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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
SFG SFG 'ADENOSYL-ORNITHINE ' non-polymer 49 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFG
#
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
SFG OXT O OC -0.500 0.000 0.000 0.000
SFG C C C 0.000 -0.251 0.196 1.210
SFG O O OC -0.500 0.418 1.029 1.861
SFG CA C CH1 0.000 -1.360 -0.571 1.883
SFG HA H H 0.000 -1.466 -1.555 1.407
SFG N N NH2 0.000 -1.039 -0.748 3.305
SFG HN2 H H 0.000 -0.137 -0.458 3.666
SFG HN1 H H 0.000 -1.717 -1.161 3.935
SFG CB C CH2 0.000 -2.672 0.204 1.748
SFG HB1 H H 0.000 -2.909 0.336 0.690
SFG HB2 H H 0.000 -2.566 1.183 2.221
SFG CG C CH2 0.000 -3.797 -0.574 2.431
SFG HG1 H H 0.000 -3.557 -0.706 3.488
SFG HG2 H H 0.000 -3.900 -1.553 1.957
SFG CD C CH1 0.000 -5.110 0.201 2.296
SFG HD H H 0.000 -5.350 0.333 1.232
SFG NE N NH2 0.000 -4.967 1.517 2.934
SFG HNE2 H H 0.000 -5.090 2.364 2.392
SFG HNE1 H H 0.000 -4.746 1.586 3.920
SFG "C5'" C CH2 0.000 -6.235 -0.578 2.979
SFG "H5'1" H H 0.000 -5.995 -0.710 4.037
SFG "H5'2" H H 0.000 -6.339 -1.557 2.506
SFG "C4'" C CH1 0.000 -7.547 0.197 2.845
SFG "H4'" H H 0.000 -7.444 1.188 3.309
SFG "C3'" C CH1 0.000 -8.688 -0.583 3.524
SFG "H3'" H H 0.000 -8.320 -1.544 3.909
SFG "O3'" O OH1 0.000 -9.272 0.186 4.578
SFG "HO3'" H H 0.000 -10.023 -0.297 4.950
SFG "C2'" C CH1 0.000 -9.716 -0.812 2.385
SFG "H2'" H H 0.000 -9.593 -1.811 1.942
SFG "O2'" O OH1 0.000 -11.051 -0.625 2.859
SFG "HO2'" H H 0.000 -11.269 -1.325 3.489
SFG "C1'" C CH1 0.000 -9.329 0.294 1.371
SFG "H1'" H H 0.000 -9.765 1.258 1.666
SFG "O4'" O O2 0.000 -7.888 0.340 1.457
SFG N9 N NR5 0.000 -9.754 -0.070 0.019
SFG C4 C CR56 0.000 -10.930 0.290 -0.589
SFG C5 C CR56 0.000 -10.897 -0.284 -1.871
SFG N7 N NRD5 0.000 -9.729 -0.961 -1.975
SFG C8 C CR15 0.000 -9.056 -0.837 -0.867
SFG H8 H H 0.000 -8.085 -1.277 -0.678
SFG N3 N NRD6 0.000 -11.983 1.020 -0.236
SFG C2 C CR16 0.000 -12.986 1.197 -1.068
SFG H2 H H 0.000 -13.831 1.794 -0.747
SFG N1 N NRD6 0.000 -13.003 0.673 -2.280
SFG C6 C CR6 0.000 -11.992 -0.067 -2.723
SFG N6 N NH2 0.000 -12.019 -0.613 -3.995
SFG HN62 H H 0.000 -11.246 -1.180 -4.329
SFG HN61 H H 0.000 -12.813 -0.453 -4.608
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
SFG OXT n/a C START
SFG C OXT CA .
SFG O C . .
SFG CA C CB .
SFG HA CA . .
SFG N CA HN1 .
SFG HN2 N . .
SFG HN1 N . .
SFG CB CA CG .
SFG HB1 CB . .
SFG HB2 CB . .
SFG CG CB CD .
SFG HG1 CG . .
SFG HG2 CG . .
SFG CD CG "C5'" .
SFG HD CD . .
