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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
235 235 '"(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(' non-polymer 56 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_235
#
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
235 O13 O OC -0.500 0.000 0.000 0.000
235 C2 C C 0.000 -1.080 -0.630 0.030
235 O14 O OC -0.500 -1.089 -1.867 -0.158
235 C1 C CH1 0.000 -2.372 0.101 0.293
235 H1 H H 0.000 -2.529 0.859 -0.487
235 C3 C CR6 0.000 -2.304 0.772 1.640
235 C4 C CR16 0.000 -2.117 0.014 2.781
235 H4 H H 0.000 -2.019 -1.062 2.707
235 C5 C CR16 0.000 -2.055 0.631 4.018
235 H5 H H 0.000 -1.910 0.037 4.912
235 C6 C CR16 0.000 -2.180 2.004 4.112
235 H6 H H 0.000 -2.125 2.487 5.080
235 C7 C CR6 0.000 -2.373 2.761 2.972
235 C9 C CH2 0.000 -2.515 4.257 3.075
235 H91 H H 0.000 -2.134 4.722 2.164
235 H92 H H 0.000 -1.944 4.618 3.933
235 N10 N NH2 0.000 -3.932 4.604 3.248
235 H102 H H 0.000 -4.637 3.877 3.280
235 H101 H H 0.000 -4.215 5.573 3.337
235 C8 C CR16 0.000 -2.435 2.145 1.735
235 H8 H H 0.000 -2.587 2.738 0.842
235 C15 C CH2 0.000 -3.534 -0.895 0.276
235 H151 H H 0.000 -4.416 -0.432 0.723
235 H152 H H 0.000 -3.260 -1.782 0.851
235 P24 P P 0.000 -3.901 -1.373 -1.444
235 O25 O O 0.000 -4.035 -0.156 -2.276
235 O26 O OH1 0.000 -2.703 -2.284 -2.015
235 HO26 H H 0.000 -2.537 -3.158 -1.636
235 C27 C CH1 0.000 -5.459 -2.317 -1.493
235 H27 H H 0.000 -6.214 -1.810 -0.877
235 C28 C CH1 0.000 -5.219 -3.727 -0.948
235 H28 H H 0.000 -4.395 -4.198 -1.501
235 C29 C CH3 0.000 -6.489 -4.562 -1.117
235 H293 H H 0.000 -6.333 -5.530 -0.716
235 H292 H H 0.000 -7.291 -4.095 -0.606
235 H291 H H 0.000 -6.726 -4.642 -2.147
235 C30 C CH3 0.000 -4.856 -3.645 0.536
235 H303 H H 0.000 -4.841 -4.619 0.951
235 H302 H H 0.000 -3.899 -3.202 0.642
235 H301 H H 0.000 -5.575 -3.056 1.045
235 N31 N NH1 0.000 -5.935 -2.403 -2.876
235 HN31 H H 0.000 -5.317 -2.733 -3.603
235 S32 S ST 0.000 -7.487 -1.960 -3.246
235 O33 O OS 0.000 -8.326 -2.607 -2.298
235 O32 O OS 0.000 -7.628 -2.127 -4.651
235 C34 C CR6 0.000 -7.626 -0.232 -2.934
235 C35 C CR16 0.000 -7.345 0.677 -3.939
235 H35 H H 0.000 -7.040 0.326 -4.917
235 C39 C CR16 0.000 -8.016 0.217 -1.686
235 H39 H H 0.000 -8.238 -0.494 -0.900
235 C38 C CR16 0.000 -8.123 1.573 -1.441
235 H38 H H 0.000 -8.428 1.924 -0.463
235 C37 C CR16 0.000 -7.842 2.481 -2.445
235 H37 H H 0.000 -7.927 3.544 -2.254
235 C36 C CR16 0.000 -7.454 2.033 -3.694
235 H36 H H 0.000 -7.235 2.744 -4.480
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
235 O13 n/a C2 START
235 C2 O13 C1 .
235 O14 C2 . .
235 C1 C2 C15 .
