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# Created using JLigand 1.0.25
# and
# dictionary 5.28 ( 10/04/2011 )
# libcheck 5.1.14 ( 01/10/2010 )
# refmac 5.6.117 ( 13/06/2011 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: andrey.lebedev@stfc.ac.uk
#
global_
_lib_name mon_lib
_lib_version 5.28
_lib_update 10/04/2011
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
ADX ADX "ADENOSINE-5'-PHOSPHOSULFATE " . 39 27 .
data_comp_ADX
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
ADX O2A O OP -0.500 -1.110 -4.501 1.136
ADX PA P P 0.000 -2.328 -3.608 1.129
ADX O1A O OP -0.500 -3.255 -3.609 -0.062
ADX O3A O O2 0.000 -3.194 -3.916 2.452
ADX SB S ST 0.000 -3.911 -5.263 2.630
ADX O2B O OS -0.330 -2.936 -6.371 2.509
ADX O3B O OS -0.330 -4.956 -5.412 1.592
ADX O1B O OS -0.330 -4.540 -5.310 3.968
ADX "O5'" O O2 0.000 -1.837 -2.095 1.381
ADX "C5'" C CH2 0.000 -0.858 -1.500 0.530
ADX "H5'" H H 0.000 -1.267 -1.379 -0.475
ADX "H5''" H H 0.000 0.014 -2.153 0.462
ADX "C4'" C CH1 0.000 -0.438 -0.147 1.094
ADX "H4'" H H 0.000 -0.369 -0.233 2.187
ADX "C3'" C CH1 0.000 -1.393 0.992 0.759
ADX "H3'" H H 0.000 -1.948 0.751 -0.158
ADX "O3'" O OH1 0.000 -2.300 1.229 1.841
ADX "HO3'" H H 0.000 -2.903 0.478 1.926
ADX "C2'" C CH1 0.000 -0.497 2.193 0.494
ADX "H2'" H H 0.000 -0.656 2.546 -0.535
ADX "O2'" O OH1 0.000 -0.751 3.245 1.430
ADX "HO2'" H H 0.000 -1.631 3.614 1.269
ADX "C1'" C CH1 0.000 0.928 1.672 0.637
ADX "H1'" H H 0.000 1.311 1.963 1.625
ADX "O4'" O O2 0.000 0.827 0.247 0.565
ADX N9 N NR5 0.000 1.822 2.217 -0.423
ADX C4 C CR56 0.000 2.423 1.524 -1.401
ADX C5 C CR56 0.000 3.192 2.504 -2.185
ADX N7 N NRD5 0.000 2.988 3.701 -1.608
ADX C8 C CR15 0.000 2.160 3.516 -0.548
ADX H8 H H 0.000 1.818 4.304 0.111
ADX N3 N NRD6 0.000 2.461 0.220 -1.781
ADX C2 C CR16 0.000 3.181 -0.185 -2.847
ADX H2 H H 0.000 3.176 -1.237 -3.107
ADX N1 N NRD6 0.000 3.906 0.664 -3.606
ADX C6 C CR6 0.000 3.964 1.992 -3.346
ADX N6 N NH2 0.000 4.699 2.824 -4.121
ADX HN62 H H 0.000 5.217 2.457 -4.906
ADX HN61 H H 0.000 4.730 3.812 -3.913
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
ADX O2A PA deloc 1.510 0.020
ADX PA O1A deloc 1.510 0.020
ADX PA O3A single 1.610 0.020
ADX PA "O5'" single 1.610 0.020
ADX O3A SB single 1.535 0.020
ADX SB O2B deloc 1.480 0.020
ADX SB O3B deloc 1.480 0.020
ADX SB O1B deloc 1.480 0.020
ADX "O5'" "C5'" single 1.426 0.020
ADX "C5'" "H5'" single 1.092 0.020
ADX "C5'" "H5''" single 1.092 0.020
ADX "C5'" "C4'" single 1.524 0.020
ADX "C4'" "H4'" single 1.099 0.020
ADX "C4'" "C3'" single 1.524 0.020
