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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
SCB SCB '"2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHO' non-polymer 51 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCB
#
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
SCB O5 O OC -0.500 0.000 0.000 0.000
SCB C17 C C 0.000 0.373 0.529 -1.070
SCB O4 O OC -0.500 1.441 0.164 -1.609
SCB C15 C CR6 0.000 -0.447 1.585 -1.697
SCB C14 C CR6 0.000 -0.033 2.178 -2.893
SCB CL1 CL CL 0.000 1.451 1.673 -3.641
SCB C13 C CR16 0.000 -0.800 3.167 -3.481
SCB H13 H H 0.000 -0.474 3.623 -4.408
SCB C12 C CR16 0.000 -1.980 3.575 -2.893
SCB H12 H H 0.000 -2.576 4.350 -3.358
SCB C16 C CR16 0.000 -1.636 1.995 -1.094
SCB H16 H H 0.000 -1.959 1.545 -0.164
SCB C11 C CR6 0.000 -2.407 2.989 -1.697
SCB C10 C CR5 0.000 -3.670 3.427 -1.069
SCB C9 C CR15 0.000 -4.117 4.716 -0.997
SCB H9 H H 0.000 -3.614 5.594 -1.382
SCB C8 C CR15 0.000 -5.346 4.688 -0.333
SCB H8 H H 0.000 -5.980 5.538 -0.111
SCB O3 O O2 0.000 -4.568 2.623 -0.473
SCB C7 C CR5 0.000 -5.598 3.366 -0.014
SCB C6 C C1 0.000 -6.733 2.878 0.669
SCB H6 H H 0.000 -7.500 3.561 0.995
SCB C5 C CR5 0.000 -6.860 1.542 0.915
SCB C4 C CR5 0.000 -7.942 0.817 1.599
SCB O2 O O 0.000 -8.913 1.400 2.049
SCB S1 S S2 0.000 -5.755 0.202 0.494
SCB C18 C CR5 0.000 -6.707 -1.136 1.195
SCB N1 N NR5 0.000 -7.815 -0.494 1.705
SCB C3 C CH2 0.000 -8.859 -1.273 2.377
SCB H31 H H 0.000 -9.335 -0.657 3.143
SCB H32 H H 0.000 -8.413 -2.153 2.843
SCB C2 C CH2 0.000 -9.906 -1.712 1.351
SCB H21A H H 0.000 -10.288 -0.836 0.823
SCB H22A H H 0.000 -10.729 -2.214 1.864
SCB O1 O O2 0.000 -9.308 -2.610 0.414
SCB C1 C CH3 0.000 -10.330 -2.983 -0.512
SCB H13A H H 0.000 -11.123 -3.456 0.007
SCB H12A H H 0.000 -10.696 -2.119 -1.002
SCB H11 H H 0.000 -9.930 -3.652 -1.230
SCB N2 N N 0.000 -6.424 -2.419 1.216
SCB C19 C CR6 0.000 -5.266 -2.873 0.645
SCB C24 C CR16 0.000 -4.876 -2.412 -0.614
SCB H24 H H 0.000 -5.492 -1.696 -1.144
SCB C23 C CR16 0.000 -3.706 -2.871 -1.181
SCB H23 H H 0.000 -3.399 -2.509 -2.155
SCB C22 C CR16 0.000 -2.922 -3.792 -0.509
SCB H22 H H 0.000 -2.005 -4.152 -0.961
SCB C21 C CR16 0.000 -3.304 -4.257 0.737
SCB H21 H H 0.000 -2.686 -4.978 1.258
SCB C20 C CR16 0.000 -4.470 -3.804 1.319
SCB H20 H H 0.000 -4.767 -4.169 2.294
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
SCB O5 n/a C17 START
SCB C17 O5 C15 .
SCB O4 C17 . .
SCB C15 C17 C16 .
SCB C14 C15 C13 .
SCB CL1 C14 . .
SCB C13 C14 C12 .
SCB H13 C13 . .
SCB C12 C13 H12 .
SCB H12 C12 . .
SCB C16 C15 C11 .
SCB H16 C16 . .
SCB C11 C16 C10 .
SCB C10 C11 O3 .
SCB C9 C10 C8 .
SCB H9 C9 . .
