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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
CCT CCT '"5-(4-CYANOPHENYL)-3-{[(2-METHYLPHEN' non-polymer 40 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCT
#
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
CCT O27 O OS 0.000 0.000 0.000 0.000
CCT S18 S ST 0.000 -0.723 0.588 -1.073
CCT O26 O OS 0.000 -0.171 0.970 -2.324
CCT C20 C CR6 0.000 -1.463 2.044 -0.411
CCT C21 C CR16 0.000 -1.208 2.415 0.896
CCT H21 H H 0.000 -0.554 1.811 1.513
CCT C22 C CR16 0.000 -1.789 3.558 1.415
CCT H22 H H 0.000 -1.593 3.847 2.440
CCT C23 C CR16 0.000 -2.620 4.331 0.626
CCT H23 H H 0.000 -3.074 5.226 1.033
CCT C24 C CR16 0.000 -2.870 3.962 -0.682
CCT H24 H H 0.000 -3.520 4.568 -1.300
CCT C19 C CR6 0.000 -2.290 2.820 -1.201
CCT C25 C CH3 0.000 -2.562 2.418 -2.628
CCT H253 H H 0.000 -2.607 1.362 -2.694
CCT H252 H H 0.000 -3.486 2.831 -2.940
CCT H251 H H 0.000 -1.785 2.778 -3.251
CCT N17 N NH1 0.000 -1.947 -0.472 -1.425
CCT H17 H H 0.000 -2.155 -0.701 -2.386
CCT C8 C CR5 0.000 -2.687 -1.047 -0.396
CCT C9 C CR15 0.000 -2.979 -0.338 0.743
CCT H9 H H 0.000 -2.637 0.683 0.860
CCT C10 C CR5 0.000 -3.719 -0.951 1.738
CCT S11 S S2 0.000 -4.012 -2.572 1.054
CCT C7 C CR5 0.000 -3.158 -2.358 -0.498
CCT C14 C C 0.000 -2.992 -3.280 -1.556
CCT O16 O OC -0.500 -2.354 -2.950 -2.580
CCT O15 O OC -0.500 -3.484 -4.427 -1.468
CCT C5 C CR6 0.000 -4.154 -0.403 3.039
CCT C6 C CR16 0.000 -3.319 0.468 3.745
CCT H6 H H 0.000 -2.350 0.736 3.341
CCT C1 C CR16 0.000 -3.726 0.981 4.950
CCT H1 H H 0.000 -3.083 1.662 5.493
CCT C4 C CR16 0.000 -5.399 -0.759 3.565
CCT H4 H H 0.000 -6.044 -1.437 3.020
CCT C3 C CR16 0.000 -5.803 -0.250 4.773
CCT H3 H H 0.000 -6.767 -0.526 5.181
CCT C2 C CR6 0.000 -4.970 0.625 5.477
CCT C12 C CSP 0.000 -5.392 1.156 6.738
CCT N13 N NS 0.000 -5.727 1.577 7.738
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
CCT O27 n/a S18 START
CCT S18 O27 N17 .
CCT O26 S18 . .
CCT C20 S18 C21 .
CCT C21 C20 C22 .
CCT H21 C21 . .
CCT C22 C21 C23 .
CCT H22 C22 . .
CCT C23 C22 C24 .
CCT H23 C23 . .
CCT C24 C23 C19 .
CCT H24 C24 . .
CCT C19 C24 C25 .
CCT C25 C19 H251 .
CCT H253 C25 . .
CCT H252 C25 . .
CCT H251 C25 . .
CCT N17 S18 C8 .
CCT H17 N17 . .
CCT C8 N17 C9 .
CCT C9 C8 C10 .
CCT H9 C9 . .
CCT C10 C9 C5 .
CCT S11 C10 C7 .
CCT C7 S11 C14 .
CCT C14 C7 O15 .
CCT O16 C14 . .
CCT O15 C14 . .
CCT C5 C10 C4 .
CCT C6 C5 C1 .
CCT H6 C6 . .
CCT C1 C6 H1 .
CCT H1 C1 . .
CCT C4 C5 C3 .
CCT H4 C4 . .
CCT C3 C4 C2 .
CCT H3 C3 . .
CCT C2 C3 C12 .
CCT C12 C2 N13 .
