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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
SPB SPB '4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC' non-polymer 41 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPB
#
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
SPB O23 O OC -0.500 0.000 0.000 0.000
SPB C20 C C 0.000 -1.209 -0.130 -0.293
SPB O21 O OC -0.500 -1.536 -0.551 -1.425
SPB C19 C CH2 0.000 -2.271 0.219 0.717
SPB H191 H H 0.000 -2.177 1.271 0.994
SPB H192 H H 0.000 -2.146 -0.403 1.606
SPB C18 C CH2 0.000 -3.653 -0.028 0.111
SPB H181 H H 0.000 -3.745 -1.080 -0.167
SPB H182 H H 0.000 -3.776 0.594 -0.778
SPB C17 C CH2 0.000 -4.732 0.326 1.136
SPB H171 H H 0.000 -4.638 1.378 1.413
SPB H172 H H 0.000 -4.606 -0.296 2.025
SPB C16 C C 0.000 -6.093 0.081 0.539
SPB O22 O O 0.000 -6.192 -0.335 -0.596
SPB N15 N NH1 0.000 -7.201 0.327 1.266
SPB H15N H H 0.000 -7.120 0.595 2.236
SPB C12 C CR6 0.000 -8.464 0.210 0.676
SPB C11 C CR16 0.000 -9.544 -0.227 1.433
SPB H11C H H 0.000 -9.407 -0.476 2.478
SPB C10 C CR16 0.000 -10.789 -0.343 0.856
SPB H10C H H 0.000 -11.631 -0.685 1.446
SPB C13 C CR16 0.000 -8.636 0.538 -0.665
SPB H13C H H 0.000 -7.793 0.887 -1.249
SPB C14 C CR16 0.000 -9.876 0.419 -1.251
SPB H14C H H 0.000 -10.007 0.666 -2.297
SPB C9 C CR6 0.000 -10.965 -0.020 -0.493
SPB C8 C C1 0.000 -12.296 -0.142 -1.115
SPB HC8 H H 0.000 -13.134 -0.481 -0.531
SPB C7 C C1 0.000 -12.462 0.168 -2.410
SPB HC7 H H 0.000 -11.624 0.507 -2.995
SPB C6 C CR6 0.000 -13.793 0.045 -3.031
SPB C1 C CR16 0.000 -13.971 0.368 -4.379
SPB HC1 H H 0.000 -13.131 0.710 -4.971
SPB C5 C CR16 0.000 -14.882 -0.400 -2.278
SPB HC5 H H 0.000 -14.750 -0.660 -1.235
SPB C4 C CR16 0.000 -16.125 -0.507 -2.865
SPB HC4 H H 0.000 -16.971 -0.844 -2.279
SPB C3 C CR16 0.000 -16.293 -0.186 -4.200
SPB HC3 H H 0.000 -17.271 -0.276 -4.657
SPB C2 C CR16 0.000 -15.219 0.250 -4.955
SPB HC2 H H 0.000 -15.358 0.500 -6.000
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
SPB O23 n/a C20 START
SPB C20 O23 C19 .
SPB O21 C20 . .
SPB C19 C20 C18 .
SPB H191 C19 . .
SPB H192 C19 . .
SPB C18 C19 C17 .
SPB H181 C18 . .
SPB H182 C18 . .
SPB C17 C18 C16 .
SPB H171 C17 . .
SPB H172 C17 . .
SPB C16 C17 N15 .
SPB O22 C16 . .
SPB N15 C16 C12 .
SPB H15N N15 . .
SPB C12 N15 C13 .
SPB C11 C12 C10 .
SPB H11C C11 . .
SPB C10 C11 H10C .
SPB H10C C10 . .
SPB C13 C12 C14 .
SPB H13C C13 . .
SPB C14 C13 C9 .
SPB H14C C14 . .
SPB C9 C14 C8 .
SPB C8 C9 C7 .
SPB HC8 C8 . .
SPB C7 C8 C6 .
SPB HC7 C7 . .
SPB C6 C7 C5 .
SPB C1 C6 HC1 .
SPB HC1 C1 . .
SPB C5 C6 C4 .
SPB HC5 C5 . .
SPB C4 C5 C3 .
SPB HC4 C4 . .
SPB C3 C4 C2 .
SPB HC3 C3 . .
SPB C2 C3 HC2 .
