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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
SBR SBR '(R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)' non-polymer 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SBR
#
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
SBR O15 O OS 0.000 0.000 0.000 0.000
SBR S13 S ST 0.000 -1.020 0.800 0.579
SBR O14 O OS 0.000 -1.420 0.764 1.943
SBR NP6 N NH2 0.000 -0.583 2.370 0.280
SBR HN62 H H 0.000 -1.131 2.954 -0.350
SBR HN61 H H 0.000 0.240 2.777 0.722
SBR C10 C CR6 0.000 -2.477 0.472 -0.356
SBR C09 C CR16 0.000 -2.371 -0.020 -1.644
SBR HC9 H H 0.000 -1.393 -0.201 -2.075
SBR C08 C CR16 0.000 -3.507 -0.282 -2.382
SBR HC8 H H 0.000 -3.423 -0.668 -3.390
SBR C11 C CR16 0.000 -3.721 0.705 0.201
SBR H11 H H 0.000 -3.797 1.085 1.212
SBR C12 C CR16 0.000 -4.864 0.455 -0.528
SBR H12 H H 0.000 -5.838 0.647 -0.094
SBR C07 C CR6 0.000 -4.766 -0.047 -1.826
SBR C05 C C 0.000 -5.987 -0.324 -2.610
SBR O06 O O 0.000 -5.897 -0.756 -3.743
SBR N04 N NH1 0.000 -7.200 -0.096 -2.070
SBR HN4 H H 0.000 -7.274 0.264 -1.129
SBR C03 C CH2 0.000 -8.411 -0.371 -2.847
SBR HC31 H H 0.000 -8.436 -1.427 -3.121
SBR HC32 H H 0.000 -8.407 0.239 -3.754
SBR C02 C CH1 0.000 -9.644 -0.030 -2.009
SBR HC2 H H 0.000 -9.648 -0.643 -1.097
SBR C26 C CH3 0.000 -9.607 1.451 -1.628
SBR H263 H H 0.000 -10.460 1.689 -1.046
SBR H262 H H 0.000 -8.731 1.650 -1.066
SBR H261 H H 0.000 -9.604 2.043 -2.506
SBR C01 C CH2 0.000 -10.908 -0.317 -2.820
SBR HC11 H H 0.000 -10.933 -1.374 -3.093
SBR HC12 H H 0.000 -10.903 0.291 -3.727
SBR N17 N NR5 0.000 -12.090 0.010 -2.018
SBR C20 C CR56 0.000 -12.748 -0.868 -1.188
SBR C25 C CR56 0.000 -13.818 -0.164 -0.605
SBR C19 C CR15 0.000 -13.755 1.193 -1.151
SBR H19 H H 0.000 -14.428 2.011 -0.925
SBR C18 C CR15 0.000 -12.704 1.232 -1.986
SBR H18 H H 0.000 -12.390 2.101 -2.550
SBR C24 C CR16 0.000 -14.668 -0.809 0.295
SBR H24 H H 0.000 -15.495 -0.271 0.742
SBR C23 C CR16 0.000 -14.454 -2.120 0.609
SBR H23 H H 0.000 -15.114 -2.620 1.309
SBR C22 C CR16 0.000 -13.398 -2.818 0.040
SBR H22 H H 0.000 -13.242 -3.859 0.298
SBR C21 C CR16 0.000 -12.547 -2.201 -0.851
SBR H21 H H 0.000 -11.724 -2.753 -1.287
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
SBR O15 n/a S13 START
SBR S13 O15 C10 .
SBR O14 S13 . .
SBR NP6 S13 HN61 .
SBR HN62 NP6 . .
SBR HN61 NP6 . .
SBR C10 S13 C11 .
SBR C09 C10 C08 .
SBR HC9 C09 . .
SBR C08 C09 HC8 .
SBR HC8 C08 . .
SBR C11 C10 C12 .
SBR H11 C11 . .
SBR C12 C11 C07 .
SBR H12 C12 . .
SBR C07 C12 C05 .
SBR C05 C07 N04 .
SBR O06 C05 . .
SBR N04 C05 C03 .
SBR HN4 N04 . .
SBR C03 N04 C02 .
SBR HC31 C03 . .
SBR HC32 C03 . .
SBR C02 C03 C01 .
SBR HC2 C02 . .
SBR C26 C02 H261 .
SBR H263 C26 . .
SBR H262 C26 . .
SBR H261 C26 . .
SBR C01 C02 N17 .
SBR HC11 C01 . .
SBR HC12 C01 . .
SBR N17 C01 C20 .
SBR C20 N17 C25 .
SBR C25 C20 C24 .
SBR C19 C25 C18 .
SBR H19 C19 . .
SBR C18 C19 H18 .
SBR H18 C18 . .
SBR C24 C25 C23 .
SBR H24 C24 . .
SBR C23 C24 C22 .
SBR H23 C23 . .
SBR C22 C23 C21 .
SBR H22 C22 . .
SBR C21 C22 H21 .
