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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
SC8 SC8 '5-(2,3-dichlorophenyl)-N-(pyridin-4-' non-polymer 38 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC8
#
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
SC8 CL25 CL CL 0.000 0.000 0.000 0.000
SC8 C22 C CR6 0.000 -1.593 -0.691 0.000
SC8 C21 C CR16 0.000 -1.749 -2.067 -0.001
SC8 H21 H H 0.000 -0.877 -2.709 -0.002
SC8 C20 C CR16 0.000 -3.015 -2.624 -0.001
SC8 H20 H H 0.000 -3.132 -3.701 0.000
SC8 C19 C CR16 0.000 -4.131 -1.812 0.000
SC8 H19 H H 0.000 -5.121 -2.250 0.000
SC8 C23 C CR6 0.000 -2.703 0.133 -0.005
SC8 CL24 CL CL 0.000 -2.506 1.857 -0.011
SC8 C11 C CR6 0.000 -3.981 -0.425 0.001
SC8 C07 C CR6 0.000 -5.175 0.452 0.001
SC8 N06 N NRD6 0.000 -5.029 1.768 0.001
SC8 C02 C CR56 0.000 -6.094 2.578 0.001
SC8 C08 C CR16 0.000 -6.462 -0.115 0.000
SC8 H08 H H 0.000 -6.586 -1.191 -0.002
SC8 C09 C CR6 0.000 -7.553 0.706 0.001
SC8 N03 N NR56 0.000 -7.366 2.064 0.001
SC8 N04 N NRD5 0.000 -8.260 3.142 0.001
SC8 C05 C CR15 0.000 -7.574 4.261 0.007
SC8 H05 H H 0.000 -7.998 5.257 0.015
SC8 C01 C CR15 0.000 -6.219 3.962 0.001
SC8 H01 H H 0.000 -5.406 4.678 -0.002
SC8 N10 N NH1 0.000 -8.827 0.176 0.001
SC8 HN10 H H 0.000 -9.630 0.790 0.000
SC8 C12 C CH2 0.000 -9.016 -1.276 0.001
SC8 H121 H H 0.000 -8.552 -1.703 0.892
SC8 H122 H H 0.000 -8.551 -1.703 -0.890
SC8 C13 C CR6 0.000 -10.490 -1.592 0.001
SC8 C18 C CR16 0.000 -11.183 -1.745 1.192
SC8 H18 H H 0.000 -10.671 -1.644 2.141
SC8 C17 C CR16 0.000 -12.534 -2.029 1.153
SC8 H17 H H 0.000 -13.084 -2.143 2.079
SC8 N16 N NRD6 0.000 -13.162 -2.163 0.001
SC8 C15 C CR16 0.000 -12.535 -2.029 -1.151
SC8 H15 H H 0.000 -13.085 -2.148 -2.076
SC8 C14 C CR16 0.000 -11.184 -1.739 -1.190
SC8 H14 H H 0.000 -10.674 -1.629 -2.139
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
SC8 CL25 n/a C22 START
SC8 C22 CL25 C23 .
SC8 C21 C22 C20 .
SC8 H21 C21 . .
SC8 C20 C21 C19 .
SC8 H20 C20 . .
SC8 C19 C20 H19 .
SC8 H19 C19 . .
SC8 C23 C22 C11 .
SC8 CL24 C23 . .
SC8 C11 C23 C07 .
SC8 C07 C11 C08 .
SC8 N06 C07 C02 .
SC8 C02 N06 . .
SC8 C08 C07 C09 .
SC8 H08 C08 . .
SC8 C09 C08 N10 .
SC8 N03 C09 N04 .
SC8 N04 N03 C05 .
SC8 C05 N04 C01 .
SC8 H05 C05 . .
SC8 C01 C05 H01 .
SC8 H01 C01 . .
SC8 N10 C09 C12 .
SC8 HN10 N10 . .
SC8 C12 N10 C13 .
SC8 H121 C12 . .
SC8 H122 C12 . .
SC8 C13 C12 C18 .
SC8 C18 C13 C17 .
SC8 H18 C18 . .
SC8 C17 C18 N16 .
SC8 H17 C17 . .
SC8 N16 C17 C15 .
SC8 C15 N16 C14 .
SC8 H15 C15 . .
SC8 C14 C15 H14 .
