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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
SC3 SC3 '7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC3
#
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
SC3 O25 O O 0.000 0.000 0.000 0.000
SC3 C2 C CR6 0.000 -1.186 -0.146 0.222
SC3 N3 N NR6 0.000 -2.055 0.789 -0.205
SC3 C26 C CH3 0.000 -1.567 1.965 -0.929
SC3 H263 H H 0.000 -2.006 1.994 -1.892
SC3 H262 H H 0.000 -1.829 2.841 -0.395
SC3 H261 H H 0.000 -0.514 1.910 -1.022
SC3 C4 C CR56 0.000 -3.411 0.639 0.038
SC3 N9 N NRD5 0.000 -4.485 1.374 -0.253
SC3 C8 C CR5 0.000 -5.571 0.786 0.207
SC3 N10 N NT 0.000 -6.852 1.273 0.082
SC3 C15 C CH2 0.000 -7.002 2.331 1.088
SC3 H151 H H 0.000 -6.226 3.085 0.939
SC3 H152 H H 0.000 -6.901 1.899 2.086
SC3 C14 C CH2 0.000 -8.380 2.981 0.949
SC3 H141 H H 0.000 -8.498 3.748 1.717
SC3 H142 H H 0.000 -9.154 2.221 1.074
SC3 N13 N NT2 1.000 -8.501 3.592 -0.381
SC3 H131 H H 0.000 -7.783 4.327 -0.489
SC3 H132 H H 0.000 -9.440 4.012 -0.484
SC3 C12 C CH2 0.000 -8.308 2.561 -1.410
SC3 H121 H H 0.000 -8.374 3.018 -2.399
SC3 H122 H H 0.000 -9.083 1.798 -1.310
SC3 C11 C CH2 0.000 -6.931 1.918 -1.234
SC3 H112 H H 0.000 -6.160 2.687 -1.310
SC3 H111 H H 0.000 -6.778 1.171 -2.016
SC3 N7 N NR5 0.000 -5.228 -0.375 0.825
SC3 C5 C CR56 0.000 -3.848 -0.488 0.726
SC3 C6 C CR6 0.000 -2.906 -1.441 1.150
SC3 O23 O O 0.000 -3.266 -2.440 1.749
SC3 N1 N NR6 0.000 -1.598 -1.239 0.889
SC3 C24 C CH3 0.000 -0.612 -2.227 1.332
SC3 H243 H H 0.000 -0.652 -2.317 2.386
SC3 H242 H H 0.000 -0.829 -3.165 0.889
SC3 H241 H H 0.000 0.357 -1.915 1.041
SC3 C16 C CH2 0.000 -6.139 -1.324 1.469
SC3 H161 H H 0.000 -6.957 -0.777 1.943
SC3 H162 H H 0.000 -5.596 -1.892 2.227
SC3 C17 C CR6 0.000 -6.697 -2.267 0.435
SC3 C22 C CR16 0.000 -6.037 -3.449 0.149
SC3 H22 H H 0.000 -5.121 -3.697 0.669
SC3 C21 C CR16 0.000 -6.549 -4.313 -0.801
SC3 H21 H H 0.000 -6.032 -5.238 -1.025
SC3 C20 C CR16 0.000 -7.720 -3.997 -1.464
SC3 H20 H H 0.000 -8.120 -4.674 -2.208
SC3 C19 C CR16 0.000 -8.379 -2.816 -1.179
SC3 H19 H H 0.000 -9.295 -2.567 -1.701
SC3 C18 C CR16 0.000 -7.870 -1.953 -0.227
SC3 H18 H H 0.000 -8.390 -1.031 0.002
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
SC3 O25 n/a C2 START
SC3 C2 O25 N3 .
SC3 N3 C2 C4 .
SC3 C26 N3 H261 .
SC3 H263 C26 . .
SC3 H262 C26 . .
SC3 H261 C26 . .
SC3 C4 N3 N9 .
SC3 N9 C4 C8 .
SC3 C8 N9 N7 .
SC3 N10 C8 C15 .
SC3 C15 N10 C14 .
SC3 H151 C15 . .
