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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
CSY CSY '"[4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSY
#
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
CSY OXT O OC -0.500 0.000 0.000 0.000
CSY C3 C C 0.000 -1.209 0.066 0.313
CSY O3 O OC -0.500 -1.934 -0.950 0.232
CSY CA3 C CH2 0.000 -1.795 1.371 0.788
CSY HA31 H H 0.000 -1.680 2.126 0.008
CSY HA32 H H 0.000 -1.270 1.697 1.689
CSY N3 N N 0.000 -3.217 1.188 1.090
CSY C1 C CH1 0.000 -4.316 1.368 0.134
CSY H1 H H 0.000 -4.532 2.437 0.003
CSY CA1 C CH1 0.000 -3.951 0.736 -1.211
CSY HA1 H H 0.000 -3.055 1.227 -1.616
CSY CB1 C CH2 0.000 -5.115 0.911 -2.188
CSY HB11 H H 0.000 -5.315 1.976 -2.327
CSY HB12 H H 0.000 -6.005 0.424 -1.785
CSY OG2 O OH1 0.000 -4.774 0.321 -3.445
CSY HOG H H 0.000 -5.510 0.432 -4.062
CSY N1 N NH2 0.000 -3.681 -0.695 -1.022
CSY HN12 H H 0.000 -2.774 -1.080 -1.258
CSY HN11 H H 0.000 -4.400 -1.307 -0.655
CSY C2 C C 0.000 -3.717 0.826 2.290
CSY O2 O O 0.000 -3.069 0.609 3.291
CSY CA2 C CH1 0.000 -5.222 0.738 2.175
CSY HA2 H H 0.000 -5.691 1.630 2.613
CSY N2 N NH1 0.000 -5.488 0.679 0.719
CSY HN2 H H 0.000 -6.277 0.268 0.241
CSY CB2 C CH2 0.000 -5.738 -0.526 2.863
CSY HB21 H H 0.000 -5.535 -0.465 3.934
CSY HB22 H H 0.000 -5.232 -1.399 2.446
CSY CG C CR6 0.000 -7.223 -0.649 2.639
CSY CD2 C CR16 0.000 -8.107 -0.085 3.541
CSY HD2 H H 0.000 -7.731 0.442 4.409
CSY CE2 C CR16 0.000 -9.468 -0.192 3.334
CSY HE2 H H 0.000 -10.160 0.258 4.036
CSY CZ C CR6 0.000 -9.950 -0.876 2.229
CSY OH O OH1 0.000 -11.289 -0.988 2.027
CSY HO H H 0.000 -11.615 -1.787 2.462
CSY CE1 C CR16 0.000 -9.062 -1.447 1.329
CSY HE1 H H 0.000 -9.435 -1.982 0.464
CSY CD1 C CR16 0.000 -7.701 -1.333 1.537
CSY HD1 H H 0.000 -7.007 -1.779 0.836
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
CSY OXT n/a C3 START
CSY C3 OXT CA3 .
CSY O3 C3 . .
CSY CA3 C3 N3 .
CSY HA31 CA3 . .
CSY HA32 CA3 . .
CSY N3 CA3 C2 .
CSY C1 N3 CA1 .
CSY H1 C1 . .
CSY CA1 C1 N1 .
CSY HA1 CA1 . .
CSY CB1 CA1 OG2 .
CSY HB11 CB1 . .
CSY HB12 CB1 . .
CSY OG2 CB1 HOG .
CSY HOG OG2 . .
CSY N1 CA1 HN11 .
CSY HN12 N1 . .
CSY HN11 N1 . .
CSY C2 N3 CA2 .
CSY O2 C2 . .
CSY CA2 C2 CB2 .
CSY HA2 CA2 . .
CSY N2 CA2 HN2 .
CSY HN2 N2 . .
CSY CB2 CA2 CG .
CSY HB21 CB2 . .
CSY HB22 CB2 . .
CSY CG CB2 CD2 .
CSY CD2 CG CE2 .
CSY HD2 CD2 . .
CSY CE2 CD2 CZ .
CSY HE2 CE2 . .
CSY CZ CE2 CE1 .
CSY OH CZ HO .
CSY HO OH . .
CSY CE1 CZ CD1 .
CSY HE1 CE1 . .
CSY CD1 CE1 HD1 .
