000 3.000
2D9 C24 C25 S28 120.000 3.000
2D9 C24 C25 C26 120.000 3.000
2D9 S28 C25 C26 120.000 3.000
2D9 C25 S28 O29 109.500 3.000
2D9 C25 S28 O30 109.500 3.000
2D9 C25 S28 C31 109.500 3.000
2D9 O29 S28 O30 109.500 3.000
2D9 O29 S28 C31 109.500 3.000
2D9 O30 S28 C31 109.500 3.000
2D9 S28 C31 H313 109.500 3.000
2D9 S28 C31 H312 109.500 3.000
2D9 S28 C31 H311 109.500 3.000
2D9 H313 C31 H312 109.470 3.000
2D9 H313 C31 H311 109.470 3.000
2D9 H312 C31 H311 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
2D9 CONST_1 CL20 C8 C7 C6 180.000 0.000 0
2D9 CONST_2 CL20 C8 C9 C10 180.000 0.000 0
2D9 var_1 C8 C9 O21 H21 90.049 20.000 1
2D9 CONST_3 C8 C9 C10 C11 0.000 0.000 0
2D9 CONST_4 C9 C10 C11 C6 0.000 0.000 0
2D9 var_2 C10 C11 O22 H22 94.924 20.000 1
2D9 CONST_5 C10 C11 C6 C4 180.000 0.000 0
2D9 CONST_6 C11 C6 C7 C8 0.000 0.000 0
2D9 var_3 C11 C6 C4 C3 -66.504 20.000 1
2D9 CONST_7 C6 C4 N5 N1 180.000 0.000 0
2D9 CONST_8 C4 N5 N1 C2 0.000 0.000 0
2D9 CONST_9 N5 N1 C2 C3 0.000 0.000 0
2D9 CONST_10 C6 C4 C3 N12 0.000 0.000 0
2D9 CONST_11 C4 C3 C2 N1 0.000 0.000 0
2D9 var_4 C4 C3 N12 C13 179.785 20.000 1
2D9 var_5 C3 N12 C17 C16 180.000 20.000 1
2D9 var_6 N12 C17 C16 N15 60.000 20.000 3
2D9 var_7 C3 N12 C13 C14 180.000 20.000 1
2D9 var_8 N12 C13 C14 N15 -60.000 20.000 3
2D9 var_9 C13 C14 N15 C18 180.000 20.000 1
2D9 var_10 C14 N15 C16 C17 -60.000 20.000 1
2D9 var_11 C14 N15 C18 C19 56.059 20.000 1
2D9 var_12 N15 C18 C19 C23 -89.964 20.000 2
2D9 CONST_12 C18 C19 C27 C26 180.000 0.000 0
2D9 CONST_13 C19 C27 C26 C25 0.000 0.000 0
2D9 CONST_14 C18 C19 C23 C24 180.000 0.000 0
2D9 CONST_15 C19 C23 C24 C25 0.000 0.000 0
2D9 CONST_16 C23 C24 C25 S28 180.000 0.000 0
2D9 CONST_17 C24 C25 C26 C27 0.000 0.000 0
2D9 var_13 C24 C25 S28 C31 -90.249 20.000 1
2D9 var_14 C25 S28 C31 H311 -59.978 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
2D9 chir_01 S28 C31 O29 O30 positiv
2D9 chir_02 N15 C18 C16 C14 positiv
2D9 chir_03 N12 C17 C13 C3 positiv
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
2D9 plan-1 C25 0.020
2D9 plan-1 S28 0.020
2D9 plan-1 C26 0.020
2D9 plan-1 C24 0.020
2D9 plan-1 C27 0.020
2D9 plan-1 C23 0.020
2D9 plan-1 C19 0.020
2D9 plan-1 H26 0.020
2D9 plan-1 H27 0.020
2D9 plan-1 H24 0.020
2D9 plan-1 H23 0.020
2D9 plan-1 C18 0.020
2D9 plan-2 C3 0.020
2D9 plan-2 N12 0.020
2D9 plan-2 C2 0.020
2D9 plan-2 C4 0.020
2D9 plan-2 N1 0.020
2D9 plan-2 N5 0.020
2D9 plan-2 H2 0.020
2D9 plan-2 H5 0.020
2D9 plan-2 C6 0.020
2D9 plan-3 C6 0.020
2D9 plan-3 C4 0.020
2D9 plan-3 C7 0.020
2D9 plan-3 C11 0.020
2D9 plan-3 C8 0.020
2D9 plan-3 C9 0.020
2D9 plan-3 C10 0.020
2D9 plan-3 H7 0.020
2D9 plan-3 CL20 0.020
2D9 plan-3 O21 0.020
2D9 plan-3 H10 0.020
2D9 plan-3 O22 0.020
# ------------------------------------------------------
|
