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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
3SC 3SC '5-(2,3-dichlorophenyl)-N-(pyridin-4-' non-polymer 40 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3SC
#
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
3SC CL28 CL CL 0.000 0.000 0.000 0.000
3SC C20 C CR6 0.000 -1.521 -0.837 0.000
3SC C19 C CR6 0.000 -2.703 -0.122 0.000
3SC CL27 CL CL 0.000 -2.669 1.614 0.000
3SC C21 C CR16 0.000 -1.547 -2.221 0.000
3SC H21 H H 0.000 -0.619 -2.778 0.001
3SC C22 C CR16 0.000 -2.755 -2.895 -0.001
3SC H22 H H 0.000 -2.769 -3.978 -0.007
3SC C23 C CR16 0.000 -3.942 -2.192 0.005
3SC H23 H H 0.000 -4.887 -2.721 0.014
3SC C11 C CR6 0.000 -3.924 -0.798 0.000
3SC C07 C CR6 0.000 -5.195 -0.037 0.000
3SC N06 N NRD6 0.000 -5.173 1.286 0.000
3SC C02 C CR56 0.000 -6.309 1.993 0.000
3SC C08 C CR16 0.000 -6.425 -0.723 -0.001
3SC H08 H H 0.000 -6.447 -1.806 -0.002
3SC C09 C CR6 0.000 -7.588 -0.011 -0.001
3SC N03 N NR56 0.000 -7.529 1.361 -0.001
3SC N04 N NRD5 0.000 -8.521 2.348 -0.001
3SC C05 C CR15 0.000 -7.946 3.530 0.005
3SC H05 H H 0.000 -8.465 4.481 0.013
3SC C01 C CR5 0.000 -6.565 3.362 -0.001
3SC S24 S S2 0.000 -5.360 4.647 0.000
3SC C25 C CSP 0.000 -6.445 6.096 -0.001
3SC N26 N NS 0.000 -7.125 7.006 -0.001
3SC N10 N NH1 0.000 -8.805 -0.659 -0.001
3SC HN10 H H 0.000 -9.662 -0.124 -0.001
3SC C12 C CH2 0.000 -8.856 -2.124 -0.001
3SC H121 H H 0.000 -8.353 -2.505 0.890
3SC H122 H H 0.000 -8.354 -2.505 -0.893
3SC C13 C CR6 0.000 -10.293 -2.576 0.000
3SC C18 C CR16 0.000 -10.971 -2.790 -1.191
3SC H18 H H 0.000 -10.472 -2.636 -2.140
3SC C17 C CR16 0.000 -12.290 -3.200 -1.152
3SC H17 H H 0.000 -12.825 -3.370 -2.078
3SC N16 N NRD6 0.000 -12.903 -3.388 0.000
3SC C15 C CR16 0.000 -12.291 -3.194 1.152
3SC H15 H H 0.000 -12.828 -3.359 2.078
3SC C14 C CR16 0.000 -10.972 -2.785 1.191
3SC H14 H H 0.000 -10.474 -2.628 2.140
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
3SC CL28 n/a C20 START
3SC C20 CL28 C21 .
3SC C19 C20 CL27 .
3SC CL27 C19 . .
3SC C21 C20 C22 .
3SC H21 C21 . .
3SC C22 C21 C23 .
3SC H22 C22 . .
3SC C23 C22 C11 .
3SC H23 C23 . .
3SC C11 C23 C07 .
3SC C07 C11 C08 .
3SC N06 C07 C02 .
3SC C02 N06 . .
3SC C08 C07 C09 .
3SC H08 C08 . .
3SC C09 C08 N10 .
3SC N03 C09 N04 .
3SC N04 N03 C05 .
3SC C05 N04 C01 .
3SC H05 C05 . .
3SC C01 C05 S24 .
3SC S24 C01 C25 .
3SC C25 S24 N26 .
3SC N26 C25 . .
3SC N10 C09 C12 .
3SC HN10 N10 . .
3SC C12 N10 C13 .
3SC H121 C12 . .
3SC H122 C12 . .
3SC C13 C12 C18 .
3SC C18 C13 C17 .
3SC H18 C18 . .
3SC C17 C18 N16 .
3SC H17 C17 . .
3SC N16 C17 C15 .
3SC C15 N16 C14 .
3SC H15 C15 . .
3SC C14 C15 H14 .