CSY HD1 CD1 . END
CSY C1 N2 . ADD
CSY CG CD1 . 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
CSY C1 N2 single 1.450 0.020
CSY C1 N3 single 1.455 0.020
CSY CA1 C1 single 1.524 0.020
CSY H1 C1 single 1.099 0.020
CSY N2 CA2 single 1.450 0.020
CSY HN2 N2 single 1.010 0.020
CSY CA2 C2 single 1.500 0.020
CSY CB2 CA2 single 1.524 0.020
CSY HA2 CA2 single 1.099 0.020
CSY O2 C2 double 1.220 0.020
CSY C2 N3 single 1.330 0.020
CSY N3 CA3 single 1.455 0.020
CSY CA3 C3 single 1.510 0.020
CSY HA31 CA3 single 1.092 0.020
CSY HA32 CA3 single 1.092 0.020
CSY O3 C3 deloc 1.250 0.020
CSY C3 OXT deloc 1.250 0.020
CSY N1 CA1 single 1.450 0.020
CSY CB1 CA1 single 1.524 0.020
CSY HA1 CA1 single 1.099 0.020
CSY HN11 N1 single 1.010 0.020
CSY HN12 N1 single 1.010 0.020
CSY OG2 CB1 single 1.432 0.020
CSY HB11 CB1 single 1.092 0.020
CSY HB12 CB1 single 1.092 0.020
CSY HOG OG2 single 0.967 0.020
CSY CG CB2 single 1.511 0.020
CSY HB21 CB2 single 1.092 0.020
CSY HB22 CB2 single 1.092 0.020
CSY CG CD1 double 1.390 0.020
CSY CD2 CG single 1.390 0.020
CSY CD1 CE1 single 1.390 0.020
CSY HD1 CD1 single 1.083 0.020
CSY CE2 CD2 double 1.390 0.020
CSY HD2 CD2 single 1.083 0.020
CSY CE1 CZ double 1.390 0.020
CSY HE1 CE1 single 1.083 0.020
CSY CZ CE2 single 1.390 0.020
CSY HE2 CE2 single 1.083 0.020
CSY OH CZ single 1.362 0.020
CSY HO OH single 0.967 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
CSY OXT C3 O3 123.000 3.000
CSY OXT C3 CA3 118.500 3.000
CSY O3 C3 CA3 118.500 3.000
CSY C3 CA3 HA31 109.470 3.000
CSY C3 CA3 HA32 109.470 3.000
CSY C3 CA3 N3 109.500 3.000
CSY HA31 CA3 HA32 107.900 3.000
CSY HA31 CA3 N3 109.470 3.000
CSY HA32 CA3 N3 109.470 3.000
CSY CA3 N3 C1 112.000 3.000
CSY CA3 N3 C2 127.000 3.000
CSY C1 N3 C2 121.000 3.000
CSY N3 C1 H1 109.470 3.000
CSY N3 C1 CA1 105.000 3.000
CSY N3 C1 N2 109.500 3.000
CSY H1 C1 CA1 108.340 3.000
CSY H1 C1 N2 108.550 3.000
CSY CA1 C1 N2 110.000 3.000
CSY C1 CA1 HA1 108.340 3.000
CSY C1 CA1 CB1 111.000 3.000
CSY C1 CA1 N1 109.470 3.000
CSY HA1 CA1 CB1 108.340 3.000
CSY HA1 CA1 N1 109.470 3.000
CSY CB1 CA1 N1 109.470 3.000
CSY CA1 CB1 HB11 109.470 3.000
CSY CA1 CB1 HB12 109.470 3.000
CSY CA1 CB1 OG2 109.470 3.000
CSY HB11 CB1 HB12 107.900 3.000
CSY HB11 CB1 OG2 109.470 3.000
CSY HB12 CB1 OG2 109.470 3.000
CSY CB1 OG2 HOG 109.470 3.000
CSY CA1 N1 HN12 120.000 3.000
CSY CA1 N1 HN11 120.000 3.000
CSY HN12 N1 HN11 120.000 3.000
CSY N3 C2 O2 123.000 3.000
CSY N3 C2 CA2 116.500 3.000
CSY O2 C2 CA2 120.500 3.000
CSY C2 CA2 HA2 108.810 3.000
CSY C2 CA2 N2 111.600 3.000
CSY C2 CA2 CB2 109.470 3.000
CSY HA2 CA2 N2 108.550 3.000
CSY HA2 CA2 CB2 108.340 3.000