SC8 H14 C14 . END
SC8 C01 C02 . ADD
SC8 C02 N03 . ADD
SC8 C11 C19 . ADD
SC8 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
SC8 N16 C17 double 1.337 0.020
SC8 C17 C18 single 1.390 0.020
SC8 C15 N16 single 1.337 0.020
SC8 C18 C13 double 1.390 0.020
SC8 C14 C15 double 1.390 0.020
SC8 C13 C14 single 1.390 0.020
SC8 C13 C12 single 1.511 0.020
SC8 C05 N04 double 1.350 0.020
SC8 N04 N03 single 1.402 0.020
SC8 C12 N10 single 1.450 0.020
SC8 N10 C09 single 1.350 0.020
SC8 C01 C05 single 1.380 0.020
SC8 N03 C09 single 1.337 0.020
SC8 C02 N03 single 1.337 0.020
SC8 C09 C08 double 1.390 0.020
SC8 C01 C02 double 1.440 0.020
SC8 CL24 C23 single 1.795 0.020
SC8 C02 N06 single 1.355 0.020
SC8 C08 C07 single 1.390 0.020
SC8 N06 C07 double 1.350 0.020
SC8 C07 C11 single 1.487 0.020
SC8 C11 C23 double 1.487 0.020
SC8 C23 C22 single 1.487 0.020
SC8 C11 C19 single 1.390 0.020
SC8 C22 CL25 single 1.795 0.020
SC8 C21 C22 double 1.390 0.020
SC8 C19 C20 double 1.390 0.020
SC8 C20 C21 single 1.390 0.020
SC8 H01 C01 single 1.083 0.020
SC8 H05 C05 single 1.083 0.020
SC8 H08 C08 single 1.083 0.020
SC8 HN10 N10 single 1.010 0.020
SC8 H121 C12 single 1.092 0.020
SC8 H122 C12 single 1.092 0.020
SC8 H14 C14 single 1.083 0.020
SC8 H15 C15 single 1.083 0.020
SC8 H17 C17 single 1.083 0.020
SC8 H18 C18 single 1.083 0.020
SC8 H19 C19 single 1.083 0.020
SC8 H20 C20 single 1.083 0.020
SC8 H21 C21 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
SC8 CL25 C22 C21 120.000 3.000
SC8 CL25 C22 C23 120.000 3.000
SC8 C21 C22 C23 120.000 3.000
SC8 C22 C21 H21 120.000 3.000
SC8 C22 C21 C20 120.000 3.000
SC8 H21 C21 C20 120.000 3.000
SC8 C21 C20 H20 120.000 3.000
SC8 C21 C20 C19 120.000 3.000
SC8 H20 C20 C19 120.000 3.000
SC8 C20 C19 H19 120.000 3.000
SC8 C20 C19 C11 120.000 3.000
SC8 H19 C19 C11 120.000 3.000
SC8 C22 C23 CL24 120.000 3.000
SC8 C22 C23 C11 120.000 3.000
SC8 CL24 C23 C11 120.000 3.000
SC8 C23 C11 C07 120.000 3.000
SC8 C23 C11 C19 120.000 3.000
SC8 C07 C11 C19 120.000 3.000
SC8 C11 C07 N06 120.000 3.000
SC8 C11 C07 C08 120.000 3.000
SC8 N06 C07 C08 120.000 3.000
SC8 C07 N06 C02 120.000 3.000
SC8 N06 C02 C01 120.000 3.000
SC8 N06 C02 N03 120.000 3.000
SC8 C01 C02 N03 108.000 3.000
SC8 C07 C08 H08 120.000 3.000
SC8 C07 C08 C09 120.000 3.000
SC8 H08 C08 C09 120.000 3.000
SC8 C08 C09 N03 120.000 3.000
SC8 C08 C09 N10 120.000 3.000
SC8 N03 C09 N10 120.000 3.000
SC8 C09 N03 N04 120.000 3.000
SC8 C09 N03 C02 120.000 3.000
SC8 N04 N03 C02 120.000 3.000
SC8 N03 N04 C05 108.000 3.000
SC8 N04 C05 H05 126.000 3.000
SC8 N04 C05 C01 108.000 3.000
SC8 H05 C05 C01 126.000 3.000
SC8 C05 C01 H01 126.000 3.000
SC8 C05 C01 C02 108.000 3.000
SC8 H01 C01 C02 108.000 3.000
SC8 C09 N10 HN10 120.000 3.000
SC8 C09 N10 C12 120.000 3.000
SC8 HN10 N10 C12 118.500 3.000
