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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
SCQ SCQ '3-bromo-5-phenyl-N-(pyrimidin-5-ylme' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCQ
#
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
SCQ BR24 BR BR 0.000 0.000 0.000 0.000
SCQ C01 C CR5 0.000 -1.799 0.583 -0.001
SCQ C05 C CR15 0.000 -2.234 1.899 -0.002
SCQ H05 H H 0.000 -1.594 2.772 0.000
SCQ N04 N NRD5 0.000 -3.548 1.916 -0.005
SCQ N03 N NR56 0.000 -4.021 0.597 0.002
SCQ C09 C CR6 0.000 -5.287 0.074 0.006
SCQ C08 C CR16 0.000 -5.483 -1.270 0.013
SCQ H08 H H 0.000 -6.490 -1.668 0.015
SCQ C07 C CR6 0.000 -4.379 -2.149 0.016
SCQ C11 C CR6 0.000 -4.590 -3.616 0.023
SCQ C23 C CR16 0.000 -5.201 -4.241 -1.064
SCQ H23 H H 0.000 -5.527 -3.654 -1.914
SCQ C22 C CR16 0.000 -5.389 -5.608 -1.053
SCQ H22 H H 0.000 -5.855 -6.096 -1.901
SCQ C21 C CR16 0.000 -4.984 -6.356 0.036
SCQ H21 H H 0.000 -5.138 -7.428 0.041
SCQ C20 C CR16 0.000 -4.383 -5.742 1.119
SCQ H20 H H 0.000 -4.067 -6.333 1.970
SCQ C19 C CR16 0.000 -4.183 -4.377 1.119
SCQ H19 H H 0.000 -3.713 -3.897 1.968
SCQ C06 C CR16 0.000 -3.097 -1.626 0.011
SCQ H06 H H 0.000 -2.237 -2.284 0.013
SCQ C02 C CR56 0.000 -2.927 -0.232 0.005
SCQ N10 N NH1 0.000 -6.379 0.925 0.004
SCQ HN10 H H 0.000 -6.240 1.925 -0.002
SCQ C12 C CH2 0.000 -7.738 0.375 0.009
SCQ H121 H H 0.000 -7.879 -0.235 0.903
SCQ H122 H H 0.000 -7.882 -0.244 -0.879
SCQ C13 C CR6 0.000 -8.737 1.502 0.004
SCQ C18 C CR16 0.000 -9.209 2.028 -1.188
SCQ H18 H H 0.000 -8.868 1.630 -2.136
SCQ N17 N NRD6 0.000 -10.082 3.022 -1.153
SCQ C16 C CR16 0.000 -10.502 3.511 -0.003
SCQ H16 H H 0.000 -11.218 4.324 -0.007
SCQ N15 N NRD6 0.000 -10.075 3.038 1.149
SCQ C14 C CR16 0.000 -9.201 2.044 1.192
SCQ H14 H H 0.000 -8.854 1.659 2.143
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
SCQ BR24 n/a C01 START
SCQ C01 BR24 C05 .
SCQ C05 C01 N04 .
SCQ H05 C05 . .
SCQ N04 C05 N03 .
SCQ N03 N04 C09 .
SCQ C09 N03 N10 .
SCQ C08 C09 C07 .
SCQ H08 C08 . .
SCQ C07 C08 C06 .
SCQ C11 C07 C23 .
SCQ C23 C11 C22 .
SCQ H23 C23 . .
SCQ C22 C23 C21 .
SCQ H22 C22 . .
SCQ C21 C22 C20 .
SCQ H21 C21 . .
SCQ C20 C21 C19 .
SCQ H20 C20 . .
SCQ C19 C20 H19 .
SCQ H19 C19 . .
SCQ C06 C07 C02 .
SCQ H06 C06 . .
SCQ C02 C06 . .
SCQ N10 C09 C12 .
SCQ HN10 N10 . .
SCQ C12 N10 C13 .
SCQ H121 C12 . .
SCQ H122 C12 . .
SCQ C13 C12 C18 .
SCQ C18 C13 N17 .
SCQ H18 C18 . .
SCQ N17 C18 C16 .
SCQ C16 N17 N15 .
SCQ H16 C16 . .
SCQ N15 C16 C14 .
SCQ C14 N15 H14 .
