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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
RA2 RA2 '1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL' non-polymer 50 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RA2
#
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
RA2 O50 O OC -0.500 0.000 0.000 0.000
RA2 C10 C C 0.000 -0.854 -0.107 -0.908
RA2 O49 O OC -0.500 -0.490 -0.156 -2.104
RA2 C5 C CR6 0.000 -2.286 -0.176 -0.570
RA2 C6 C CR16 0.000 -3.241 -0.295 -1.584
RA2 H6 H H 0.000 -2.927 -0.337 -2.620
RA2 C1 C CR16 0.000 -4.580 -0.359 -1.268
RA2 H1 H H 0.000 -5.318 -0.447 -2.056
RA2 C4 C CR16 0.000 -2.694 -0.122 0.766
RA2 H4 H H 0.000 -1.958 -0.031 1.555
RA2 C3 C CR6 0.000 -4.039 -0.185 1.078
RA2 N12 N NH1 0.000 -4.450 -0.132 2.414
RA2 H12 H H 0.000 -5.433 -0.179 2.642
RA2 C13 C CH1 0.000 -3.457 -0.007 3.483
RA2 H13 H H 0.000 -2.583 0.545 3.108
RA2 C21 C CH2 0.000 -3.022 -1.399 3.940
RA2 H211 H H 0.000 -3.889 -1.946 4.315
RA2 H212 H H 0.000 -2.281 -1.304 4.737
RA2 C23 C CH3 0.000 -2.410 -2.156 2.761
RA2 H233 H H 0.000 -3.127 -2.249 1.985
RA2 H232 H H 0.000 -1.567 -1.627 2.395
RA2 H231 H H 0.000 -2.107 -3.123 3.075
RA2 C14 C CH2 0.000 -4.069 0.749 4.664
RA2 H141 H H 0.000 -3.327 0.841 5.460
RA2 H142 H H 0.000 -4.936 0.200 5.037
RA2 C15 C CH3 0.000 -4.504 2.143 4.206
RA2 H153 H H 0.000 -3.663 2.679 3.844
RA2 H152 H H 0.000 -5.223 2.056 3.432
RA2 H151 H H 0.000 -4.929 2.670 5.022
RA2 C2 C CR6 0.000 -4.986 -0.311 0.061
RA2 N11 N N 0.000 -6.345 -0.376 0.375
RA2 C32 C C 0.000 -7.016 -1.517 0.608
RA2 O37 O O 0.000 -6.528 -2.627 0.580
RA2 C31 C CH2 0.000 -8.467 -1.215 0.909
RA2 H311 H H 0.000 -8.684 -1.270 1.978
RA2 H312 H H 0.000 -9.144 -1.878 0.366
RA2 C30 C CH2 0.000 -8.662 0.238 0.416
RA2 H301 H H 0.000 -9.319 0.826 1.061
RA2 H302 H H 0.000 -9.016 0.299 -0.615
RA2 C29 C CT 0.000 -7.222 0.793 0.502
RA2 C42 C CH2 0.000 -6.961 1.769 -0.646
RA2 H421 H H 0.000 -7.653 2.611 -0.570
RA2 H422 H H 0.000 -7.114 1.259 -1.599
RA2 O43 O OH1 0.000 -5.617 2.247 -0.570
RA2 H43 H H 0.000 -5.454 2.864 -1.296
RA2 C38 C CH2 0.000 -7.003 1.487 1.848
RA2 H381 H H 0.000 -7.693 2.328 1.939
RA2 H282 H H 0.000 -5.976 1.853 1.905
RA2 O39 O OH1 0.000 -7.238 0.557 2.907
RA2 H39 H H 0.000 -7.098 0.996 3.757
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
RA2 O50 n/a C10 START
RA2 C10 O50 C5 .
RA2 O49 C10 . .
RA2 C5 C10 C4 .
RA2 C6 C5 C1 .
RA2 H6 C6 . .
RA2 C1 C6 H1 .
RA2 H1 C1 . .
RA2 C4 C5 C3 .