235 H1 C1 . .
235 C3 C1 C4 .
235 C4 C3 C5 .
235 H4 C4 . .
235 C5 C4 C6 .
235 H5 C5 . .
235 C6 C5 C7 .
235 H6 C6 . .
235 C7 C6 C8 .
235 C9 C7 N10 .
235 H91 C9 . .
235 H92 C9 . .
235 N10 C9 H101 .
235 H102 N10 . .
235 H101 N10 . .
235 C8 C7 H8 .
235 H8 C8 . .
235 C15 C1 P24 .
235 H151 C15 . .
235 H152 C15 . .
235 P24 C15 C27 .
235 O25 P24 . .
235 O26 P24 HO26 .
235 HO26 O26 . .
235 C27 P24 N31 .
235 H27 C27 . .
235 C28 C27 C30 .
235 H28 C28 . .
235 C29 C28 H291 .
235 H293 C29 . .
235 H292 C29 . .
235 H291 C29 . .
235 C30 C28 H301 .
235 H303 C30 . .
235 H302 C30 . .
235 H301 C30 . .
235 N31 C27 S32 .
235 HN31 N31 . .
235 S32 N31 C34 .
235 O33 S32 . .
235 O32 S32 . .
235 C34 S32 C39 .
235 C35 C34 H35 .
235 H35 C35 . .
235 C39 C34 C38 .
235 H39 C39 . .
235 C38 C39 C37 .
235 H38 C38 . .
235 C37 C38 C36 .
235 H37 C37 . .
235 C36 C37 H36 .
235 H36 C36 . END
235 C35 C36 . ADD
235 C3 C8 . 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
235 C35 C34 single 1.390 0.020
235 C35 C36 double 1.390 0.020
235 H35 C35 single 1.083 0.020
235 C36 C37 single 1.390 0.020
235 H36 C36 single 1.083 0.020
235 C37 C38 double 1.390 0.020
235 H37 C37 single 1.083 0.020
235 C38 C39 single 1.390 0.020
235 H38 C38 single 1.083 0.020
235 C39 C34 double 1.390 0.020
235 H39 C39 single 1.083 0.020
235 C34 S32 single 1.595 0.020
235 S32 N31 single 1.600 0.020
235 O33 S32 double 1.436 0.020
235 O32 S32 double 1.436 0.020
235 N31 C27 single 1.450 0.020
235 HN31 N31 single 1.010 0.020
235 C28 C27 single 1.524 0.020
235 C27 P24 single 1.815 0.020
235 H27 C27 single 1.099 0.020
235 C30 C28 single 1.524 0.020
235 C29 C28 single 1.524 0.020
235 H28 C28 single 1.099 0.020
235 H301 C30 single 1.059 0.020
235 H302 C30 single 1.059 0.020
235 H303 C30 single 1.059 0.020
235 H291 C29 single 1.059 0.020
235 H292 C29 single 1.059 0.020
235 H293 C29 single 1.059 0.020
235 O25 P24 double 1.480 0.020
235 P24 C15 single 1.812 0.020
235 O26 P24 single 1.610 0.020
235 HO26 O26 single 0.967 0.020
235 C15 C1 single 1.524 0.020
235 H151 C15 single 1.092 0.020
235 H152 C15 single 1.092 0.020
235 C3 C1 single 1.480 0.020
235 C1 C2 single 1.500 0.020
235 H1 C1 single 1.099 0.020
235 O14 C2 deloc 1.250 0.020
235 C2 O13 deloc 1.250 0.020
235 C3 C8 double 1.390 0.020
235 C4 C3 single 1.390 0.020
235 C8 C7 single 1.390 0.020
235 H8 C8 single 1.083 0.020
235 C5 C4 double 1.390 0.020
235 H4 C4 single 1.083 0.020
235 C6 C5 single 1.390 0.020
235 H5 C5 single 1.083 0.020
235 C7 C6 double 1.390 0.020
235 H6 C6 single 1.083 0.020
235 C9 C7 single 1.511 0.020
235 N10 C9 single 1.450 0.020
235 H91 C9 single 1.092 0.020
235 H92 C9 single 1.092 0.020
