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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
RTY RTY '4-{4-[(2S,3R)-2-amino-4-bromo-3-hydr' non-polymer 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RTY
#
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
RTY BR1 BR BR 0.000 0.000 0.000 0.000
RTY C6 C CH2 0.000 -1.858 0.019 -0.644
RTY H6 H H 0.000 -1.933 -0.580 -1.554
RTY H6A H H 0.000 -2.156 1.047 -0.860
RTY C C CH1 0.000 -2.776 -0.565 0.431
RTY H H H 0.000 -2.633 -0.017 1.372
RTY O O OH1 0.000 -2.459 -1.945 0.630
RTY HO H H 0.000 -2.585 -2.426 -0.199
RTY CA C CH1 0.000 -4.233 -0.436 -0.018
RTY HA H H 0.000 -4.477 0.624 -0.171
RTY N N NH2 0.000 -4.424 -1.169 -1.278
RTY HNA H H 0.000 -5.043 -1.971 -1.315
RTY HN H H 0.000 -3.938 -0.878 -2.118
RTY CB C CH2 0.000 -5.152 -1.021 1.056
RTY HB H H 0.000 -4.946 -0.538 2.013
RTY HBA H H 0.000 -4.969 -2.094 1.145
RTY CG C CR6 0.000 -6.589 -0.785 0.672
RTY CD2 C CR16 0.000 -7.264 -1.723 -0.089
RTY HD2 H H 0.000 -6.759 -2.626 -0.406
RTY CE2 C CR16 0.000 -8.582 -1.508 -0.443
RTY HE2 H H 0.000 -9.110 -2.242 -1.039
RTY CZ C CR6 0.000 -9.228 -0.350 -0.035
RTY CE1 C CR16 0.000 -8.547 0.591 0.722
RTY HE1 H H 0.000 -9.049 1.498 1.039
RTY CD1 C CR16 0.000 -7.229 0.373 1.073
RTY HD1 H H 0.000 -6.697 1.108 1.663
RTY OH O O2 0.000 -10.525 -0.137 -0.382
RTY C1 C CH2 0.000 -11.127 1.077 0.072
RTY H1 H H 0.000 -10.571 1.929 -0.326
RTY H1A H H 0.000 -11.105 1.107 1.163
RTY C4 C CH2 0.000 -12.577 1.140 -0.413
RTY H4 H H 0.000 -13.130 0.287 -0.016
RTY H4A H H 0.000 -12.597 1.109 -1.505
RTY C3 C CH2 0.000 -13.221 2.439 0.074
RTY H3 H H 0.000 -12.666 3.292 -0.323
RTY H3A H H 0.000 -13.200 2.469 1.165
RTY C2 C C 0.000 -14.649 2.501 -0.404
RTY O1 O OC -0.500 -15.120 1.567 -1.090
RTY O2 O OC -0.500 -15.362 3.488 -0.115
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
RTY BR1 n/a C6 START
RTY C6 BR1 C .
RTY H6 C6 . .
RTY H6A C6 . .
RTY C C6 CA .
RTY H C . .
RTY O C HO .
RTY HO O . .
RTY CA C CB .
RTY HA CA . .
RTY N CA HN .
RTY HNA N . .
RTY HN N . .
RTY CB CA CG .
RTY HB CB . .
RTY HBA CB . .
RTY CG CB CD2 .
RTY CD2 CG CE2 .
RTY HD2 CD2 . .
RTY CE2 CD2 CZ .
RTY HE2 CE2 . .
RTY CZ CE2 OH .
RTY CE1 CZ CD1 .
RTY HE1 CE1 . .
RTY CD1 CE1 HD1 .
RTY HD1 CD1 . .
RTY OH CZ C1 .
RTY C1 OH C4 .
RTY H1 C1 . .
RTY H1A C1 . .
RTY C4 C1 C3 .
RTY H4 C4 . .
RTY H4A C4 . .
RTY C3 C4 C2 .
RTY H3 C3 . .
RTY H3A C3 . .
RTY C2 C3 O2 .
RTY O1 C2 . .