CCT N13 C12 . END
CCT C1 C2 . ADD
CCT C7 C8 . ADD
CCT 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
CCT C1 C2 single 1.390 0.020
CCT C1 C6 double 1.390 0.020
CCT H1 C1 single 1.083 0.020
CCT C2 C3 double 1.390 0.020
CCT C12 C2 single 1.285 0.020
CCT C3 C4 single 1.390 0.020
CCT H3 C3 single 1.083 0.020
CCT C4 C5 double 1.390 0.020
CCT H4 C4 single 1.083 0.020
CCT C6 C5 single 1.390 0.020
CCT C5 C10 single 1.490 0.020
CCT H6 C6 single 1.083 0.020
CCT C7 C8 double 1.490 0.020
CCT C7 S11 single 1.745 0.020
CCT C14 C7 single 1.490 0.020
CCT C9 C8 single 1.387 0.020
CCT C8 N17 single 1.350 0.020
CCT C10 C9 double 1.387 0.020
CCT H9 C9 single 1.083 0.020
CCT S11 C10 single 1.745 0.020
CCT N13 C12 triple 1.158 0.020
CCT O15 C14 deloc 1.250 0.020
CCT O16 C14 deloc 1.250 0.020
CCT N17 S18 single 1.600 0.020
CCT H17 N17 single 1.010 0.020
CCT C20 S18 single 1.595 0.020
CCT O26 S18 double 1.436 0.020
CCT S18 O27 double 1.436 0.020
CCT C19 C20 single 1.487 0.020
CCT C19 C24 double 1.390 0.020
CCT C25 C19 single 1.506 0.020
CCT C21 C20 double 1.390 0.020
CCT C22 C21 single 1.390 0.020
CCT H21 C21 single 1.083 0.020
CCT C23 C22 double 1.390 0.020
CCT H22 C22 single 1.083 0.020
CCT C24 C23 single 1.390 0.020
CCT H23 C23 single 1.083 0.020
CCT H24 C24 single 1.083 0.020
CCT H251 C25 single 1.059 0.020
CCT H252 C25 single 1.059 0.020
CCT H253 C25 single 1.059 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
CCT O27 S18 O26 109.500 3.000
CCT O27 S18 C20 109.500 3.000
CCT O27 S18 N17 109.500 3.000
CCT O26 S18 C20 109.500 3.000
CCT O26 S18 N17 109.500 3.000
CCT C20 S18 N17 109.500 3.000
CCT S18 C20 C21 120.000 3.000
CCT S18 C20 C19 120.000 3.000
CCT C21 C20 C19 120.000 3.000
CCT C20 C21 H21 120.000 3.000
CCT C20 C21 C22 120.000 3.000
CCT H21 C21 C22 120.000 3.000
CCT C21 C22 H22 120.000 3.000
CCT C21 C22 C23 120.000 3.000
CCT H22 C22 C23 120.000 3.000
CCT C22 C23 H23 120.000 3.000
CCT C22 C23 C24 120.000 3.000
CCT H23 C23 C24 120.000 3.000
CCT C23 C24 H24 120.000 3.000
CCT C23 C24 C19 120.000 3.000
CCT H24 C24 C19 120.000 3.000
CCT C24 C19 C25 120.000 3.000
CCT C24 C19 C20 120.000 3.000
CCT C25 C19 C20 120.000 3.000
CCT C19 C25 H253 109.470 3.000
CCT C19 C25 H252 109.470 3.000
CCT C19 C25 H251 109.470 3.000
CCT H253 C25 H252 109.470 3.000
CCT H253 C25 H251 109.470 3.000
CCT H252 C25 H251 109.470 3.000
CCT S18 N17 H17 120.000 3.000
CCT S18 N17 C8 120.000 3.000
CCT H17 N17 C8 120.000 3.000
CCT N17 C8 C9 126.000 3.000
CCT N17 C8 C7 108.000 3.000
CCT C9 C8 C7 108.000 3.000
CCT C8 C9 H9 126.000 3.000
CCT C8 C9 C10 108.000 3.000
CCT H9 C9 C10 126.000 3.000
CCT C9 C10 S11 108.000 3.000
CCT C9 C10 C5 126.000 3.000
CCT S11 C10 C5 108.000 3.000
CCT C10 S11 C7 98.365 3.000
CCT S11 C7 C14 108.000 3.000
CCT S11 C7 C8 108.000 3.000
