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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
APW APW '"{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPP' non-polymer 42 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APW
#
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
APW O1B O O 0.000 0.000 0.000 0.000
APW PB P P 0.000 -0.981 -0.909 -0.634
APW O2B O O2 0.000 -0.257 -2.334 -1.009
APW MG MG MG 0.000 -1.839 -3.390 -1.035
APW N3B N NH2 0.000 -1.598 -0.198 -2.028
APW H3B2 H H 0.000 -1.574 -0.711 -2.887
APW H3B1 H H 0.000 -1.979 0.726 -1.975
APW O3A O O2 0.000 -2.180 -1.220 0.395
APW PA P P 0.000 -3.567 -1.482 -0.383
APW O2A O O2 0.000 -3.683 -3.093 -0.677
APW O1A O O 0.000 -3.572 -0.737 -1.663
APW "O5'" O O2 0.000 -4.804 -1.003 0.531
APW "C5'" C CH2 0.000 -5.986 -1.171 -0.254
APW "H5'1" H H 0.000 -6.092 -2.221 -0.533
APW "H5'2" H H 0.000 -5.911 -0.562 -1.158
APW "C4'" C CH1 0.000 -7.205 -0.731 0.560
APW "H4'" H H 0.000 -7.251 -1.285 1.508
APW "O4'" O O2 0.000 -7.157 0.690 0.810
APW "C1'" C CH1 0.000 -8.517 1.067 1.119
APW "H1'" H H 0.000 -8.764 0.793 2.154
APW "C2'" C CH1 0.000 -9.387 0.264 0.127
APW H1 H H 0.000 -9.613 0.868 -0.763
APW "O2'" O OH1 0.000 -10.595 -0.174 0.753
APW "H2'" H H 0.000 -11.096 -0.725 0.136
APW "C3'" C CH1 0.000 -8.502 -0.947 -0.251
APW "H3'" H H 0.000 -8.287 -0.945 -1.328
APW "O3'" O OH1 0.000 -9.134 -2.170 0.132
APW H2 H H 0.000 -9.943 -2.289 -0.383
APW N9 N NR5 0.000 -8.706 2.506 0.913
APW C8 C CR15 0.000 -7.944 3.314 0.124
APW H8 H H 0.000 -7.092 2.989 -0.460
APW N7 N NRD5 0.000 -8.393 4.535 0.174
APW C5 C CR56 0.000 -9.472 4.586 0.992
APW C6 C CR6 0.000 -10.337 5.604 1.424
APW N6 N NH2 0.000 -10.176 6.906 0.981
APW HN62 H H 0.000 -9.426 7.143 0.339
APW HN61 H H 0.000 -10.806 7.639 1.292
APW N1 N NRD6 0.000 -11.318 5.289 2.264
APW C2 C CR16 0.000 -11.480 4.050 2.692
APW H3 H H 0.000 -12.292 3.836 3.375
APW N3 N NRD6 0.000 -10.689 3.066 2.318
APW C4 C CR56 0.000 -9.682 3.285 1.482
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
APW O1B n/a PB START
APW PB O1B O3A .
APW O2B PB MG .
APW MG O2B . .
APW N3B PB H3B1 .
APW H3B2 N3B . .
APW H3B1 N3B . .
APW O3A PB PA .
APW PA O3A "O5'" .
APW O2A PA . .
APW O1A PA . .
APW "O5'" PA "C5'" .
APW "C5'" "O5'" "C4'" .
APW "H5'1" "C5'" . .
APW "H5'2" "C5'" . .
APW "C4'" "C5'" "O4'" .
APW "H4'" "C4'" . .
APW "O4'" "C4'" "C1'" .
APW "C1'" "O4'" N9 .
APW "H1'" "C1'" . .
APW "C2'" "C1'" "C3'" .
APW H1 "C2'" . .
APW "O2'" "C2'" "H2'" .
APW "H2'" "O2'" . .
APW "C3'" "C2'" "O3'" .
APW "H3'" "C3'" . .
APW "O3'" "C3'" H2 .
APW H2 "O3'" . .
APW N9 "C1'" C8 .
APW C8 N9 N7 .
APW H8 C8 . .
APW N7 C8 C5 .
APW C5 N7 C6 .
APW C6 C5 N1 .
APW N6 C6 HN61 .
APW HN62 N6 . .
APW HN61 N6 . .
APW N1 C6 C2 .
APW C2 N1 N3 .
APW H3 C2 . .
APW N3 C2 C4 .
