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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
C42 C42 '3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPH' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C42
#
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
C42 O3P O OP -0.666 0.000 0.000 0.000
C42 P P P 0.000 -1.256 0.217 -0.815
C42 O1P O OP -0.666 -0.957 1.159 -1.960
C42 O2P O OP -0.666 -1.736 -1.108 -1.365
C42 "O5'" O O2 0.000 -2.400 0.855 0.120
C42 "C5'" C CH2 0.000 -2.637 -0.076 1.177
C42 "H5'1" H H 0.000 -1.714 -0.228 1.740
C42 "H5'2" H H 0.000 -2.966 -1.028 0.755
C42 "C4'" C CH1 0.000 -3.720 0.473 2.108
C42 "H4'" H H 0.000 -3.396 1.426 2.549
C42 "C3'" C CH1 0.000 -4.054 -0.547 3.218
C42 "H3'" H H 0.000 -3.799 -1.566 2.894
C42 N N NH2 0.000 -3.344 -0.210 4.459
C42 HN2 H H 0.000 -2.714 0.584 4.488
C42 HN1 H H 0.000 -3.478 -0.768 5.294
C42 "C2'" C CH2 0.000 -5.579 -0.409 3.413
C42 "H2'2" H H 0.000 -5.836 -0.083 4.423
C42 "H2'1" H H 0.000 -6.107 -1.337 3.186
C42 "O4'" O O2 0.000 -4.960 0.649 1.386
C42 "C1'" C CH1 0.000 -5.991 0.681 2.398
C42 "H1'" H H 0.000 -6.018 1.666 2.885
C42 N1 N NR6 0.000 -7.295 0.365 1.812
C42 C6 C CR16 0.000 -8.334 1.234 1.963
C42 H6 H H 0.000 -8.199 2.157 2.514
C42 C5 C CR16 0.000 -9.535 0.932 1.418
C42 H5 H H 0.000 -10.375 1.607 1.528
C42 C4 C CR6 0.000 -9.676 -0.276 0.705
C42 N4 N NH2 0.000 -10.885 -0.608 0.140
C42 H4N2 H H 0.000 -11.682 0.013 0.232
C42 H4N1 H H 0.000 -10.990 -1.476 -0.374
C42 N3 N NRD6 0.000 -8.637 -1.091 0.584
C42 C2 C CR6 0.000 -7.460 -0.777 1.122
C42 O2 O O 0.000 -6.519 -1.543 0.997
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
C42 O3P n/a P START
C42 P O3P "O5'" .
C42 O1P P . .
C42 O2P P . .
C42 "O5'" P "C5'" .
C42 "C5'" "O5'" "C4'" .
C42 "H5'1" "C5'" . .
C42 "H5'2" "C5'" . .
C42 "C4'" "C5'" "O4'" .
C42 "H4'" "C4'" . .
C42 "C3'" "C4'" "C2'" .
C42 "H3'" "C3'" . .
C42 N "C3'" HN1 .
C42 HN2 N . .
C42 HN1 N . .
C42 "C2'" "C3'" "H2'1" .
C42 "H2'2" "C2'" . .
C42 "H2'1" "C2'" . .
C42 "O4'" "C4'" "C1'" .
C42 "C1'" "O4'" N1 .
C42 "H1'" "C1'" . .
C42 N1 "C1'" C6 .
C42 C6 N1 C5 .
C42 H6 C6 . .
C42 C5 C6 C4 .
C42 H5 C5 . .
C42 C4 C5 N3 .
C42 N4 C4 H4N1 .
C42 H4N2 N4 . .
C42 H4N1 N4 . .
C42 N3 C4 C2 .
C42 C2 N3 O2 .
C42 O2 C2 . END
C42 N1 C2 . ADD
C42 "C1'" "C2'" . 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
C42 N1 C2 single 1.410 0.020
C42 C6 N1 single 1.337 0.020
C42 N1 "C1'" single 1.465 0.020
C42 C2 N3 single 1.350 0.020
C42 O2 C2 double 1.250 0.020
C42 N3 C4 double 1.350 0.020
C42 C4 C5 single 1.390 0.020
C42 N4 C4 single 1.355 0.020
C42 C5 C6 double 1.390 0.020
C42 H5 C5 single 1.083 0.020
C42 H6 C6 single 1.083 0.020
C42 H4N1 N4 single 1.010 0.020
C42 H4N2 N4 single 1.010 0.020
C42 "C1'" "C2'" single 1.524 0.020
C42 "C1'" "O4'" single 1.426 0.020
C42 "H1'" "C1'" single 1.099 0.020
C42 "C2'" "C3'" single 1.524 0.020
C42 "H2'1" "C2'" single 1.092 0.020
C42 "H2'2" "C2'" single 1.092 0.020
C42 "C3'" "C4'" single 1.524 0.020
C42 N "C3'" single 1.450 0.020
C42 "H3'" "C3'" single 1.099 0.020
C42 "O4'" "C4'" single 1.426 0.020
C42 "C4'" "C5'" single 1.524 0.020
C42 "H4'" "C4'" single 1.099 0.020
C42 "C5'" "O5'" single 1.426 0.020
C42 "H5'1" "C5'" single 1.092 0.020
C42 "H5'2" "C5'" single 1.092 0.020
C42 "O5'" P single 1.610 0.020
C42 O1P P deloc 1.510 0.020
C42 O2P P deloc 1.510 0.020
C42 P O3P deloc 1.510 0.020
C42 HN1 N single 1.010 0.020
C42 HN2 N 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
C42 O3P P O1P 119.900 3.000