SPB HC2 C2 . END
SPB C1 C2 . ADD
SPB C9 C10 . 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
SPB C1 C2 double 1.390 0.020
SPB C1 C6 single 1.390 0.020
SPB HC1 C1 single 1.083 0.020
SPB C2 C3 single 1.390 0.020
SPB HC2 C2 single 1.083 0.020
SPB C3 C4 double 1.390 0.020
SPB HC3 C3 single 1.083 0.020
SPB C4 C5 single 1.390 0.020
SPB HC4 C4 single 1.083 0.020
SPB C5 C6 double 1.390 0.020
SPB HC5 C5 single 1.083 0.020
SPB C6 C7 single 1.480 0.020
SPB C7 C8 double 1.330 0.020
SPB HC7 C7 single 1.077 0.020
SPB C8 C9 single 1.480 0.020
SPB HC8 C8 single 1.077 0.020
SPB C9 C10 double 1.390 0.020
SPB C9 C14 single 1.390 0.020
SPB C10 C11 single 1.390 0.020
SPB H10C C10 single 1.083 0.020
SPB C11 C12 double 1.390 0.020
SPB H11C C11 single 1.083 0.020
SPB C13 C12 single 1.390 0.020
SPB C12 N15 single 1.350 0.020
SPB C14 C13 double 1.390 0.020
SPB H13C C13 single 1.083 0.020
SPB H14C C14 single 1.083 0.020
SPB N15 C16 single 1.330 0.020
SPB H15N N15 single 1.010 0.020
SPB C16 C17 single 1.510 0.020
SPB O22 C16 double 1.220 0.020
SPB C17 C18 single 1.524 0.020
SPB H171 C17 single 1.092 0.020
SPB H172 C17 single 1.092 0.020
SPB C18 C19 single 1.524 0.020
SPB H181 C18 single 1.092 0.020
SPB H182 C18 single 1.092 0.020
SPB C19 C20 single 1.510 0.020
SPB H191 C19 single 1.092 0.020
SPB H192 C19 single 1.092 0.020
SPB O21 C20 deloc 1.250 0.020
SPB C20 O23 deloc 1.250 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
SPB O23 C20 O21 123.000 3.000
SPB O23 C20 C19 118.500 3.000
SPB O21 C20 C19 118.500 3.000
SPB C20 C19 H191 109.470 3.000
SPB C20 C19 H192 109.470 3.000
SPB C20 C19 C18 109.470 3.000
SPB H191 C19 H192 107.900 3.000
SPB H191 C19 C18 109.470 3.000
SPB H192 C19 C18 109.470 3.000
SPB C19 C18 H181 109.470 3.000
SPB C19 C18 H182 109.470 3.000
SPB C19 C18 C17 111.000 3.000
SPB H181 C18 H182 107.900 3.000
SPB H181 C18 C17 109.470 3.000
SPB H182 C18 C17 109.470 3.000
SPB C18 C17 H171 109.470 3.000
SPB C18 C17 H172 109.470 3.000
SPB C18 C17 C16 109.470 3.000
SPB H171 C17 H172 107.900 3.000
SPB H171 C17 C16 109.470 3.000
SPB H172 C17 C16 109.470 3.000
SPB C17 C16 O22 120.500 3.000
SPB C17 C16 N15 116.500 3.000
SPB O22 C16 N15 123.000 3.000
SPB C16 N15 H15N 120.000 3.000
SPB C16 N15 C12 120.000 3.000
SPB H15N N15 C12 120.000 3.000
SPB N15 C12 C11 120.000 3.000
SPB N15 C12 C13 120.000 3.000
SPB C11 C12 C13 120.000 3.000
SPB C12 C11 H11C 120.000 3.000
SPB C12 C11 C10 120.000 3.000
SPB H11C C11 C10 120.000 3.000
SPB C11 C10 H10C 120.000 3.000
SPB C11 C10 C9 120.000 3.000
SPB H10C C10 C9 120.000 3.000
SPB C12 C13 H13C 120.000 3.000
SPB C12 C13 C14 120.000 3.000
SPB H13C C13 C14 120.000 3.000
SPB C13 C14 H14C 120.000 3.000
SPB C13 C14 C9 120.000 3.000
SPB H14C C14 C9 120.000 3.000
