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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
S51 S51 '2-benzyl-1-phenyl-3-(piperazin-1-ylc' non-polymer 55 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S51
#
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
S51 O41 O O 0.000 0.000 0.000 0.000
S51 C39 C C 0.000 -0.724 -0.614 -0.763
S51 N40 N N 0.000 -0.267 -0.979 -1.978
S51 C46 C CH2 0.000 -1.081 -1.819 -2.869
S51 H46 H H 0.000 -1.407 -1.234 -3.732
S51 H46A H H 0.000 -1.956 -2.189 -2.330
S51 C45 C CH2 0.000 -0.235 -2.999 -3.341
S51 H45 H H 0.000 -0.789 -3.567 -4.091
S51 H45A H H 0.000 -0.007 -3.646 -2.491
S51 N44 N NH1 0.000 1.016 -2.500 -3.928
S51 HN44 H H 0.000 1.284 -2.629 -4.893
S51 C43 C CH2 0.000 1.825 -1.788 -2.931
S51 H43 H H 0.000 2.770 -1.479 -3.382
S51 H43A H H 0.000 2.026 -2.449 -2.085
S51 C42 C CH2 0.000 1.061 -0.552 -2.445
S51 H42A H H 0.000 0.948 0.162 -3.264
S51 H42 H H 0.000 1.602 -0.079 -1.623
S51 C15 C CR5 0.000 -2.093 -0.957 -0.359
S51 C14 C CR56 0.000 -2.535 -2.204 0.293
S51 C20 C CR16 0.000 -1.882 -3.362 0.708
S51 H20 H H 0.000 -0.813 -3.465 0.564
S51 C19 C CR16 0.000 -2.601 -4.376 1.302
S51 H19 H H 0.000 -2.096 -5.277 1.626
S51 C18 C CR16 0.000 -3.969 -4.246 1.488
S51 H18 H H 0.000 -4.526 -5.049 1.956
S51 C17 C CR16 0.000 -4.628 -3.105 1.083
S51 H17 H H 0.000 -5.697 -3.014 1.234
S51 C13 C CR56 0.000 -3.920 -2.071 0.481
S51 C16 C CR5 0.000 -3.208 -0.187 -0.518
S51 N12 N NR5 0.000 -4.289 -0.838 -0.019
S51 C4 C CR6 0.000 -5.596 -0.333 -0.017
S51 C3 C CR16 0.000 -6.233 -0.058 1.184
S51 H3 H H 0.000 -5.721 -0.234 2.122
S51 C2 C CR16 0.000 -7.521 0.441 1.183
S51 H2 H H 0.000 -8.019 0.656 2.121
S51 C5 C CR16 0.000 -6.255 -0.106 -1.219
S51 H5 H H 0.000 -5.761 -0.320 -2.158
S51 C6 C CR16 0.000 -7.543 0.394 -1.213
S51 H6 H H 0.000 -8.058 0.572 -2.149
S51 C1 C CR16 0.000 -8.176 0.667 -0.015
S51 H1 H H 0.000 -9.186 1.058 -0.013
S51 C60 C CH2 0.000 -3.234 1.181 -1.150
S51 H60 H H 0.000 -4.222 1.366 -1.576
S51 H60A H H 0.000 -2.483 1.230 -1.941
S51 C26 C CR6 0.000 -2.933 2.223 -0.104
S51 C33 C CR16 0.000 -3.945 2.699 0.709
S51 H33 H H 0.000 -4.952 2.318 0.598
S51 C32 C CR16 0.000 -3.670 3.661 1.663
S51 H32 H H 0.000 -4.464 4.035 2.299
S51 C31 C CR16 0.000 -2.383 4.144 1.807
S51 H31 H H 0.000 -2.167 4.895 2.556
S51 C30 C CR16 0.000 -1.371 3.668 0.994
S51 H30 H H 0.000 -0.363 4.047 1.106
S51 C29 C CR16 0.000 -1.646 2.707 0.039
S51 H29 H H 0.000 -0.853 2.334 -0.598
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
S51 O41 n/a C39 START
S51 C39 O41 C15 .
S51 N40 C39 C46 .
S51 C46 N40 C45 .
S51 H46 C46 . .
S51 H46A C46 . .
S51 C45 C46 N44 .
S51 H45 C45 . .
S51 H45A C45 . .
S51 N44 C45 C43 .
S51 HN44 N44 . .
S51 C43 N44 C42 .
S51 H43 C43 . .
S51 H43A C43 . .
S51 C42 C43 H42 .
S51 H42A C42 . .
S51 H42 C42 . .
S51 C15 C39 C16 .
