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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
SAP SAP '. ' non-polymer 45 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAP
#
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
SAP O2A O OP -0.500 0.000 0.000 0.000
SAP PA P P 0.000 -1.125 -0.066 0.964
SAP O1A O OP -0.500 -1.398 1.289 1.500
SAP O3A O O2 0.000 -0.735 -1.051 2.175
SAP PB P P 0.000 0.579 -0.437 2.872
SAP O1B O OP -0.500 1.678 -0.363 1.879
SAP O2B O OP -0.500 0.279 0.925 3.378
SAP O3B O O2 0.000 1.027 -1.378 4.100
SAP PG P P 0.000 2.340 -0.706 4.747
SAP O2G O OH1 0.000 2.844 -1.600 5.986
SAP HOG2 H H 0.000 3.627 -1.333 6.487
SAP O3G O OH1 0.000 3.502 -0.622 3.637
SAP HOG3 H H 0.000 3.833 -1.431 3.223
SAP S1G S S1 0.000 1.929 1.009 5.345
SAP "O5'" O O2 0.000 -2.438 -0.624 0.220
SAP "C5'" C CH2 0.000 -2.731 0.288 -0.839
SAP "H5'1" H H 0.000 -1.883 0.332 -1.526
SAP "H5'2" H H 0.000 -2.912 1.281 -0.423
SAP "C4'" C CH1 0.000 -3.975 -0.185 -1.592
SAP "H4'" H H 0.000 -3.802 -1.179 -2.029
SAP "C3'" C CH1 0.000 -4.359 0.826 -2.694
SAP "H3'" H H 0.000 -3.974 1.825 -2.451
SAP "O3'" O OH1 0.000 -3.866 0.395 -3.964
SAP "HO3'" H H 0.000 -4.115 1.038 -4.641
SAP "C2'" C CH1 0.000 -5.906 0.824 -2.684
SAP "H2'" H H 0.000 -6.288 1.824 -2.434
SAP "O2'" O OH1 0.000 -6.415 0.396 -3.948
SAP "HO2'" H H 0.000 -6.124 1.009 -4.636
SAP "C1'" C CH1 0.000 -6.271 -0.185 -1.574
SAP "H1'" H H 0.000 -6.452 -1.179 -2.006
SAP "O4'" O O2 0.000 -5.116 -0.217 -0.707
SAP N9 N NR5 0.000 -7.450 0.272 -0.835
SAP C4 C CR56 0.000 -8.756 -0.039 -1.117
SAP C5 C CR56 0.000 -9.530 0.626 -0.152
SAP N7 N NRD5 0.000 -8.672 1.290 0.659
SAP C8 C CR15 0.000 -7.451 1.087 0.258
SAP H8 H H 0.000 -6.566 1.503 0.724
SAP N3 N NRD6 0.000 -9.367 -0.775 -2.040
SAP C2 C CR16 0.000 -10.679 -0.885 -2.049
SAP H2 H H 0.000 -11.146 -1.492 -2.815
SAP N1 N NRD6 0.000 -11.447 -0.283 -1.160
SAP C6 C CR6 0.000 -10.926 0.473 -0.200
SAP N6 N NH2 0.000 -11.739 1.099 0.728
SAP HN62 H H 0.000 -11.336 1.676 1.460
SAP HN61 H H 0.000 -12.748 0.989 0.688
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
SAP O2A n/a PA START
SAP PA O2A "O5'" .
SAP O1A PA . .
SAP O3A PA PB .
SAP PB O3A O3B .
SAP O1B PB . .
SAP O2B PB . .
SAP O3B PB PG .
SAP PG O3B S1G .
SAP O2G PG HOG2 .
SAP HOG2 O2G . .
SAP O3G PG HOG3 .
SAP HOG3 O3G . .
SAP S1G PG . .
SAP "O5'" PA "C5'" .
SAP "C5'" "O5'" "C4'" .
SAP "H5'1" "C5'" . .
SAP "H5'2" "C5'" . .
SAP "C4'" "C5'" "C3'" .
SAP "H4'" "C4'" . .
SAP "C3'" "C4'" "C2'" .
SAP "H3'" "C3'" . .
SAP "O3'" "C3'" "HO3'" .
SAP "HO3'" "O3'" . .
SAP "C2'" "C3'" "C1'" .
SAP "H2'" "C2'" . .
SAP "O2'" "C2'" "HO2'" .
SAP "HO2'" "O2'" . .
SAP "C1'" "C2'" N9 .
SAP "H1'" "C1'" . .
SAP "O4'" "C1'" . .
SAP N9 "C1'" C4 .
SAP C4 N9 N3 .
SAP C5 C4 N7 .
SAP N7 C5 C8 .
SAP C8 N7 H8 .
SAP H8 C8 . .
SAP N3 C4 C2 .
SAP C2 N3 N1 .
SAP H2 C2 . .
SAP N1 C2 C6 .
SAP C6 N1 N6 .