SFG NE CD HNE1 .
SFG HNE2 NE . .
SFG HNE1 NE . .
SFG "C5'" CD "C4'" .
SFG "H5'1" "C5'" . .
SFG "H5'2" "C5'" . .
SFG "C4'" "C5'" "C3'" .
SFG "H4'" "C4'" . .
SFG "C3'" "C4'" "C2'" .
SFG "H3'" "C3'" . .
SFG "O3'" "C3'" "HO3'" .
SFG "HO3'" "O3'" . .
SFG "C2'" "C3'" "C1'" .
SFG "H2'" "C2'" . .
SFG "O2'" "C2'" "HO2'" .
SFG "HO2'" "O2'" . .
SFG "C1'" "C2'" N9 .
SFG "H1'" "C1'" . .
SFG "O4'" "C1'" . .
SFG N9 "C1'" C4 .
SFG C4 N9 N3 .
SFG C5 C4 N7 .
SFG N7 C5 C8 .
SFG C8 N7 H8 .
SFG H8 C8 . .
SFG N3 C4 C2 .
SFG C2 N3 N1 .
SFG H2 C2 . .
SFG N1 C2 C6 .
SFG C6 N1 N6 .
SFG N6 C6 HN61 .
SFG HN62 N6 . .
SFG HN61 N6 . END
SFG "C4'" "O4'" . ADD
SFG N9 C8 . ADD
SFG C5 C6 . 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
SFG N CA single 1.450 0.020
SFG HN1 N single 1.010 0.020
SFG HN2 N single 1.010 0.020
SFG CA C single 1.500 0.020
SFG CB CA single 1.524 0.020
SFG HA CA single 1.099 0.020
SFG O C deloc 1.250 0.020
SFG C OXT deloc 1.250 0.020
SFG CG CB single 1.524 0.020
SFG HB1 CB single 1.092 0.020
SFG HB2 CB single 1.092 0.020
SFG CD CG single 1.524 0.020
SFG HG1 CG single 1.092 0.020
SFG HG2 CG single 1.092 0.020
SFG NE CD single 1.450 0.020
SFG "C5'" CD single 1.524 0.020
SFG HD CD single 1.099 0.020
SFG HNE1 NE single 1.010 0.020
SFG HNE2 NE single 1.010 0.020
SFG "C4'" "C5'" single 1.524 0.020
SFG "H5'1" "C5'" single 1.092 0.020
SFG "H5'2" "C5'" single 1.092 0.020
SFG "C4'" "O4'" single 1.426 0.020
SFG "C3'" "C4'" single 1.524 0.020
SFG "H4'" "C4'" single 1.099 0.020
SFG "O4'" "C1'" single 1.426 0.020
SFG "O3'" "C3'" single 1.432 0.020
SFG "C2'" "C3'" single 1.524 0.020
SFG "H3'" "C3'" single 1.099 0.020
SFG "HO3'" "O3'" single 0.967 0.020
SFG "O2'" "C2'" single 1.432 0.020
SFG "C1'" "C2'" single 1.524 0.020
SFG "H2'" "C2'" single 1.099 0.020
SFG "HO2'" "O2'" single 0.967 0.020
SFG N9 "C1'" single 1.485 0.020
SFG "H1'" "C1'" single 1.099 0.020
SFG N9 C8 single 1.337 0.020
SFG C4 N9 single 1.337 0.020
SFG C8 N7 double 1.350 0.020
SFG H8 C8 single 1.083 0.020
SFG N7 C5 single 1.350 0.020
SFG C5 C6 single 1.490 0.020
SFG C5 C4 double 1.490 0.020
SFG N6 C6 single 1.355 0.020
SFG C6 N1 double 1.350 0.020
SFG HN61 N6 single 1.010 0.020
SFG HN62 N6 single 1.010 0.020
SFG N1 C2 single 1.337 0.020
SFG C2 N3 double 1.337 0.020
SFG H2 C2 single 1.083 0.020
SFG N3 C4 single 1.355 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
SFG OXT C O 123.000 3.000
SFG OXT C CA 118.500 3.000
SFG O C CA 118.500 3.000
SFG C CA HA 108.810 3.000
SFG C CA N 109.470 3.000