S51 C14 C15 C20 .
S51 C20 C14 C19 .
S51 H20 C20 . .
S51 C19 C20 C18 .
S51 H19 C19 . .
S51 C18 C19 C17 .
S51 H18 C18 . .
S51 C17 C18 C13 .
S51 H17 C17 . .
S51 C13 C17 . .
S51 C16 C15 C60 .
S51 N12 C16 C4 .
S51 C4 N12 C5 .
S51 C3 C4 C2 .
S51 H3 C3 . .
S51 C2 C3 H2 .
S51 H2 C2 . .
S51 C5 C4 C6 .
S51 H5 C5 . .
S51 C6 C5 C1 .
S51 H6 C6 . .
S51 C1 C6 H1 .
S51 H1 C1 . .
S51 C60 C16 C26 .
S51 H60 C60 . .
S51 H60A C60 . .
S51 C26 C60 C33 .
S51 C33 C26 C32 .
S51 H33 C33 . .
S51 C32 C33 C31 .
S51 H32 C32 . .
S51 C31 C32 C30 .
S51 H31 C31 . .
S51 C30 C31 C29 .
S51 H30 C30 . .
S51 C29 C30 H29 .
S51 H29 C29 . END
S51 C1 C2 . ADD
S51 N12 C13 . ADD
S51 C13 C14 . ADD
S51 C26 C29 . ADD
S51 N40 C42 . 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
S51 C1 C2 double 1.390 0.020
S51 C1 C6 single 1.390 0.020
S51 C2 C3 single 1.390 0.020
S51 C3 C4 double 1.390 0.020
S51 C5 C4 single 1.390 0.020
S51 C4 N12 single 1.337 0.020
S51 C6 C5 double 1.390 0.020
S51 N12 C13 single 1.337 0.020
S51 N12 C16 single 1.337 0.020
S51 C13 C14 double 1.490 0.020
S51 C13 C17 single 1.390 0.020
S51 C14 C15 single 1.490 0.020
S51 C20 C14 single 1.390 0.020
S51 C16 C15 double 1.490 0.020
S51 C15 C39 single 1.490 0.020
S51 C60 C16 single 1.510 0.020
S51 C17 C18 double 1.390 0.020
S51 C18 C19 single 1.390 0.020
S51 C19 C20 double 1.390 0.020
S51 C26 C29 double 1.390 0.020
S51 C33 C26 single 1.390 0.020
S51 C26 C60 single 1.511 0.020
S51 C29 C30 single 1.390 0.020
S51 C30 C31 double 1.390 0.020
S51 C31 C32 single 1.390 0.020
S51 C32 C33 double 1.390 0.020
S51 N40 C39 single 1.330 0.020
S51 C39 O41 double 1.220 0.020
S51 N40 C42 single 1.455 0.020
S51 C46 N40 single 1.455 0.020
S51 C42 C43 single 1.524 0.020
S51 C43 N44 single 1.450 0.020
S51 N44 C45 single 1.450 0.020
S51 C45 C46 single 1.524 0.020
S51 H1 C1 single 1.083 0.020
S51 H2 C2 single 1.083 0.020
S51 H3 C3 single 1.083 0.020
S51 H5 C5 single 1.083 0.020
S51 H6 C6 single 1.083 0.020
S51 H17 C17 single 1.083 0.020
S51 H18 C18 single 1.083 0.020
S51 H19 C19 single 1.083 0.020
S51 H20 C20 single 1.083 0.020
S51 H29 C29 single 1.083 0.020
S51 H30 C30 single 1.083 0.020
S51 H31 C31 single 1.083 0.020
S51 H32 C32 single 1.083 0.020
S51 H33 C33 single 1.083 0.020
S51 H42 C42 single 1.092 0.020
S51 H42A C42 single 1.092 0.020
S51 H43 C43 single 1.092 0.020
S51 H43A C43 single 1.092 0.020
S51 HN44 N44 single 1.010 0.020
S51 H45 C45 single 1.092 0.020
S51 H45A C45 single 1.092 0.020
S51 H46 C46 single 1.092 0.020
S51 H46A C46 single 1.092 0.020
S51 H60 C60 single 1.092 0.020
S51 H60A C60 single 1.092 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
S51 O41 C39 N40 123.000 3.000
S51 O41 C39 C15 120.500 3.000
S51 N40 C39 C15 120.000 3.000
S51 C39 N40 C46 127.000 3.000
S51 C39 N40 C42 127.000 3.000