235 H101 N10 single 1.010 0.020
235 H102 N10 single 1.010 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
235 O13 C2 O14 123.000 3.000
235 O13 C2 C1 118.500 3.000
235 O14 C2 C1 118.500 3.000
235 C2 C1 H1 108.810 3.000
235 C2 C1 C3 109.500 3.000
235 C2 C1 C15 109.470 3.000
235 H1 C1 C3 109.470 3.000
235 H1 C1 C15 108.340 3.000
235 C3 C1 C15 109.470 3.000
235 C1 C3 C4 120.000 3.000
235 C1 C3 C8 120.000 3.000
235 C4 C3 C8 120.000 3.000
235 C3 C4 H4 120.000 3.000
235 C3 C4 C5 120.000 3.000
235 H4 C4 C5 120.000 3.000
235 C4 C5 H5 120.000 3.000
235 C4 C5 C6 120.000 3.000
235 H5 C5 C6 120.000 3.000
235 C5 C6 H6 120.000 3.000
235 C5 C6 C7 120.000 3.000
235 H6 C6 C7 120.000 3.000
235 C6 C7 C9 120.000 3.000
235 C6 C7 C8 120.000 3.000
235 C9 C7 C8 120.000 3.000
235 C7 C9 H91 109.470 3.000
235 C7 C9 H92 109.470 3.000
235 C7 C9 N10 109.500 3.000
235 H91 C9 H92 107.900 3.000
235 H91 C9 N10 109.470 3.000
235 H92 C9 N10 109.470 3.000
235 C9 N10 H102 120.000 3.000
235 C9 N10 H101 120.000 3.000
235 H102 N10 H101 120.000 3.000
235 C7 C8 H8 120.000 3.000
235 C7 C8 C3 120.000 3.000
235 H8 C8 C3 120.000 3.000
235 C1 C15 H151 109.470 3.000
235 C1 C15 H152 109.470 3.000
235 C1 C15 P24 109.500 3.000
235 H151 C15 H152 107.900 3.000
235 H151 C15 P24 109.500 3.000
235 H152 C15 P24 109.500 3.000
235 C15 P24 O25 109.500 3.000
235 C15 P24 O26 109.500 3.000
235 C15 P24 C27 109.500 3.000
235 O25 P24 O26 109.500 3.000
235 O25 P24 C27 109.500 3.000
235 O26 P24 C27 109.500 3.000
235 P24 O26 HO26 120.000 3.000
235 P24 C27 H27 109.500 3.000
235 P24 C27 C28 109.500 3.000
235 P24 C27 N31 109.500 3.000
235 H27 C27 C28 108.340 3.000
235 H27 C27 N31 108.550 3.000
235 C28 C27 N31 110.000 3.000
235 C27 C28 H28 108.340 3.000
235 C27 C28 C29 111.000 3.000
235 C27 C28 C30 111.000 3.000
235 H28 C28 C29 108.340 3.000
235 H28 C28 C30 108.340 3.000
235 C29 C28 C30 111.000 3.000
235 C28 C29 H293 109.470 3.000
235 C28 C29 H292 109.470 3.000
235 C28 C29 H291 109.470 3.000
235 H293 C29 H292 109.470 3.000
235 H293 C29 H291 109.470 3.000
235 H292 C29 H291 109.470 3.000
235 C28 C30 H303 109.470 3.000
235 C28 C30 H302 109.470 3.000
235 C28 C30 H301 109.470 3.000
235 H303 C30 H302 109.470 3.000
235 H303 C30 H301 109.470 3.000
235 H302 C30 H301 109.470 3.000
235 C27 N31 HN31 118.500 3.000
235 C27 N31 S32 120.000 3.000
235 HN31 N31 S32 120.000 3.000
235 N31 S32 O33 109.500 3.000
235 N31 S32 O32 109.500 3.000
235 N31 S32 C34 109.500 3.000
235 O33 S32 O32 109.500 3.000
235 O33 S32 C34 109.500 3.000
235 O32 S32 C34 109.500 3.000
235 S32 C34 C35 120.000 3.000
235 S32 C34 C39 120.000 3.000
235 C35 C34 C39 120.000 3.000