SCQ H14 C14 . END
SCQ C01 C02 . ADD
SCQ C02 N03 . ADD
SCQ C11 C19 . ADD
SCQ C13 C14 . 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
SCQ N15 C16 double 1.337 0.020
SCQ C14 N15 single 1.337 0.020
SCQ C16 N17 single 1.337 0.020
SCQ C13 C14 double 1.390 0.020
SCQ N17 C18 double 1.337 0.020
SCQ C18 C13 single 1.390 0.020
SCQ C13 C12 single 1.511 0.020
SCQ N04 C05 double 1.350 0.020
SCQ N03 N04 single 1.402 0.020
SCQ C12 N10 single 1.450 0.020
SCQ N10 C09 single 1.350 0.020
SCQ C05 C01 single 1.387 0.020
SCQ C09 N03 single 1.337 0.020
SCQ C02 N03 single 1.337 0.020
SCQ C08 C09 double 1.390 0.020
SCQ C01 C02 double 1.490 0.020
SCQ C01 BR24 single 1.995 0.020
SCQ C02 C06 single 1.390 0.020
SCQ C07 C08 single 1.390 0.020
SCQ C06 C07 double 1.390 0.020
SCQ C11 C07 single 1.487 0.020
SCQ C23 C11 double 1.390 0.020
SCQ C22 C23 single 1.390 0.020
SCQ C11 C19 single 1.390 0.020
SCQ C21 C22 double 1.390 0.020
SCQ C19 C20 double 1.390 0.020
SCQ C20 C21 single 1.390 0.020
SCQ H05 C05 single 1.083 0.020
SCQ H06 C06 single 1.083 0.020
SCQ H08 C08 single 1.083 0.020
SCQ HN10 N10 single 1.010 0.020
SCQ H121 C12 single 1.092 0.020
SCQ H122 C12 single 1.092 0.020
SCQ H14 C14 single 1.083 0.020
SCQ H16 C16 single 1.083 0.020
SCQ H18 C18 single 1.083 0.020
SCQ H19 C19 single 1.083 0.020
SCQ H20 C20 single 1.083 0.020
SCQ H21 C21 single 1.083 0.020
SCQ H22 C22 single 1.083 0.020
SCQ H23 C23 single 1.083 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
SCQ BR24 C01 C05 108.000 3.000
SCQ BR24 C01 C02 108.000 3.000
SCQ C05 C01 C02 108.000 3.000
SCQ C01 C05 H05 126.000 3.000
SCQ C01 C05 N04 108.000 3.000
SCQ H05 C05 N04 126.000 3.000
SCQ C05 N04 N03 108.000 3.000
SCQ N04 N03 C09 120.000 3.000
SCQ N04 N03 C02 120.000 3.000
SCQ C09 N03 C02 120.000 3.000
SCQ N03 C09 C08 120.000 3.000
SCQ N03 C09 N10 120.000 3.000
SCQ C08 C09 N10 120.000 3.000
SCQ C09 C08 H08 120.000 3.000
SCQ C09 C08 C07 120.000 3.000
SCQ H08 C08 C07 120.000 3.000
SCQ C08 C07 C11 120.000 3.000
SCQ C08 C07 C06 120.000 3.000
SCQ C11 C07 C06 120.000 3.000
SCQ C07 C11 C23 120.000 3.000
SCQ C07 C11 C19 120.000 3.000
SCQ C23 C11 C19 120.000 3.000
SCQ C11 C23 H23 120.000 3.000
SCQ C11 C23 C22 120.000 3.000
SCQ H23 C23 C22 120.000 3.000
SCQ C23 C22 H22 120.000 3.000
SCQ C23 C22 C21 120.000 3.000
SCQ H22 C22 C21 120.000 3.000
SCQ C22 C21 H21 120.000 3.000
SCQ C22 C21 C20 120.000 3.000
SCQ H21 C21 C20 120.000 3.000
SCQ C21 C20 H20 120.000 3.000
SCQ C21 C20 C19 120.000 3.000
SCQ H20 C20 C19 120.000 3.000
SCQ C20 C19 H19 120.000 3.000
SCQ C20 C19 C11 120.000 3.000
SCQ H19 C19 C11 120.000 3.000
SCQ C07 C06 H06 120.000 3.000
SCQ C07 C06 C02 120.000 3.000
SCQ H06 C06 C02 120.000 3.000
SCQ C06 C02 C01 126.000 3.000
SCQ C06 C02 N03 120.000 3.000
SCQ C01 C02 N03 108.000 3.000
SCQ C09 N10 HN10 120.000 3.000
SCQ C09 N10 C12 120.000 3.000