APW C4 N3 . END
APW MG O2A . ADD
APW "C4'" "C3'" . ADD
APW N9 C4 . ADD
APW 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
APW MG O2A single 1.970 0.020
APW MG O2B single 1.970 0.020
APW O2A PA single 1.610 0.020
APW O1A PA double 1.480 0.020
APW PA O3A single 1.610 0.020
APW "O5'" PA single 1.610 0.020
APW O3A PB single 1.610 0.020
APW PB O1B double 1.480 0.020
APW O2B PB single 1.610 0.020
APW N3B PB single 1.750 0.020
APW H3B1 N3B single 1.010 0.020
APW H3B2 N3B single 1.010 0.020
APW "C5'" "O5'" single 1.426 0.020
APW "C4'" "C5'" single 1.524 0.020
APW "H5'1" "C5'" single 1.092 0.020
APW "H5'2" "C5'" single 1.092 0.020
APW "C4'" "C3'" single 1.524 0.020
APW "O4'" "C4'" single 1.426 0.020
APW "H4'" "C4'" single 1.099 0.020
APW "O3'" "C3'" single 1.432 0.020
APW "C3'" "C2'" single 1.524 0.020
APW "H3'" "C3'" single 1.099 0.020
APW H2 "O3'" single 0.967 0.020
APW "O2'" "C2'" single 1.432 0.020
APW "C2'" "C1'" single 1.524 0.020
APW H1 "C2'" single 1.099 0.020
APW "H2'" "O2'" single 0.967 0.020
APW "C1'" "O4'" single 1.426 0.020
APW N9 "C1'" single 1.485 0.020
APW "H1'" "C1'" single 1.099 0.020
APW N9 C4 single 1.337 0.020
APW C8 N9 single 1.337 0.020
APW C4 C5 single 1.490 0.020
APW C4 N3 double 1.355 0.020
APW C5 N7 single 1.350 0.020
APW C6 C5 double 1.490 0.020
APW N7 C8 double 1.350 0.020
APW H8 C8 single 1.083 0.020
APW N3 C2 single 1.337 0.020
APW C2 N1 double 1.337 0.020
APW H3 C2 single 1.083 0.020
APW N1 C6 single 1.350 0.020
APW N6 C6 single 1.355 0.020
APW HN61 N6 single 1.010 0.020
APW HN62 N6 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
APW O1B PB O2B 109.500 3.000
APW O1B PB N3B 109.500 3.000
APW O1B PB O3A 109.500 3.000
APW O2B PB N3B 109.500 3.000
APW O2B PB O3A 102.600 3.000
APW N3B PB O3A 109.500 3.000
APW PB O2B MG 120.000 3.000
APW O2B MG O2A 144.000 3.000
APW PB N3B H3B2 120.000 3.000
APW PB N3B H3B1 120.000 3.000
APW H3B2 N3B H3B1 120.000 3.000
APW PB O3A PA 120.500 3.000
APW O3A PA O2A 102.600 3.000
APW O3A PA O1A 109.500 3.000
APW O3A PA "O5'" 102.600 3.000
APW O2A PA O1A 109.500 3.000
APW O2A PA "O5'" 102.600 3.000
APW O1A PA "O5'" 109.500 3.000
APW PA O2A MG 120.000 3.000
APW PA "O5'" "C5'" 120.500 3.000
APW "O5'" "C5'" "H5'1" 109.470 3.000
APW "O5'" "C5'" "H5'2" 109.470 3.000
APW "O5'" "C5'" "C4'" 109.470 3.000
APW "H5'1" "C5'" "H5'2" 107.900 3.000
APW "H5'1" "C5'" "C4'" 109.470 3.000
APW "H5'2" "C5'" "C4'" 109.470 3.000
APW "C5'" "C4'" "H4'" 108.340 3.000
APW "C5'" "C4'" "O4'" 109.470 3.000
APW "C5'" "C4'" "C3'" 111.000 3.000
APW "H4'" "C4'" "O4'" 109.470 3.000
APW "H4'" "C4'" "C3'" 108.340 3.000
APW "O4'" "C4'" "C3'" 109.470 3.000
APW "C4'" "O4'" "C1'" 111.800 3.000
APW "O4'" "C1'" "H1'" 109.470 3.000
APW "O4'" "C1'" "C2'" 109.470 3.000
APW "O4'" "C1'" N9 109.470 3.000
APW "H1'" "C1'" "C2'" 108.340 3.000
APW "H1'" "C1'" N9 109.470 3.000
APW "C2'" "C1'" N9 109.470 3.000
APW "C1'" "C2'" H1 108.340 3.000
APW "C1'" "C2'" "O2'" 109.470 3.000
APW "C1'" "C2'" "C3'" 111.000 3.000
APW H1 "C2'" "O2'" 109.470 3.000
APW H1 "C2'" "C3'" 108.340 3.000
APW "O2'" "C2'" "C3'" 109.470 3.000
APW "C2'" "O2'" "H2'" 109.470 3.000
APW "C2'" "C3'" "H3'" 108.340 3.000