S51 C46 N40 C42 120.000 3.000
S51 N40 C46 H46 109.470 3.000
S51 N40 C46 H46A 109.470 3.000
S51 N40 C46 C45 105.000 3.000
S51 H46 C46 H46A 107.900 3.000
S51 H46 C46 C45 109.470 3.000
S51 H46A C46 C45 109.470 3.000
S51 C46 C45 H45 109.470 3.000
S51 C46 C45 H45A 109.470 3.000
S51 C46 C45 N44 112.000 3.000
S51 H45 C45 H45A 107.900 3.000
S51 H45 C45 N44 109.470 3.000
S51 H45A C45 N44 109.470 3.000
S51 C45 N44 HN44 118.500 3.000
S51 C45 N44 C43 120.000 3.000
S51 HN44 N44 C43 118.500 3.000
S51 N44 C43 H43 109.470 3.000
S51 N44 C43 H43A 109.470 3.000
S51 N44 C43 C42 112.000 3.000
S51 H43 C43 H43A 107.900 3.000
S51 H43 C43 C42 109.470 3.000
S51 H43A C43 C42 109.470 3.000
S51 C43 C42 H42A 109.470 3.000
S51 C43 C42 H42 109.470 3.000
S51 C43 C42 N40 105.000 3.000
S51 H42A C42 H42 107.900 3.000
S51 H42A C42 N40 109.470 3.000
S51 H42 C42 N40 109.470 3.000
S51 C39 C15 C14 108.000 3.000
S51 C39 C15 C16 117.000 3.000
S51 C14 C15 C16 108.000 3.000
S51 C15 C14 C20 126.000 3.000
S51 C15 C14 C13 108.000 3.000
S51 C20 C14 C13 120.000 3.000
S51 C14 C20 H20 120.000 3.000
S51 C14 C20 C19 120.000 3.000
S51 H20 C20 C19 120.000 3.000
S51 C20 C19 H19 120.000 3.000
S51 C20 C19 C18 120.000 3.000
S51 H19 C19 C18 120.000 3.000
S51 C19 C18 H18 120.000 3.000
S51 C19 C18 C17 120.000 3.000
S51 H18 C18 C17 120.000 3.000
S51 C18 C17 H17 120.000 3.000
S51 C18 C17 C13 120.000 3.000
S51 H17 C17 C13 120.000 3.000
S51 C17 C13 N12 132.000 3.000
S51 C17 C13 C14 120.000 3.000
S51 N12 C13 C14 108.000 3.000
S51 C15 C16 N12 108.000 3.000
S51 C15 C16 C60 126.000 3.000
S51 N12 C16 C60 126.000 3.000
S51 C16 N12 C4 108.000 3.000
S51 C16 N12 C13 108.000 3.000
S51 C4 N12 C13 108.000 3.000
S51 N12 C4 C3 132.000 3.000
S51 N12 C4 C5 132.000 3.000
S51 C3 C4 C5 120.000 3.000
S51 C4 C3 H3 120.000 3.000
S51 C4 C3 C2 120.000 3.000
S51 H3 C3 C2 120.000 3.000
S51 C3 C2 H2 120.000 3.000
S51 C3 C2 C1 120.000 3.000
S51 H2 C2 C1 120.000 3.000
S51 C4 C5 H5 120.000 3.000
S51 C4 C5 C6 120.000 3.000
S51 H5 C5 C6 120.000 3.000
S51 C5 C6 H6 120.000 3.000
S51 C5 C6 C1 120.000 3.000
S51 H6 C6 C1 120.000 3.000
S51 C6 C1 H1 120.000 3.000
S51 C6 C1 C2 120.000 3.000
S51 H1 C1 C2 120.000 3.000
S51 C16 C60 H60 109.470 3.000
S51 C16 C60 H60A 109.470 3.000
S51 C16 C60 C26 109.500 3.000
S51 H60 C60 H60A 107.900 3.000
S51 H60 C60 C26 109.470 3.000
S51 H60A C60 C26 109.470 3.000
S51 C60 C26 C33 120.000 3.000
S51 C60 C26 C29 120.000 3.000
S51 C33 C26 C29 120.000 3.000
S51 C26 C33 H33 120.000 3.000
S51 C26 C33 C32 120.000 3.000
S51 H33 C33 C32 120.000 3.000
S51 C33 C32 H32 120.000 3.000
S51 C33 C32 C31 120.000 3.000
S51 H32 C32 C31 120.000 3.000
S51 C32 C31 H31 120.000 3.000
S51 C32 C31 C30 120.000 3.000
S51 H31 C31 C30 120.000 3.000
S51 C31 C30 H30 120.000 3.000
S51 C31 C30 C29 120.000 3.000