RA2 H4 C4 . .
RA2 C3 C4 C2 .
RA2 N12 C3 C13 .
RA2 H12 N12 . .
RA2 C13 N12 C14 .
RA2 H13 C13 . .
RA2 C21 C13 C23 .
RA2 H211 C21 . .
RA2 H212 C21 . .
RA2 C23 C21 H231 .
RA2 H233 C23 . .
RA2 H232 C23 . .
RA2 H231 C23 . .
RA2 C14 C13 C15 .
RA2 H141 C14 . .
RA2 H142 C14 . .
RA2 C15 C14 H151 .
RA2 H153 C15 . .
RA2 H152 C15 . .
RA2 H151 C15 . .
RA2 C2 C3 N11 .
RA2 N11 C2 C32 .
RA2 C32 N11 C31 .
RA2 O37 C32 . .
RA2 C31 C32 C30 .
RA2 H311 C31 . .
RA2 H312 C31 . .
RA2 C30 C31 C29 .
RA2 H301 C30 . .
RA2 H302 C30 . .
RA2 C29 C30 C38 .
RA2 C42 C29 O43 .
RA2 H421 C42 . .
RA2 H422 C42 . .
RA2 O43 C42 H43 .
RA2 H43 O43 . .
RA2 C38 C29 O39 .
RA2 H381 C38 . .
RA2 H282 C38 . .
RA2 O39 C38 H39 .
RA2 H39 O39 . END
RA2 C1 C2 . ADD
RA2 N11 C29 . 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
RA2 C1 C2 double 1.390 0.020
RA2 C1 C6 single 1.390 0.020
RA2 H1 C1 single 1.083 0.020
RA2 C2 C3 single 1.487 0.020
RA2 N11 C2 single 1.400 0.020
RA2 C3 C4 double 1.390 0.020
RA2 N12 C3 single 1.350 0.020
RA2 C4 C5 single 1.390 0.020
RA2 H4 C4 single 1.083 0.020
RA2 C6 C5 double 1.390 0.020
RA2 C5 C10 single 1.500 0.020
RA2 H6 C6 single 1.083 0.020
RA2 O49 C10 deloc 1.250 0.020
RA2 C10 O50 deloc 1.250 0.020
RA2 N11 C29 single 1.455 0.020
RA2 C32 N11 single 1.330 0.020
RA2 C13 N12 single 1.450 0.020
RA2 H12 N12 single 1.010 0.020
RA2 C14 C13 single 1.524 0.020
RA2 C21 C13 single 1.524 0.020
RA2 H13 C13 single 1.099 0.020
RA2 C15 C14 single 1.513 0.020
RA2 H141 C14 single 1.092 0.020
RA2 H142 C14 single 1.092 0.020
RA2 H151 C15 single 1.059 0.020
RA2 H152 C15 single 1.059 0.020
RA2 H153 C15 single 1.059 0.020
RA2 C23 C21 single 1.513 0.020
RA2 H211 C21 single 1.092 0.020
RA2 H212 C21 single 1.092 0.020
RA2 H231 C23 single 1.059 0.020
RA2 H232 C23 single 1.059 0.020
RA2 H233 C23 single 1.059 0.020
RA2 C29 C30 single 1.524 0.020
RA2 C38 C29 single 1.524 0.020
RA2 C42 C29 single 1.524 0.020
RA2 C30 C31 single 1.524 0.020
RA2 H301 C30 single 1.092 0.020
RA2 H302 C30 single 1.092 0.020
RA2 C31 C32 single 1.510 0.020
RA2 H311 C31 single 1.092 0.020
RA2 H312 C31 single 1.092 0.020
RA2 O37 C32 double 1.220 0.020
RA2 O39 C38 single 1.432 0.020
RA2 H381 C38 single 1.092 0.020
RA2 H282 C38 single 1.092 0.020
RA2 H39 O39 single 0.967 0.020
RA2 O43 C42 single 1.432 0.020
RA2 H421 C42 single 1.092 0.020
RA2 H422 C42 single 1.092 0.020