SCB C8 C9 H8 .
SCB H8 C8 . .
SCB O3 C10 C7 .
SCB C7 O3 C6 .
SCB C6 C7 C5 .
SCB H6 C6 . .
SCB C5 C6 S1 .
SCB C4 C5 O2 .
SCB O2 C4 . .
SCB S1 C5 C18 .
SCB C18 S1 N2 .
SCB N1 C18 C3 .
SCB C3 N1 C2 .
SCB H31 C3 . .
SCB H32 C3 . .
SCB C2 C3 O1 .
SCB H21A C2 . .
SCB H22A C2 . .
SCB O1 C2 C1 .
SCB C1 O1 H11 .
SCB H13A C1 . .
SCB H12A C1 . .
SCB H11 C1 . .
SCB N2 C18 C19 .
SCB C19 N2 C24 .
SCB C24 C19 C23 .
SCB H24 C24 . .
SCB C23 C24 C22 .
SCB H23 C23 . .
SCB C22 C23 C21 .
SCB H22 C22 . .
SCB C21 C22 C20 .
SCB H21 C21 . .
SCB C20 C21 H20 .
SCB H20 C20 . END
SCB N1 C4 . ADD
SCB C7 C8 . ADD
SCB C11 C12 . ADD
SCB C19 C20 . 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
SCB C1 O1 single 1.426 0.020
SCB H11 C1 single 1.059 0.020
SCB H12A C1 single 1.059 0.020
SCB H13A C1 single 1.059 0.020
SCB O1 C2 single 1.426 0.020
SCB C2 C3 single 1.524 0.020
SCB H21A C2 single 1.092 0.020
SCB H22A C2 single 1.092 0.020
SCB C3 N1 single 1.462 0.020
SCB H31 C3 single 1.092 0.020
SCB H32 C3 single 1.092 0.020
SCB N1 C4 single 1.337 0.020
SCB N1 C18 single 1.337 0.020
SCB O2 C4 double 1.285 0.020
SCB C4 C5 single 1.490 0.020
SCB C5 C6 double 1.483 0.020
SCB S1 C5 single 1.745 0.020
SCB C6 C7 single 1.483 0.020
SCB H6 C6 single 1.077 0.020
SCB C7 C8 double 1.387 0.020
SCB C7 O3 single 1.370 0.020
SCB C8 C9 single 1.380 0.020
SCB H8 C8 single 1.083 0.020
SCB C9 C10 double 1.387 0.020
SCB H9 C9 single 1.083 0.020
SCB O3 C10 single 1.370 0.020
SCB C10 C11 single 1.490 0.020
SCB C11 C12 double 1.390 0.020
SCB C11 C16 single 1.390 0.020
SCB C12 C13 single 1.390 0.020
SCB H12 C12 single 1.083 0.020
SCB C13 C14 double 1.390 0.020
SCB H13 C13 single 1.083 0.020
SCB CL1 C14 single 1.795 0.020
SCB C14 C15 single 1.487 0.020
SCB C16 C15 double 1.390 0.020
SCB C15 C17 single 1.500 0.020
SCB H16 C16 single 1.083 0.020
SCB O4 C17 deloc 1.250 0.020
SCB C17 O5 deloc 1.250 0.020
SCB C18 S1 single 1.745 0.020
SCB N2 C18 double 1.365 0.020
SCB C19 N2 single 1.400 0.020
SCB C19 C20 double 1.390 0.020
SCB C24 C19 single 1.390 0.020
SCB C20 C21 single 1.390 0.020
SCB H20 C20 single 1.083 0.020
SCB C21 C22 double 1.390 0.020
SCB H21 C21 single 1.083 0.020
SCB C22 C23 single 1.390 0.020
SCB H22 C22 single 1.083 0.020
SCB C23 C24 double 1.390 0.020
SCB H23 C23 single 1.083 0.020
SCB H24 C24 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
SCB O5 C17 O4 123.000 3.000
SCB O5 C17 C15 120.000 3.000
SCB O4 C17 C15 120.000 3.000
SCB C17 C15 C14 120.000 3.000