235 C34 C35 H35 120.000 3.000
235 C34 C35 C36 120.000 3.000
235 H35 C35 C36 120.000 3.000
235 C34 C39 H39 120.000 3.000
235 C34 C39 C38 120.000 3.000
235 H39 C39 C38 120.000 3.000
235 C39 C38 H38 120.000 3.000
235 C39 C38 C37 120.000 3.000
235 H38 C38 C37 120.000 3.000
235 C38 C37 H37 120.000 3.000
235 C38 C37 C36 120.000 3.000
235 H37 C37 C36 120.000 3.000
235 C37 C36 H36 120.000 3.000
235 C37 C36 C35 120.000 3.000
235 H36 C36 C35 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
235 var_1 O13 C2 C1 C15 179.981 20.000 3
235 var_2 C2 C1 C3 C4 -60.274 20.000 1
235 CONST_1 C1 C3 C8 C7 180.000 0.000 0
235 CONST_2 C1 C3 C4 C5 180.000 0.000 0
235 CONST_3 C3 C4 C5 C6 0.000 0.000 0
235 CONST_4 C4 C5 C6 C7 0.000 0.000 0
235 CONST_5 C5 C6 C7 C8 0.000 0.000 0
235 var_3 C6 C7 C9 N10 -90.043 20.000 2
235 var_4 C7 C9 N10 H101 179.931 20.000 1
235 CONST_6 C6 C7 C8 C3 0.000 0.000 0
235 var_5 C2 C1 C15 P24 -75.027 20.000 3
235 var_6 C1 C15 P24 C27 -169.997 20.000 1
235 var_7 C15 P24 O26 HO26 65.843 20.000 1
235 var_8 C15 P24 C27 N31 165.490 20.000 1
235 var_9 P24 C27 C28 C30 65.519 20.000 3
235 var_10 C27 C28 C29 H291 61.516 20.000 3
235 var_11 C27 C28 C30 H301 51.048 20.000 3
235 var_12 P24 C27 N31 S32 -127.911 20.000 3
235 var_13 C27 N31 S32 C34 65.150 20.000 1
235 var_14 N31 S32 C34 C39 -90.029 20.000 1
235 CONST_7 S32 C34 C35 C36 180.000 0.000 0
235 CONST_8 C34 C35 C36 C37 0.000 0.000 0
235 CONST_9 S32 C34 C39 C38 180.000 0.000 0
235 CONST_10 C34 C39 C38 C37 0.000 0.000 0
235 CONST_11 C39 C38 C37 C36 0.000 0.000 0
235 CONST_12 C38 C37 C36 C35 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
235 chir_01 S32 C34 O33 O32 negativ
235 chir_02 C27 N31 C28 P24 negativ
235 chir_03 C28 C27 C30 C29 negativ
235 chir_04 C1 C15 C2 C3 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
235 plan-1 C35 0.020
235 plan-1 C36 0.020
235 plan-1 C34 0.020
235 plan-1 H35 0.020
235 plan-1 C37 0.020
235 plan-1 C38 0.020
235 plan-1 C39 0.020
235 plan-1 H36 0.020
235 plan-1 H37 0.020
235 plan-1 H38 0.020
235 plan-1 H39 0.020
235 plan-1 S32 0.020
235 plan-2 N31 0.020
235 plan-2 S32 0.020
235 plan-2 C27 0.020
235 plan-2 HN31 0.020
235 plan-3 C2 0.020
235 plan-3 C1 0.020
235 plan-3 O14 0.020
235 plan-3 O13 0.020
235 plan-4 C3 0.020
235 plan-4 C1 0.020
235 plan-4 C8 0.020
235 plan-4 C4 0.020
235 plan-4 C5 0.020
235 plan-4 C6 0.020
235 plan-4 C7 0.020
235 plan-4 H8 0.020
235 plan-4 H4 0.020
235 plan-4 H5 0.020
235 plan-4 H6 0.020
235 plan-4 C9 0.020
235 plan-5 N10 0.020
235 plan-5 C9 0.020
235 plan-5 H101 0.020
235 plan-5 H102 0.020
# ------------------------------------------------------
|
