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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
P55 P55 '2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLA' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P55
#
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
P55 N26 N NS 0.000 0.000 0.000 0.000
P55 C25 C CSP 0.000 -1.038 -0.450 0.099
P55 C03 C CR5 0.000 -2.347 -1.017 0.224
P55 C02 C CR15 0.000 -2.946 -1.949 -0.648
P55 H02 H H 0.000 -2.489 -2.365 -1.537
P55 C04 C CR56 0.000 -3.280 -0.750 1.238
P55 N06 N NRD6 0.000 -3.268 0.039 2.315
P55 C07 C CR6 0.000 -4.323 0.088 3.114
P55 N17 N N 0.000 -4.297 0.906 4.224
P55 C22 C CH2 0.000 -3.102 1.698 4.550
P55 H221 H H 0.000 -3.310 2.760 4.406
P55 H222 H H 0.000 -2.273 1.399 3.904
P55 C21 C CH2 0.000 -2.728 1.444 6.011
P55 H211 H H 0.000 -1.912 2.111 6.299
P55 H212 H H 0.000 -2.408 0.407 6.130
P55 N20 N NT 0.000 -3.895 1.700 6.865
P55 C23 C CH2 0.000 -3.533 1.631 8.287
P55 H231 H H 0.000 -3.052 0.673 8.494
P55 H232 H H 0.000 -4.434 1.724 8.896
P55 C24 C CH3 0.000 -2.569 2.771 8.623
P55 H243 H H 0.000 -3.034 3.703 8.424
P55 H242 H H 0.000 -2.304 2.724 9.649
P55 H241 H H 0.000 -1.693 2.684 8.032
P55 C19 C CH2 0.000 -4.995 0.776 6.556
P55 H191 H H 0.000 -5.825 0.955 7.243
P55 H192 H H 0.000 -4.648 -0.254 6.668
P55 C18 C CH2 0.000 -5.462 1.006 5.116
P55 H182 H H 0.000 -5.909 1.999 5.024
P55 H181 H H 0.000 -6.200 0.250 4.839
P55 N08 N NRD6 0.000 -5.412 -0.643 2.861
P55 C09 C CR6 0.000 -5.465 -1.435 1.806
P55 N05 N NR56 0.000 -4.390 -1.505 0.963
P55 N01 N NRD5 0.000 -4.143 -2.230 -0.206
P55 N10 N NH1 0.000 -6.590 -2.179 1.558
P55 HN10 H H 0.000 -6.661 -2.717 0.706
P55 C11 C CR6 0.000 -7.638 -2.194 2.482
P55 C16 C CR16 0.000 -7.367 -2.136 3.843
P55 H16 H H 0.000 -6.342 -2.085 4.190
P55 C15 C CR16 0.000 -8.404 -2.144 4.754
P55 H15 H H 0.000 -8.193 -2.089 5.815
P55 C14 C CR16 0.000 -9.713 -2.221 4.313
P55 H14 H H 0.000 -10.525 -2.232 5.029
P55 C13 C CR16 0.000 -9.986 -2.285 2.959
P55 H13 H H 0.000 -11.012 -2.346 2.617
P55 C12 C CR16 0.000 -8.953 -2.271 2.043
P55 H12 H H 0.000 -9.169 -2.319 0.983
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
P55 N26 n/a C25 START
P55 C25 N26 C03 .
P55 C03 C25 C04 .
P55 C02 C03 H02 .
P55 H02 C02 . .
P55 C04 C03 N06 .
P55 N06 C04 C07 .
P55 C07 N06 N08 .
P55 N17 C07 C22 .
P55 C22 N17 C21 .
P55 H221 C22 . .
P55 H222 C22 . .
P55 C21 C22 N20 .
P55 H211 C21 . .
P55 H212 C21 . .
P55 N20 C21 C19 .
P55 C23 N20 C24 .
P55 H231 C23 . .
P55 H232 C23 . .
P55 C24 C23 H241 .
P55 H243 C24 . .
P55 H242 C24 . .
P55 H241 C24 . .
P55 C19 N20 C18 .
P55 H191 C19 . .
P55 H192 C19 . .
P55 C18 C19 H181 .
P55 H182 C18 . .
P55 H181 C18 . .
P55 N08 C07 C09 .
P55 C09 N08 N10 .
P55 N05 C09 N01 .
P55 N01 N05 . .
P55 N10 C09 C11 .
P55 HN10 N10 . .
P55 C11 N10 C16 .
P55 C16 C11 C15 .
P55 H16 C16 . .
P55 C15 C16 C14 .
P55 H15 C15 . .
P55 C14 C15 C13 .
P55 H14 C14 . .
P55 C13 C14 C12 .
P55 H13 C13 . .
P55 C12 C13 H12 .
