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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
PIU PIU '1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}' non-polymer 42 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIU
#
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
PIU O2 O OS 0.000 0.000 0.000 0.000
PIU S1 S ST 0.000 -0.728 1.112 0.501
PIU O1 O OS 0.000 -0.697 2.427 -0.039
PIU N1 N NH2 0.000 -0.280 1.267 2.087
PIU HN12 H H 0.000 -0.958 1.539 2.798
PIU HN11 H H 0.000 0.681 1.093 2.378
PIU C5 C CR6 0.000 -2.421 0.626 0.477
PIU C6 C CR16 0.000 -2.756 -0.715 0.486
PIU H6 H H 0.000 -1.976 -1.467 0.504
PIU C4 C CR16 0.000 -3.416 1.586 0.448
PIU H4 H H 0.000 -3.155 2.637 0.441
PIU C3 C CR16 0.000 -4.744 1.204 0.429
PIU H3 H H 0.000 -5.523 1.956 0.408
PIU C2 C CR6 0.000 -5.078 -0.137 0.437
PIU C1 C CR16 0.000 -4.084 -1.097 0.470
PIU H1 H H 0.000 -4.346 -2.148 0.485
PIU C15 C CH2 0.000 -6.527 -0.553 0.415
PIU H151 H H 0.000 -7.131 0.209 0.912
PIU H152 H H 0.000 -6.639 -1.504 0.940
PIU C16 C CH2 0.000 -6.991 -0.710 -1.034
PIU H161 H H 0.000 -6.385 -1.471 -1.530
PIU H162 H H 0.000 -6.877 0.242 -1.557
PIU N2 N NR6 1.000 -8.399 -1.114 -1.055
PIU C11 C CR6 0.000 -9.335 -0.183 -1.060
PIU C13 C CH3 0.000 -8.939 1.270 -1.045
PIU H133 H H 0.000 -9.728 1.847 -0.638
PIU H132 H H 0.000 -8.070 1.394 -0.453
PIU H131 H H 0.000 -8.741 1.592 -2.034
PIU C7 C CR16 0.000 -10.672 -0.528 -1.086
PIU H7 H H 0.000 -11.435 0.240 -1.099
PIU C8 C CR6 0.000 -11.025 -1.868 -1.095
PIU C12 C CH3 0.000 -12.474 -2.284 -1.118
PIU H123 H H 0.000 -13.045 -1.546 -1.619
PIU H122 H H 0.000 -12.568 -3.209 -1.626
PIU H121 H H 0.000 -12.827 -2.389 -0.125
PIU C9 C CR16 0.000 -10.015 -2.817 -1.089
PIU H9 H H 0.000 -10.254 -3.873 -1.101
PIU C10 C CR6 0.000 -8.698 -2.398 -1.068
PIU C14 C CH3 0.000 -7.591 -3.420 -1.061
PIU H143 H H 0.000 -6.789 -3.068 -0.466
PIU H142 H H 0.000 -7.953 -4.331 -0.661
PIU H141 H H 0.000 -7.251 -3.579 -2.052
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
PIU O2 n/a S1 START
PIU S1 O2 C5 .
PIU O1 S1 . .
PIU N1 S1 HN11 .
PIU HN12 N1 . .
PIU HN11 N1 . .
PIU C5 S1 C4 .
PIU C6 C5 H6 .
PIU H6 C6 . .
PIU C4 C5 C3 .
PIU H4 C4 . .
PIU C3 C4 C2 .
PIU H3 C3 . .
PIU C2 C3 C15 .
PIU C1 C2 H1 .
PIU H1 C1 . .
PIU C15 C2 C16 .
PIU H151 C15 . .
PIU H152 C15 . .
PIU C16 C15 N2 .
PIU H161 C16 . .
PIU H162 C16 . .
PIU N2 C16 C11 .
PIU C11 N2 C7 .
PIU C13 C11 H131 .
PIU H133 C13 . .
PIU H132 C13 . .
PIU H131 C13 . .
PIU C7 C11 C8 .
PIU H7 C7 . .
PIU C8 C7 C9 .
PIU C12 C8 H121 .
PIU H123 C12 . .
PIU H122 C12 . .
PIU H121 C12 . .
PIU C9 C8 C10 .
PIU H9 C9 . .
PIU C10 C9 C14 .
PIU C14 C10 H141 .