RA2 H43 O43 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
RA2 O50 C10 O49 123.000 3.000
RA2 O50 C10 C5 120.000 3.000
RA2 O49 C10 C5 120.000 3.000
RA2 C10 C5 C6 120.000 3.000
RA2 C10 C5 C4 120.000 3.000
RA2 C6 C5 C4 120.000 3.000
RA2 C5 C6 H6 120.000 3.000
RA2 C5 C6 C1 120.000 3.000
RA2 H6 C6 C1 120.000 3.000
RA2 C6 C1 H1 120.000 3.000
RA2 C6 C1 C2 120.000 3.000
RA2 H1 C1 C2 120.000 3.000
RA2 C5 C4 H4 120.000 3.000
RA2 C5 C4 C3 120.000 3.000
RA2 H4 C4 C3 120.000 3.000
RA2 C4 C3 N12 120.000 3.000
RA2 C4 C3 C2 120.000 3.000
RA2 N12 C3 C2 120.000 3.000
RA2 C3 N12 H12 120.000 3.000
RA2 C3 N12 C13 120.000 3.000
RA2 H12 N12 C13 118.500 3.000
RA2 N12 C13 H13 108.550 3.000
RA2 N12 C13 C21 110.000 3.000
RA2 N12 C13 C14 110.000 3.000
RA2 H13 C13 C21 108.340 3.000
RA2 H13 C13 C14 108.340 3.000
RA2 C21 C13 C14 109.470 3.000
RA2 C13 C21 H211 109.470 3.000
RA2 C13 C21 H212 109.470 3.000
RA2 C13 C21 C23 111.000 3.000
RA2 H211 C21 H212 107.900 3.000
RA2 H211 C21 C23 109.470 3.000
RA2 H212 C21 C23 109.470 3.000
RA2 C21 C23 H233 109.470 3.000
RA2 C21 C23 H232 109.470 3.000
RA2 C21 C23 H231 109.470 3.000
RA2 H233 C23 H232 109.470 3.000
RA2 H233 C23 H231 109.470 3.000
RA2 H232 C23 H231 109.470 3.000
RA2 C13 C14 H141 109.470 3.000
RA2 C13 C14 H142 109.470 3.000
RA2 C13 C14 C15 111.000 3.000
RA2 H141 C14 H142 107.900 3.000
RA2 H141 C14 C15 109.470 3.000
RA2 H142 C14 C15 109.470 3.000
RA2 C14 C15 H153 109.470 3.000
RA2 C14 C15 H152 109.470 3.000
RA2 C14 C15 H151 109.470 3.000
RA2 H153 C15 H152 109.470 3.000
RA2 H153 C15 H151 109.470 3.000
RA2 H152 C15 H151 109.470 3.000
RA2 C3 C2 N11 120.000 3.000
RA2 C3 C2 C1 120.000 3.000
RA2 N11 C2 C1 120.000 3.000
RA2 C2 N11 C32 120.000 3.000
RA2 C2 N11 C29 120.000 3.000
RA2 C32 N11 C29 121.000 3.000
RA2 N11 C32 O37 123.000 3.000
RA2 N11 C32 C31 116.500 3.000
RA2 O37 C32 C31 120.500 3.000
RA2 C32 C31 H311 109.470 3.000
RA2 C32 C31 H312 109.470 3.000
RA2 C32 C31 C30 109.470 3.000
RA2 H311 C31 H312 107.900 3.000
RA2 H311 C31 C30 109.470 3.000
RA2 H312 C31 C30 109.470 3.000
RA2 C31 C30 H301 109.470 3.000
RA2 C31 C30 H302 109.470 3.000
RA2 C31 C30 C29 111.000 3.000
RA2 H301 C30 H302 107.900 3.000
RA2 H301 C30 C29 109.470 3.000
RA2 H302 C30 C29 109.470 3.000
RA2 C30 C29 C42 111.000 3.000
RA2 C30 C29 C38 111.000 3.000
RA2 C30 C29 N11 111.600 3.000
RA2 C42 C29 C38 111.000 3.000