APW "C2'" "C3'" "O3'" 109.470 3.000
APW "C2'" "C3'" "C4'" 111.000 3.000
APW "H3'" "C3'" "O3'" 109.470 3.000
APW "H3'" "C3'" "C4'" 108.340 3.000
APW "O3'" "C3'" "C4'" 109.470 3.000
APW "C3'" "O3'" H2 109.470 3.000
APW "C1'" N9 C8 126.000 3.000
APW "C1'" N9 C4 126.000 3.000
APW C8 N9 C4 108.000 3.000
APW N9 C8 H8 126.000 3.000
APW N9 C8 N7 108.000 3.000
APW H8 C8 N7 126.000 3.000
APW C8 N7 C5 108.000 3.000
APW N7 C5 C6 132.000 3.000
APW N7 C5 C4 108.000 3.000
APW C6 C5 C4 120.000 3.000
APW C5 C6 N6 120.000 3.000
APW C5 C6 N1 120.000 3.000
APW N6 C6 N1 120.000 3.000
APW C6 N6 HN62 120.000 3.000
APW C6 N6 HN61 120.000 3.000
APW HN62 N6 HN61 120.000 3.000
APW C6 N1 C2 120.000 3.000
APW N1 C2 H3 120.000 3.000
APW N1 C2 N3 120.000 3.000
APW H3 C2 N3 120.000 3.000
APW C2 N3 C4 120.000 3.000
APW N3 C4 N9 132.000 3.000
APW N3 C4 C5 120.000 3.000
APW N9 C4 C5 108.000 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
APW var_1 O1B PB O2B MG 150.000 20.000 1
APW var_2 PB O2B MG O2A 0.000 20.000 1
APW var_3 PA O2A MG O2B 0.000 20.000 1
APW var_4 O1B PB N3B H3B1 -52.414 20.000 1
APW var_5 O1B PB O3A PA 150.000 20.000 1
APW var_6 PB O3A PA "O5'" -150.000 20.000 1
APW var_7 O3A PA O2A MG -30.000 20.000 1
APW var_8 O3A PA "O5'" "C5'" 175.806 20.000 1
APW var_9 PA "O5'" "C5'" "C4'" -179.988 20.000 1
APW var_10 "O5'" "C5'" "C4'" "O4'" 66.380 20.000 3
APW var_11 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
APW var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
APW var_13 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
APW var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
APW var_15 "C1'" "C2'" "O2'" "H2'" -176.111 20.000 1
APW var_16 "C1'" "C2'" "C3'" "O3'" 120.000 20.000 3
APW var_17 "C2'" "C3'" "O3'" H2 65.251 20.000 1
APW var_18 "O4'" "C1'" N9 C8 22.039 20.000 1
APW CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
APW CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
APW CONST_3 N9 C8 N7 C5 0.000 0.000 0
APW CONST_4 C8 N7 C5 C6 180.000 0.000 0
APW CONST_5 N7 C5 C6 N1 180.000 0.000 0
APW CONST_6 C5 C6 N6 HN61 179.724 0.000 0
APW CONST_7 C5 C6 N1 C2 0.000 0.000 0
APW CONST_8 C6 N1 C2 N3 0.000 0.000 0
APW CONST_9 N1 C2 N3 C4 0.000 0.000 0
APW CONST_10 C2 N3 C4 N9 180.000 0.000 0
APW CONST_11 N3 C4 C5 N7 180.000 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
APW chir_01 "C4'" "C5'" "C3'" "O4'" positiv
. . . . .
APW chir_02 "C3'" "C4'" "O3'" "C2'" negativ
. . . . .
APW chir_03 "C2'" "C3'" "O2'" "C1'" negativ
. . . . .
APW chir_04 "C1'" "C2'" "O4'" N9 negativ
. . . . .
APW chir_05 MG . . O2B cross5
. O2A . . .
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
APW plan-1 N3B 0.020
APW plan-1 PB 0.020
APW plan-1 H3B1 0.020
APW plan-1 H3B2 0.020
APW plan-2 N9 0.020
APW plan-2 "C1'" 0.020
APW plan-2 C4 0.020
APW plan-2 C8 0.020
APW plan-2 N7 0.020
APW plan-2 C5 0.020
APW plan-2 N3 0.020
APW plan-2 C2 0.020
APW plan-2 N1 0.020
APW plan-2 C6 0.020
APW plan-2 H8 0.020
APW plan-2 H3 0.020
APW plan-2 N6 0.020
APW plan-2 HN62 0.020
APW plan-2 HN61 0.020
APW plan-3 N6 0.020
APW plan-3 C6 0.020
APW plan-3 HN61 0.020
APW plan-3 HN62 0.020
# ------------------------------------------------------
|
