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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
SCZ SCZ '3-cyclopropyl-5-phenyl-N-(pyridin-3-' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCZ
#
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
SCZ H262 H H 0.000 -1.228 1.359 0.056
SCZ C26 C CH2 0.000 -0.907 0.433 -0.423
SCZ H261 H H 0.000 -0.159 -0.060 0.203
SCZ C25 C CH2 0.000 -1.316 -0.020 -1.826
SCZ H252 H H 0.000 -0.905 -0.884 -2.352
SCZ H251 H H 0.000 -1.974 0.535 -2.498
SCZ C24 C CH1 0.000 -2.111 -0.493 -0.607
SCZ H24 H H 0.000 -1.976 -1.542 -0.308
SCZ C01 C CR5 0.000 -3.481 0.099 -0.399
SCZ C05 C CR15 0.000 -3.774 1.442 -0.211
SCZ H05 H H 0.000 -3.049 2.246 -0.189
SCZ N04 N NRD5 0.000 -5.071 1.580 -0.065
SCZ C02 C CR56 0.000 -4.679 -0.603 -0.353
SCZ N06 N NRD6 0.000 -4.968 -1.906 -0.470
SCZ C07 C CR6 0.000 -6.217 -2.334 -0.389
SCZ C11 C CR6 0.000 -6.513 -3.780 -0.522
SCZ C23 C CR16 0.000 -5.478 -4.690 -0.732
SCZ H23 H H 0.000 -4.455 -4.341 -0.803
SCZ C22 C CR16 0.000 -5.758 -6.036 -0.850
SCZ H22 H H 0.000 -4.953 -6.744 -1.004
SCZ C21 C CR16 0.000 -7.065 -6.483 -0.771
SCZ H21 H H 0.000 -7.281 -7.539 -0.869
SCZ C20 C CR16 0.000 -8.097 -5.584 -0.567
SCZ H20 H H 0.000 -9.118 -5.940 -0.506
SCZ C19 C CR16 0.000 -7.828 -4.237 -0.442
SCZ H19 H H 0.000 -8.637 -3.535 -0.282
SCZ C08 C CR16 0.000 -7.266 -1.422 -0.176
SCZ H08 H H 0.000 -8.289 -1.769 -0.110
SCZ C09 C CR6 0.000 -6.978 -0.092 -0.055
SCZ N03 N NR56 0.000 -5.673 0.319 -0.145
SCZ N10 N NH1 0.000 -7.987 0.826 0.154
SCZ HN10 H H 0.000 -7.766 1.807 0.242
SCZ C12 C CH2 0.000 -9.377 0.376 0.249
SCZ H121 H H 0.000 -9.477 -0.323 1.082
SCZ H122 H H 0.000 -9.662 -0.123 -0.680
SCZ C13 C CR6 0.000 -10.275 1.565 0.477
SCZ C18 C CR16 0.000 -10.817 2.252 -0.599
SCZ H18 H H 0.000 -10.608 1.943 -1.616
SCZ C17 C CR16 0.000 -11.633 3.343 -0.341
SCZ H17 H H 0.000 -12.074 3.903 -1.157
SCZ C16 C CR16 0.000 -11.877 3.707 0.970
SCZ H16 H H 0.000 -12.513 4.559 1.179
SCZ N15 N NRD6 0.000 -11.345 3.029 1.968
SCZ C14 C CR16 0.000 -10.565 1.987 1.761
SCZ H14 H H 0.000 -10.145 1.456 2.606
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
SCZ H262 n/a C26 START
SCZ C26 H262 C24 .
SCZ H261 C26 . .
SCZ C25 C26 H251 .
SCZ H252 C25 . .
SCZ H251 C25 . .
SCZ C24 C26 C01 .
SCZ H24 C24 . .
SCZ C01 C24 C02 .
SCZ C05 C01 N04 .
SCZ H05 C05 . .
SCZ N04 C05 . .
SCZ C02 C01 N06 .
SCZ N06 C02 C07 .
SCZ C07 N06 C08 .
SCZ C11 C07 C23 .