PIU H143 C14 . .
PIU H142 C14 . .
PIU H141 C14 . END
PIU C1 C6 . ADD
PIU N2 C10 . 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
PIU O1 S1 double 1.436 0.020
PIU S1 O2 double 1.436 0.020
PIU N1 S1 single 1.600 0.020
PIU C5 S1 single 1.595 0.020
PIU HN11 N1 single 1.010 0.020
PIU HN12 N1 single 1.010 0.020
PIU C1 C6 double 1.390 0.020
PIU C1 C2 single 1.390 0.020
PIU H1 C1 single 1.083 0.020
PIU C3 C4 single 1.390 0.020
PIU C2 C3 double 1.390 0.020
PIU H3 C3 single 1.083 0.020
PIU C4 C5 double 1.390 0.020
PIU H4 C4 single 1.083 0.020
PIU C6 C5 single 1.390 0.020
PIU H6 C6 single 1.083 0.020
PIU C15 C2 single 1.511 0.020
PIU C16 C15 single 1.524 0.020
PIU H151 C15 single 1.092 0.020
PIU H152 C15 single 1.092 0.020
PIU N2 C16 single 1.465 0.020
PIU H161 C16 single 1.092 0.020
PIU H162 C16 single 1.092 0.020
PIU N2 C10 double 1.337 0.020
PIU C11 N2 single 1.410 0.020
PIU C7 C11 double 1.390 0.020
PIU C8 C7 single 1.390 0.020
PIU H7 C7 single 1.083 0.020
PIU C10 C9 single 1.390 0.020
PIU C9 C8 double 1.390 0.020
PIU H9 C9 single 1.083 0.020
PIU C14 C10 single 1.506 0.020
PIU C13 C11 single 1.506 0.020
PIU C12 C8 single 1.506 0.020
PIU H121 C12 single 1.059 0.020
PIU H122 C12 single 1.059 0.020
PIU H123 C12 single 1.059 0.020
PIU H131 C13 single 1.059 0.020
PIU H132 C13 single 1.059 0.020
PIU H133 C13 single 1.059 0.020
PIU H141 C14 single 1.059 0.020
PIU H142 C14 single 1.059 0.020
PIU H143 C14 single 1.059 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
PIU O2 S1 O1 109.500 3.000
PIU O2 S1 N1 109.500 3.000
PIU O2 S1 C5 109.500 3.000
PIU O1 S1 N1 109.500 3.000
PIU O1 S1 C5 109.500 3.000
PIU N1 S1 C5 109.500 3.000
PIU S1 N1 HN12 120.000 3.000
PIU S1 N1 HN11 120.000 3.000
PIU HN12 N1 HN11 120.000 3.000
PIU S1 C5 C6 120.000 3.000
PIU S1 C5 C4 120.000 3.000
PIU C6 C5 C4 120.000 3.000
PIU C5 C6 H6 120.000 3.000
PIU C5 C6 C1 120.000 3.000
PIU H6 C6 C1 120.000 3.000
PIU C5 C4 H4 120.000 3.000
PIU C5 C4 C3 120.000 3.000
PIU H4 C4 C3 120.000 3.000
PIU C4 C3 H3 120.000 3.000
PIU C4 C3 C2 120.000 3.000
PIU H3 C3 C2 120.000 3.000
PIU C3 C2 C1 120.000 3.000
PIU C3 C2 C15 120.000 3.000
PIU C1 C2 C15 120.000 3.000
PIU C2 C1 H1 120.000 3.000
PIU C2 C1 C6 120.000 3.000
PIU H1 C1 C6 120.000 3.000
PIU C2 C15 H151 109.470 3.000
PIU C2 C15 H152 109.470 3.000
PIU C2 C15 C16 109.470 3.000
PIU H151 C15 H152 107.900 3.000
PIU H151 C15 C16 109.470 3.000
PIU H152 C15 C16 109.470 3.000
PIU C15 C16 H161 109.470 3.000
PIU C15 C16 H162 109.470 3.000
PIU C15 C16 N2 109.470 3.000
PIU H161 C16 H162 107.900 3.000
PIU H161 C16 N2 109.470 3.000
PIU H162 C16 N2 109.470 3.000
PIU C16 N2 C11 120.000 3.000