SFG C CA CB 109.470 3.000
SFG HA CA N 109.470 3.000
SFG HA CA CB 108.340 3.000
SFG N CA CB 109.470 3.000
SFG CA N HN2 120.000 3.000
SFG CA N HN1 120.000 3.000
SFG HN2 N HN1 120.000 3.000
SFG CA CB HB1 109.470 3.000
SFG CA CB HB2 109.470 3.000
SFG CA CB CG 111.000 3.000
SFG HB1 CB HB2 107.900 3.000
SFG HB1 CB CG 109.470 3.000
SFG HB2 CB CG 109.470 3.000
SFG CB CG HG1 109.470 3.000
SFG CB CG HG2 109.470 3.000
SFG CB CG CD 111.000 3.000
SFG HG1 CG HG2 107.900 3.000
SFG HG1 CG CD 109.470 3.000
SFG HG2 CG CD 109.470 3.000
SFG CG CD HD 108.340 3.000
SFG CG CD NE 109.470 3.000
SFG CG CD "C5'" 109.470 3.000
SFG HD CD NE 109.470 3.000
SFG HD CD "C5'" 108.340 3.000
SFG NE CD "C5'" 109.470 3.000
SFG CD NE HNE2 120.000 3.000
SFG CD NE HNE1 120.000 3.000
SFG HNE2 NE HNE1 120.000 3.000
SFG CD "C5'" "H5'1" 109.470 3.000
SFG CD "C5'" "H5'2" 109.470 3.000
SFG CD "C5'" "C4'" 111.000 3.000
SFG "H5'1" "C5'" "H5'2" 107.900 3.000
SFG "H5'1" "C5'" "C4'" 109.470 3.000
SFG "H5'2" "C5'" "C4'" 109.470 3.000
SFG "C5'" "C4'" "H4'" 108.340 3.000
SFG "C5'" "C4'" "C3'" 111.000 3.000
SFG "C5'" "C4'" "O4'" 109.470 3.000
SFG "H4'" "C4'" "C3'" 108.340 3.000
SFG "H4'" "C4'" "O4'" 109.470 3.000
SFG "C3'" "C4'" "O4'" 109.470 3.000
SFG "C4'" "C3'" "H3'" 108.340 3.000
SFG "C4'" "C3'" "O3'" 109.470 3.000
SFG "C4'" "C3'" "C2'" 111.000 3.000
SFG "H3'" "C3'" "O3'" 109.470 3.000
SFG "H3'" "C3'" "C2'" 108.340 3.000
SFG "O3'" "C3'" "C2'" 109.470 3.000
SFG "C3'" "O3'" "HO3'" 109.470 3.000
SFG "C3'" "C2'" "H2'" 108.340 3.000
SFG "C3'" "C2'" "O2'" 109.470 3.000
SFG "C3'" "C2'" "C1'" 111.000 3.000
SFG "H2'" "C2'" "O2'" 109.470 3.000
SFG "H2'" "C2'" "C1'" 108.340 3.000
SFG "O2'" "C2'" "C1'" 109.470 3.000
SFG "C2'" "O2'" "HO2'" 109.470 3.000
SFG "C2'" "C1'" "H1'" 108.340 3.000
SFG "C2'" "C1'" "O4'" 109.470 3.000
SFG "C2'" "C1'" N9 109.470 3.000
SFG "H1'" "C1'" "O4'" 109.470 3.000
SFG "H1'" "C1'" N9 109.470 3.000
SFG "O4'" "C1'" N9 109.470 3.000
SFG "C1'" "O4'" "C4'" 111.800 3.000
SFG "C1'" N9 C4 126.000 3.000
SFG "C1'" N9 C8 126.000 3.000
SFG C4 N9 C8 108.000 3.000
SFG N9 C4 C5 108.000 3.000
SFG N9 C4 N3 132.000 3.000
SFG C5 C4 N3 120.000 3.000
SFG C4 C5 N7 108.000 3.000
SFG C4 C5 C6 120.000 3.000
SFG N7 C5 C6 132.000 3.000
SFG C5 N7 C8 108.000 3.000
SFG N7 C8 H8 126.000 3.000
SFG N7 C8 N9 108.000 3.000
SFG H8 C8 N9 126.000 3.000
SFG C4 N3 C2 120.000 3.000
SFG N3 C2 H2 120.000 3.000
SFG N3 C2 N1 120.000 3.000
SFG H2 C2 N1 120.000 3.000
SFG C2 N1 C6 120.000 3.000
SFG N1 C6 N6 120.000 3.000
