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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
SAZ SAZ '(1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-' non-polymer 41 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAZ
#
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
SAZ C36 C CH3 0.000 0.000 0.000 0.000
SAZ H361 H H 0.000 0.691 -0.529 -0.603
SAZ H362 H H 0.000 0.182 1.040 -0.083
SAZ H363 H H 0.000 0.112 -0.298 1.010
SAZ N35 N NT1 1.000 -1.368 -0.294 -0.449
SAZ H35 H H 0.000 -1.477 -0.003 -1.434
SAZ C10 C CH2 0.000 -1.620 -1.737 -0.335
SAZ H101 H H 0.000 -2.657 -1.947 -0.607
SAZ H102 H H 0.000 -1.444 -2.056 0.695
SAZ C09 C CH2 0.000 -0.680 -2.495 -1.274
SAZ H091 H H 0.000 0.356 -2.283 -1.001
SAZ H092 H H 0.000 -0.857 -2.174 -2.302
SAZ C08 C C1 0.000 -0.939 -3.975 -1.156
SAZ H08 H H 0.000 -0.928 -4.449 -0.189
SAZ C13 C C 0.000 -1.177 -4.686 -2.231
SAZ C17 C CH3 0.000 -1.351 -6.179 -2.124
SAZ H173 H H 0.000 -2.313 -6.450 -2.476
SAZ H172 H H 0.000 -0.613 -6.664 -2.710
SAZ H171 H H 0.000 -1.249 -6.476 -1.113
SAZ C16 C CH3 0.000 -1.277 -4.010 -3.574
SAZ H163 H H 0.000 -0.598 -4.462 -4.250
SAZ H162 H H 0.000 -2.264 -4.108 -3.948
SAZ H161 H H 0.000 -1.041 -2.982 -3.472
SAZ C01 C CH1 0.000 -2.327 0.439 0.388
SAZ H01 H H 0.000 -2.171 0.177 1.444
SAZ C03 C CH2 0.000 -3.757 0.073 -0.027
SAZ H031 H H 0.000 -3.882 -1.011 -0.018
SAZ H032 H H 0.000 -3.963 0.455 -1.029
SAZ C07 C CH2 0.000 -4.728 0.708 0.972
SAZ H071 H H 0.000 -4.648 0.187 1.928
SAZ H072 H H 0.000 -5.746 0.612 0.590
SAZ C25 C C 0.000 -4.397 2.160 1.162
SAZ C26 C CH3 0.000 -5.445 3.047 1.782
SAZ H263 H H 0.000 -5.340 4.034 1.410
SAZ H262 H H 0.000 -6.409 2.681 1.539
SAZ H261 H H 0.000 -5.326 3.054 2.835
SAZ C05 C C1 0.000 -3.268 2.696 0.828
SAZ H05 H H 0.000 -3.134 3.748 1.014
SAZ C02 C CH2 0.000 -2.132 1.944 0.197
SAZ H022 H H 0.000 -1.195 2.253 0.665
SAZ H021 H H 0.000 -2.099 2.175 -0.870
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
SAZ C36 n/a N35 START
SAZ H361 C36 . .
SAZ H362 C36 . .
SAZ H363 C36 . .
SAZ N35 C36 C01 .
SAZ H35 N35 . .
SAZ C10 N35 C09 .
SAZ H101 C10 . .
SAZ H102 C10 . .
SAZ C09 C10 C08 .
SAZ H091 C09 . .
SAZ H092 C09 . .
SAZ C08 C09 C13 .
SAZ H08 C08 . .
SAZ C13 C08 C16 .
SAZ C17 C13 H171 .
SAZ H173 C17 . .
SAZ H172 C17 . .
SAZ H171 C17 . .
SAZ C16 C13 H161 .
SAZ H163 C16 . .
SAZ H162 C16 . .
SAZ H161 C16 . .
SAZ C01 N35 C03 .
SAZ H01 C01 . .
SAZ C03 C01 C07 .
SAZ H031 C03 . .
SAZ H032 C03 . .
SAZ C07 C03 C25 .
SAZ H071 C07 . .
SAZ H072 C07 . .
SAZ C25 C07 C05 .
SAZ C26 C25 H261 .
