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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
CJB CJB '1-beta-D-glucopyranosylpyrimidine-2,' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CJB
#
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
CJB O4 O O 0.000 0.000 0.000 0.000
CJB C4 C CR6 0.000 -1.213 0.038 0.110
CJB N3 N NR16 0.000 -1.782 0.195 1.322
CJB HN3 H H 0.000 -1.183 0.286 2.167
CJB C2 C CR6 0.000 -3.121 0.236 1.442
CJB O2 O O 0.000 -3.621 0.378 2.542
CJB C5 C CR16 0.000 -2.038 -0.085 -1.034
CJB H5 H H 0.000 -1.598 -0.213 -2.015
CJB C6 C CR16 0.000 -3.379 -0.041 -0.885
CJB H6 H H 0.000 -4.026 -0.133 -1.749
CJB N1 N NR6 0.000 -3.917 0.121 0.363
CJB C1* C CH1 0.000 -5.372 0.162 0.526
CJB H1* H H 0.000 -5.620 0.202 1.596
CJB C2* C CH1 0.000 -5.929 1.405 -0.174
CJB H2* H H 0.000 -5.646 1.387 -1.236
CJB O2* O OH1 0.000 -5.397 2.579 0.443
CJB HO2* H H 0.000 -5.748 3.363 0.000
CJB C3* C CH1 0.000 -7.455 1.410 -0.050
CJB H3* H H 0.000 -7.739 1.480 1.009
CJB O3* O OH1 0.000 -7.989 2.527 -0.764
CJB HO3* H H 0.000 -8.953 2.525 -0.690
CJB C4* C CH1 0.000 -8.009 0.111 -0.645
CJB H4* H H 0.000 -7.770 0.066 -1.717
CJB O4* O OH1 0.000 -9.426 0.072 -0.471
CJB HO4* H H 0.000 -9.827 0.826 -0.925
CJB C5* C CH1 0.000 -7.372 -1.082 0.073
CJB H5* H H 0.000 -7.647 -1.059 1.137
CJB O5* O O2 0.000 -5.950 -1.009 -0.055
CJB C6* C CH2 0.000 -7.874 -2.383 -0.556
CJB H6* H H 0.000 -7.527 -2.446 -1.589
CJB H6*A H H 0.000 -8.966 -2.397 -0.539
CJB O6* O OH1 0.000 -7.371 -3.496 0.186
CJB HO6* H H 0.000 -7.688 -4.318 -0.211
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
CJB O4 n/a C4 START
CJB C4 O4 C5 .
CJB N3 C4 C2 .
CJB HN3 N3 . .
CJB C2 N3 O2 .
CJB O2 C2 . .
CJB C5 C4 C6 .
CJB H5 C5 . .
CJB C6 C5 N1 .
CJB H6 C6 . .
CJB N1 C6 C1* .
CJB C1* N1 C2* .
CJB H1* C1* . .
CJB C2* C1* C3* .
CJB H2* C2* . .
CJB O2* C2* HO2* .
CJB HO2* O2* . .
CJB C3* C2* C4* .
CJB H3* C3* . .
CJB O3* C3* HO3* .
CJB HO3* O3* . .
CJB C4* C3* C5* .
CJB H4* C4* . .
CJB O4* C4* HO4* .
CJB HO4* O4* . .
CJB C5* C4* C6* .
CJB H5* C5* . .
CJB O5* C5* . .
CJB C6* C5* O6* .
CJB H6* C6* . .
CJB H6*A C6* . .
CJB O6* C6* HO6* .
CJB HO6* O6* . END
CJB N1 C2 . ADD
CJB C1* O5* . 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
CJB N1 C2 single 1.410 0.020
CJB N1 C6 single 1.337 0.020
CJB C1* N1 single 1.465 0.020
CJB O2 C2 double 1.250 0.020
CJB C2 N3 single 1.337 0.020
CJB N3 C4 single 1.337 0.020
CJB C4 O4 double 1.250 0.020
CJB C5 C4 single 1.390 0.020
CJB C6 C5 double 1.390 0.020
CJB C1* O5* single 1.426 0.020
CJB C2* C1* single 1.524 0.020
CJB O5* C5* single 1.426 0.020
CJB C6* C5* single 1.524 0.020
CJB C5* C4* single 1.524 0.020
CJB O6* C6* single 1.432 0.020
CJB O4* C4* single 1.432 0.020
CJB C4* C3* single 1.524 0.020
CJB O3* C3* single 1.432 0.020
CJB C3* C2* single 1.524 0.020
CJB O2* C2* single 1.432 0.020
CJB HN3 N3 single 1.040 0.020
CJB H5 C5 single 1.083 0.020
CJB H6 C6 single 1.083 0.020
CJB H1* C1* single 1.099 0.020
CJB H5* C5* single 1.099 0.020
CJB H6* C6* single 1.092 0.020
CJB H6*A C6* single 1.092 0.020
CJB HO6* O6* single 0.967 0.020
CJB H4* C4* single 1.099 0.020
CJB HO4* O4* single 0.967 0.020
CJB H3* C3* single 1.099 0.020
CJB HO3* O3* single 0.967 0.020