SC3 H152 C15 . .
SC3 C14 C15 N13 .
SC3 H141 C14 . .
SC3 H142 C14 . .
SC3 N13 C14 C12 .
SC3 H131 N13 . .
SC3 H132 N13 . .
SC3 C12 N13 C11 .
SC3 H121 C12 . .
SC3 H122 C12 . .
SC3 C11 C12 H111 .
SC3 H112 C11 . .
SC3 H111 C11 . .
SC3 N7 C8 C16 .
SC3 C5 N7 C6 .
SC3 C6 C5 N1 .
SC3 O23 C6 . .
SC3 N1 C6 C24 .
SC3 C24 N1 H241 .
SC3 H243 C24 . .
SC3 H242 C24 . .
SC3 H241 C24 . .
SC3 C16 N7 C17 .
SC3 H161 C16 . .
SC3 H162 C16 . .
SC3 C17 C16 C22 .
SC3 C22 C17 C21 .
SC3 H22 C22 . .
SC3 C21 C22 C20 .
SC3 H21 C21 . .
SC3 C20 C21 C19 .
SC3 H20 C20 . .
SC3 C19 C20 C18 .
SC3 H19 C19 . .
SC3 C18 C19 H18 .
SC3 H18 C18 . END
SC3 N1 C2 . ADD
SC3 C4 C5 . ADD
SC3 N10 C11 . ADD
SC3 C17 C18 . 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
SC3 N1 C2 single 1.410 0.020
SC3 N1 C6 single 1.410 0.020
SC3 C24 N1 single 1.465 0.020
SC3 N3 C2 single 1.410 0.020
SC3 C2 O25 double 1.250 0.020
SC3 C4 N3 single 1.337 0.020
SC3 C26 N3 single 1.465 0.020
SC3 C4 C5 double 1.490 0.020
SC3 N9 C4 single 1.350 0.020
SC3 C6 C5 single 1.490 0.020
SC3 C5 N7 single 1.337 0.020
SC3 O23 C6 double 1.250 0.020
SC3 N7 C8 single 1.337 0.020
SC3 C16 N7 single 1.462 0.020
SC3 C8 N9 double 1.350 0.020
SC3 N10 C8 single 1.455 0.020
SC3 N10 C11 single 1.469 0.020
SC3 C15 N10 single 1.469 0.020
SC3 C11 C12 single 1.524 0.020
SC3 H111 C11 single 1.092 0.020
SC3 H112 C11 single 1.092 0.020
SC3 C12 N13 single 1.472 0.020
SC3 H121 C12 single 1.092 0.020
SC3 H122 C12 single 1.092 0.020
SC3 N13 C14 single 1.472 0.020
SC3 H131 N13 single 1.033 0.020
SC3 H132 N13 single 1.033 0.020
SC3 C14 C15 single 1.524 0.020
SC3 H141 C14 single 1.092 0.020
SC3 H142 C14 single 1.092 0.020
SC3 H151 C15 single 1.092 0.020
SC3 H152 C15 single 1.092 0.020
SC3 C17 C16 single 1.511 0.020
SC3 H161 C16 single 1.092 0.020
SC3 H162 C16 single 1.092 0.020
SC3 C17 C18 single 1.390 0.020
SC3 C22 C17 double 1.390 0.020
SC3 C18 C19 double 1.390 0.020
SC3 H18 C18 single 1.083 0.020
SC3 C19 C20 single 1.390 0.020
SC3 H19 C19 single 1.083 0.020
SC3 C20 C21 double 1.390 0.020
SC3 H20 C20 single 1.083 0.020
SC3 C21 C22 single 1.390 0.020
SC3 H21 C21 single 1.083 0.020
SC3 H22 C22 single 1.083 0.020
SC3 H241 C24 single 1.059 0.020
SC3 H242 C24 single 1.059 0.020
SC3 H243 C24 single 1.059 0.020
SC3 H261 C26 single 1.059 0.020
SC3 H262 C26 single 1.059 0.020
SC3 H263 C26 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