ADX "C4'" "O4'" single 1.426 0.020
ADX "C3'" "H3'" single 1.099 0.020
ADX "C3'" "O3'" single 1.432 0.020
ADX "C3'" "C2'" single 1.524 0.020
ADX "O3'" "HO3'" single 0.967 0.020
ADX "C2'" "H2'" single 1.099 0.020
ADX "C2'" "O2'" single 1.432 0.020
ADX "C2'" "C1'" single 1.524 0.020
ADX "O2'" "HO2'" single 0.967 0.020
ADX "C1'" "H1'" single 1.099 0.020
ADX "C1'" "O4'" single 1.426 0.020
ADX "C1'" N9 single 1.485 0.020
ADX N9 C4 single 1.337 0.020
ADX N9 C8 single 1.337 0.020
ADX C4 C5 double 1.490 0.020
ADX C4 N3 single 1.355 0.020
ADX C5 N7 single 1.350 0.020
ADX C5 C6 single 1.490 0.020
ADX N7 C8 double 1.350 0.020
ADX C8 H8 single 1.083 0.020
ADX N3 C2 double 1.337 0.020
ADX C2 H2 single 1.083 0.020
ADX C2 N1 single 1.337 0.020
ADX N1 C6 double 1.350 0.020
ADX C6 N6 single 1.355 0.020
ADX N6 HN62 single 1.010 0.020
ADX N6 HN61 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
ADX O2A PA O1A 119.900 3.000
ADX O2A PA O3A 108.200 3.000
ADX O2A PA "O5'" 108.200 3.000
ADX PA O3A SB 120.000 3.000
ADX PA "O5'" "C5'" 120.500 3.000
ADX O1A PA O3A 108.200 3.000
ADX O1A PA "O5'" 108.200 3.000
ADX O3A PA "O5'" 102.600 3.000
ADX O3A SB O2B 109.500 3.000
ADX O3A SB O3B 109.500 3.000
ADX O3A SB O1B 109.500 3.000
ADX O2B SB O3B 109.500 3.000
ADX O2B SB O1B 109.500 3.000
ADX O3B SB O1B 109.500 3.000
ADX "O5'" "C5'" "H5'" 109.470 3.000
ADX "O5'" "C5'" "H5''" 109.470 3.000
ADX "O5'" "C5'" "C4'" 109.470 3.000
ADX "C5'" "C4'" "H4'" 108.340 3.000
ADX "C5'" "C4'" "C3'" 111.000 3.000
ADX "C5'" "C4'" "O4'" 109.470 3.000
ADX "H5'" "C5'" "H5''" 107.900 3.000
ADX "H5'" "C5'" "C4'" 109.470 3.000
ADX "H5''" "C5'" "C4'" 109.470 3.000
ADX "C4'" "C3'" "H3'" 108.340 3.000
ADX "C4'" "C3'" "O3'" 109.470 3.000
ADX "C4'" "C3'" "C2'" 111.000 3.000
ADX "C4'" "O4'" "C1'" 111.800 3.000
ADX "H4'" "C4'" "C3'" 108.340 3.000
ADX "H4'" "C4'" "O4'" 109.470 3.000
ADX "C3'" "C4'" "O4'" 109.470 3.000
ADX "C3'" "O3'" "HO3'" 109.470 3.000
ADX "C3'" "C2'" "H2'" 108.340 3.000
ADX "C3'" "C2'" "O2'" 109.470 3.000
ADX "C3'" "C2'" "C1'" 111.000 3.000
ADX "H3'" "C3'" "O3'" 109.470 3.000
ADX "H3'" "C3'" "C2'" 108.340 3.000
ADX "O3'" "C3'" "C2'" 109.470 3.000
ADX "C2'" "O2'" "HO2'" 109.470 3.000
ADX "C2'" "C1'" "H1'" 108.340 3.000
ADX "C2'" "C1'" "O4'" 109.470 3.000
ADX "C2'" "C1'" N9 109.470 3.000
ADX "H2'" "C2'" "O2'" 109.470 3.000
ADX "H2'" "C2'" "C1'" 108.340 3.000
ADX "O2'" "C2'" "C1'" 109.470 3.000
ADX "C1'" N9 C4 126.000 3.000
ADX "C1'" N9 C8 126.000 3.000
ADX "H1'" "C1'" "O4'" 109.470 3.000
ADX "H1'" "C1'" N9 109.470 3.000
ADX "O4'" "C1'" N9 109.470 3.000