SPB C14 C9 C8 120.000 3.000
SPB C14 C9 C10 120.000 3.000
SPB C8 C9 C10 120.000 3.000
SPB C9 C8 HC8 120.000 3.000
SPB C9 C8 C7 120.000 3.000
SPB HC8 C8 C7 120.000 3.000
SPB C8 C7 HC7 120.000 3.000
SPB C8 C7 C6 120.000 3.000
SPB HC7 C7 C6 120.000 3.000
SPB C7 C6 C1 120.000 3.000
SPB C7 C6 C5 120.000 3.000
SPB C1 C6 C5 120.000 3.000
SPB C6 C1 HC1 120.000 3.000
SPB C6 C1 C2 120.000 3.000
SPB HC1 C1 C2 120.000 3.000
SPB C6 C5 HC5 120.000 3.000
SPB C6 C5 C4 120.000 3.000
SPB HC5 C5 C4 120.000 3.000
SPB C5 C4 HC4 120.000 3.000
SPB C5 C4 C3 120.000 3.000
SPB HC4 C4 C3 120.000 3.000
SPB C4 C3 HC3 120.000 3.000
SPB C4 C3 C2 120.000 3.000
SPB HC3 C3 C2 120.000 3.000
SPB C3 C2 HC2 120.000 3.000
SPB C3 C2 C1 120.000 3.000
SPB HC2 C2 C1 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
SPB var_1 O23 C20 C19 C18 179.953 20.000 3
SPB var_2 C20 C19 C18 C17 179.987 20.000 3
SPB var_3 C19 C18 C17 C16 -179.946 20.000 3
SPB var_4 C18 C17 C16 N15 -179.924 20.000 3
SPB CONST_1 C17 C16 N15 C12 180.000 0.000 0
SPB var_5 C16 N15 C12 C13 -33.761 20.000 1
SPB CONST_2 N15 C12 C11 C10 180.000 0.000 0
SPB CONST_3 C12 C11 C10 C9 0.000 0.000 0
SPB CONST_4 N15 C12 C13 C14 180.000 0.000 0
SPB CONST_5 C12 C13 C14 C9 0.000 0.000 0
SPB CONST_6 C13 C14 C9 C8 180.000 0.000 0
SPB CONST_7 C14 C9 C10 C11 0.000 0.000 0
SPB var_6 C14 C9 C8 C7 -0.048 20.000 1
SPB CONST_8 C9 C8 C7 C6 -179.987 0.000 0
SPB var_7 C8 C7 C6 C5 -0.305 20.000 1
SPB CONST_9 C7 C6 C1 C2 180.000 0.000 0
SPB CONST_10 C6 C1 C2 C3 0.000 0.000 0
SPB CONST_11 C7 C6 C5 C4 180.000 0.000 0
SPB CONST_12 C6 C5 C4 C3 0.000 0.000 0
SPB CONST_13 C5 C4 C3 C2 0.000 0.000 0
SPB CONST_14 C4 C3 C2 C1 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
SPB plan-1 C1 0.020
SPB plan-1 C2 0.020
SPB plan-1 C6 0.020
SPB plan-1 HC1 0.020
SPB plan-1 C3 0.020
SPB plan-1 C4 0.020
SPB plan-1 C5 0.020
SPB plan-1 HC2 0.020
SPB plan-1 HC3 0.020
SPB plan-1 HC4 0.020
SPB plan-1 HC5 0.020
SPB plan-1 C7 0.020
SPB plan-1 HC7 0.020
SPB plan-2 C7 0.020
SPB plan-2 C6 0.020
SPB plan-2 C8 0.020
SPB plan-2 HC7 0.020
SPB plan-2 C9 0.020
SPB plan-2 HC8 0.020
SPB plan-3 C9 0.020
SPB plan-3 C8 0.020
SPB plan-3 C10 0.020
SPB plan-3 C14 0.020
SPB plan-3 C11 0.020
SPB plan-3 C12 0.020
SPB plan-3 C13 0.020
SPB plan-3 H10C 0.020
SPB plan-3 H11C 0.020
SPB plan-3 N15 0.020
SPB plan-3 H13C 0.020
SPB plan-3 H14C 0.020
SPB plan-3 HC8 0.020
SPB plan-3 H15N 0.020
SPB plan-4 N15 0.020
SPB plan-4 C12 0.020
SPB plan-4 C16 0.020
SPB plan-4 H15N 0.020
SPB plan-5 C16 0.020
SPB plan-5 N15 0.020
SPB plan-5 C17 0.020
SPB plan-5 O22 0.020
SPB plan-5 H15N 0.020
SPB plan-6 C20 0.020
SPB plan-6 C19 0.020
SPB plan-6 O21 0.020
SPB plan-6 O23 0.020
# ------------------------------------------------------
|