SAZ H263 C26 . .
SAZ H262 C26 . .
SAZ H261 C26 . .
SAZ C05 C25 C02 .
SAZ H05 C05 . .
SAZ C02 C05 H021 .
SAZ H022 C02 . .
SAZ H021 C02 . END
SAZ C01 C02 . 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
SAZ C01 C02 single 1.524 0.020
SAZ C03 C01 single 1.524 0.020
SAZ C01 N35 single 1.475 0.020
SAZ H01 C01 single 1.099 0.020
SAZ C02 C05 single 1.510 0.020
SAZ H021 C02 single 1.092 0.020
SAZ H022 C02 single 1.092 0.020
SAZ C07 C03 single 1.524 0.020
SAZ H031 C03 single 1.092 0.020
SAZ H032 C03 single 1.092 0.020
SAZ C05 C25 double 1.340 0.020
SAZ H05 C05 single 1.077 0.020
SAZ C25 C07 single 1.510 0.020
SAZ H071 C07 single 1.092 0.020
SAZ H072 C07 single 1.092 0.020
SAZ C08 C09 single 1.510 0.020
SAZ C13 C08 double 1.340 0.020
SAZ H08 C08 single 1.077 0.020
SAZ C09 C10 single 1.524 0.020
SAZ H091 C09 single 1.092 0.020
SAZ H092 C09 single 1.092 0.020
SAZ C10 N35 single 1.472 0.020
SAZ H101 C10 single 1.092 0.020
SAZ H102 C10 single 1.092 0.020
SAZ C16 C13 single 1.500 0.020
SAZ C17 C13 single 1.500 0.020
SAZ H161 C16 single 1.059 0.020
SAZ H162 C16 single 1.059 0.020
SAZ H163 C16 single 1.059 0.020
SAZ H171 C17 single 1.059 0.020
SAZ H172 C17 single 1.059 0.020
SAZ H173 C17 single 1.059 0.020
SAZ C26 C25 single 1.500 0.020
SAZ H261 C26 single 1.059 0.020
SAZ H262 C26 single 1.059 0.020
SAZ H263 C26 single 1.059 0.020
SAZ N35 C36 single 1.472 0.020
SAZ H35 N35 single 1.033 0.020
SAZ H361 C36 single 1.059 0.020
SAZ H362 C36 single 1.059 0.020
SAZ H363 C36 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
SAZ H361 C36 H362 109.470 3.000
SAZ H361 C36 H363 109.470 3.000
SAZ H362 C36 H363 109.470 3.000
SAZ H361 C36 N35 109.500 3.000
SAZ H362 C36 N35 109.500 3.000
SAZ H363 C36 N35 109.500 3.000
SAZ C36 N35 H35 109.500 3.000
SAZ C36 N35 C10 109.500 3.000
SAZ C36 N35 C01 109.500 3.000
SAZ H35 N35 C10 109.500 3.000
SAZ H35 N35 C01 109.500 3.000
SAZ C10 N35 C01 109.500 3.000
SAZ N35 C10 H101 109.500 3.000
SAZ N35 C10 H102 109.500 3.000
SAZ N35 C10 C09 109.500 3.000
SAZ H101 C10 H102 107.900 3.000
SAZ H101 C10 C09 109.470 3.000
SAZ H102 C10 C09 109.470 3.000
SAZ C10 C09 H091 109.470 3.000
SAZ C10 C09 H092 109.470 3.000
SAZ C10 C09 C08 109.470 3.000
SAZ H091 C09 H092 107.900 3.000
SAZ H091 C09 C08 109.470 3.000
SAZ H092 C09 C08 109.470 3.000
SAZ C09 C08 H08 120.000 3.000
SAZ C09 C08 C13 120.500 3.000
SAZ H08 C08 C13 120.000 3.000
SAZ C08 C13 C17 120.000 3.000
SAZ C08 C13 C16 120.000 3.000
SAZ C17 C13 C16 120.000 3.000
SAZ C13 C17 H173 109.470 3.000
SAZ C13 C17 H172 109.470 3.000
SAZ C13 C17 H171 109.470 3.000
SAZ H173 C17 H172 109.470 3.000