CSY N2 CA2 CB2 110.000 3.000
CSY CA2 N2 HN2 118.500 3.000
CSY CA2 N2 C1 120.000 3.000
CSY HN2 N2 C1 118.500 3.000
CSY CA2 CB2 HB21 109.470 3.000
CSY CA2 CB2 HB22 109.470 3.000
CSY CA2 CB2 CG 109.470 3.000
CSY HB21 CB2 HB22 107.900 3.000
CSY HB21 CB2 CG 109.470 3.000
CSY HB22 CB2 CG 109.470 3.000
CSY CB2 CG CD2 120.000 3.000
CSY CB2 CG CD1 120.000 3.000
CSY CD2 CG CD1 120.000 3.000
CSY CG CD2 HD2 120.000 3.000
CSY CG CD2 CE2 120.000 3.000
CSY HD2 CD2 CE2 120.000 3.000
CSY CD2 CE2 HE2 120.000 3.000
CSY CD2 CE2 CZ 120.000 3.000
CSY HE2 CE2 CZ 120.000 3.000
CSY CE2 CZ OH 120.000 3.000
CSY CE2 CZ CE1 120.000 3.000
CSY OH CZ CE1 120.000 3.000
CSY CZ OH HO 109.470 3.000
CSY CZ CE1 HE1 120.000 3.000
CSY CZ CE1 CD1 120.000 3.000
CSY HE1 CE1 CD1 120.000 3.000
CSY CE1 CD1 HD1 120.000 3.000
CSY CE1 CD1 CG 120.000 3.000
CSY HD1 CD1 CG 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
CSY var_1 OXT C3 CA3 N3 179.988 20.000 3
CSY var_2 C3 CA3 N3 C2 90.018 20.000 1
CSY var_3 CA3 N3 C1 CA1 30.000 20.000 3
CSY var_4 N3 C1 N2 CA2 30.000 20.000 3
CSY var_5 N3 C1 CA1 N1 59.083 20.000 3
CSY var_6 C1 CA1 CB1 OG2 -179.988 20.000 3
CSY var_7 CA1 CB1 OG2 HOG 179.990 20.000 1
CSY var_8 C1 CA1 N1 HN11 60.033 20.000 1
CSY CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
CSY var_9 N3 C2 CA2 CB2 150.000 20.000 3
CSY var_10 C2 CA2 N2 C1 -30.000 20.000 3
CSY var_11 C2 CA2 CB2 CG -175.408 20.000 3
CSY var_12 CA2 CB2 CG CD2 -90.358 20.000 2
CSY CONST_2 CB2 CG CD1 CE1 180.000 0.000 0
CSY CONST_3 CB2 CG CD2 CE2 180.000 0.000 0
CSY CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
CSY CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
CSY var_13 CE2 CZ OH HO -89.952 20.000 1
CSY CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
CSY CONST_7 CZ CE1 CD1 CG 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
CSY chir_01 C1 N2 N3 CA1 negativ
CSY chir_02 CA2 N2 C2 CB2 positiv
CSY chir_03 CA1 C1 N1 CB1 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
CSY plan-1 N2 0.020
CSY plan-1 C1 0.020
CSY plan-1 CA2 0.020
CSY plan-1 HN2 0.020
CSY plan-2 C2 0.020
CSY plan-2 CA2 0.020
CSY plan-2 O2 0.020
CSY plan-2 N3 0.020
CSY plan-3 N3 0.020
CSY plan-3 C1 0.020
CSY plan-3 C2 0.020
CSY plan-3 CA3 0.020
CSY plan-4 C3 0.020
CSY plan-4 CA3 0.020
CSY plan-4 O3 0.020
CSY plan-4 OXT 0.020
CSY plan-6 CG 0.020
CSY plan-6 CB2 0.020
CSY plan-6 CD1 0.020
CSY plan-6 CD2 0.020
CSY plan-6 CE1 0.020
CSY plan-6 CE2 0.020
CSY plan-6 CZ 0.020
CSY plan-6 HD1 0.020
CSY plan-6 HD2 0.020
CSY plan-6 HE1 0.020
CSY plan-6 HE2 0.020
CSY plan-6 OH 0.020
# ------------------------------------------------------
|