SCZ C23 C11 C22 .
SCZ H23 C23 . .
SCZ C22 C23 C21 .
SCZ H22 C22 . .
SCZ C21 C22 C20 .
SCZ H21 C21 . .
SCZ C20 C21 C19 .
SCZ H20 C20 . .
SCZ C19 C20 H19 .
SCZ H19 C19 . .
SCZ C08 C07 C09 .
SCZ H08 C08 . .
SCZ C09 C08 N10 .
SCZ N03 C09 . .
SCZ N10 C09 C12 .
SCZ HN10 N10 . .
SCZ C12 N10 C13 .
SCZ H121 C12 . .
SCZ H122 C12 . .
SCZ C13 C12 C18 .
SCZ C18 C13 C17 .
SCZ H18 C18 . .
SCZ C17 C18 C16 .
SCZ H17 C17 . .
SCZ C16 C17 N15 .
SCZ H16 C16 . .
SCZ N15 C16 C14 .
SCZ C14 N15 H14 .
SCZ H14 C14 . END
SCZ C02 N03 . ADD
SCZ N03 N04 . ADD
SCZ C11 C19 . ADD
SCZ C13 C14 . ADD
SCZ C24 C25 . 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
SCZ N15 C16 double 1.337 0.020
SCZ C14 N15 single 1.337 0.020
SCZ C16 C17 single 1.390 0.020
SCZ C13 C14 double 1.390 0.020
SCZ C17 C18 double 1.390 0.020
SCZ C18 C13 single 1.390 0.020
SCZ C13 C12 single 1.511 0.020
SCZ C12 N10 single 1.450 0.020
SCZ N10 C09 single 1.350 0.020
SCZ N04 C05 double 1.350 0.020
SCZ N03 N04 single 1.402 0.020
SCZ C05 C01 single 1.387 0.020
SCZ N03 C09 single 1.337 0.020
SCZ C09 C08 double 1.390 0.020
SCZ C02 N03 single 1.337 0.020
SCZ C02 C01 double 1.490 0.020
SCZ C01 C24 single 1.480 0.020
SCZ C08 C07 single 1.390 0.020
SCZ N06 C02 single 1.355 0.020
SCZ C24 C25 single 1.524 0.020
SCZ C24 C26 single 1.524 0.020
SCZ C07 N06 double 1.350 0.020
SCZ C11 C07 single 1.487 0.020
SCZ C25 C26 single 1.524 0.020
SCZ C23 C11 double 1.390 0.020
SCZ C11 C19 single 1.390 0.020
SCZ C22 C23 single 1.390 0.020
SCZ C19 C20 double 1.390 0.020
SCZ C21 C22 double 1.390 0.020
SCZ C20 C21 single 1.390 0.020
SCZ H05 C05 single 1.083 0.020
SCZ H08 C08 single 1.083 0.020
SCZ HN10 N10 single 1.010 0.020
SCZ H121 C12 single 1.092 0.020
SCZ H122 C12 single 1.092 0.020
SCZ H14 C14 single 1.083 0.020
SCZ H16 C16 single 1.083 0.020
SCZ H17 C17 single 1.083 0.020
SCZ H18 C18 single 1.083 0.020
SCZ H19 C19 single 1.083 0.020
SCZ H20 C20 single 1.083 0.020
SCZ H21 C21 single 1.083 0.020
SCZ H22 C22 single 1.083 0.020
SCZ H23 C23 single 1.083 0.020
SCZ H24 C24 single 1.099 0.020
SCZ H251 C25 single 1.092 0.020
SCZ H252 C25 single 1.092 0.020
SCZ H261 C26 single 1.092 0.020
SCZ C26 H262 single 1.092 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
SCZ H262 C26 H261 107.900 3.000
SCZ H262 C26 C25 109.470 3.000
SCZ H262 C26 C24 109.470 3.000
SCZ H261 C26 C25 109.470 3.000
SCZ H261 C26 C24 109.470 3.000
