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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
C46 C46 '6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C46
#
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
C46 O2 O O 0.000 0.000 0.000 0.000
C46 C2 C CR6 0.000 -0.240 0.898 0.791
C46 N3 N NRD6 0.000 0.172 0.784 2.054
C46 C4 C CR6 0.000 -0.079 1.744 2.930
C46 C5 C CR6 0.000 -0.781 2.896 2.522
C46 CM5 C CH2 0.000 -1.072 3.985 3.520
C46 HM51 H H 0.000 -2.097 4.338 3.389
C46 HM52 H H 0.000 -0.380 4.816 3.369
C46 C7 C CH2 0.000 -0.899 3.426 4.936
C46 H7C1 H H 0.000 -1.684 2.693 5.136
C46 H7C2 H H 0.000 -0.972 4.241 5.660
C46 O4 O O2 0.000 0.380 2.800 5.049
C46 N4 N NH1 0.000 0.339 1.637 4.238
C46 H4 H H 0.000 0.614 0.741 4.615
C46 C6 C CR16 0.000 -1.187 3.002 1.238
C46 H6 H H 0.000 -1.728 3.878 0.903
C46 N1 N NR6 0.000 -0.904 1.989 0.371
C46 "C1'" C CH1 0.000 -1.332 2.086 -1.028
C46 "H1'" H H 0.000 -1.897 3.015 -1.191
C46 "O4'" O O2 0.000 -2.132 0.942 -1.391
C46 "C2'" C CH2 0.000 -0.109 2.030 -1.969
C46 "H2'1" H H 0.000 0.738 1.516 -1.511
C46 "H2'2" H H 0.000 0.203 3.023 -2.297
C46 "C3'" C CH1 0.000 -0.609 1.219 -3.184
C46 "H3'" H H 0.000 -0.018 0.300 -3.303
C46 "O3'" O OH1 0.000 -0.549 2.008 -4.374
C46 HA H H 0.000 0.371 2.237 -4.561
C46 "C4'" C CH1 0.000 -2.074 0.877 -2.835
C46 "H4'" H H 0.000 -2.754 1.619 -3.277
C46 "C5'" C CH2 0.000 -2.434 -0.528 -3.321
C46 "H5'1" H H 0.000 -1.741 -1.250 -2.884
C46 "H5'2" H H 0.000 -2.360 -0.566 -4.409
C46 "O5'" O O2 0.000 -3.768 -0.844 -2.922
C46 P P P 0.000 -4.076 -2.329 -3.462
C46 O1P O OP -0.666 -5.482 -2.727 -3.070
C46 O2P O OP -0.666 -3.089 -3.302 -2.855
C46 O3P O OP -0.666 -3.947 -2.353 -4.970
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
C46 O2 n/a C2 START
C46 C2 O2 N3 .
C46 N3 C2 C4 .
C46 C4 N3 C5 .
C46 C5 C4 C6 .
C46 CM5 C5 C7 .
C46 HM51 CM5 . .
C46 HM52 CM5 . .
C46 C7 CM5 O4 .
C46 H7C1 C7 . .
C46 H7C2 C7 . .
C46 O4 C7 N4 .
C46 N4 O4 H4 .
C46 H4 N4 . .
C46 C6 C5 N1 .
C46 H6 C6 . .
C46 N1 C6 "C1'" .
C46 "C1'" N1 "C2'" .
C46 "H1'" "C1'" . .
C46 "O4'" "C1'" . .
C46 "C2'" "C1'" "C3'" .
C46 "H2'1" "C2'" . .
C46 "H2'2" "C2'" . .
C46 "C3'" "C2'" "C4'" .
C46 "H3'" "C3'" . .
C46 "O3'" "C3'" HA .
C46 HA "O3'" . .
C46 "C4'" "C3'" "C5'" .
C46 "H4'" "C4'" . .
C46 "C5'" "C4'" "O5'" .
C46 "H5'1" "C5'" . .
C46 "H5'2" "C5'" . .
C46 "O5'" "C5'" P .
C46 P "O5'" O3P .
C46 O1P P . .
C46 O2P P . .