3SC H14 C14 . END
3SC C01 C02 . ADD
3SC C02 N03 . ADD
3SC C11 C19 . ADD
3SC 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
3SC C15 N16 double 1.337 0.020
3SC C14 C15 single 1.390 0.020
3SC N16 C17 single 1.337 0.020
3SC C13 C14 double 1.390 0.020
3SC C17 C18 double 1.390 0.020
3SC C18 C13 single 1.390 0.020
3SC C13 C12 single 1.511 0.020
3SC C05 N04 double 1.350 0.020
3SC N04 N03 single 1.402 0.020
3SC C01 C05 single 1.387 0.020
3SC C12 N10 single 1.450 0.020
3SC N10 C09 single 1.350 0.020
3SC N03 C09 single 1.337 0.020
3SC C02 N03 single 1.337 0.020
3SC C09 C08 double 1.390 0.020
3SC C01 C02 double 1.490 0.020
3SC S24 C01 single 1.745 0.020
3SC C02 N06 single 1.355 0.020
3SC C25 S24 single 1.590 0.020
3SC C08 C07 single 1.390 0.020
3SC N06 C07 double 1.350 0.020
3SC N26 C25 triple 1.158 0.020
3SC C07 C11 single 1.487 0.020
3SC C11 C23 double 1.390 0.020
3SC C23 C22 single 1.390 0.020
3SC C11 C19 single 1.487 0.020
3SC C22 C21 double 1.390 0.020
3SC CL27 C19 single 1.795 0.020
3SC C19 C20 double 1.487 0.020
3SC C21 C20 single 1.390 0.020
3SC C20 CL28 single 1.795 0.020
3SC H05 C05 single 1.083 0.020
3SC H08 C08 single 1.083 0.020
3SC HN10 N10 single 1.010 0.020
3SC H121 C12 single 1.092 0.020
3SC H122 C12 single 1.092 0.020
3SC H14 C14 single 1.083 0.020
3SC H15 C15 single 1.083 0.020
3SC H17 C17 single 1.083 0.020
3SC H18 C18 single 1.083 0.020
3SC H21 C21 single 1.083 0.020
3SC H22 C22 single 1.083 0.020
3SC 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
3SC CL28 C20 C19 120.000 3.000
3SC CL28 C20 C21 120.000 3.000
3SC C19 C20 C21 120.000 3.000
3SC C20 C19 CL27 120.000 3.000
3SC C20 C19 C11 120.000 3.000
3SC CL27 C19 C11 120.000 3.000
3SC C20 C21 H21 120.000 3.000
3SC C20 C21 C22 120.000 3.000
3SC H21 C21 C22 120.000 3.000
3SC C21 C22 H22 120.000 3.000
3SC C21 C22 C23 120.000 3.000
3SC H22 C22 C23 120.000 3.000
3SC C22 C23 H23 120.000 3.000
3SC C22 C23 C11 120.000 3.000
3SC H23 C23 C11 120.000 3.000
3SC C23 C11 C07 120.000 3.000
3SC C23 C11 C19 120.000 3.000
3SC C07 C11 C19 120.000 3.000
3SC C11 C07 N06 120.000 3.000
3SC C11 C07 C08 120.000 3.000
3SC N06 C07 C08 120.000 3.000
3SC C07 N06 C02 120.000 3.000
3SC N06 C02 C01 120.000 3.000
3SC N06 C02 N03 120.000 3.000
3SC C01 C02 N03 108.000 3.000
3SC C07 C08 H08 120.000 3.000
3SC C07 C08 C09 120.000 3.000
3SC H08 C08 C09 120.000 3.000
3SC C08 C09 N03 120.000 3.000
3SC C08 C09 N10 120.000 3.000
3SC N03 C09 N10 120.000 3.000
3SC C09 N03 N04 120.000 3.000
3SC C09 N03 C02 120.000 3.000
3SC N04 N03 C02 120.000 3.000
3SC N03 N04 C05 108.000 3.000
3SC N04 C05 H05 126.000 3.000
3SC N04 C05 C01 108.000 3.000
3SC H05 C05 C01 126.000 3.000
3SC C05 C01 S24 108.000 3.000
3SC C05 C01 C02 108.000 3.000
3SC S24 C01 C02 108.000 3.000
3SC C01 S24 C25 100.006 3.000
3SC S24 C25 N26 180.000 3.000
3SC C09 N10 HN10 120.000 3.000
3SC C09 N10 C12 120.000 3.000
3SC HN10 N10 C12 118.500 3.000