CJB H2* C2* single 1.099 0.020
CJB HO2* O2* 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
CJB O4 C4 N3 120.000 3.000
CJB O4 C4 C5 120.000 3.000
CJB N3 C4 C5 120.000 3.000
CJB C4 N3 HN3 120.000 3.000
CJB C4 N3 C2 120.000 3.000
CJB HN3 N3 C2 120.000 3.000
CJB N3 C2 O2 120.000 3.000
CJB N3 C2 N1 120.000 3.000
CJB O2 C2 N1 120.000 3.000
CJB C4 C5 H5 120.000 3.000
CJB C4 C5 C6 120.000 3.000
CJB H5 C5 C6 120.000 3.000
CJB C5 C6 H6 120.000 3.000
CJB C5 C6 N1 120.000 3.000
CJB H6 C6 N1 120.000 3.000
CJB C6 N1 C1* 120.000 3.000
CJB C6 N1 C2 120.000 3.000
CJB C1* N1 C2 120.000 3.000
CJB N1 C1* H1* 109.470 3.000
CJB N1 C1* C2* 109.470 3.000
CJB N1 C1* O5* 109.470 3.000
CJB H1* C1* C2* 108.340 3.000
CJB H1* C1* O5* 109.470 3.000
CJB C2* C1* O5* 109.470 3.000
CJB C1* C2* H2* 108.340 3.000
CJB C1* C2* O2* 109.470 3.000
CJB C1* C2* C3* 111.000 3.000
CJB H2* C2* O2* 109.470 3.000
CJB H2* C2* C3* 108.340 3.000
CJB O2* C2* C3* 109.470 3.000
CJB C2* O2* HO2* 109.470 3.000
CJB C2* C3* H3* 108.340 3.000
CJB C2* C3* O3* 109.470 3.000
CJB C2* C3* C4* 111.000 3.000
CJB H3* C3* O3* 109.470 3.000
CJB H3* C3* C4* 108.340 3.000
CJB O3* C3* C4* 109.470 3.000
CJB C3* O3* HO3* 109.470 3.000
CJB C3* C4* H4* 108.340 3.000
CJB C3* C4* O4* 109.470 3.000
CJB C3* C4* C5* 111.000 3.000
CJB H4* C4* O4* 109.470 3.000
CJB H4* C4* C5* 108.340 3.000
CJB O4* C4* C5* 109.470 3.000
CJB C4* O4* HO4* 109.470 3.000
CJB C4* C5* H5* 108.340 3.000
CJB C4* C5* O5* 109.470 3.000
CJB C4* C5* C6* 111.000 3.000
CJB H5* C5* O5* 109.470 3.000
CJB H5* C5* C6* 108.340 3.000
CJB O5* C5* C6* 109.470 3.000
CJB C5* O5* C1* 111.800 3.000
CJB C5* C6* H6* 109.470 3.000
CJB C5* C6* H6*A 109.470 3.000
CJB C5* C6* O6* 109.470 3.000
CJB H6* C6* H6*A 107.900 3.000
CJB H6* C6* O6* 109.470 3.000
CJB H6*A C6* O6* 109.470 3.000
CJB C6* O6* HO6* 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
CJB CONST_1 O4 C4 N3 C2 180.000 0.000 0
CJB CONST_2 C4 N3 C2 O2 180.000 0.000 0
CJB CONST_3 O4 C4 C5 C6 180.000 0.000 0
CJB CONST_4 C4 C5 C6 N1 0.000 0.000 0
CJB CONST_5 C5 C6 N1 C1* 180.000 0.000 0
CJB CONST_6 C6 N1 C2 N3 0.000 0.000 0
CJB var_1 C6 N1 C1* C2* -65.249 20.000 1
CJB var_2 N1 C1* O5* C5* 180.000 20.000 1
CJB var_3 N1 C1* C2* C3* 180.000 20.000 3
CJB var_4 C1* C2* O2* HO2* 179.941 20.000 1
CJB var_5 C1* C2* C3* C4* -60.000 20.000 3
CJB var_6 C2* C3* O3* HO3* 179.580 20.000 1
CJB var_7 C2* C3* C4* C5* 60.000 20.000 3
CJB var_8 C3* C4* O4* HO4* 60.361 20.000 1
CJB var_9 C3* C4* C5* C6* 180.000 20.000 3
CJB var_10 C4* C5* O5* C1* 60.000 20.000 1
CJB var_11 C4* C5* C6* O6* -175.061 20.000 3
CJB var_12 C5* C6* O6* HO6* -179.983 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
CJB chir_01 C1* N1 O5* C2* positiv
CJB chir_02 C5* O5* C6* C4* positiv
CJB chir_03 C4* C5* O4* C3* negativ
CJB chir_04 C3* C4* O3* C2* positiv
CJB chir_05 C2* C1* C3* O2* 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
CJB plan-1 N1 0.020
CJB plan-1 C2 0.020
CJB plan-1 C6 0.020
CJB plan-1 C1* 0.020
CJB plan-1 N3 0.020
CJB plan-1 C4 0.020
CJB plan-1 C5 0.020
CJB plan-1 O2 0.020
CJB plan-1 HN3 0.020
CJB plan-1 O4 0.020
CJB plan-1 H5 0.020
CJB plan-1 H6 0.020
# ------------------------------------------------------
|