SC8 N10 C12 H121 109.470 3.000
SC8 N10 C12 H122 109.470 3.000
SC8 N10 C12 C13 109.500 3.000
SC8 H121 C12 H122 107.900 3.000
SC8 H121 C12 C13 109.470 3.000
SC8 H122 C12 C13 109.470 3.000
SC8 C12 C13 C18 120.000 3.000
SC8 C12 C13 C14 120.000 3.000
SC8 C18 C13 C14 120.000 3.000
SC8 C13 C18 H18 120.000 3.000
SC8 C13 C18 C17 120.000 3.000
SC8 H18 C18 C17 120.000 3.000
SC8 C18 C17 H17 120.000 3.000
SC8 C18 C17 N16 120.000 3.000
SC8 H17 C17 N16 120.000 3.000
SC8 C17 N16 C15 120.000 3.000
SC8 N16 C15 H15 120.000 3.000
SC8 N16 C15 C14 120.000 3.000
SC8 H15 C15 C14 120.000 3.000
SC8 C15 C14 H14 120.000 3.000
SC8 C15 C14 C13 120.000 3.000
SC8 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
SC8 CONST_1 CL25 C22 C21 C20 180.000 0.000 0
SC8 CONST_2 C22 C21 C20 C19 0.000 0.000 0
SC8 CONST_3 C21 C20 C19 C11 0.000 0.000 0
SC8 CONST_4 CL25 C22 C23 C11 180.000 0.000 0
SC8 CONST_5 C22 C23 C11 C07 180.000 0.000 0
SC8 CONST_6 C23 C11 C19 C20 0.000 0.000 0
SC8 CONST_7 C23 C11 C07 C08 180.000 0.000 0
SC8 CONST_8 C11 C07 N06 C02 180.000 0.000 0
SC8 CONST_9 C07 N06 C02 C01 180.000 0.000 0
SC8 CONST_10 N06 C02 N03 C09 0.000 0.000 0
SC8 CONST_11 C11 C07 C08 C09 180.000 0.000 0
SC8 CONST_12 C07 C08 C09 N10 180.000 0.000 0
SC8 CONST_13 C08 C09 N03 N04 180.000 0.000 0
SC8 CONST_14 C09 N03 N04 C05 180.000 0.000 0
SC8 CONST_15 N03 N04 C05 C01 0.000 0.000 0
SC8 CONST_16 N04 C05 C01 C02 0.000 0.000 0
SC8 CONST_17 C05 C01 C02 N06 180.000 0.000 0
SC8 var_1 C08 C09 N10 C12 0.097 20.000 1
SC8 var_2 C09 N10 C12 C13 179.992 20.000 3
SC8 var_3 N10 C12 C13 C18 -90.253 20.000 2
SC8 CONST_18 C12 C13 C14 C15 180.000 0.000 0
SC8 CONST_19 C12 C13 C18 C17 180.000 0.000 0
SC8 CONST_20 C13 C18 C17 N16 0.000 0.000 0
SC8 CONST_21 C18 C17 N16 C15 0.000 0.000 0
SC8 CONST_22 C17 N16 C15 C14 0.000 0.000 0
SC8 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
SC8 plan-1 C01 0.020
SC8 plan-1 C02 0.020
SC8 plan-1 C05 0.020
SC8 plan-1 H01 0.020
SC8 plan-1 N04 0.020
SC8 plan-1 N03 0.020
SC8 plan-1 N06 0.020
SC8 plan-1 C07 0.020
SC8 plan-1 C08 0.020
SC8 plan-1 C09 0.020
SC8 plan-1 H05 0.020
SC8 plan-1 C11 0.020
SC8 plan-1 H08 0.020
SC8 plan-1 N10 0.020
SC8 plan-1 HN10 0.020
SC8 plan-2 N10 0.020
SC8 plan-2 C09 0.020
SC8 plan-2 C12 0.020
SC8 plan-2 HN10 0.020
SC8 plan-3 C11 0.020
SC8 plan-3 C07 0.020
SC8 plan-3 C19 0.020
SC8 plan-3 C23 0.020
SC8 plan-3 C20 0.020
SC8 plan-3 C21 0.020
SC8 plan-3 C22 0.020
SC8 plan-3 H19 0.020
SC8 plan-3 H20 0.020
SC8 plan-3 H21 0.020
SC8 plan-3 CL25 0.020
SC8 plan-3 CL24 0.020
SC8 plan-4 C13 0.020
SC8 plan-4 C12 0.020
SC8 plan-4 C14 0.020
SC8 plan-4 C18 0.020
SC8 plan-4 C15 0.020
SC8 plan-4 N16 0.020
SC8 plan-4 C17 0.020
SC8 plan-4 H14 0.020
SC8 plan-4 H15 0.020
SC8 plan-4 H17 0.020
SC8 plan-4 H18 0.020
# ------------------------------------------------------
|