SFG N1 C6 C5 120.000 3.000
SFG N6 C6 C5 120.000 3.000
SFG C6 N6 HN62 120.000 3.000
SFG C6 N6 HN61 120.000 3.000
SFG 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
SFG var_1 OXT C CA CB -89.952 20.000 3
SFG var_2 C CA N HN1 173.806 20.000 1
SFG var_3 C CA CB CG 179.950 20.000 3
SFG var_4 CA CB CG CD 179.986 20.000 3
SFG var_5 CB CG CD "C5'" -179.969 20.000 3
SFG var_6 CG CD NE HNE1 -60.047 20.000 1
SFG var_7 CG CD "C5'" "C4'" 179.983 20.000 3
SFG var_8 CD "C5'" "C4'" "C3'" 179.693 20.000 3
SFG var_9 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SFG var_10 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SFG var_11 "C4'" "C3'" "O3'" "HO3'" 176.222 20.000 1
SFG var_12 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
SFG var_13 "C3'" "C2'" "O2'" "HO2'" -67.273 20.000 1
SFG var_14 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SFG var_15 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SFG var_16 "C2'" "C1'" N9 C4 94.024 20.000 1
SFG CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
SFG CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
SFG CONST_3 N9 C4 C5 N7 0.000 0.000 0
SFG CONST_4 C4 C5 C6 N1 0.000 0.000 0
SFG CONST_5 C4 C5 N7 C8 0.000 0.000 0
SFG CONST_6 C5 N7 C8 N9 0.000 0.000 0
SFG CONST_7 N9 C4 N3 C2 180.000 0.000 0
SFG CONST_8 C4 N3 C2 N1 0.000 0.000 0
SFG CONST_9 N3 C2 N1 C6 0.000 0.000 0
SFG CONST_10 C2 N1 C6 N6 180.000 0.000 0
SFG CONST_11 N1 C6 N6 HN61 0.155 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
SFG chir_01 CA N C CB positiv
SFG chir_02 CD CG NE "C5'" positiv
SFG chir_03 "C4'" "C5'" "O4'" "C3'" negativ
SFG chir_04 "C3'" "C4'" "O3'" "C2'" negativ
SFG chir_05 "C2'" "C3'" "O2'" "C1'" negativ
SFG chir_06 "C1'" "O4'" "C2'" N9 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
SFG plan-1 N 0.020
SFG plan-1 CA 0.020
SFG plan-1 HN1 0.020
SFG plan-1 HN2 0.020
SFG plan-2 C 0.020
SFG plan-2 CA 0.020
SFG plan-2 O 0.020
SFG plan-2 OXT 0.020
SFG plan-3 NE 0.020
SFG plan-3 CD 0.020
SFG plan-3 HNE1 0.020
SFG plan-3 HNE2 0.020
SFG plan-4 N9 0.020
SFG plan-4 "C1'" 0.020
SFG plan-4 C8 0.020
SFG plan-4 C4 0.020
SFG plan-4 N7 0.020
SFG plan-4 H8 0.020
SFG plan-4 C5 0.020
SFG plan-4 C6 0.020
SFG plan-4 N1 0.020
SFG plan-4 C2 0.020
SFG plan-4 N3 0.020
SFG plan-4 N6 0.020
SFG plan-4 H2 0.020
SFG plan-4 HN62 0.020
SFG plan-4 HN61 0.020
SFG plan-5 N6 0.020
SFG plan-5 C6 0.020
SFG plan-5 HN61 0.020
SFG plan-5 HN62 0.020
# ------------------------------------------------------
|