P55 H12 C12 . END
P55 N01 C02 . ADD
P55 C04 N05 . ADD
P55 C11 C12 . ADD
P55 N17 C18 . 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
P55 N01 C02 double 1.350 0.020
P55 N01 N05 single 1.402 0.020
P55 C02 C03 single 1.387 0.020
P55 H02 C02 single 1.083 0.020
P55 C03 C25 single 1.335 0.020
P55 C04 C03 double 1.490 0.020
P55 N06 C04 single 1.355 0.020
P55 C04 N05 single 1.337 0.020
P55 N05 C09 single 1.337 0.020
P55 C07 N06 double 1.350 0.020
P55 N17 C07 single 1.400 0.020
P55 N08 C07 single 1.350 0.020
P55 C09 N08 double 1.350 0.020
P55 N10 C09 single 1.350 0.020
P55 C11 N10 single 1.350 0.020
P55 HN10 N10 single 1.010 0.020
P55 C11 C12 double 1.390 0.020
P55 C16 C11 single 1.390 0.020
P55 C12 C13 single 1.390 0.020
P55 H12 C12 single 1.083 0.020
P55 C13 C14 double 1.390 0.020
P55 H13 C13 single 1.083 0.020
P55 C14 C15 single 1.390 0.020
P55 H14 C14 single 1.083 0.020
P55 C15 C16 double 1.390 0.020
P55 H15 C15 single 1.083 0.020
P55 H16 C16 single 1.083 0.020
P55 C22 N17 single 1.455 0.020
P55 N17 C18 single 1.455 0.020
P55 C18 C19 single 1.524 0.020
P55 H181 C18 single 1.092 0.020
P55 H182 C18 single 1.092 0.020
P55 C19 N20 single 1.469 0.020
P55 H191 C19 single 1.092 0.020
P55 H192 C19 single 1.092 0.020
P55 N20 C21 single 1.469 0.020
P55 C23 N20 single 1.469 0.020
P55 C21 C22 single 1.524 0.020
P55 H211 C21 single 1.092 0.020
P55 H212 C21 single 1.092 0.020
P55 H221 C22 single 1.092 0.020
P55 H222 C22 single 1.092 0.020
P55 C24 C23 single 1.513 0.020
P55 H231 C23 single 1.092 0.020
P55 H232 C23 single 1.092 0.020
P55 H241 C24 single 1.059 0.020
P55 H242 C24 single 1.059 0.020
P55 H243 C24 single 1.059 0.020
P55 C25 N26 triple 1.158 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
P55 N26 C25 C03 180.000 3.000
P55 C25 C03 C02 108.000 3.000
P55 C25 C03 C04 108.000 3.000
P55 C02 C03 C04 108.000 3.000
P55 C03 C02 H02 126.000 3.000
P55 C03 C02 N01 108.000 3.000
P55 H02 C02 N01 126.000 3.000
P55 C03 C04 N06 120.000 3.000
P55 C03 C04 N05 108.000 3.000
P55 N06 C04 N05 120.000 3.000
P55 C04 N06 C07 120.000 3.000
P55 N06 C07 N17 120.000 3.000
P55 N06 C07 N08 120.000 3.000
P55 N17 C07 N08 120.000 3.000
P55 C07 N17 C22 120.000 3.000
P55 C07 N17 C18 120.000 3.000
P55 C22 N17 C18 120.000 3.000
P55 N17 C22 H221 109.470 3.000
P55 N17 C22 H222 109.470 3.000
P55 N17 C22 C21 105.000 3.000
P55 H221 C22 H222 107.900 3.000
P55 H221 C22 C21 109.470 3.000
P55 H222 C22 C21 109.470 3.000
P55 C22 C21 H211 109.470 3.000
P55 C22 C21 H212 109.470 3.000
P55 C22 C21 N20 109.470 3.000
P55 H211 C21 H212 107.900 3.000
P55 H211 C21 N20 109.470 3.000
P55 H212 C21 N20 109.470 3.000
P55 C21 N20 C23 109.470 3.000
P55 C21 N20 C19 109.470 3.000
P55 C23 N20 C19 109.470 3.000
P55 N20 C23 H231 109.470 3.000
P55 N20 C23 H232 109.470 3.000
P55 N20 C23 C24 109.500 3.000
P55 H231 C23 H232 107.900 3.000
P55 H231 C23 C24 109.470 3.000
P55 H232 C23 C24 109.470 3.000
P55 C23 C24 H243 109.470 3.000
P55 C23 C24 H242 109.470 3.000
P55 C23 C24 H241 109.470 3.000
P55 H243 C24 H242 109.470 3.000
P55 H243 C24 H241 109.470 3.000
P55 H242 C24 H241 109.470 3.000
P55 N20 C19 H191 109.470 3.000
P55 N20 C19 H192 109.470 3.000
P55 N20 C19 C18 109.470 3.000
P55 H191 C19 H192 107.900 3.000
P55 H191 C19 C18 109.470 3.000
P55 H192 C19 C18 109.470 3.000