S51 H30 C30 C29 120.000 3.000
S51 C30 C29 H29 120.000 3.000
S51 C30 C29 C26 120.000 3.000
S51 H29 C29 C26 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
S51 CONST_1 O41 C39 N40 C46 180.000 0.000 0
S51 var_1 C39 N40 C42 C43 120.000 20.000 1
S51 var_2 C39 N40 C46 C45 -120.000 20.000 1
S51 var_3 N40 C46 C45 N44 -60.000 20.000 3
S51 var_4 C46 C45 N44 C43 60.000 20.000 3
S51 var_5 C45 N44 C43 C42 -60.000 20.000 3
S51 var_6 N44 C43 C42 N40 60.000 20.000 3
S51 var_7 O41 C39 C15 C16 87.926 20.000 1
S51 CONST_2 C39 C15 C14 C20 0.000 0.000 0
S51 CONST_3 C15 C14 C20 C19 180.000 0.000 0
S51 CONST_4 C14 C20 C19 C18 0.000 0.000 0
S51 CONST_5 C20 C19 C18 C17 0.000 0.000 0
S51 CONST_6 C19 C18 C17 C13 0.000 0.000 0
S51 CONST_7 C18 C17 C13 N12 180.000 0.000 0
S51 CONST_8 C17 C13 C14 C15 180.000 0.000 0
S51 CONST_9 C39 C15 C16 C60 0.000 0.000 0
S51 CONST_10 C15 C16 N12 C4 180.000 0.000 0
S51 CONST_11 C16 N12 C13 C17 180.000 0.000 0
S51 var_8 C16 N12 C4 C5 64.725 20.000 1
S51 CONST_12 N12 C4 C3 C2 180.000 0.000 0
S51 CONST_13 C4 C3 C2 C1 0.000 0.000 0
S51 CONST_14 N12 C4 C5 C6 180.000 0.000 0
S51 CONST_15 C4 C5 C6 C1 0.000 0.000 0
S51 CONST_16 C5 C6 C1 C2 0.000 0.000 0
S51 CONST_17 C6 C1 C2 C3 0.000 0.000 0
S51 var_9 C15 C16 C60 C26 -86.614 20.000 2
S51 var_10 C16 C60 C26 C33 -83.834 20.000 2
S51 CONST_18 C60 C26 C29 C30 180.000 0.000 0
S51 CONST_19 C60 C26 C33 C32 180.000 0.000 0
S51 CONST_20 C26 C33 C32 C31 0.000 0.000 0
S51 CONST_21 C33 C32 C31 C30 0.000 0.000 0
S51 CONST_22 C32 C31 C30 C29 0.000 0.000 0
S51 CONST_23 C31 C30 C29 C26 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
S51 plan-1 C1 0.020
S51 plan-1 C2 0.020
S51 plan-1 C6 0.020
S51 plan-1 H1 0.020
S51 plan-1 C3 0.020
S51 plan-1 C4 0.020
S51 plan-1 C5 0.020
S51 plan-1 H2 0.020
S51 plan-1 H3 0.020
S51 plan-1 N12 0.020
S51 plan-1 H5 0.020
S51 plan-1 H6 0.020
S51 plan-2 N12 0.020
S51 plan-2 C4 0.020
S51 plan-2 C13 0.020
S51 plan-2 C16 0.020
S51 plan-2 C15 0.020
S51 plan-2 C14 0.020
S51 plan-2 C17 0.020
S51 plan-2 C18 0.020
S51 plan-2 C19 0.020
S51 plan-2 C20 0.020
S51 plan-2 C39 0.020
S51 plan-2 C60 0.020
S51 plan-2 H17 0.020
S51 plan-2 H18 0.020
S51 plan-2 H19 0.020
S51 plan-2 H20 0.020
S51 plan-3 C26 0.020
S51 plan-3 C29 0.020
S51 plan-3 C33 0.020
S51 plan-3 C60 0.020
S51 plan-3 C30 0.020
S51 plan-3 C31 0.020
S51 plan-3 C32 0.020
S51 plan-3 H29 0.020
S51 plan-3 H30 0.020
S51 plan-3 H31 0.020
S51 plan-3 H32 0.020
S51 plan-3 H33 0.020
S51 plan-4 C39 0.020
S51 plan-4 C15 0.020
S51 plan-4 N40 0.020
S51 plan-4 O41 0.020
S51 plan-5 N40 0.020
S51 plan-5 C39 0.020
S51 plan-5 C42 0.020
S51 plan-5 C46 0.020
S51 plan-6 N44 0.020
S51 plan-6 C43 0.020
S51 plan-6 C45 0.020
S51 plan-6 HN44 0.020
# ------------------------------------------------------
|