SCQ HN10 N10 C12 118.500 3.000
SCQ N10 C12 H121 109.470 3.000
SCQ N10 C12 H122 109.470 3.000
SCQ N10 C12 C13 109.500 3.000
SCQ H121 C12 H122 107.900 3.000
SCQ H121 C12 C13 109.470 3.000
SCQ H122 C12 C13 109.470 3.000
SCQ C12 C13 C18 120.000 3.000
SCQ C12 C13 C14 120.000 3.000
SCQ C18 C13 C14 120.000 3.000
SCQ C13 C18 H18 120.000 3.000
SCQ C13 C18 N17 120.000 3.000
SCQ H18 C18 N17 120.000 3.000
SCQ C18 N17 C16 120.000 3.000
SCQ N17 C16 H16 120.000 3.000
SCQ N17 C16 N15 120.000 3.000
SCQ H16 C16 N15 120.000 3.000
SCQ C16 N15 C14 120.000 3.000
SCQ N15 C14 H14 120.000 3.000
SCQ N15 C14 C13 120.000 3.000
SCQ 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
SCQ CONST_1 BR24 C01 C02 C06 0.000 0.000 0
SCQ CONST_2 BR24 C01 C05 N04 180.000 0.000 0
SCQ CONST_3 C01 C05 N04 N03 0.000 0.000 0
SCQ CONST_4 C05 N04 N03 C09 180.000 0.000 0
SCQ CONST_5 N04 N03 C09 N10 0.000 0.000 0
SCQ CONST_6 N03 C09 C08 C07 0.000 0.000 0
SCQ CONST_7 C09 C08 C07 C06 0.000 0.000 0
SCQ CONST_8 C08 C07 C11 C23 0.000 0.000 0
SCQ CONST_9 C07 C11 C19 C20 180.000 0.000 0
SCQ CONST_10 C07 C11 C23 C22 180.000 0.000 0
SCQ CONST_11 C11 C23 C22 C21 0.000 0.000 0
SCQ CONST_12 C23 C22 C21 C20 0.000 0.000 0
SCQ CONST_13 C22 C21 C20 C19 0.000 0.000 0
SCQ CONST_14 C21 C20 C19 C11 0.000 0.000 0
SCQ CONST_15 C08 C07 C06 C02 0.000 0.000 0
SCQ CONST_16 C07 C06 C02 C01 180.000 0.000 0
SCQ CONST_17 C06 C02 N03 N04 180.000 0.000 0
SCQ var_1 N03 C09 N10 C12 -179.994 20.000 1
SCQ var_2 C09 N10 C12 C13 179.986 20.000 3
SCQ var_3 N10 C12 C13 C18 89.960 20.000 2
SCQ CONST_18 C12 C13 C14 N15 180.000 0.000 0
SCQ CONST_19 C12 C13 C18 N17 180.000 0.000 0
SCQ CONST_20 C13 C18 N17 C16 0.000 0.000 0
SCQ CONST_21 C18 N17 C16 N15 0.000 0.000 0
SCQ CONST_22 N17 C16 N15 C14 0.000 0.000 0
SCQ CONST_23 C16 N15 C14 C13 0.000 0.000 0
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
SCQ plan-1 C01 0.020
SCQ plan-1 C02 0.020
SCQ plan-1 C05 0.020
SCQ plan-1 BR24 0.020
SCQ plan-1 N04 0.020
SCQ plan-1 N03 0.020
SCQ plan-1 C06 0.020
SCQ plan-1 C07 0.020
SCQ plan-1 C08 0.020
SCQ plan-1 C09 0.020
SCQ plan-1 H05 0.020
SCQ plan-1 H06 0.020
SCQ plan-1 C11 0.020
SCQ plan-1 H08 0.020
SCQ plan-1 N10 0.020
SCQ plan-1 HN10 0.020
SCQ plan-2 N10 0.020
SCQ plan-2 C09 0.020
SCQ plan-2 C12 0.020
SCQ plan-2 HN10 0.020
SCQ plan-3 C11 0.020
SCQ plan-3 C07 0.020
SCQ plan-3 C19 0.020
SCQ plan-3 C23 0.020
SCQ plan-3 C20 0.020
SCQ plan-3 C21 0.020
SCQ plan-3 C22 0.020
SCQ plan-3 H19 0.020
SCQ plan-3 H20 0.020
SCQ plan-3 H21 0.020
SCQ plan-3 H22 0.020
SCQ plan-3 H23 0.020
SCQ plan-4 C13 0.020
SCQ plan-4 C12 0.020
SCQ plan-4 C14 0.020
SCQ plan-4 C18 0.020
SCQ plan-4 N15 0.020
SCQ plan-4 C16 0.020
SCQ plan-4 N17 0.020
SCQ plan-4 H14 0.020
SCQ plan-4 H16 0.020
SCQ plan-4 H18 0.020
# ------------------------------------------------------
|