SAZ H173 C17 H171 109.470 3.000
SAZ H172 C17 H171 109.470 3.000
SAZ C13 C16 H163 109.470 3.000
SAZ C13 C16 H162 109.470 3.000
SAZ C13 C16 H161 109.470 3.000
SAZ H163 C16 H162 109.470 3.000
SAZ H163 C16 H161 109.470 3.000
SAZ H162 C16 H161 109.470 3.000
SAZ N35 C01 H01 109.500 3.000
SAZ N35 C01 C03 109.500 3.000
SAZ N35 C01 C02 109.500 3.000
SAZ H01 C01 C03 108.340 3.000
SAZ H01 C01 C02 108.340 3.000
SAZ C03 C01 C02 109.470 3.000
SAZ C01 C03 H031 109.470 3.000
SAZ C01 C03 H032 109.470 3.000
SAZ C01 C03 C07 111.000 3.000
SAZ H031 C03 H032 107.900 3.000
SAZ H031 C03 C07 109.470 3.000
SAZ H032 C03 C07 109.470 3.000
SAZ C03 C07 H071 109.470 3.000
SAZ C03 C07 H072 109.470 3.000
SAZ C03 C07 C25 109.470 3.000
SAZ H071 C07 H072 107.900 3.000
SAZ H071 C07 C25 109.470 3.000
SAZ H072 C07 C25 109.470 3.000
SAZ C07 C25 C26 120.000 3.000
SAZ C07 C25 C05 120.000 3.000
SAZ C26 C25 C05 120.000 3.000
SAZ C25 C26 H263 109.470 3.000
SAZ C25 C26 H262 109.470 3.000
SAZ C25 C26 H261 109.470 3.000
SAZ H263 C26 H262 109.470 3.000
SAZ H263 C26 H261 109.470 3.000
SAZ H262 C26 H261 109.470 3.000
SAZ C25 C05 H05 120.000 3.000
SAZ C25 C05 C02 120.500 3.000
SAZ H05 C05 C02 120.000 3.000
SAZ C05 C02 H022 109.470 3.000
SAZ C05 C02 H021 109.470 3.000
SAZ C05 C02 C01 109.470 3.000
SAZ H022 C02 H021 107.900 3.000
SAZ H022 C02 C01 109.470 3.000
SAZ H021 C02 C01 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
SAZ var_1 H363 C36 N35 C01 59.955 20.000 1
SAZ var_2 C36 N35 C10 C09 -63.544 20.000 1
SAZ var_3 N35 C10 C09 C08 179.976 20.000 3
SAZ var_4 C10 C09 C08 C13 127.213 20.000 1
SAZ CONST_1 C09 C08 C13 C16 -3.785 0.000 0
SAZ var_5 C08 C13 C17 H171 0.054 20.000 1
SAZ var_6 C08 C13 C16 H161 5.208 20.000 1
SAZ var_7 C36 N35 C01 C03 -176.870 20.000 1
SAZ var_8 N35 C01 C02 C05 180.000 20.000 3
SAZ var_9 N35 C01 C03 C07 180.000 20.000 3
SAZ var_10 C01 C03 C07 C25 60.000 20.000 3
SAZ var_11 C03 C07 C25 C05 -30.000 20.000 3
SAZ var_12 C07 C25 C26 H261 89.980 20.000 1
SAZ var_13 C07 C25 C05 C02 0.000 20.000 1
SAZ var_14 C25 C05 C02 C01 -30.000 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
SAZ chir_01 C01 C02 C03 N35 negativ
SAZ chir_02 N35 C01 C10 C36 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
SAZ plan-1 C05 0.020
SAZ plan-1 C02 0.020
SAZ plan-1 C25 0.020
SAZ plan-1 H05 0.020
SAZ plan-2 C08 0.020
SAZ plan-2 C09 0.020
SAZ plan-2 C13 0.020
SAZ plan-2 H08 0.020
SAZ plan-2 C16 0.020
SAZ plan-2 C17 0.020
SAZ plan-3 C25 0.020
SAZ plan-3 C05 0.020
SAZ plan-3 C07 0.020
SAZ plan-3 C26 0.020
SAZ plan-3 H05 0.020
# ------------------------------------------------------
|