ADX N9 C4 C5 108.000 3.000
ADX N9 C4 N3 132.000 3.000
ADX N9 C8 N7 108.000 3.000
ADX N9 C8 H8 126.000 3.000
ADX C4 N9 C8 108.000 3.000
ADX C4 C5 N7 108.000 3.000
ADX C4 C5 C6 120.000 3.000
ADX C4 N3 C2 120.000 3.000
ADX C5 C4 N3 120.000 3.000
ADX C5 N7 C8 108.000 3.000
ADX C5 C6 N1 120.000 3.000
ADX C5 C6 N6 120.000 3.000
ADX N7 C5 C6 132.000 3.000
ADX N7 C8 H8 126.000 3.000
ADX N3 C2 H2 120.000 3.000
ADX N3 C2 N1 120.000 3.000
ADX C2 N1 C6 120.000 3.000
ADX H2 C2 N1 120.000 3.000
ADX N1 C6 N6 120.000 3.000
ADX C6 N6 HN62 120.000 3.000
ADX C6 N6 HN61 120.000 3.000
ADX HN62 N6 HN61 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
ADX var_1 PA O3A SB O1B 175.000 20.000 1
ADX var_4 PA "O5'" "C5'" "C4'" 175.000 20.000 1
ADX var_3 O3A PA "O5'" "C5'" 175.000 20.000 1
ADX var_2 SB O3A PA "O5'" 175.000 20.000 1
ADX var_5 "O5'" "C5'" "C4'" "O4'" 175.000 20.000 3
ADX var_6 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ADX var_7 "C5'" "C4'" "O4'" "C1'" 180.000 20.000 1
ADX var_8 "C4'" "O4'" "C1'" N9 180.000 20.000 1
ADX var_9 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
ADX var_11 "O3'" "C3'" "C2'" "C1'" 120.000 20.000 3
ADX var_12 "HO3'" "O3'" "C3'" "C2'" 175.000 20.000 1
ADX var_10 "HO2'" "O2'" "C2'" "C1'" 175.000 20.000 1
ADX CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
ADX CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
ADX var_13 "O4'" "C1'" N9 C8 175.000 20.000 1
ADX CONST_10 N9 C4 N3 C2 180.000 0.000 0
ADX CONST_3 N9 C8 N7 C5 0.000 0.000 0
ADX CONST_9 C4 N3 C2 N1 0.000 0.000 0
ADX CONST_7 C5 C6 N1 C2 0.000 0.000 0
ADX CONST_6 C5 C6 N6 HN62 180.000 0.000 0
ADX CONST_11 N7 C5 C4 N3 180.000 0.000 0
ADX CONST_5 N7 C5 C6 N1 180.000 0.000 0
ADX CONST_4 C8 N7 C5 C6 180.000 0.000 0
ADX CONST_8 N3 C2 N1 C6 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
ADX chir_05 SB O3A O2B O3B both
ADX chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ADX chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ADX chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ADX chir_04 "C1'" "C2'" N9 "O4'" 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
ADX plan-2 C6 0.020
ADX plan-2 N6 0.020
ADX plan-2 HN62 0.020
ADX plan-2 HN61 0.020
ADX plan-1 "C1'" 0.020
ADX plan-1 N9 0.020
ADX plan-1 C4 0.020
ADX plan-1 C5 0.020
ADX plan-1 N7 0.020
ADX plan-1 C8 0.020
ADX plan-1 H8 0.020
ADX plan-1 N3 0.020
ADX plan-1 C2 0.020
ADX plan-1 H2 0.020
ADX plan-1 N1 0.020
ADX plan-1 C6 0.020
ADX plan-1 N6 0.020
ADX plan-1 HN62 0.020
ADX plan-1 HN61 0.020
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