SC3 O25 C2 N3 120.000 3.000
SC3 O25 C2 N1 120.000 3.000
SC3 N3 C2 N1 120.000 3.000
SC3 C2 N3 C26 120.000 3.000
SC3 C2 N3 C4 120.000 3.000
SC3 C26 N3 C4 120.000 3.000
SC3 N3 C26 H263 109.470 3.000
SC3 N3 C26 H262 109.470 3.000
SC3 N3 C26 H261 109.470 3.000
SC3 H263 C26 H262 109.470 3.000
SC3 H263 C26 H261 109.470 3.000
SC3 H262 C26 H261 109.470 3.000
SC3 N3 C4 N9 120.000 3.000
SC3 N3 C4 C5 120.000 3.000
SC3 N9 C4 C5 108.000 3.000
SC3 C4 N9 C8 108.000 3.000
SC3 N9 C8 N10 108.000 3.000
SC3 N9 C8 N7 108.000 3.000
SC3 N10 C8 N7 108.000 3.000
SC3 C8 N10 C15 109.500 3.000
SC3 C8 N10 C11 109.500 3.000
SC3 C15 N10 C11 109.470 3.000
SC3 N10 C15 H151 109.470 3.000
SC3 N10 C15 H152 109.470 3.000
SC3 N10 C15 C14 109.470 3.000
SC3 H151 C15 H152 107.900 3.000
SC3 H151 C15 C14 109.470 3.000
SC3 H152 C15 C14 109.470 3.000
SC3 C15 C14 H141 109.470 3.000
SC3 C15 C14 H142 109.470 3.000
SC3 C15 C14 N13 109.500 3.000
SC3 H141 C14 H142 107.900 3.000
SC3 H141 C14 N13 109.500 3.000
SC3 H142 C14 N13 109.500 3.000
SC3 C14 N13 H131 109.500 3.000
SC3 C14 N13 H132 109.500 3.000
SC3 C14 N13 C12 109.500 3.000
SC3 H131 N13 H132 109.500 3.000
SC3 H131 N13 C12 109.500 3.000
SC3 H132 N13 C12 109.500 3.000
SC3 N13 C12 H121 109.500 3.000
SC3 N13 C12 H122 109.500 3.000
SC3 N13 C12 C11 109.500 3.000
SC3 H121 C12 H122 107.900 3.000
SC3 H121 C12 C11 109.470 3.000
SC3 H122 C12 C11 109.470 3.000
SC3 C12 C11 H112 109.470 3.000
SC3 C12 C11 H111 109.470 3.000
SC3 C12 C11 N10 109.470 3.000
SC3 H112 C11 H111 107.900 3.000
SC3 H112 C11 N10 109.470 3.000
SC3 H111 C11 N10 109.470 3.000
SC3 C8 N7 C5 108.000 3.000
SC3 C8 N7 C16 126.000 3.000
SC3 C5 N7 C16 126.000 3.000
SC3 N7 C5 C6 120.000 3.000
SC3 N7 C5 C4 108.000 3.000
SC3 C6 C5 C4 120.000 3.000
SC3 C5 C6 O23 120.000 3.000
SC3 C5 C6 N1 120.000 3.000
SC3 O23 C6 N1 120.000 3.000
SC3 C6 N1 C24 120.000 3.000
SC3 C6 N1 C2 120.000 3.000
SC3 C24 N1 C2 120.000 3.000
SC3 N1 C24 H243 109.470 3.000
SC3 N1 C24 H242 109.470 3.000
SC3 N1 C24 H241 109.470 3.000
SC3 H243 C24 H242 109.470 3.000
SC3 H243 C24 H241 109.470 3.000
SC3 H242 C24 H241 109.470 3.000
SC3 N7 C16 H161 109.500 3.000
SC3 N7 C16 H162 109.500 3.000
SC3 N7 C16 C17 109.500 3.000
SC3 H161 C16 H162 107.900 3.000
SC3 H161 C16 C17 109.470 3.000
SC3 H162 C16 C17 109.470 3.000
SC3 C16 C17 C22 120.000 3.000
SC3 C16 C17 C18 120.000 3.000
SC3 C22 C17 C18 120.000 3.000
