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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
ORX ORX 'N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPH' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORX
#
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
ORX OP3 O OP -0.666 0.000 0.000 0.000
ORX P P P 0.000 0.113 -0.915 -1.199
ORX OP1 O OP -0.666 -0.140 -2.344 -0.770
ORX OP2 O OP -0.666 1.502 -0.805 -1.789
ORX OP4 O O2 0.000 -0.974 -0.487 -2.305
ORX C5A C CH2 0.000 -2.258 -0.611 -1.693
ORX H5A1 H H 0.000 -2.310 0.046 -0.822
ORX H5A2 H H 0.000 -2.412 -1.645 -1.378
ORX C5 C CR6 0.000 -3.328 -0.222 -2.682
ORX C6 C CR16 0.000 -2.985 0.177 -3.960
ORX H6 H H 0.000 -1.942 0.209 -4.248
ORX N1 N NRD6 0.000 -3.911 0.520 -4.834
ORX C2 C CR6 0.000 -5.194 0.497 -4.529
ORX C2A C CH3 0.000 -6.212 0.898 -5.565
ORX H2A3 H H 0.000 -7.058 1.318 -5.085
ORX H2A2 H H 0.000 -5.787 1.613 -6.220
ORX H2A1 H H 0.000 -6.509 0.045 -6.118
ORX C3 C CR6 0.000 -5.614 0.114 -3.265
ORX O3 O OH1 0.000 -6.937 0.092 -2.955
ORX HO3 H H 0.000 -7.198 0.951 -2.596
ORX C4 C CR6 0.000 -4.663 -0.260 -2.321
ORX C4A C CH2 0.000 -5.076 -0.690 -0.936
ORX H4A1 H H 0.000 -4.349 -1.405 -0.546
ORX H4A2 H H 0.000 -6.061 -1.160 -0.980
ORX NA N NH1 0.000 -5.132 0.483 -0.056
ORX HNA H H 0.000 -4.930 1.439 -0.313
ORX CAA C CH1 0.000 -5.538 -0.001 1.270
ORX HAA H H 0.000 -6.176 -0.889 1.155
ORX CA C C 0.000 -4.313 -0.364 2.069
ORX OXT O OC -0.500 -4.374 -1.269 2.930
ORX OA O OC -0.500 -3.236 0.241 1.872
ORX CBA C CH2 0.000 -6.317 1.095 1.998
ORX HBA1 H H 0.000 -5.683 1.977 2.113
ORX HBA2 H H 0.000 -6.618 0.734 2.984
ORX CGA C CH2 0.000 -7.562 1.463 1.186
ORX HGA1 H H 0.000 -8.195 0.581 1.071
ORX HGA2 H H 0.000 -7.259 1.822 0.200
ORX CDA C CH2 0.000 -8.339 2.560 1.914
ORX HDA1 H H 0.000 -7.704 3.441 2.028
ORX HDA2 H H 0.000 -8.640 2.200 2.900
ORX NE N NH2 0.000 -9.533 2.913 1.135
ORX HNE2 H H 0.000 -9.729 2.444 0.258
ORX HNE1 H H 0.000 -10.169 3.628 1.469
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
ORX OP3 n/a P START
ORX P OP3 OP4 .
ORX OP1 P . .
ORX OP2 P . .
ORX OP4 P C5A .
ORX C5A OP4 C5 .
ORX H5A1 C5A . .
ORX H5A2 C5A . .
ORX C5 C5A C6 .
ORX C6 C5 N1 .
ORX H6 C6 . .
ORX N1 C6 C2 .
ORX C2 N1 C3 .
ORX C2A C2 H2A1 .
ORX H2A3 C2A . .
ORX H2A2 C2A . .
ORX H2A1 C2A . .
ORX C3 C2 C4 .
ORX O3 C3 HO3 .
ORX HO3 O3 . .
ORX C4 C3 C4A .
ORX C4A C4 NA .
ORX H4A1 C4A . .
ORX H4A2 C4A . .
ORX NA C4A CAA .
ORX HNA NA . .
ORX CAA NA CBA .
ORX HAA CAA . .
ORX CA CAA OA .
ORX OXT CA . .
ORX OA CA . .
ORX CBA CAA CGA .
ORX HBA1 CBA . .
ORX HBA2 CBA . .
ORX CGA CBA CDA .
ORX HGA1 CGA . .
ORX HGA2 CGA . .