SCZ C25 C26 C24 60.000 3.000
SCZ C26 C25 H252 109.470 3.000
SCZ C26 C25 H251 109.470 3.000
SCZ C26 C25 C24 60.000 3.000
SCZ H252 C25 H251 107.900 3.000
SCZ H252 C25 C24 109.470 3.000
SCZ H251 C25 C24 109.470 3.000
SCZ C26 C24 H24 108.340 3.000
SCZ C26 C24 C01 109.470 3.000
SCZ C26 C24 C25 60.000 3.000
SCZ H24 C24 C01 109.470 3.000
SCZ H24 C24 C25 108.340 3.000
SCZ C01 C24 C25 109.470 3.000
SCZ C24 C01 C05 108.000 3.000
SCZ C24 C01 C02 108.000 3.000
SCZ C05 C01 C02 108.000 3.000
SCZ C01 C05 H05 126.000 3.000
SCZ C01 C05 N04 108.000 3.000
SCZ H05 C05 N04 126.000 3.000
SCZ C05 N04 N03 108.000 3.000
SCZ C01 C02 N06 120.000 3.000
SCZ C01 C02 N03 108.000 3.000
SCZ N06 C02 N03 120.000 3.000
SCZ C02 N06 C07 120.000 3.000
SCZ N06 C07 C11 120.000 3.000
SCZ N06 C07 C08 120.000 3.000
SCZ C11 C07 C08 120.000 3.000
SCZ C07 C11 C23 120.000 3.000
SCZ C07 C11 C19 120.000 3.000
SCZ C23 C11 C19 120.000 3.000
SCZ C11 C23 H23 120.000 3.000
SCZ C11 C23 C22 120.000 3.000
SCZ H23 C23 C22 120.000 3.000
SCZ C23 C22 H22 120.000 3.000
SCZ C23 C22 C21 120.000 3.000
SCZ H22 C22 C21 120.000 3.000
SCZ C22 C21 H21 120.000 3.000
SCZ C22 C21 C20 120.000 3.000
SCZ H21 C21 C20 120.000 3.000
SCZ C21 C20 H20 120.000 3.000
SCZ C21 C20 C19 120.000 3.000
SCZ H20 C20 C19 120.000 3.000
SCZ C20 C19 H19 120.000 3.000
SCZ C20 C19 C11 120.000 3.000
SCZ H19 C19 C11 120.000 3.000
SCZ C07 C08 H08 120.000 3.000
SCZ C07 C08 C09 120.000 3.000
SCZ H08 C08 C09 120.000 3.000
SCZ C08 C09 N03 120.000 3.000
SCZ C08 C09 N10 120.000 3.000
SCZ N03 C09 N10 120.000 3.000
SCZ C09 N03 C02 120.000 3.000
SCZ C09 N03 N04 120.000 3.000
SCZ C02 N03 N04 120.000 3.000
SCZ C09 N10 HN10 120.000 3.000
SCZ C09 N10 C12 120.000 3.000
SCZ HN10 N10 C12 118.500 3.000
SCZ N10 C12 H121 109.470 3.000
SCZ N10 C12 H122 109.470 3.000
SCZ N10 C12 C13 109.500 3.000
SCZ H121 C12 H122 107.900 3.000
SCZ H121 C12 C13 109.470 3.000
SCZ H122 C12 C13 109.470 3.000
SCZ C12 C13 C18 120.000 3.000
SCZ C12 C13 C14 120.000 3.000
SCZ C18 C13 C14 120.000 3.000
SCZ C13 C18 H18 120.000 3.000
SCZ C13 C18 C17 120.000 3.000
SCZ H18 C18 C17 120.000 3.000
SCZ C18 C17 H17 120.000 3.000
SCZ C18 C17 C16 120.000 3.000
SCZ H17 C17 C16 120.000 3.000
SCZ C17 C16 H16 120.000 3.000
SCZ C17 C16 N15 120.000 3.000
SCZ H16 C16 N15 120.000 3.000
SCZ C16 N15 C14 120.000 3.000
SCZ N15 C14 H14 120.000 3.000
SCZ N15 C14 C13 120.000 3.000