SBR H21 C21 . END
SBR C07 C08 . ADD
SBR N17 C18 . ADD
SBR C20 C21 . 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
SBR C01 C02 single 1.524 0.020
SBR N17 C01 single 1.462 0.020
SBR HC11 C01 single 1.092 0.020
SBR HC12 C01 single 1.092 0.020
SBR C02 C03 single 1.524 0.020
SBR C26 C02 single 1.524 0.020
SBR HC2 C02 single 1.099 0.020
SBR C03 N04 single 1.450 0.020
SBR HC31 C03 single 1.092 0.020
SBR HC32 C03 single 1.092 0.020
SBR N04 C05 single 1.330 0.020
SBR HN4 N04 single 1.010 0.020
SBR O06 C05 double 1.220 0.020
SBR C05 C07 single 1.500 0.020
SBR C07 C08 double 1.390 0.020
SBR C07 C12 single 1.390 0.020
SBR C08 C09 single 1.390 0.020
SBR HC8 C08 single 1.083 0.020
SBR C09 C10 double 1.390 0.020
SBR HC9 C09 single 1.083 0.020
SBR C11 C10 single 1.390 0.020
SBR C10 S13 single 1.595 0.020
SBR C12 C11 double 1.390 0.020
SBR H11 C11 single 1.083 0.020
SBR H12 C12 single 1.083 0.020
SBR O14 S13 double 1.436 0.020
SBR S13 O15 double 1.436 0.020
SBR NP6 S13 single 1.600 0.020
SBR HN61 NP6 single 1.010 0.020
SBR HN62 NP6 single 1.010 0.020
SBR N17 C18 single 1.337 0.020
SBR C20 N17 single 1.337 0.020
SBR C18 C19 double 1.380 0.020
SBR H18 C18 single 1.083 0.020
SBR C19 C25 single 1.440 0.020
SBR H19 C19 single 1.083 0.020
SBR C20 C21 double 1.390 0.020
SBR C25 C20 single 1.490 0.020
SBR C21 C22 single 1.390 0.020
SBR H21 C21 single 1.083 0.020
SBR C22 C23 double 1.390 0.020
SBR H22 C22 single 1.083 0.020
SBR C23 C24 single 1.390 0.020
SBR H23 C23 single 1.083 0.020
SBR C24 C25 double 1.390 0.020
SBR H24 C24 single 1.083 0.020
SBR H261 C26 single 1.059 0.020
SBR H262 C26 single 1.059 0.020
SBR H263 C26 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
SBR O15 S13 O14 109.500 3.000
SBR O15 S13 NP6 109.500 3.000
SBR O15 S13 C10 109.500 3.000
SBR O14 S13 NP6 109.500 3.000
SBR O14 S13 C10 109.500 3.000
SBR NP6 S13 C10 109.500 3.000
SBR S13 NP6 HN62 120.000 3.000
SBR S13 NP6 HN61 120.000 3.000
SBR HN62 NP6 HN61 120.000 3.000
SBR S13 C10 C09 120.000 3.000
SBR S13 C10 C11 120.000 3.000
SBR C09 C10 C11 120.000 3.000
SBR C10 C09 HC9 120.000 3.000
SBR C10 C09 C08 120.000 3.000
SBR HC9 C09 C08 120.000 3.000
SBR C09 C08 HC8 120.000 3.000
SBR C09 C08 C07 120.000 3.000
SBR HC8 C08 C07 120.000 3.000
SBR C10 C11 H11 120.000 3.000
SBR C10 C11 C12 120.000 3.000
SBR H11 C11 C12 120.000 3.000
SBR C11 C12 H12 120.000 3.000
SBR C11 C12 C07 120.000 3.000
SBR H12 C12 C07 120.000 3.000
SBR C12 C07 C05 120.000 3.000
SBR C12 C07 C08 120.000 3.000
SBR C05 C07 C08 120.000 3.000
SBR C07 C05 O06 120.500 3.000
SBR C07 C05 N04 120.000 3.000
SBR O06 C05 N04 123.000 3.000
SBR C05 N04 HN4 120.000 3.000
SBR C05 N04 C03 121.500 3.000
SBR HN4 N04 C03 118.500 3.000
SBR N04 C03 HC31 109.470 3.000
SBR N04 C03 HC32 109.470 3.000
SBR N04 C03 C02 110.000 3.000
SBR HC31 C03 HC32 107.900 3.000
SBR HC31 C03 C02 109.470 3.000
SBR HC32 C03 C02 109.470 3.000
SBR C03 C02 HC2 108.340 3.000
SBR C03 C02 C26 111.000 3.000
SBR C03 C02 C01 109.470 3.000
SBR HC2 C02 C26 108.340 3.000
SBR HC2 C02 C01 108.340 3.000
SBR C26 C02 C01 111.000 3.000
SBR C02 C26 H263 109.470 3.000
SBR C02 C26 H262 109.470 3.000
SBR C02 C26 H261 109.470 3.000
SBR H263 C26 H262 109.470 3.000
SBR H263 C26 H261 109.470 3.000
SBR H262 C26 H261 109.470 3.000