ORX CDA CGA NE .
ORX HDA1 CDA . .
ORX HDA2 CDA . .
ORX NE CDA HNE1 .
ORX HNE2 NE . .
ORX HNE1 NE . END
ORX C4 C5 . 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
ORX OA CA deloc 1.250 0.020
ORX OXT CA deloc 1.250 0.020
ORX CA CAA single 1.500 0.020
ORX CAA NA single 1.450 0.020
ORX CBA CAA single 1.524 0.020
ORX HAA CAA single 1.099 0.020
ORX NA C4A single 1.450 0.020
ORX HNA NA single 1.010 0.020
ORX C4A C4 single 1.511 0.020
ORX H4A1 C4A single 1.092 0.020
ORX H4A2 C4A single 1.092 0.020
ORX C4 C5 double 1.487 0.020
ORX C4 C3 single 1.487 0.020
ORX C6 C5 single 1.390 0.020
ORX C5 C5A single 1.511 0.020
ORX N1 C6 double 1.337 0.020
ORX H6 C6 single 1.083 0.020
ORX C2 N1 single 1.350 0.020
ORX C3 C2 double 1.487 0.020
ORX C2A C2 single 1.506 0.020
ORX O3 C3 single 1.362 0.020
ORX HO3 O3 single 0.967 0.020
ORX H2A1 C2A single 1.059 0.020
ORX H2A2 C2A single 1.059 0.020
ORX H2A3 C2A single 1.059 0.020
ORX C5A OP4 single 1.426 0.020
ORX H5A1 C5A single 1.092 0.020
ORX H5A2 C5A single 1.092 0.020
ORX OP4 P single 1.610 0.020
ORX OP1 P deloc 1.510 0.020
ORX OP2 P deloc 1.510 0.020
ORX P OP3 deloc 1.510 0.020
ORX CGA CBA single 1.524 0.020
ORX HBA1 CBA single 1.092 0.020
ORX HBA2 CBA single 1.092 0.020
ORX CDA CGA single 1.524 0.020
ORX HGA1 CGA single 1.092 0.020
ORX HGA2 CGA single 1.092 0.020
ORX NE CDA single 1.450 0.020
ORX HDA1 CDA single 1.092 0.020
ORX HDA2 CDA single 1.092 0.020
ORX HNE1 NE single 1.010 0.020
ORX HNE2 NE 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
ORX OP3 P OP1 119.900 3.000
ORX OP3 P OP2 119.900 3.000
ORX OP3 P OP4 108.200 3.000
ORX OP1 P OP2 119.900 3.000
ORX OP1 P OP4 108.200 3.000
ORX OP2 P OP4 108.200 3.000
ORX P OP4 C5A 120.500 3.000
ORX OP4 C5A H5A1 109.470 3.000
ORX OP4 C5A H5A2 109.470 3.000
ORX OP4 C5A C5 109.470 3.000
ORX H5A1 C5A H5A2 107.900 3.000
ORX H5A1 C5A C5 109.470 3.000
ORX H5A2 C5A C5 109.470 3.000
ORX C5A C5 C6 120.000 3.000
ORX C5A C5 C4 120.000 3.000
ORX C6 C5 C4 120.000 3.000
ORX C5 C6 H6 120.000 3.000
ORX C5 C6 N1 120.000 3.000
ORX H6 C6 N1 120.000 3.000
ORX C6 N1 C2 120.000 3.000
ORX N1 C2 C2A 120.000 3.000
ORX N1 C2 C3 120.000 3.000
ORX C2A C2 C3 120.000 3.000
ORX C2 C2A H2A3 109.470 3.000
ORX C2 C2A H2A2 109.470 3.000
ORX C2 C2A H2A1 109.470 3.000
ORX H2A3 C2A H2A2 109.470 3.000
ORX H2A3 C2A H2A1 109.470 3.000
ORX H2A2 C2A H2A1 109.470 3.000
ORX C2 C3 O3 120.000 3.000
ORX C2 C3 C4 120.000 3.000
ORX O3 C3 C4 120.000 3.000
ORX C3 O3 HO3 109.470 3.000
ORX C3 C4 C4A 120.000 3.000
ORX C3 C4 C5 120.000 3.000
ORX C4A C4 C5 120.000 3.000
ORX C4 C4A H4A1 109.470 3.000
ORX C4 C4A H4A2 109.470 3.000