SAP N6 C6 HN61 .
SAP HN62 N6 . .
SAP HN61 N6 . END
SAP "C4'" "O4'" . ADD
SAP N9 C8 . ADD
SAP 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
SAP S1G PG double 1.950 0.020
SAP O2G PG single 1.610 0.020
SAP O3G PG single 1.610 0.020
SAP PG O3B single 1.610 0.020
SAP HOG2 O2G single 0.967 0.020
SAP HOG3 O3G single 0.967 0.020
SAP O1B PB deloc 1.510 0.020
SAP O2B PB deloc 1.510 0.020
SAP O3B PB single 1.610 0.020
SAP PB O3A single 1.610 0.020
SAP O1A PA deloc 1.510 0.020
SAP PA O2A deloc 1.510 0.020
SAP O3A PA single 1.610 0.020
SAP "O5'" PA single 1.610 0.020
SAP "C5'" "O5'" single 1.426 0.020
SAP "C4'" "C5'" single 1.524 0.020
SAP "H5'1" "C5'" single 1.092 0.020
SAP "H5'2" "C5'" single 1.092 0.020
SAP "C4'" "O4'" single 1.426 0.020
SAP "C3'" "C4'" single 1.524 0.020
SAP "H4'" "C4'" single 1.099 0.020
SAP "O4'" "C1'" single 1.426 0.020
SAP "O3'" "C3'" single 1.432 0.020
SAP "C2'" "C3'" single 1.524 0.020
SAP "H3'" "C3'" single 1.099 0.020
SAP "HO3'" "O3'" single 0.967 0.020
SAP "O2'" "C2'" single 1.432 0.020
SAP "C1'" "C2'" single 1.524 0.020
SAP "H2'" "C2'" single 1.099 0.020
SAP "HO2'" "O2'" single 0.967 0.020
SAP N9 "C1'" single 1.485 0.020
SAP "H1'" "C1'" single 1.099 0.020
SAP N9 C8 single 1.337 0.020
SAP C4 N9 single 1.337 0.020
SAP C8 N7 double 1.350 0.020
SAP H8 C8 single 1.083 0.020
SAP N7 C5 single 1.350 0.020
SAP C5 C6 single 1.490 0.020
SAP C5 C4 double 1.490 0.020
SAP N6 C6 single 1.355 0.020
SAP C6 N1 double 1.350 0.020
SAP HN61 N6 single 1.010 0.020
SAP HN62 N6 single 1.010 0.020
SAP N1 C2 single 1.337 0.020
SAP C2 N3 double 1.337 0.020
SAP H2 C2 single 1.083 0.020
SAP 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
SAP O2A PA O1A 119.900 3.000
SAP O2A PA O3A 108.200 3.000
SAP O2A PA "O5'" 108.200 3.000
SAP O1A PA O3A 108.200 3.000
SAP O1A PA "O5'" 108.200 3.000
SAP O3A PA "O5'" 102.600 3.000
SAP PA O3A PB 120.500 3.000
SAP O3A PB O1B 108.200 3.000
SAP O3A PB O2B 108.200 3.000
SAP O3A PB O3B 102.600 3.000
SAP O1B PB O2B 119.900 3.000
SAP O1B PB O3B 108.200 3.000
SAP O2B PB O3B 108.200 3.000
SAP PB O3B PG 120.500 3.000
SAP O3B PG O3G 109.500 3.000
SAP O3B PG O2G 109.500 3.000
SAP O3B PG S1G 109.500 3.000
SAP O3G PG O2G 109.500 3.000
SAP O3G PG S1G 109.500 3.000
SAP O2G PG S1G 109.500 3.000
SAP PG O3G HOG3 120.000 3.000
SAP PG O2G HOG2 120.000 3.000
SAP PA "O5'" "C5'" 120.500 3.000
SAP "O5'" "C5'" "H5'1" 109.470 3.000
SAP "O5'" "C5'" "H5'2" 109.470 3.000
SAP "O5'" "C5'" "C4'" 109.470 3.000
SAP "H5'1" "C5'" "H5'2" 107.900 3.000
SAP "H5'1" "C5'" "C4'" 109.470 3.000
SAP "H5'2" "C5'" "C4'" 109.470 3.000
SAP "C5'" "C4'" "H4'" 108.340 3.000
SAP "C5'" "C4'" "C3'" 111.000 3.000
SAP "C5'" "C4'" "O4'" 109.470 3.000
SAP "H4'" "C4'" "C3'" 108.340 3.000
SAP "H4'" "C4'" "O4'" 109.470 3.000
SAP "C3'" "C4'" "O4'" 109.470 3.000
SAP "C4'" "C3'" "H3'" 108.340 3.000
SAP "C4'" "C3'" "O3'" 109.470 3.000
SAP "C4'" "C3'" "C2'" 111.000 3.000
SAP "H3'" "C3'" "O3'" 109.470 3.000
SAP "H3'" "C3'" "C2'" 108.340 3.000
SAP "O3'" "C3'" "C2'" 109.470 3.000
SAP "C3'" "O3'" "HO3'" 109.470 3.000
SAP "C3'" "C2'" "H2'" 108.340 3.000
SAP "C3'" "C2'" "O2'" 109.470 3.000
SAP "C3'" "C2'" "C1'" 111.000 3.000