PIU C16 N2 C10 120.000 3.000
PIU C11 N2 C10 120.000 3.000
PIU N2 C11 C13 120.000 3.000
PIU N2 C11 C7 120.000 3.000
PIU C13 C11 C7 120.000 3.000
PIU C11 C13 H133 109.470 3.000
PIU C11 C13 H132 109.470 3.000
PIU C11 C13 H131 109.470 3.000
PIU H133 C13 H132 109.470 3.000
PIU H133 C13 H131 109.470 3.000
PIU H132 C13 H131 109.470 3.000
PIU C11 C7 H7 120.000 3.000
PIU C11 C7 C8 120.000 3.000
PIU H7 C7 C8 120.000 3.000
PIU C7 C8 C12 120.000 3.000
PIU C7 C8 C9 120.000 3.000
PIU C12 C8 C9 120.000 3.000
PIU C8 C12 H123 109.470 3.000
PIU C8 C12 H122 109.470 3.000
PIU C8 C12 H121 109.470 3.000
PIU H123 C12 H122 109.470 3.000
PIU H123 C12 H121 109.470 3.000
PIU H122 C12 H121 109.470 3.000
PIU C8 C9 H9 120.000 3.000
PIU C8 C9 C10 120.000 3.000
PIU H9 C9 C10 120.000 3.000
PIU C9 C10 C14 120.000 3.000
PIU C9 C10 N2 120.000 3.000
PIU C14 C10 N2 120.000 3.000
PIU C10 C14 H143 109.470 3.000
PIU C10 C14 H142 109.470 3.000
PIU C10 C14 H141 109.470 3.000
PIU H143 C14 H142 109.470 3.000
PIU H143 C14 H141 109.470 3.000
PIU H142 C14 H141 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
PIU var_1 O2 S1 N1 HN11 37.446 20.000 1
PIU var_2 O2 S1 C5 C4 -157.342 20.000 1
PIU CONST_1 S1 C5 C6 C1 180.000 0.000 0
PIU CONST_2 S1 C5 C4 C3 180.000 0.000 0
PIU CONST_3 C5 C4 C3 C2 0.000 0.000 0
PIU CONST_4 C4 C3 C2 C15 180.000 0.000 0
PIU CONST_5 C3 C2 C1 C6 0.000 0.000 0
PIU CONST_6 C2 C1 C6 C5 0.000 0.000 0
PIU var_3 C3 C2 C15 C16 90.052 20.000 2
PIU var_4 C2 C15 C16 N2 -179.995 20.000 3
PIU var_5 C15 C16 N2 C11 88.896 20.000 1
PIU CONST_7 C16 N2 C10 C9 180.000 0.000 0
PIU CONST_8 C16 N2 C11 C7 180.000 0.000 0
PIU var_6 N2 C11 C13 H131 84.420 20.000 1
PIU CONST_9 N2 C11 C7 C8 0.000 0.000 0
PIU CONST_10 C11 C7 C8 C9 0.000 0.000 0
PIU var_7 C7 C8 C12 H121 -90.324 20.000 1
PIU CONST_11 C7 C8 C9 C10 0.000 0.000 0
PIU CONST_12 C8 C9 C10 C14 180.000 0.000 0
PIU var_8 C9 C10 C14 H141 95.643 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
PIU chir_01 S1 O1 O2 N1 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
PIU plan-1 N1 0.020
PIU plan-1 S1 0.020
PIU plan-1 HN11 0.020
PIU plan-1 HN12 0.020
PIU plan-2 C1 0.020
PIU plan-2 C6 0.020
PIU plan-2 C2 0.020
PIU plan-2 H1 0.020
PIU plan-2 C3 0.020
PIU plan-2 C4 0.020
PIU plan-2 C5 0.020
PIU plan-2 H3 0.020
PIU plan-2 H4 0.020
PIU plan-2 H6 0.020
PIU plan-2 C15 0.020
PIU plan-2 S1 0.020
PIU plan-3 N2 0.020
PIU plan-3 C16 0.020
PIU plan-3 C10 0.020
PIU plan-3 C11 0.020
PIU plan-3 C7 0.020
PIU plan-3 C9 0.020
PIU plan-3 C8 0.020
PIU plan-3 H7 0.020
PIU plan-3 H9 0.020
PIU plan-3 C14 0.020
PIU plan-3 C13 0.020
PIU plan-3 C12 0.020
# ------------------------------------------------------
|