ORX C4 C4A NA 109.500 3.000
ORX H4A1 C4A H4A2 107.900 3.000
ORX H4A1 C4A NA 109.470 3.000
ORX H4A2 C4A NA 109.470 3.000
ORX C4A NA HNA 118.500 3.000
ORX C4A NA CAA 120.000 3.000
ORX HNA NA CAA 118.500 3.000
ORX NA CAA HAA 108.550 3.000
ORX NA CAA CA 111.600 3.000
ORX NA CAA CBA 110.000 3.000
ORX HAA CAA CA 108.810 3.000
ORX HAA CAA CBA 108.340 3.000
ORX CA CAA CBA 109.470 3.000
ORX CAA CA OXT 118.500 3.000
ORX CAA CA OA 118.500 3.000
ORX OXT CA OA 123.000 3.000
ORX CAA CBA HBA1 109.470 3.000
ORX CAA CBA HBA2 109.470 3.000
ORX CAA CBA CGA 111.000 3.000
ORX HBA1 CBA HBA2 107.900 3.000
ORX HBA1 CBA CGA 109.470 3.000
ORX HBA2 CBA CGA 109.470 3.000
ORX CBA CGA HGA1 109.470 3.000
ORX CBA CGA HGA2 109.470 3.000
ORX CBA CGA CDA 111.000 3.000
ORX HGA1 CGA HGA2 107.900 3.000
ORX HGA1 CGA CDA 109.470 3.000
ORX HGA2 CGA CDA 109.470 3.000
ORX CGA CDA HDA1 109.470 3.000
ORX CGA CDA HDA2 109.470 3.000
ORX CGA CDA NE 109.470 3.000
ORX HDA1 CDA HDA2 107.900 3.000
ORX HDA1 CDA NE 109.470 3.000
ORX HDA2 CDA NE 109.470 3.000
ORX CDA NE HNE2 120.000 3.000
ORX CDA NE HNE1 120.000 3.000
ORX HNE2 NE HNE1 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
ORX var_1 OP3 P OP4 C5A -59.989 20.000 1
ORX var_2 P OP4 C5A C5 179.987 20.000 1
ORX var_3 OP4 C5A C5 C6 0.027 20.000 2
ORX CONST_1 C5A C5 C6 N1 180.000 0.000 0
ORX CONST_2 C5 C6 N1 C2 0.000 0.000 0
ORX CONST_3 C6 N1 C2 C3 0.000 0.000 0
ORX var_4 N1 C2 C2A H2A1 90.039 20.000 1
ORX CONST_4 N1 C2 C3 C4 0.000 0.000 0
ORX var_5 C2 C3 O3 HO3 -90.486 20.000 1
ORX CONST_5 C2 C3 C4 C4A 180.000 0.000 0
ORX CONST_6 C3 C4 C5 C5A 180.000 0.000 0
ORX var_6 C3 C4 C4A NA -89.716 20.000 2
ORX var_7 C4 C4A NA CAA 179.990 20.000 3
ORX var_8 C4A NA CAA CBA -150.013 20.000 3
ORX var_9 NA CAA CA OA 30.037 20.000 3
ORX var_10 NA CAA CBA CGA 59.967 20.000 3
ORX var_11 CAA CBA CGA CDA -179.951 20.000 3
ORX var_12 CBA CGA CDA NE -179.982 20.000 3
ORX var_13 CGA CDA NE HNE1 -179.982 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
ORX chir_01 CAA CA NA CBA 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
ORX plan-1 CA 0.020
ORX plan-1 OA 0.020
ORX plan-1 OXT 0.020
ORX plan-1 CAA 0.020
ORX plan-2 NA 0.020
ORX plan-2 CAA 0.020
ORX plan-2 C4A 0.020
ORX plan-2 HNA 0.020
ORX plan-3 C4 0.020
ORX plan-3 C4A 0.020
ORX plan-3 C5 0.020
ORX plan-3 C3 0.020
ORX plan-3 C6 0.020
ORX plan-3 N1 0.020
ORX plan-3 C2 0.020
ORX plan-3 C5A 0.020
ORX plan-3 H6 0.020
ORX plan-3 C2A 0.020
ORX plan-3 O3 0.020
ORX plan-4 NE 0.020
ORX plan-4 CDA 0.020
ORX plan-4 HNE1 0.020
ORX plan-4 HNE2 0.020
# ------------------------------------------------------
|
