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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
RLP RLP '3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL)' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RLP
#
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
RLP O2 O O 0.000 0.000 0.000 0.000
RLP C2 C CR6 0.000 -1.003 -0.180 -0.669
RLP N3 N NR16 0.000 -0.872 -0.748 -1.878
RLP HN3 H H 0.000 0.072 -1.022 -2.219
RLP C4 C CR6 0.000 -1.957 -0.969 -2.655
RLP O4 O O 0.000 -1.852 -1.483 -3.753
RLP C5 C CR66 0.000 -3.268 -0.561 -2.124
RLP N6 N NRD6 0.000 -4.384 -0.738 -2.814
RLP C7 C CR6 0.000 -5.542 -0.365 -2.317
RLP C16 C CH2 0.000 -6.798 -0.576 -3.124
RLP H161 H H 0.000 -7.642 -0.731 -2.448
RLP H162 H H 0.000 -6.678 -1.454 -3.762
RLP C17 C CH2 0.000 -7.059 0.655 -3.992
RLP H171 H H 0.000 -6.214 0.810 -4.666
RLP H172 H H 0.000 -7.179 1.533 -3.353
RLP C18 C C 0.000 -8.315 0.444 -4.799
RLP O18 O OC -0.500 -8.960 -0.623 -4.686
RLP O19 O OC -0.500 -8.714 1.335 -5.581
RLP N1 N NRD6 0.000 -2.174 0.196 -0.167
RLP C10 C CR66 0.000 -3.305 0.035 -0.840
RLP N9 N NR6 0.000 -4.510 0.417 -0.320
RLP C8 C CR6 0.000 -5.628 0.221 -1.057
RLP O8 O OH1 0.000 -6.828 0.594 -0.569
RLP HO8 H H 0.000 -7.514 0.385 -1.216
RLP C11 C CH2 0.000 -4.588 1.034 1.006
RLP H111 H H 0.000 -5.434 1.724 1.037
RLP H112 H H 0.000 -3.665 1.581 1.208
RLP C12 C CH1 0.000 -4.779 -0.055 2.063
RLP H121 H H 0.000 -3.928 -0.750 2.032
RLP O12 O OH1 0.000 -5.987 -0.770 1.798
RLP H12O H H 0.000 -6.735 -0.158 1.826
RLP C13 C CH1 0.000 -4.862 0.589 3.449
RLP H131 H H 0.000 -5.713 1.283 3.480
RLP O13 O OH1 0.000 -3.653 1.303 3.714
RLP H13O H H 0.000 -2.906 0.691 3.687
RLP C14 C CH1 0.000 -5.052 -0.499 4.506
RLP H141 H H 0.000 -4.201 -1.194 4.474
RLP O14 O OH1 0.000 -6.260 -1.215 4.241
RLP H14O H H 0.000 -7.009 -0.603 4.269
RLP C15 C CH2 0.000 -5.134 0.143 5.892
RLP H151 H H 0.000 -5.979 0.834 5.921
RLP H152 H H 0.000 -4.210 0.690 6.093
RLP O15 O OH1 0.000 -5.313 -0.873 6.881
RLP H15O H H 0.000 -5.365 -0.465 7.755
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
RLP O2 n/a C2 START
RLP C2 O2 N1 .
RLP N3 C2 C4 .
RLP HN3 N3 . .
RLP C4 N3 C5 .
RLP O4 C4 . .
RLP C5 C4 N6 .
RLP N6 C5 C7 .
RLP C7 N6 C16 .
RLP C16 C7 C17 .
RLP H161 C16 . .
RLP H162 C16 . .
RLP C17 C16 C18 .
RLP H171 C17 . .
RLP H172 C17 . .
RLP C18 C17 O19 .
RLP O18 C18 . .
RLP O19 C18 . .
RLP N1 C2 C10 .
RLP C10 N1 N9 .
RLP N9 C10 C11 .
RLP C8 N9 O8 .
RLP O8 C8 HO8 .
RLP HO8 O8 . .
RLP C11 N9 C12 .
RLP H111 C11 . .
RLP H112 C11 . .
RLP C12 C11 C13 .
RLP H121 C12 . .
RLP O12 C12 H12O .
RLP H12O O12 . .
RLP C13 C12 C14 .
RLP H131 C13 . .
RLP O13 C13 H13O .
RLP H13O O13 . .
RLP C14 C13 C15 .
RLP H141 C14 . .
RLP O14 C14 H14O .
RLP H14O O14 . .
RLP C15 C14 O15 .
RLP H151 C15 . .