SCB C17 C15 C16 120.000 3.000
SCB C14 C15 C16 120.000 3.000
SCB C15 C14 CL1 120.000 3.000
SCB C15 C14 C13 120.000 3.000
SCB CL1 C14 C13 120.000 3.000
SCB C14 C13 H13 120.000 3.000
SCB C14 C13 C12 120.000 3.000
SCB H13 C13 C12 120.000 3.000
SCB C13 C12 H12 120.000 3.000
SCB C13 C12 C11 120.000 3.000
SCB H12 C12 C11 120.000 3.000
SCB C15 C16 H16 120.000 3.000
SCB C15 C16 C11 120.000 3.000
SCB H16 C16 C11 120.000 3.000
SCB C16 C11 C10 120.000 3.000
SCB C16 C11 C12 120.000 3.000
SCB C10 C11 C12 120.000 3.000
SCB C11 C10 C9 126.000 3.000
SCB C11 C10 O3 126.000 3.000
SCB C9 C10 O3 108.000 3.000
SCB C10 C9 H9 126.000 3.000
SCB C10 C9 C8 108.000 3.000
SCB H9 C9 C8 126.000 3.000
SCB C9 C8 H8 126.000 3.000
SCB C9 C8 C7 108.000 3.000
SCB H8 C8 C7 126.000 3.000
SCB C10 O3 C7 108.000 3.000
SCB O3 C7 C6 108.000 3.000
SCB O3 C7 C8 108.000 3.000
SCB C6 C7 C8 108.000 3.000
SCB C7 C6 H6 120.000 3.000
SCB C7 C6 C5 120.000 3.000
SCB H6 C6 C5 120.000 3.000
SCB C6 C5 C4 117.000 3.000
SCB C6 C5 S1 108.000 3.000
SCB C4 C5 S1 108.000 3.000
SCB C5 C4 O2 108.000 3.000
SCB C5 C4 N1 108.000 3.000
SCB O2 C4 N1 108.000 3.000
SCB C5 S1 C18 98.008 3.000
SCB S1 C18 N1 108.000 3.000
SCB S1 C18 N2 108.000 3.000
SCB N1 C18 N2 108.000 3.000
SCB C18 N1 C3 126.000 3.000
SCB C18 N1 C4 108.000 3.000
SCB C3 N1 C4 126.000 3.000
SCB N1 C3 H31 109.500 3.000
SCB N1 C3 H32 109.500 3.000
SCB N1 C3 C2 109.500 3.000
SCB H31 C3 H32 107.900 3.000
SCB H31 C3 C2 109.470 3.000
SCB H32 C3 C2 109.470 3.000
SCB C3 C2 H21A 109.470 3.000
SCB C3 C2 H22A 109.470 3.000
SCB C3 C2 O1 109.470 3.000
SCB H21A C2 H22A 107.900 3.000
SCB H21A C2 O1 109.470 3.000
SCB H22A C2 O1 109.470 3.000
SCB C2 O1 C1 111.800 3.000
SCB O1 C1 H13A 109.470 3.000
SCB O1 C1 H12A 109.470 3.000
SCB O1 C1 H11 109.470 3.000
SCB H13A C1 H12A 109.470 3.000
SCB H13A C1 H11 109.470 3.000
SCB H12A C1 H11 109.470 3.000
SCB C18 N2 C19 120.000 3.000
SCB N2 C19 C24 120.000 3.000
SCB N2 C19 C20 120.000 3.000
SCB C24 C19 C20 120.000 3.000
SCB C19 C24 H24 120.000 3.000
SCB C19 C24 C23 120.000 3.000
SCB H24 C24 C23 120.000 3.000
SCB C24 C23 H23 120.000 3.000
SCB C24 C23 C22 120.000 3.000
SCB H23 C23 C22 120.000 3.000
SCB C23 C22 H22 120.000 3.000
SCB C23 C22 C21 120.000 3.000
SCB H22 C22 C21 120.000 3.000
SCB C22 C21 H21 120.000 3.000
SCB C22 C21 C20 120.000 3.000
SCB H21 C21 C20 120.000 3.000
SCB C21 C20 H20 120.000 3.000
SCB C21 C20 C19 120.000 3.000
SCB H20 C20 C19 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