SBR C02 C01 HC11 109.470 3.000
SBR C02 C01 HC12 109.470 3.000
SBR C02 C01 N17 109.500 3.000
SBR HC11 C01 HC12 107.900 3.000
SBR HC11 C01 N17 109.500 3.000
SBR HC12 C01 N17 109.500 3.000
SBR C01 N17 C20 126.000 3.000
SBR C01 N17 C18 126.000 3.000
SBR C20 N17 C18 108.000 3.000
SBR N17 C20 C25 108.000 3.000
SBR N17 C20 C21 132.000 3.000
SBR C25 C20 C21 120.000 3.000
SBR C20 C25 C19 120.000 3.000
SBR C20 C25 C24 120.000 3.000
SBR C19 C25 C24 126.000 3.000
SBR C25 C19 H19 108.000 3.000
SBR C25 C19 C18 108.000 3.000
SBR H19 C19 C18 126.000 3.000
SBR C19 C18 H18 126.000 3.000
SBR C19 C18 N17 108.000 3.000
SBR H18 C18 N17 126.000 3.000
SBR C25 C24 H24 120.000 3.000
SBR C25 C24 C23 120.000 3.000
SBR H24 C24 C23 120.000 3.000
SBR C24 C23 H23 120.000 3.000
SBR C24 C23 C22 120.000 3.000
SBR H23 C23 C22 120.000 3.000
SBR C23 C22 H22 120.000 3.000
SBR C23 C22 C21 120.000 3.000
SBR H22 C22 C21 120.000 3.000
SBR C22 C21 H21 120.000 3.000
SBR C22 C21 C20 120.000 3.000
SBR H21 C21 C20 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
SBR var_1 O15 S13 NP6 HN61 -67.417 20.000 1
SBR var_2 O15 S13 C10 C11 157.362 20.000 1
SBR CONST_1 S13 C10 C09 C08 180.000 0.000 0
SBR CONST_2 C10 C09 C08 C07 0.000 0.000 0
SBR CONST_3 S13 C10 C11 C12 180.000 0.000 0
SBR CONST_4 C10 C11 C12 C07 0.000 0.000 0
SBR CONST_5 C11 C12 C07 C05 180.000 0.000 0
SBR CONST_6 C12 C07 C08 C09 0.000 0.000 0
SBR var_3 C12 C07 C05 N04 -0.262 20.000 1
SBR CONST_7 C07 C05 N04 C03 180.000 0.000 0
SBR var_4 C05 N04 C03 C02 179.937 20.000 3
SBR var_5 N04 C03 C02 C01 -179.998 20.000 3
SBR var_6 C03 C02 C26 H261 60.021 20.000 3
SBR var_7 C03 C02 C01 N17 -179.939 20.000 3
SBR var_8 C02 C01 N17 C20 -90.270 20.000 1
SBR CONST_8 C01 N17 C18 C19 180.000 0.000 0
SBR CONST_9 C01 N17 C20 C25 180.000 0.000 0
SBR CONST_10 N17 C20 C21 C22 180.000 0.000 0
SBR CONST_11 N17 C20 C25 C24 180.000 0.000 0
SBR CONST_12 C20 C25 C19 C18 0.000 0.000 0
SBR CONST_13 C25 C19 C18 N17 0.000 0.000 0
SBR CONST_14 C20 C25 C24 C23 0.000 0.000 0
SBR CONST_15 C25 C24 C23 C22 0.000 0.000 0
SBR CONST_16 C24 C23 C22 C21 0.000 0.000 0
SBR CONST_17 C23 C22 C21 C20 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
SBR chir_01 C02 C01 C03 C26 negativ
SBR chir_02 S13 C10 O14 O15 negativ
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
SBR plan-1 N04 0.020
SBR plan-1 C03 0.020
SBR plan-1 C05 0.020
SBR plan-1 HN4 0.020
SBR plan-2 C05 0.020
SBR plan-2 N04 0.020
SBR plan-2 O06 0.020
SBR plan-2 C07 0.020
SBR plan-2 HN4 0.020
SBR plan-3 C07 0.020
SBR plan-3 C05 0.020
SBR plan-3 C08 0.020
SBR plan-3 C12 0.020
SBR plan-3 C09 0.020
SBR plan-3 C10 0.020
SBR plan-3 C11 0.020
SBR plan-3 HC8 0.020
SBR plan-3 HC9 0.020
SBR plan-3 S13 0.020
SBR plan-3 H11 0.020
SBR plan-3 H12 0.020
SBR plan-4 NP6 0.020
SBR plan-4 S13 0.020
SBR plan-4 HN61 0.020
SBR plan-4 HN62 0.020
SBR plan-5 N17 0.020
SBR plan-5 C01 0.020
SBR plan-5 C18 0.020
SBR plan-5 C20 0.020
SBR plan-5 C19 0.020
SBR plan-5 H18 0.020
SBR plan-5 C25 0.020
SBR plan-5 H19 0.020
SBR plan-5 C21 0.020
SBR plan-5 C22 0.020
SBR plan-5 C23 0.020
SBR plan-5 C24 0.020
SBR plan-5 H21 0.020
SBR plan-5 H22 0.020
SBR plan-5 H23 0.020
SBR plan-5 H24 0.020
# ------------------------------------------------------
|