SCZ H14 C14 C13 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
SCZ var_1 H262 C26 C25 C24 107.438 20.000 3
SCZ var_2 H262 C26 C24 C01 145.076 20.000 3
SCZ var_3 C26 C24 C01 C02 -171.418 20.000 1
SCZ CONST_1 C24 C01 C05 N04 180.000 0.000 0
SCZ CONST_2 C01 C05 N04 N03 0.000 0.000 0
SCZ CONST_3 C24 C01 C02 N06 0.000 0.000 0
SCZ CONST_4 C01 C02 N03 C09 180.000 0.000 0
SCZ CONST_5 C01 C02 N06 C07 180.000 0.000 0
SCZ CONST_6 C02 N06 C07 C08 0.000 0.000 0
SCZ CONST_7 N06 C07 C11 C23 0.000 0.000 0
SCZ CONST_8 C07 C11 C19 C20 180.000 0.000 0
SCZ CONST_9 C07 C11 C23 C22 180.000 0.000 0
SCZ CONST_10 C11 C23 C22 C21 0.000 0.000 0
SCZ CONST_11 C23 C22 C21 C20 0.000 0.000 0
SCZ CONST_12 C22 C21 C20 C19 0.000 0.000 0
SCZ CONST_13 C21 C20 C19 C11 0.000 0.000 0
SCZ CONST_14 N06 C07 C08 C09 0.000 0.000 0
SCZ CONST_15 C07 C08 C09 N10 180.000 0.000 0
SCZ CONST_16 C08 C09 N03 C02 0.000 0.000 0
SCZ CONST_17 C09 N03 N04 C05 180.000 0.000 0
SCZ var_4 C08 C09 N10 C12 0.095 20.000 1
SCZ var_5 C09 N10 C12 C13 179.975 20.000 3
SCZ var_6 N10 C12 C13 C18 90.017 20.000 2
SCZ CONST_18 C12 C13 C14 N15 180.000 0.000 0
SCZ CONST_19 C12 C13 C18 C17 180.000 0.000 0
SCZ CONST_20 C13 C18 C17 C16 0.000 0.000 0
SCZ CONST_21 C18 C17 C16 N15 0.000 0.000 0
SCZ CONST_22 C17 C16 N15 C14 0.000 0.000 0
SCZ CONST_23 C16 N15 C14 C13 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
SCZ chir_01 C24 C01 C25 C26 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
SCZ plan-1 C01 0.020
SCZ plan-1 C02 0.020
SCZ plan-1 C05 0.020
SCZ plan-1 C24 0.020
SCZ plan-1 N04 0.020
SCZ plan-1 N03 0.020
SCZ plan-1 N06 0.020
SCZ plan-1 C07 0.020
SCZ plan-1 C08 0.020
SCZ plan-1 C09 0.020
SCZ plan-1 H05 0.020
SCZ plan-1 C11 0.020
SCZ plan-1 H08 0.020
SCZ plan-1 N10 0.020
SCZ plan-1 HN10 0.020
SCZ plan-2 N10 0.020
SCZ plan-2 C09 0.020
SCZ plan-2 C12 0.020
SCZ plan-2 HN10 0.020
SCZ plan-3 C11 0.020
SCZ plan-3 C07 0.020
SCZ plan-3 C19 0.020
SCZ plan-3 C23 0.020
SCZ plan-3 C20 0.020
SCZ plan-3 C21 0.020
SCZ plan-3 C22 0.020
SCZ plan-3 H19 0.020
SCZ plan-3 H20 0.020
SCZ plan-3 H21 0.020
SCZ plan-3 H22 0.020
SCZ plan-3 H23 0.020
SCZ plan-4 C13 0.020
SCZ plan-4 C12 0.020
SCZ plan-4 C14 0.020
SCZ plan-4 C18 0.020
SCZ plan-4 N15 0.020
SCZ plan-4 C16 0.020
SCZ plan-4 C17 0.020
SCZ plan-4 H14 0.020
SCZ plan-4 H16 0.020
SCZ plan-4 H17 0.020
SCZ plan-4 H18 0.020
# ------------------------------------------------------
|