P55 C19 C18 H182 109.470 3.000
P55 C19 C18 H181 109.470 3.000
P55 C19 C18 N17 105.000 3.000
P55 H182 C18 H181 107.900 3.000
P55 H182 C18 N17 109.470 3.000
P55 H181 C18 N17 109.470 3.000
P55 C07 N08 C09 120.000 3.000
P55 N08 C09 N05 120.000 3.000
P55 N08 C09 N10 120.000 3.000
P55 N05 C09 N10 120.000 3.000
P55 C09 N05 N01 120.000 3.000
P55 C09 N05 C04 120.000 3.000
P55 N01 N05 C04 120.000 3.000
P55 N05 N01 C02 108.000 3.000
P55 C09 N10 HN10 120.000 3.000
P55 C09 N10 C11 120.000 3.000
P55 HN10 N10 C11 120.000 3.000
P55 N10 C11 C16 120.000 3.000
P55 N10 C11 C12 120.000 3.000
P55 C16 C11 C12 120.000 3.000
P55 C11 C16 H16 120.000 3.000
P55 C11 C16 C15 120.000 3.000
P55 H16 C16 C15 120.000 3.000
P55 C16 C15 H15 120.000 3.000
P55 C16 C15 C14 120.000 3.000
P55 H15 C15 C14 120.000 3.000
P55 C15 C14 H14 120.000 3.000
P55 C15 C14 C13 120.000 3.000
P55 H14 C14 C13 120.000 3.000
P55 C14 C13 H13 120.000 3.000
P55 C14 C13 C12 120.000 3.000
P55 H13 C13 C12 120.000 3.000
P55 C13 C12 H12 120.000 3.000
P55 C13 C12 C11 120.000 3.000
P55 H12 C12 C11 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
P55 var_1 N26 C25 C03 C04 4.044 20.000 1
P55 CONST_1 C25 C03 C02 N01 180.000 0.000 0
P55 CONST_2 C25 C03 C04 N06 0.000 0.000 0
P55 CONST_3 C03 C04 N05 C09 180.000 0.000 0
P55 CONST_4 C03 C04 N06 C07 180.000 0.000 0
P55 CONST_5 C04 N06 C07 N08 0.000 0.000 0
P55 var_2 N06 C07 N17 C22 -1.597 20.000 1
P55 var_3 C07 N17 C18 C19 120.000 20.000 1
P55 var_4 C07 N17 C22 C21 -120.000 20.000 1
P55 var_5 N17 C22 C21 N20 -60.000 20.000 3
P55 var_6 C22 C21 N20 C19 60.000 20.000 1
P55 var_7 C21 N20 C23 C24 65.632 20.000 1
P55 var_8 N20 C23 C24 H241 -59.962 20.000 3
P55 var_9 C21 N20 C19 C18 -60.000 20.000 1
P55 var_10 N20 C19 C18 N17 60.000 20.000 3
P55 CONST_6 N06 C07 N08 C09 0.000 0.000 0
P55 CONST_7 C07 N08 C09 N10 180.000 0.000 0
P55 CONST_8 N08 C09 N05 N01 180.000 0.000 0
P55 CONST_9 C09 N05 N01 C02 180.000 0.000 0
P55 CONST_10 N05 N01 C02 C03 0.000 0.000 0
P55 var_11 N08 C09 N10 C11 -5.701 20.000 1
P55 var_12 C09 N10 C11 C16 -35.296 20.000 1
P55 CONST_11 N10 C11 C12 C13 180.000 0.000 0
P55 CONST_12 N10 C11 C16 C15 180.000 0.000 0
P55 CONST_13 C11 C16 C15 C14 0.000 0.000 0
P55 CONST_14 C16 C15 C14 C13 0.000 0.000 0
P55 CONST_15 C15 C14 C13 C12 0.000 0.000 0
P55 CONST_16 C14 C13 C12 C11 0.000 0.000 0
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
P55 chir_01 N20 C19 C21 C23 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
P55 plan-1 N01 0.020
P55 plan-1 C02 0.020
P55 plan-1 N05 0.020
P55 plan-1 C03 0.020
P55 plan-1 H02 0.020
P55 plan-1 C04 0.020
P55 plan-1 C25 0.020
P55 plan-1 N06 0.020
P55 plan-1 C07 0.020
P55 plan-1 N08 0.020
P55 plan-1 C09 0.020
P55 plan-1 N17 0.020
P55 plan-1 N10 0.020
P55 plan-1 HN10 0.020
P55 plan-2 N10 0.020
P55 plan-2 C09 0.020
P55 plan-2 C11 0.020
P55 plan-2 HN10 0.020
P55 plan-3 C11 0.020
P55 plan-3 N10 0.020
P55 plan-3 C12 0.020
P55 plan-3 C16 0.020
P55 plan-3 C13 0.020
P55 plan-3 C14 0.020
P55 plan-3 C15 0.020
P55 plan-3 H12 0.020
P55 plan-3 H13 0.020
P55 plan-3 H14 0.020
P55 plan-3 H15 0.020
P55 plan-3 H16 0.020
P55 plan-3 HN10 0.020
P55 plan-4 N17 0.020
P55 plan-4 C07 0.020
P55 plan-4 C18 0.020
P55 plan-4 C22 0.020
# ------------------------------------------------------
|