SCB var_1 O5 C17 C15 C16 0.201 20.000 1
SCB CONST_1 C17 C15 C14 C13 180.000 0.000 0
SCB CONST_2 C15 C14 C13 C12 0.000 0.000 0
SCB CONST_3 C14 C13 C12 C11 0.000 0.000 0
SCB CONST_4 C17 C15 C16 C11 180.000 0.000 0
SCB CONST_5 C15 C16 C11 C10 180.000 0.000 0
SCB CONST_6 C16 C11 C12 C13 0.000 0.000 0
SCB var_2 C16 C11 C10 O3 -39.985 20.000 1
SCB CONST_7 C11 C10 C9 C8 180.000 0.000 0
SCB CONST_8 C10 C9 C8 C7 0.000 0.000 0
SCB CONST_9 C11 C10 O3 C7 180.000 0.000 0
SCB CONST_10 C10 O3 C7 C6 180.000 0.000 0
SCB CONST_11 O3 C7 C8 C9 0.000 0.000 0
SCB var_3 O3 C7 C6 C5 -0.049 20.000 1
SCB CONST_12 C7 C6 C5 S1 0.050 0.000 0
SCB CONST_13 C6 C5 C4 O2 0.000 0.000 0
SCB CONST_14 C6 C5 S1 C18 180.000 0.000 0
SCB CONST_15 C5 S1 C18 N2 180.000 0.000 0
SCB CONST_16 S1 C18 N1 C3 180.000 0.000 0
SCB CONST_17 C18 N1 C4 C5 0.000 0.000 0
SCB var_4 C18 N1 C3 C2 -90.223 20.000 1
SCB var_5 N1 C3 C2 O1 64.990 20.000 3
SCB var_6 C3 C2 O1 C1 179.971 20.000 1
SCB var_7 C2 O1 C1 H11 179.976 20.000 1
SCB CONST_18 S1 C18 N2 C19 -0.071 0.000 0
SCB var_8 C18 N2 C19 C24 -45.211 20.000 1
SCB CONST_19 N2 C19 C20 C21 180.000 0.000 0
SCB CONST_20 N2 C19 C24 C23 180.000 0.000 0
SCB CONST_21 C19 C24 C23 C22 0.000 0.000 0
SCB CONST_22 C24 C23 C22 C21 0.000 0.000 0
SCB CONST_23 C23 C22 C21 C20 0.000 0.000 0
SCB CONST_24 C22 C21 C20 C19 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
SCB plan-1 N1 0.020
SCB plan-1 C3 0.020
SCB plan-1 C4 0.020
SCB plan-1 C18 0.020
SCB plan-1 C5 0.020
SCB plan-1 S1 0.020
SCB plan-1 O2 0.020
SCB plan-1 C6 0.020
SCB plan-1 C7 0.020
SCB plan-1 H6 0.020
SCB plan-1 N2 0.020
SCB plan-1 C19 0.020
SCB plan-2 C7 0.020
SCB plan-2 C6 0.020
SCB plan-2 C8 0.020
SCB plan-2 O3 0.020
SCB plan-2 C9 0.020
SCB plan-2 C10 0.020
SCB plan-2 H8 0.020
SCB plan-2 H9 0.020
SCB plan-2 C11 0.020
SCB plan-2 H6 0.020
SCB plan-3 C11 0.020
SCB plan-3 C10 0.020
SCB plan-3 C12 0.020
SCB plan-3 C16 0.020
SCB plan-3 C13 0.020
SCB plan-3 C14 0.020
SCB plan-3 C15 0.020
SCB plan-3 H12 0.020
SCB plan-3 H13 0.020
SCB plan-3 CL1 0.020
SCB plan-3 C17 0.020
SCB plan-3 H16 0.020
SCB plan-4 C17 0.020
SCB plan-4 C15 0.020
SCB plan-4 O4 0.020
SCB plan-4 O5 0.020
SCB plan-5 C19 0.020
SCB plan-5 N2 0.020
SCB plan-5 C20 0.020
SCB plan-5 C24 0.020
SCB plan-5 C21 0.020
SCB plan-5 C22 0.020
SCB plan-5 C23 0.020
SCB plan-5 H20 0.020
SCB plan-5 H21 0.020
SCB plan-5 H22 0.020
SCB plan-5 H23 0.020
SCB plan-5 H24 0.020
# ------------------------------------------------------
|