RA2 C42 C29 N11 111.600 3.000
RA2 C38 C29 N11 111.600 3.000
RA2 C29 C42 H421 109.470 3.000
RA2 C29 C42 H422 109.470 3.000
RA2 C29 C42 O43 109.470 3.000
RA2 H421 C42 H422 107.900 3.000
RA2 H421 C42 O43 109.470 3.000
RA2 H422 C42 O43 109.470 3.000
RA2 C42 O43 H43 109.470 3.000
RA2 C29 C38 H381 109.470 3.000
RA2 C29 C38 H282 109.470 3.000
RA2 C29 C38 O39 109.470 3.000
RA2 H381 C38 H282 107.900 3.000
RA2 H381 C38 O39 109.470 3.000
RA2 H282 C38 O39 109.470 3.000
RA2 C38 O39 H39 109.470 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
RA2 var_1 O50 C10 C5 C4 0.031 20.000 1
RA2 CONST_1 C10 C5 C6 C1 180.000 0.000 0
RA2 CONST_2 C5 C6 C1 C2 0.000 0.000 0
RA2 CONST_3 C6 C1 C2 C3 0.000 0.000 0
RA2 CONST_4 C10 C5 C4 C3 180.000 0.000 0
RA2 CONST_5 C5 C4 C3 C2 0.000 0.000 0
RA2 var_2 C4 C3 N12 C13 0.068 20.000 1
RA2 var_3 C3 N12 C13 C14 149.977 20.000 3
RA2 var_4 N12 C13 C21 C23 59.926 20.000 3
RA2 var_5 C13 C21 C23 H231 -179.993 20.000 3
RA2 var_6 N12 C13 C14 C15 -59.955 20.000 3
RA2 var_7 C13 C14 C15 H151 179.957 20.000 3
RA2 CONST_6 C4 C3 C2 N11 180.000 0.000 0
RA2 var_8 C3 C2 N11 C32 -90.540 20.000 1
RA2 var_9 C2 N11 C29 C30 150.000 20.000 1
RA2 CONST_7 C2 N11 C32 C31 180.000 0.000 0
RA2 var_10 N11 C32 C31 C30 30.000 20.000 3
RA2 var_11 C32 C31 C30 C29 -30.000 20.000 3
RA2 var_12 C31 C30 C29 C38 -90.000 20.000 1
RA2 var_13 C30 C29 C42 O43 -178.615 20.000 1
RA2 var_14 C29 C42 O43 H43 179.973 20.000 1
RA2 var_15 C30 C29 C38 O39 58.621 20.000 1
RA2 var_16 C29 C38 O39 H39 179.908 20.000 1
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
RA2 chir_01 C13 N12 C14 C21 negativ
RA2 chir_02 C29 N11 C30 C38 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
RA2 plan-1 C1 0.020
RA2 plan-1 C2 0.020
RA2 plan-1 C6 0.020
RA2 plan-1 H1 0.020
RA2 plan-1 C3 0.020
RA2 plan-1 C4 0.020
RA2 plan-1 C5 0.020
RA2 plan-1 N11 0.020
RA2 plan-1 N12 0.020
RA2 plan-1 H4 0.020
RA2 plan-1 C10 0.020
RA2 plan-1 H6 0.020
RA2 plan-1 H12 0.020
RA2 plan-2 C10 0.020
RA2 plan-2 C5 0.020
RA2 plan-2 O49 0.020
RA2 plan-2 O50 0.020
RA2 plan-3 N11 0.020
RA2 plan-3 C2 0.020
RA2 plan-3 C29 0.020
RA2 plan-3 C32 0.020
RA2 plan-4 N12 0.020
RA2 plan-4 C3 0.020
RA2 plan-4 C13 0.020
RA2 plan-4 H12 0.020
RA2 plan-5 C32 0.020
RA2 plan-5 N11 0.020
RA2 plan-5 C31 0.020
RA2 plan-5 O37 0.020
# ------------------------------------------------------
|