C46 O3P P . END
C46 "C4'" "O4'" . ADD
C46 N1 C2 . ADD
C46 C4 N4 . 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
C46 O1P P deloc 1.510 0.020
C46 O2P P deloc 1.510 0.020
C46 O3P P deloc 1.510 0.020
C46 P "O5'" single 1.610 0.020
C46 "O5'" "C5'" single 1.426 0.020
C46 "C5'" "C4'" single 1.524 0.020
C46 "H5'1" "C5'" single 1.092 0.020
C46 "H5'2" "C5'" single 1.092 0.020
C46 "C4'" "O4'" single 1.426 0.020
C46 "C4'" "C3'" single 1.524 0.020
C46 "H4'" "C4'" single 1.099 0.020
C46 "O4'" "C1'" single 1.426 0.020
C46 "O3'" "C3'" single 1.432 0.020
C46 "C3'" "C2'" single 1.524 0.020
C46 "H3'" "C3'" single 1.099 0.020
C46 HA "O3'" single 0.967 0.020
C46 "C2'" "C1'" single 1.524 0.020
C46 "H2'1" "C2'" single 1.092 0.020
C46 "H2'2" "C2'" single 1.092 0.020
C46 "C1'" N1 single 1.465 0.020
C46 "H1'" "C1'" single 1.099 0.020
C46 N1 C2 single 1.410 0.020
C46 N1 C6 single 1.337 0.020
C46 C2 O2 double 1.250 0.020
C46 N3 C2 single 1.350 0.020
C46 C4 N3 double 1.350 0.020
C46 C4 N4 single 1.350 0.020
C46 C5 C4 single 1.487 0.020
C46 N4 O4 single 1.335 0.020
C46 H4 N4 single 1.010 0.020
C46 C6 C5 double 1.390 0.020
C46 CM5 C5 single 1.511 0.020
C46 H6 C6 single 1.083 0.020
C46 C7 CM5 single 1.524 0.020
C46 HM51 CM5 single 1.092 0.020
C46 HM52 CM5 single 1.092 0.020
C46 O4 C7 single 1.426 0.020
C46 H7C1 C7 single 1.092 0.020
C46 H7C2 C7 single 1.092 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
C46 O2 C2 N3 120.000 3.000
C46 O2 C2 N1 120.000 3.000
C46 N3 C2 N1 120.000 3.000
C46 C2 N3 C4 120.000 3.000
C46 N3 C4 C5 120.000 3.000
C46 N3 C4 N4 120.000 3.000
C46 C5 C4 N4 120.000 3.000
C46 C4 C5 CM5 120.000 3.000
C46 C4 C5 C6 120.000 3.000
C46 CM5 C5 C6 120.000 3.000
C46 C5 CM5 HM51 109.470 3.000
C46 C5 CM5 HM52 109.470 3.000
C46 C5 CM5 C7 109.470 3.000
C46 HM51 CM5 HM52 107.900 3.000
C46 HM51 CM5 C7 109.470 3.000
C46 HM52 CM5 C7 109.470 3.000
C46 CM5 C7 H7C1 109.470 3.000
C46 CM5 C7 H7C2 109.470 3.000
C46 CM5 C7 O4 109.470 3.000
C46 H7C1 C7 H7C2 107.900 3.000
C46 H7C1 C7 O4 109.470 3.000
C46 H7C2 C7 O4 109.470 3.000
C46 C7 O4 N4 120.000 3.000
C46 O4 N4 H4 120.000 3.000
C46 O4 N4 C4 120.000 3.000
C46 H4 N4 C4 120.000 3.000
C46 C5 C6 H6 120.000 3.000
C46 C5 C6 N1 120.000 3.000
C46 H6 C6 N1 120.000 3.000
C46 C6 N1 "C1'" 120.000 3.000
C46 C6 N1 C2 120.000 3.000
C46 "C1'" N1 C2 120.000 3.000
C46 N1 "C1'" "H1'" 109.470 3.000
C46 N1 "C1'" "O4'" 109.470 3.000
C46 N1 "C1'" "C2'" 109.470 3.000
C46 "H1'" "C1'" "O4'" 109.470 3.000
C46 "H1'" "C1'" "C2'" 108.340 3.000
C46 "O4'" "C1'" "C2'" 109.470 3.000
C46 "C1'" "O4'" "C4'" 111.800 3.000
C46 "C1'" "C2'" "H2'1" 109.470 3.000
C46 "C1'" "C2'" "H2'2" 109.470 3.000
C46 "C1'" "C2'" "C3'" 111.000 3.000