CCT C14 C7 C8 117.000 3.000
CCT C7 C14 O16 120.000 3.000
CCT C7 C14 O15 120.000 3.000
CCT O16 C14 O15 123.000 3.000
CCT C10 C5 C6 120.000 3.000
CCT C10 C5 C4 120.000 3.000
CCT C6 C5 C4 120.000 3.000
CCT C5 C6 H6 120.000 3.000
CCT C5 C6 C1 120.000 3.000
CCT H6 C6 C1 120.000 3.000
CCT C6 C1 H1 120.000 3.000
CCT C6 C1 C2 120.000 3.000
CCT H1 C1 C2 120.000 3.000
CCT C5 C4 H4 120.000 3.000
CCT C5 C4 C3 120.000 3.000
CCT H4 C4 C3 120.000 3.000
CCT C4 C3 H3 120.000 3.000
CCT C4 C3 C2 120.000 3.000
CCT H3 C3 C2 120.000 3.000
CCT C3 C2 C12 120.000 3.000
CCT C3 C2 C1 120.000 3.000
CCT C12 C2 C1 120.000 3.000
CCT C2 C12 N13 180.000 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
CCT var_1 O27 S18 C20 C21 3.193 20.000 1
CCT CONST_1 S18 C20 C21 C22 180.000 0.000 0
CCT CONST_2 C20 C21 C22 C23 0.000 0.000 0
CCT CONST_3 C21 C22 C23 C24 0.000 0.000 0
CCT CONST_4 C22 C23 C24 C19 0.000 0.000 0
CCT CONST_5 C23 C24 C19 C25 180.000 0.000 0
CCT CONST_6 C24 C19 C20 S18 180.000 0.000 0
CCT var_2 C24 C19 C25 H251 95.683 20.000 1
CCT var_3 O27 S18 N17 C8 44.542 20.000 1
CCT var_4 S18 N17 C8 C9 35.378 20.000 1
CCT CONST_7 N17 C8 C9 C10 180.000 0.000 0
CCT CONST_8 C8 C9 C10 C5 180.000 0.000 0
CCT CONST_9 C9 C10 S11 C7 0.000 0.000 0
CCT CONST_10 C10 S11 C7 C14 180.000 0.000 0
CCT CONST_11 S11 C7 C8 N17 180.000 0.000 0
CCT var_5 S11 C7 C14 O15 -0.007 20.000 1
CCT var_6 C9 C10 C5 C4 144.133 20.000 1
CCT CONST_12 C10 C5 C6 C1 180.000 0.000 0
CCT CONST_13 C5 C6 C1 C2 0.000 0.000 0
CCT CONST_14 C6 C1 C2 C3 0.000 0.000 0
CCT CONST_15 C10 C5 C4 C3 180.000 0.000 0
CCT CONST_16 C5 C4 C3 C2 0.000 0.000 0
CCT CONST_17 C4 C3 C2 C12 180.000 0.000 0
CCT var_7 C3 C2 C12 N13 -37.985 20.000 1
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
CCT chir_01 S18 N17 C20 O26 positiv
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
CCT plan-1 C1 0.020
CCT plan-1 C2 0.020
CCT plan-1 C6 0.020
CCT plan-1 H1 0.020
CCT plan-1 C3 0.020
CCT plan-1 C4 0.020
CCT plan-1 C5 0.020
CCT plan-1 C12 0.020
CCT plan-1 H3 0.020
CCT plan-1 H4 0.020
CCT plan-1 C10 0.020
CCT plan-1 H6 0.020
CCT plan-2 C7 0.020
CCT plan-2 C8 0.020
CCT plan-2 S11 0.020
CCT plan-2 C14 0.020
CCT plan-2 C9 0.020
CCT plan-2 C10 0.020
CCT plan-2 N17 0.020
CCT plan-2 H9 0.020
CCT plan-2 C5 0.020
CCT plan-2 H17 0.020
CCT plan-3 C14 0.020
CCT plan-3 C7 0.020
CCT plan-3 O15 0.020
CCT plan-3 O16 0.020
CCT plan-4 N17 0.020
CCT plan-4 C8 0.020
CCT plan-4 S18 0.020
CCT plan-4 H17 0.020
CCT plan-5 C19 0.020
CCT plan-5 C20 0.020
CCT plan-5 C24 0.020
CCT plan-5 C25 0.020
CCT plan-5 C21 0.020
CCT plan-5 C22 0.020
CCT plan-5 C23 0.020
CCT plan-5 S18 0.020
CCT plan-5 H21 0.020
CCT plan-5 H22 0.020
CCT plan-5 H23 0.020
CCT plan-5 H24 0.020
# ------------------------------------------------------
|