SAP "H2'" "C2'" "O2'" 109.470 3.000
SAP "H2'" "C2'" "C1'" 108.340 3.000
SAP "O2'" "C2'" "C1'" 109.470 3.000
SAP "C2'" "O2'" "HO2'" 109.470 3.000
SAP "C2'" "C1'" "H1'" 108.340 3.000
SAP "C2'" "C1'" "O4'" 109.470 3.000
SAP "C2'" "C1'" N9 109.470 3.000
SAP "H1'" "C1'" "O4'" 109.470 3.000
SAP "H1'" "C1'" N9 109.470 3.000
SAP "O4'" "C1'" N9 109.470 3.000
SAP "C1'" "O4'" "C4'" 111.800 3.000
SAP "C1'" N9 C4 126.000 3.000
SAP "C1'" N9 C8 126.000 3.000
SAP C4 N9 C8 108.000 3.000
SAP N9 C4 C5 108.000 3.000
SAP N9 C4 N3 132.000 3.000
SAP C5 C4 N3 120.000 3.000
SAP C4 C5 N7 108.000 3.000
SAP C4 C5 C6 120.000 3.000
SAP N7 C5 C6 132.000 3.000
SAP C5 N7 C8 108.000 3.000
SAP N7 C8 H8 126.000 3.000
SAP N7 C8 N9 108.000 3.000
SAP H8 C8 N9 126.000 3.000
SAP C4 N3 C2 120.000 3.000
SAP N3 C2 H2 120.000 3.000
SAP N3 C2 N1 120.000 3.000
SAP H2 C2 N1 120.000 3.000
SAP C2 N1 C6 120.000 3.000
SAP N1 C6 N6 120.000 3.000
SAP N1 C6 C5 120.000 3.000
SAP N6 C6 C5 120.000 3.000
SAP C6 N6 HN62 120.000 3.000
SAP C6 N6 HN61 120.000 3.000
SAP 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
SAP var_1 O2A PA O3A PB 59.992 20.000 1
SAP var_2 PA O3A PB O3B -179.999 20.000 1
SAP var_3 O3A PB O3B PG -179.997 20.000 1
SAP var_4 PB O3B PG S1G 60.017 20.000 1
SAP var_5 O3B PG O3G HOG3 -60.036 20.000 1
SAP var_6 O3B PG O2G HOG2 -179.989 20.000 1
SAP var_7 O2A PA "O5'" "C5'" -59.993 20.000 1
SAP var_8 PA "O5'" "C5'" "C4'" 179.995 20.000 1
SAP var_9 "O5'" "C5'" "C4'" "C3'" 176.907 20.000 3
SAP var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SAP var_11 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
SAP var_12 "C4'" "C3'" "O3'" "HO3'" -179.990 20.000 1
SAP var_13 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
SAP var_14 "C3'" "C2'" "O2'" "HO2'" -61.424 20.000 1
SAP var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SAP var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SAP var_17 "C2'" "C1'" N9 C4 91.500 20.000 1
SAP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
SAP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
SAP CONST_3 N9 C4 C5 N7 0.000 0.000 0
SAP CONST_4 C4 C5 C6 N1 0.000 0.000 0
SAP CONST_5 C4 C5 N7 C8 0.000 0.000 0
SAP CONST_6 C5 N7 C8 N9 0.000 0.000 0
SAP CONST_7 N9 C4 N3 C2 180.000 0.000 0
SAP CONST_8 C4 N3 C2 N1 0.000 0.000 0
SAP CONST_9 N3 C2 N1 C6 0.000 0.000 0
SAP CONST_10 C2 N1 C6 N6 180.000 0.000 0
SAP CONST_11 N1 C6 N6 HN61 0.023 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
SAP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
SAP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
SAP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
SAP chir_04 "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
SAP plan-1 N9 0.020
SAP plan-1 "C1'" 0.020
SAP plan-1 C8 0.020
SAP plan-1 C4 0.020
SAP plan-1 N7 0.020
SAP plan-1 H8 0.020
SAP plan-1 C5 0.020
SAP plan-1 C6 0.020
SAP plan-1 N1 0.020
SAP plan-1 C2 0.020
SAP plan-1 N3 0.020
SAP plan-1 N6 0.020
SAP plan-1 H2 0.020
SAP plan-1 HN62 0.020
SAP plan-1 HN61 0.020
SAP plan-2 N6 0.020
SAP plan-2 C6 0.020
SAP plan-2 HN61 0.020
SAP plan-2 HN62 0.020
# ------------------------------------------------------
|