C46 "H2'1" "C2'" "H2'2" 107.900 3.000
C46 "H2'1" "C2'" "C3'" 109.470 3.000
C46 "H2'2" "C2'" "C3'" 109.470 3.000
C46 "C2'" "C3'" "H3'" 108.340 3.000
C46 "C2'" "C3'" "O3'" 109.470 3.000
C46 "C2'" "C3'" "C4'" 111.000 3.000
C46 "H3'" "C3'" "O3'" 109.470 3.000
C46 "H3'" "C3'" "C4'" 108.340 3.000
C46 "O3'" "C3'" "C4'" 109.470 3.000
C46 "C3'" "O3'" HA 109.470 3.000
C46 "C3'" "C4'" "H4'" 108.340 3.000
C46 "C3'" "C4'" "C5'" 111.000 3.000
C46 "C3'" "C4'" "O4'" 109.470 3.000
C46 "H4'" "C4'" "C5'" 108.340 3.000
C46 "H4'" "C4'" "O4'" 109.470 3.000
C46 "C5'" "C4'" "O4'" 109.470 3.000
C46 "C4'" "C5'" "H5'1" 109.470 3.000
C46 "C4'" "C5'" "H5'2" 109.470 3.000
C46 "C4'" "C5'" "O5'" 109.470 3.000
C46 "H5'1" "C5'" "H5'2" 107.900 3.000
C46 "H5'1" "C5'" "O5'" 109.470 3.000
C46 "H5'2" "C5'" "O5'" 109.470 3.000
C46 "C5'" "O5'" P 120.500 3.000
C46 "O5'" P O1P 108.200 3.000
C46 "O5'" P O2P 108.200 3.000
C46 "O5'" P O3P 108.200 3.000
C46 O1P P O2P 119.900 3.000
C46 O1P P O3P 119.900 3.000
C46 O2P P O3P 119.900 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
C46 CONST_1 O2 C2 N3 C4 180.000 0.000 0
C46 CONST_2 C2 N3 C4 C5 0.000 0.000 0
C46 var_1 N3 C4 N4 O4 150.000 20.000 1
C46 CONST_3 N3 C4 C5 C6 0.000 0.000 0
C46 var_2 C4 C5 CM5 C7 -30.000 20.000 2
C46 var_3 C5 CM5 C7 O4 60.000 20.000 3
C46 var_4 CM5 C7 O4 N4 -60.000 20.000 1
C46 var_5 C7 O4 N4 C4 60.000 20.000 1
C46 CONST_4 C4 C5 C6 N1 0.000 0.000 0
C46 CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
C46 CONST_6 C6 N1 C2 O2 180.000 0.000 0
C46 var_6 C6 N1 "C1'" "C2'" 119.978 20.000 1
C46 var_7 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
C46 var_8 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
C46 var_9 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
C46 var_10 "C2'" "C3'" "O3'" HA 63.300 20.000 1
C46 var_11 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
C46 var_12 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
C46 var_13 "C3'" "C4'" "C5'" "O5'" 176.882 20.000 3
C46 var_14 "C4'" "C5'" "O5'" P -179.966 20.000 1
C46 var_15 "C5'" "O5'" P O3P -60.024 20.000 1
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
C46 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
C46 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
C46 chir_03 "C1'" "O4'" "C2'" N1 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
C46 plan-1 N1 0.020
C46 plan-1 "C1'" 0.020
C46 plan-1 C2 0.020
C46 plan-1 C6 0.020
C46 plan-1 N3 0.020
C46 plan-1 C4 0.020
C46 plan-1 C5 0.020
C46 plan-1 O2 0.020
C46 plan-1 N4 0.020
C46 plan-1 CM5 0.020
C46 plan-1 H6 0.020
C46 plan-1 H4 0.020
C46 plan-2 N4 0.020
C46 plan-2 C4 0.020
C46 plan-2 O4 0.020
C46 plan-2 H4 0.020
# ------------------------------------------------------
|
