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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
RDL RDL '6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE ' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RDL
#
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
RDL O2 O O 0.000 0.000 0.000 0.000
RDL C2 C CR6 0.000 -0.976 -0.094 -0.720
RDL N3 N NR16 0.000 -0.835 -0.609 -1.954
RDL HN3 H H 0.000 0.102 -0.925 -2.276
RDL C4 C CR6 0.000 -1.896 -0.720 -2.779
RDL O4 O O 0.000 -1.759 -1.189 -3.896
RDL C5 C CR66 0.000 -3.169 -0.302 -2.329
RDL N6 N NR16 0.000 -4.279 -0.416 -3.167
RDL HN6 H H 0.000 -4.173 -0.810 -4.123
RDL C7 C CR6 0.000 -5.491 -0.013 -2.729
RDL O7 O O 0.000 -6.468 -0.106 -3.445
RDL C8 C CR6 0.000 -5.609 0.546 -1.353
RDL O8 O O 0.000 -6.687 0.918 -0.931
RDL N1 N NR16 0.000 -2.172 0.319 -0.265
RDL HN1 H H 0.000 -2.252 0.712 0.694
RDL C10 C CR66 0.000 -3.292 0.223 -1.061
RDL N9 N NR6 0.000 -4.508 0.636 -0.582
RDL C11 C CH2 0.000 -4.608 1.184 0.772
RDL H111 H H 0.000 -5.417 1.917 0.808
RDL H112 H H 0.000 -3.666 1.670 1.038
RDL C12 C CH1 0.000 -4.897 0.052 1.760
RDL H121 H H 0.000 -4.082 -0.684 1.723
RDL O12 O OH1 0.000 -6.128 -0.582 1.410
RDL H12O H H 0.000 -6.845 0.066 1.444
RDL C13 C CH1 0.000 -5.003 0.625 3.174
RDL H131 H H 0.000 -5.819 1.361 3.211
RDL O13 O OH1 0.000 -3.772 1.261 3.524
RDL H13O H H 0.000 -3.055 0.614 3.492
RDL C14 C CH1 0.000 -5.292 -0.506 4.163
RDL H141 H H 0.000 -4.477 -1.242 4.126
RDL O14 O OH1 0.000 -6.522 -1.141 3.813
RDL H14O H H 0.000 -7.239 -0.494 3.846
RDL C15 C CH2 0.000 -5.397 0.066 5.577
RDL H151 H H 0.000 -6.207 0.798 5.613
RDL H152 H H 0.000 -4.456 0.552 5.843
RDL O15 O OH1 0.000 -5.668 -0.990 6.500
RDL H15O H H 0.000 -5.734 -0.626 7.394
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
RDL O2 n/a C2 START
RDL C2 O2 N1 .
RDL N3 C2 C4 .
RDL HN3 N3 . .
RDL C4 N3 C5 .
RDL O4 C4 . .
RDL C5 C4 N6 .
RDL N6 C5 C7 .
RDL HN6 N6 . .
RDL C7 N6 C8 .
RDL O7 C7 . .
RDL C8 C7 O8 .
RDL O8 C8 . .
RDL N1 C2 C10 .
RDL HN1 N1 . .
RDL C10 N1 N9 .
RDL N9 C10 C11 .
RDL C11 N9 C12 .
RDL H111 C11 . .
RDL H112 C11 . .
RDL C12 C11 C13 .
RDL H121 C12 . .
RDL O12 C12 H12O .
RDL H12O O12 . .
RDL C13 C12 C14 .
RDL H131 C13 . .
RDL O13 C13 H13O .
RDL H13O O13 . .
RDL C14 C13 C15 .
RDL H141 C14 . .
RDL O14 C14 H14O .
RDL H14O O14 . .
RDL C15 C14 O15 .
RDL H151 C15 . .
RDL H152 C15 . .
RDL O15 C15 H15O .
RDL H15O O15 . END
RDL N9 C8 . ADD
RDL C10 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
RDL O15 C15 single 1.432 0.020
RDL H15O O15 single 0.967 0.020
RDL C15 C14 single 1.524 0.020
RDL H151 C15 single 1.092 0.020
RDL H152 C15 single 1.092 0.020
RDL O14 C14 single 1.432 0.020
RDL C14 C13 single 1.524 0.020
RDL H141 C14 single 1.099 0.020
RDL H14O O14 single 0.967 0.020
RDL O13 C13 single 1.432 0.020
RDL C13 C12 single 1.524 0.020
RDL H131 C13 single 1.099 0.020
RDL H13O O13 single 0.967 0.020
RDL O12 C12 single 1.432 0.020
RDL C12 C11 single 1.524 0.020
RDL H121 C12 single 1.099 0.020
RDL H12O O12 single 0.967 0.020
RDL C11 N9 single 1.465 0.020
RDL H111 C11 single 1.092 0.020
RDL H112 C11 single 1.092 0.020
RDL N9 C8 single 1.410 0.020
RDL N9 C10 single 1.410 0.020
RDL O8 C8 double 1.250 0.020
RDL C8 C7 single 1.487 0.020
RDL O7 C7 double 1.250 0.020
RDL C7 N6 single 1.337 0.020
RDL C10 C5 double 1.490 0.020
RDL C10 N1 single 1.337 0.020
RDL N6 C5 single 1.337 0.020
RDL C5 C4 single 1.490 0.020
RDL HN6 N6 single 1.040 0.020
RDL O4 C4 double 1.250 0.020
RDL C4 N3 single 1.337 0.020
RDL N3 C2 single 1.337 0.020