C42 O3P P O2P 119.900 3.000
C42 O3P P "O5'" 108.200 3.000
C42 O1P P O2P 119.900 3.000
C42 O1P P "O5'" 108.200 3.000
C42 O2P P "O5'" 108.200 3.000
C42 P "O5'" "C5'" 120.500 3.000
C42 "O5'" "C5'" "H5'1" 109.470 3.000
C42 "O5'" "C5'" "H5'2" 109.470 3.000
C42 "O5'" "C5'" "C4'" 109.470 3.000
C42 "H5'1" "C5'" "H5'2" 107.900 3.000
C42 "H5'1" "C5'" "C4'" 109.470 3.000
C42 "H5'2" "C5'" "C4'" 109.470 3.000
C42 "C5'" "C4'" "H4'" 108.340 3.000
C42 "C5'" "C4'" "C3'" 111.000 3.000
C42 "C5'" "C4'" "O4'" 109.470 3.000
C42 "H4'" "C4'" "C3'" 108.340 3.000
C42 "H4'" "C4'" "O4'" 109.470 3.000
C42 "C3'" "C4'" "O4'" 109.470 3.000
C42 "C4'" "C3'" "H3'" 108.340 3.000
C42 "C4'" "C3'" N 109.470 3.000
C42 "C4'" "C3'" "C2'" 111.000 3.000
C42 "H3'" "C3'" N 109.470 3.000
C42 "H3'" "C3'" "C2'" 108.340 3.000
C42 N "C3'" "C2'" 109.470 3.000
C42 "C3'" N HN2 120.000 3.000
C42 "C3'" N HN1 120.000 3.000
C42 HN2 N HN1 120.000 3.000
C42 "C3'" "C2'" "H2'2" 109.470 3.000
C42 "C3'" "C2'" "H2'1" 109.470 3.000
C42 "C3'" "C2'" "C1'" 111.000 3.000
C42 "H2'2" "C2'" "H2'1" 107.900 3.000
C42 "H2'2" "C2'" "C1'" 109.470 3.000
C42 "H2'1" "C2'" "C1'" 109.470 3.000
C42 "C4'" "O4'" "C1'" 111.800 3.000
C42 "O4'" "C1'" "H1'" 109.470 3.000
C42 "O4'" "C1'" N1 109.470 3.000
C42 "O4'" "C1'" "C2'" 109.470 3.000
C42 "H1'" "C1'" N1 109.470 3.000
C42 "H1'" "C1'" "C2'" 108.340 3.000
C42 N1 "C1'" "C2'" 109.470 3.000
C42 "C1'" N1 C6 120.000 3.000
C42 "C1'" N1 C2 120.000 3.000
C42 C6 N1 C2 120.000 3.000
C42 N1 C6 H6 120.000 3.000
C42 N1 C6 C5 120.000 3.000
C42 H6 C6 C5 120.000 3.000
C42 C6 C5 H5 120.000 3.000
C42 C6 C5 C4 120.000 3.000
C42 H5 C5 C4 120.000 3.000
C42 C5 C4 N4 120.000 3.000
C42 C5 C4 N3 120.000 3.000
C42 N4 C4 N3 120.000 3.000
C42 C4 N4 H4N2 120.000 3.000
C42 C4 N4 H4N1 120.000 3.000
C42 H4N2 N4 H4N1 120.000 3.000
C42 C4 N3 C2 120.000 3.000
C42 N3 C2 O2 120.000 3.000
C42 N3 C2 N1 120.000 3.000
C42 O2 C2 N1 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
C42 var_1 O3P P "O5'" "C5'" -60.012 20.000 1
C42 var_2 P "O5'" "C5'" "C4'" 179.987 20.000 1
C42 var_3 "O5'" "C5'" "C4'" "O4'" 61.467 20.000 3
C42 var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
C42 var_5 "C4'" "C3'" N HN1 178.152 20.000 1
C42 var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
C42 var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
C42 var_8 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
C42 var_9 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
C42 var_10 "O4'" "C1'" N1 C6 -124.564 20.000 1
C42 CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
C42 CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
C42 CONST_3 N1 C6 C5 C4 0.000 0.000 0
C42 CONST_4 C6 C5 C4 N3 0.000 0.000 0
C42 CONST_5 C5 C4 N4 H4N1 179.991 0.000 0
C42 CONST_6 C5 C4 N3 C2 0.000 0.000 0
C42 CONST_7 C4 N3 C2 O2 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
C42 chir_01 "C1'" N1 "C2'" "O4'" negativ
C42 chir_02 "C3'" "C2'" "C4'" N negativ
C42 chir_03 "C4'" "C3'" "O4'" "C5'" 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
C42 plan-1 N1 0.020
C42 plan-1 C2 0.020
C42 plan-1 C6 0.020
C42 plan-1 "C1'" 0.020
C42 plan-1 N3 0.020
C42 plan-1 C4 0.020
C42 plan-1 C5 0.020
C42 plan-1 O2 0.020
C42 plan-1 N4 0.020
C42 plan-1 H5 0.020
C42 plan-1 H6 0.020
C42 plan-1 H4N2 0.020
C42 plan-1 H4N1 0.020
C42 plan-2 N4 0.020
C42 plan-2 C4 0.020
C42 plan-2 H4N1 0.020
C42 plan-2 H4N2 0.020
C42 plan-3 N 0.020
C42 plan-3 "C3'" 0.020
C42 plan-3 HN1 0.020
C42 plan-3 HN2 0.020
# ------------------------------------------------------
|