RTY O2 C2 . END
RTY 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
RTY O C single 1.432 0.020
RTY H C single 1.099 0.020
RTY N CA single 1.450 0.020
RTY HN N single 1.010 0.020
RTY HNA N single 1.010 0.020
RTY HO O single 0.967 0.020
RTY H1 C1 single 1.092 0.020
RTY H1A C1 single 1.092 0.020
RTY O1 C2 deloc 1.250 0.020
RTY O2 C2 deloc 1.250 0.020
RTY C2 C3 single 1.510 0.020
RTY H3 C3 single 1.092 0.020
RTY H3A C3 single 1.092 0.020
RTY C4 C1 single 1.524 0.020
RTY C3 C4 single 1.524 0.020
RTY H4 C4 single 1.092 0.020
RTY H4A C4 single 1.092 0.020
RTY C C6 single 1.524 0.020
RTY C6 BR1 single 2.012 0.020
RTY H6 C6 single 1.092 0.020
RTY H6A C6 single 1.092 0.020
RTY CA C single 1.524 0.020
RTY CB CA single 1.524 0.020
RTY HA CA single 1.099 0.020
RTY HB CB single 1.092 0.020
RTY HBA CB single 1.092 0.020
RTY CG CB single 1.511 0.020
RTY CD2 CG single 1.390 0.020
RTY C1 OH single 1.426 0.020
RTY OH CZ single 1.370 0.020
RTY CZ CE2 single 1.390 0.020
RTY CG CD1 double 1.390 0.020
RTY HD1 CD1 single 1.083 0.020
RTY HD2 CD2 single 1.083 0.020
RTY CE1 CZ double 1.390 0.020
RTY CD1 CE1 single 1.390 0.020
RTY HE1 CE1 single 1.083 0.020
RTY CE2 CD2 double 1.390 0.020
RTY HE2 CE2 single 1.083 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
RTY BR1 C6 H6 109.500 3.000
RTY BR1 C6 H6A 109.500 3.000
RTY BR1 C6 C 109.500 3.000
RTY H6 C6 H6A 107.900 3.000
RTY H6 C6 C 109.470 3.000
RTY H6A C6 C 109.470 3.000
RTY C6 C H 108.340 3.000
RTY C6 C O 109.470 3.000
RTY C6 C CA 111.000 3.000
RTY H C O 109.470 3.000
RTY H C CA 108.340 3.000
RTY O C CA 109.470 3.000
RTY C O HO 109.470 3.000
RTY C CA HA 108.340 3.000
RTY C CA N 109.470 3.000
RTY C CA CB 111.000 3.000
RTY HA CA N 109.470 3.000
RTY HA CA CB 108.340 3.000
RTY N CA CB 109.470 3.000
RTY CA N HNA 120.000 3.000
RTY CA N HN 120.000 3.000
RTY HNA N HN 120.000 3.000
RTY CA CB HB 109.470 3.000
RTY CA CB HBA 109.470 3.000
RTY CA CB CG 109.470 3.000
RTY HB CB HBA 107.900 3.000
RTY HB CB CG 109.470 3.000
RTY HBA CB CG 109.470 3.000
RTY CB CG CD2 120.000 3.000
RTY CB CG CD1 120.000 3.000
RTY CD2 CG CD1 120.000 3.000
RTY CG CD2 HD2 120.000 3.000
RTY CG CD2 CE2 120.000 3.000
RTY HD2 CD2 CE2 120.000 3.000
RTY CD2 CE2 HE2 120.000 3.000
RTY CD2 CE2 CZ 120.000 3.000
RTY HE2 CE2 CZ 120.000 3.000
RTY CE2 CZ CE1 120.000 3.000
RTY CE2 CZ OH 120.000 3.000
RTY CE1 CZ OH 120.000 3.000
RTY CZ CE1 HE1 120.000 3.000
RTY CZ CE1 CD1 120.000 3.000
RTY HE1 CE1 CD1 120.000 3.000
RTY CE1 CD1 HD1 120.000 3.000
RTY CE1 CD1 CG 120.000 3.000
RTY HD1 CD1 CG 120.000 3.000
RTY CZ OH C1 120.000 3.000
RTY OH C1 H1 109.470 3.000
RTY OH C1 H1A 109.470 3.000
RTY OH C1 C4 109.470 3.000
RTY H1 C1 H1A 107.900 3.000
RTY H1 C1 C4 109.470 3.000
RTY H1A C1 C4 109.470 3.000
RTY C1 C4 H4 109.470 3.000
RTY C1 C4 H4A 109.470 3.000
RTY C1 C4 C3 111.000 3.000
RTY H4 C4 H4A 107.900 3.000
RTY H4 C4 C3 109.470 3.000
RTY H4A C4 C3 109.470 3.000
RTY C4 C3 H3 109.470 3.000
RTY C4 C3 H3A 109.470 3.000
RTY C4 C3 C2 109.470 3.000
RTY H3 C3 H3A 107.900 3.000
RTY H3 C3 C2 109.470 3.000
RTY H3A C3 C2 109.470 3.000
RTY C3 C2 O1 118.500 3.000
RTY C3 C2 O2 118.500 3.000
RTY O1 C2 O2 123.000 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
RTY var_1 BR1 C6 C CA 174.993 20.000 3
RTY var_2 C6 C O HO -59.995 20.000 1
RTY var_3 C6 C CA CB 179.965 20.000 3
RTY var_4 C CA N HN -63.951 20.000 1
RTY var_5 C CA CB CG 175.025 20.000 3
RTY var_6 CA CB CG CD2 89.979 20.000 2
RTY CONST_1 CB CG CD1 CE1 180.000 0.000 0
RTY CONST_2 CB CG CD2 CE2 180.000 0.000 0
RTY CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
RTY CONST_4 CD2 CE2 CZ OH 180.000 0.000 0
RTY CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
RTY CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
RTY var_7 CE2 CZ OH C1 -179.948 20.000 1
RTY var_8 CZ OH C1 C4 179.995 20.000 1
RTY var_9 OH C1 C4 C3 179.970 20.000 3
RTY var_10 C1 C4 C3 C2 179.993 20.000 3
RTY var_11 C4 C3 C2 O2 -179.990 20.000 3
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
RTY chir_01 C O C6 CA negativ
RTY chir_02 CA C N CB 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
RTY plan-1 N 0.020
RTY plan-1 CA 0.020
RTY plan-1 HN 0.020
RTY plan-1 HNA 0.020
RTY plan-2 C2 0.020
RTY plan-2 O1 0.020
RTY plan-2 C3 0.020
RTY plan-2 O2 0.020
RTY plan-3 CG 0.020
RTY plan-3 CB 0.020
RTY plan-3 CD1 0.020
RTY plan-3 CD2 0.020
RTY plan-3 CZ 0.020
RTY plan-3 CE1 0.020
RTY plan-3 CE2 0.020
RTY plan-3 OH 0.020
RTY plan-3 HD1 0.020
RTY plan-3 HD2 0.020
RTY plan-3 HE1 0.020
RTY plan-3 HE2 0.020
# ------------------------------------------------------
|