RDL HN3 N3 single 1.040 0.020
RDL N1 C2 single 1.337 0.020
RDL C2 O2 double 1.250 0.020
RDL HN1 N1 single 1.040 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
RDL O2 C2 N3 120.000 3.000
RDL O2 C2 N1 120.000 3.000
RDL N3 C2 N1 120.000 3.000
RDL C2 N3 HN3 120.000 3.000
RDL C2 N3 C4 120.000 3.000
RDL HN3 N3 C4 120.000 3.000
RDL N3 C4 O4 120.000 3.000
RDL N3 C4 C5 120.000 3.000
RDL O4 C4 C5 120.000 3.000
RDL C4 C5 N6 120.000 3.000
RDL C4 C5 C10 120.000 3.000
RDL N6 C5 C10 120.000 3.000
RDL C5 N6 HN6 120.000 3.000
RDL C5 N6 C7 120.000 3.000
RDL HN6 N6 C7 120.000 3.000
RDL N6 C7 O7 120.000 3.000
RDL N6 C7 C8 120.000 3.000
RDL O7 C7 C8 120.000 3.000
RDL C7 C8 O8 120.000 3.000
RDL C7 C8 N9 120.000 3.000
RDL O8 C8 N9 120.000 3.000
RDL C2 N1 HN1 120.000 3.000
RDL C2 N1 C10 120.000 3.000
RDL HN1 N1 C10 120.000 3.000
RDL N1 C10 N9 120.000 3.000
RDL N1 C10 C5 120.000 3.000
RDL N9 C10 C5 120.000 3.000
RDL C10 N9 C11 120.000 3.000
RDL C10 N9 C8 120.000 3.000
RDL C11 N9 C8 120.000 3.000
RDL N9 C11 H111 109.470 3.000
RDL N9 C11 H112 109.470 3.000
RDL N9 C11 C12 109.470 3.000
RDL H111 C11 H112 107.900 3.000
RDL H111 C11 C12 109.470 3.000
RDL H112 C11 C12 109.470 3.000
RDL C11 C12 H121 108.340 3.000
RDL C11 C12 O12 109.470 3.000
RDL C11 C12 C13 111.000 3.000
RDL H121 C12 O12 109.470 3.000
RDL H121 C12 C13 108.340 3.000
RDL O12 C12 C13 109.470 3.000
RDL C12 O12 H12O 109.470 3.000
RDL C12 C13 H131 108.340 3.000
RDL C12 C13 O13 109.470 3.000
RDL C12 C13 C14 111.000 3.000
RDL H131 C13 O13 109.470 3.000
RDL H131 C13 C14 108.340 3.000
RDL O13 C13 C14 109.470 3.000
RDL C13 O13 H13O 109.470 3.000
RDL C13 C14 H141 108.340 3.000
RDL C13 C14 O14 109.470 3.000
RDL C13 C14 C15 111.000 3.000
RDL H141 C14 O14 109.470 3.000
RDL H141 C14 C15 108.340 3.000
RDL O14 C14 C15 109.470 3.000
RDL C14 O14 H14O 109.470 3.000
RDL C14 C15 H151 109.470 3.000
RDL C14 C15 H152 109.470 3.000
RDL C14 C15 O15 109.470 3.000
RDL H151 C15 H152 107.900 3.000
RDL H151 C15 O15 109.470 3.000
RDL H152 C15 O15 109.470 3.000
RDL C15 O15 H15O 109.470 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
RDL CONST_1 O2 C2 N3 C4 180.000 0.000 0
RDL CONST_2 C2 N3 C4 C5 0.000 0.000 0
RDL CONST_3 N3 C4 C5 N6 180.000 0.000 0
RDL CONST_4 C4 C5 N6 C7 180.000 0.000 0
RDL CONST_5 C5 N6 C7 C8 0.000 0.000 0
RDL CONST_6 N6 C7 C8 O8 180.000 0.000 0
RDL CONST_7 O2 C2 N1 C10 180.000 0.000 0
RDL CONST_8 C2 N1 C10 N9 180.000 0.000 0
RDL CONST_9 N1 C10 C5 C4 0.000 0.000 0
RDL CONST_10 N1 C10 N9 C11 0.000 0.000 0
RDL CONST_11 C10 N9 C8 C7 0.000 0.000 0
RDL var_1 C10 N9 C11 C12 -90.356 20.000 1
RDL var_2 N9 C11 C12 C13 -179.930 20.000 3
RDL var_3 C11 C12 O12 H12O -60.047 20.000 1
RDL var_4 C11 C12 C13 C14 -179.965 20.000 3
RDL var_5 C12 C13 O13 H13O -60.001 20.000 1
RDL var_6 C12 C13 C14 C15 179.958 20.000 3
RDL var_7 C13 C14 O14 H14O -60.056 20.000 1
RDL var_8 C13 C14 C15 O15 179.965 20.000 3
RDL var_9 C14 C15 O15 H15O -179.978 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
RDL chir_01 C14 C15 O14 C13 negativ
RDL chir_02 C13 C14 O13 C12 negativ
RDL chir_03 C12 C13 O12 C11 negativ
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
RDL plan-1 N9 0.020
RDL plan-1 C11 0.020
RDL plan-1 C8 0.020
RDL plan-1 C10 0.020
RDL plan-1 C7 0.020
RDL plan-1 N6 0.020
RDL plan-1 O8 0.020
RDL plan-1 O7 0.020
RDL plan-1 C5 0.020
RDL plan-1 N1 0.020
RDL plan-1 C4 0.020
RDL plan-1 N3 0.020
RDL plan-1 C2 0.020
RDL plan-1 HN6 0.020
RDL plan-1 O4 0.020
RDL plan-1 HN3 0.020
RDL plan-1 O2 0.020
RDL plan-1 HN1 0.020
# ------------------------------------------------------
|