3SC N10 C12 H121 109.470 3.000
3SC N10 C12 H122 109.470 3.000
3SC N10 C12 C13 109.500 3.000
3SC H121 C12 H122 107.900 3.000
3SC H121 C12 C13 109.470 3.000
3SC H122 C12 C13 109.470 3.000
3SC C12 C13 C18 120.000 3.000
3SC C12 C13 C14 120.000 3.000
3SC C18 C13 C14 120.000 3.000
3SC C13 C18 H18 120.000 3.000
3SC C13 C18 C17 120.000 3.000
3SC H18 C18 C17 120.000 3.000
3SC C18 C17 H17 120.000 3.000
3SC C18 C17 N16 120.000 3.000
3SC H17 C17 N16 120.000 3.000
3SC C17 N16 C15 120.000 3.000
3SC N16 C15 H15 120.000 3.000
3SC N16 C15 C14 120.000 3.000
3SC H15 C15 C14 120.000 3.000
3SC C15 C14 H14 120.000 3.000
3SC C15 C14 C13 120.000 3.000
3SC 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
3SC CONST_1 CL28 C20 C19 CL27 0.000 0.000 0
3SC CONST_2 CL28 C20 C21 C22 180.000 0.000 0
3SC CONST_3 C20 C21 C22 C23 0.000 0.000 0
3SC CONST_4 C21 C22 C23 C11 0.000 0.000 0
3SC CONST_5 C22 C23 C11 C07 180.000 0.000 0
3SC CONST_6 C23 C11 C19 C20 0.000 0.000 0
3SC CONST_7 C23 C11 C07 C08 0.000 0.000 0
3SC CONST_8 C11 C07 N06 C02 180.000 0.000 0
3SC CONST_9 C07 N06 C02 C01 180.000 0.000 0
3SC CONST_10 N06 C02 N03 C09 0.000 0.000 0
3SC CONST_11 C11 C07 C08 C09 180.000 0.000 0
3SC CONST_12 C07 C08 C09 N10 180.000 0.000 0
3SC CONST_13 C08 C09 N03 N04 180.000 0.000 0
3SC CONST_14 C09 N03 N04 C05 180.000 0.000 0
3SC CONST_15 N03 N04 C05 C01 0.000 0.000 0
3SC CONST_16 N04 C05 C01 S24 180.000 0.000 0
3SC CONST_17 C05 C01 C02 N06 180.000 0.000 0
3SC var_1 C05 C01 S24 C25 -0.368 20.000 1
3SC var_2 C01 S24 C25 N26 110.065 20.000 1
3SC var_3 C08 C09 N10 C12 0.000 20.000 1
3SC var_4 C09 N10 C12 C13 179.960 20.000 3
3SC var_5 N10 C12 C13 C18 90.022 20.000 2
3SC CONST_18 C12 C13 C14 C15 180.000 0.000 0
3SC CONST_19 C12 C13 C18 C17 180.000 0.000 0
3SC CONST_20 C13 C18 C17 N16 0.000 0.000 0
3SC CONST_21 C18 C17 N16 C15 0.000 0.000 0
3SC CONST_22 C17 N16 C15 C14 0.000 0.000 0
3SC CONST_23 N16 C15 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
3SC plan-1 C01 0.020
3SC plan-1 C02 0.020
3SC plan-1 C05 0.020
3SC plan-1 S24 0.020
3SC plan-1 N04 0.020
3SC plan-1 N03 0.020
3SC plan-1 N06 0.020
3SC plan-1 C07 0.020
3SC plan-1 C08 0.020
3SC plan-1 C09 0.020
3SC plan-1 H05 0.020
3SC plan-1 C11 0.020
3SC plan-1 H08 0.020
3SC plan-1 N10 0.020
3SC plan-1 HN10 0.020
3SC plan-2 N10 0.020
3SC plan-2 C09 0.020
3SC plan-2 C12 0.020
3SC plan-2 HN10 0.020
3SC plan-3 C11 0.020
3SC plan-3 C07 0.020
3SC plan-3 C19 0.020
3SC plan-3 C23 0.020
3SC plan-3 C20 0.020
3SC plan-3 C21 0.020
3SC plan-3 C22 0.020
3SC plan-3 CL27 0.020
3SC plan-3 CL28 0.020
3SC plan-3 H21 0.020
3SC plan-3 H22 0.020
3SC plan-3 H23 0.020
3SC plan-4 C13 0.020
3SC plan-4 C12 0.020
3SC plan-4 C14 0.020
3SC plan-4 C18 0.020
3SC plan-4 C15 0.020
3SC plan-4 N16 0.020
3SC plan-4 C17 0.020
3SC plan-4 H14 0.020
3SC plan-4 H15 0.020
3SC plan-4 H17 0.020
3SC plan-4 H18 0.020
# ------------------------------------------------------
|