SC3 C17 C22 H22 120.000 3.000
SC3 C17 C22 C21 120.000 3.000
SC3 H22 C22 C21 120.000 3.000
SC3 C22 C21 H21 120.000 3.000
SC3 C22 C21 C20 120.000 3.000
SC3 H21 C21 C20 120.000 3.000
SC3 C21 C20 H20 120.000 3.000
SC3 C21 C20 C19 120.000 3.000
SC3 H20 C20 C19 120.000 3.000
SC3 C20 C19 H19 120.000 3.000
SC3 C20 C19 C18 120.000 3.000
SC3 H19 C19 C18 120.000 3.000
SC3 C19 C18 H18 120.000 3.000
SC3 C19 C18 C17 120.000 3.000
SC3 H18 C18 C17 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
SC3 CONST_1 O25 C2 N3 C4 180.000 0.000 0
SC3 var_1 C2 N3 C26 H261 0.034 20.000 1
SC3 CONST_2 C2 N3 C4 N9 180.000 0.000 0
SC3 CONST_3 N3 C4 C5 N7 180.000 0.000 0
SC3 CONST_4 N3 C4 N9 C8 180.000 0.000 0
SC3 CONST_5 C4 N9 C8 N7 0.000 0.000 0
SC3 var_2 N9 C8 N10 C15 -77.837 20.000 1
SC3 var_3 C8 N10 C11 C12 180.000 20.000 1
SC3 var_4 C8 N10 C15 C14 180.000 20.000 1
SC3 var_5 N10 C15 C14 N13 -60.000 20.000 3
SC3 var_6 C15 C14 N13 C12 60.000 20.000 1
SC3 var_7 C14 N13 C12 C11 -60.000 20.000 1
SC3 var_8 N13 C12 C11 N10 60.000 20.000 3
SC3 CONST_6 N9 C8 N7 C16 180.000 0.000 0
SC3 CONST_7 C8 N7 C5 C6 180.000 0.000 0
SC3 CONST_8 N7 C5 C6 N1 180.000 0.000 0
SC3 CONST_9 C5 C6 N1 C24 180.000 0.000 0
SC3 CONST_10 C6 N1 C2 O25 180.000 0.000 0
SC3 var_9 C6 N1 C24 H241 179.672 20.000 1
SC3 var_10 C8 N7 C16 C17 84.769 20.000 1
SC3 var_11 N7 C16 C17 C22 89.917 20.000 2
SC3 CONST_11 C16 C17 C18 C19 180.000 0.000 0
SC3 CONST_12 C16 C17 C22 C21 180.000 0.000 0
SC3 CONST_13 C17 C22 C21 C20 0.000 0.000 0
SC3 CONST_14 C22 C21 C20 C19 0.000 0.000 0
SC3 CONST_15 C21 C20 C19 C18 0.000 0.000 0
SC3 CONST_16 C20 C19 C18 C17 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
SC3 chir_01 N10 C8 C11 C15 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
SC3 plan-1 N1 0.020
SC3 plan-1 C2 0.020
SC3 plan-1 C6 0.020
SC3 plan-1 C24 0.020
SC3 plan-1 N3 0.020
SC3 plan-1 O25 0.020
SC3 plan-1 C4 0.020
SC3 plan-1 C26 0.020
SC3 plan-1 C5 0.020
SC3 plan-1 N9 0.020
SC3 plan-1 N7 0.020
SC3 plan-1 C8 0.020
SC3 plan-1 O23 0.020
SC3 plan-1 C16 0.020
SC3 plan-1 N10 0.020
SC3 plan-2 C17 0.020
SC3 plan-2 C16 0.020
SC3 plan-2 C18 0.020
SC3 plan-2 C22 0.020
SC3 plan-2 C19 0.020
SC3 plan-2 C20 0.020
SC3 plan-2 C21 0.020
SC3 plan-2 H18 0.020
SC3 plan-2 H19 0.020
SC3 plan-2 H20 0.020
SC3 plan-2 H21 0.020
SC3 plan-2 H22 0.020
# ------------------------------------------------------
|