RLP H152 C15 . .
RLP O15 C15 H15O .
RLP H15O O15 . END
RLP C7 C8 . ADD
RLP 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
RLP O19 C18 deloc 1.250 0.020
RLP O18 C18 deloc 1.250 0.020
RLP C18 C17 single 1.510 0.020
RLP C17 C16 single 1.524 0.020
RLP H171 C17 single 1.092 0.020
RLP H172 C17 single 1.092 0.020
RLP C16 C7 single 1.511 0.020
RLP H161 C16 single 1.092 0.020
RLP H162 C16 single 1.092 0.020
RLP C7 C8 double 1.487 0.020
RLP C7 N6 single 1.350 0.020
RLP O8 C8 single 1.362 0.020
RLP C8 N9 single 1.410 0.020
RLP HO8 O8 single 0.967 0.020
RLP N9 C10 single 1.410 0.020
RLP C11 N9 single 1.465 0.020
RLP C10 C5 single 1.490 0.020
RLP C10 N1 double 1.350 0.020
RLP N6 C5 double 1.350 0.020
RLP C5 C4 single 1.490 0.020
RLP O4 C4 double 1.250 0.020
RLP C4 N3 single 1.337 0.020
RLP N3 C2 single 1.337 0.020
RLP HN3 N3 single 1.040 0.020
RLP C2 O2 double 1.250 0.020
RLP N1 C2 single 1.350 0.020
RLP C12 C11 single 1.524 0.020
RLP H111 C11 single 1.092 0.020
RLP H112 C11 single 1.092 0.020
RLP O12 C12 single 1.432 0.020
RLP C13 C12 single 1.524 0.020
RLP H121 C12 single 1.099 0.020
RLP H12O O12 single 0.967 0.020
RLP O13 C13 single 1.432 0.020
RLP C14 C13 single 1.524 0.020
RLP H131 C13 single 1.099 0.020
RLP H13O O13 single 0.967 0.020
RLP O14 C14 single 1.432 0.020
RLP C15 C14 single 1.524 0.020
RLP H141 C14 single 1.099 0.020
RLP H14O O14 single 0.967 0.020
RLP O15 C15 single 1.432 0.020
RLP H151 C15 single 1.092 0.020
RLP H152 C15 single 1.092 0.020
RLP H15O O15 single 0.967 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
RLP O2 C2 N3 120.000 3.000
RLP O2 C2 N1 120.000 3.000
RLP N3 C2 N1 120.000 3.000
RLP C2 N3 HN3 120.000 3.000
RLP C2 N3 C4 120.000 3.000
RLP HN3 N3 C4 120.000 3.000
RLP N3 C4 O4 120.000 3.000
RLP N3 C4 C5 120.000 3.000
RLP O4 C4 C5 120.000 3.000
RLP C4 C5 N6 120.000 3.000
RLP C4 C5 C10 120.000 3.000
RLP N6 C5 C10 120.000 3.000
RLP C5 N6 C7 120.000 3.000
RLP N6 C7 C16 120.000 3.000
RLP N6 C7 C8 120.000 3.000
RLP C16 C7 C8 120.000 3.000
RLP C7 C16 H161 109.470 3.000
RLP C7 C16 H162 109.470 3.000
RLP C7 C16 C17 109.470 3.000
RLP H161 C16 H162 107.900 3.000
RLP H161 C16 C17 109.470 3.000
RLP H162 C16 C17 109.470 3.000
RLP C16 C17 H171 109.470 3.000
RLP C16 C17 H172 109.470 3.000
RLP C16 C17 C18 109.470 3.000
RLP H171 C17 H172 107.900 3.000
RLP H171 C17 C18 109.470 3.000
RLP H172 C17 C18 109.470 3.000
RLP C17 C18 O18 118.500 3.000
RLP C17 C18 O19 118.500 3.000
RLP O18 C18 O19 123.000 3.000
RLP C2 N1 C10 120.000 3.000
RLP N1 C10 N9 120.000 3.000
RLP N1 C10 C5 120.000 3.000
RLP N9 C10 C5 120.000 3.000
RLP C10 N9 C8 120.000 3.000
RLP C10 N9 C11 120.000 3.000
RLP C8 N9 C11 120.000 3.000
RLP N9 C8 O8 120.000 3.000
RLP N9 C8 C7 120.000 3.000
RLP O8 C8 C7 120.000 3.000
RLP C8 O8 HO8 109.470 3.000
RLP N9 C11 H111 109.470 3.000
RLP N9 C11 H112 109.470 3.000
RLP N9 C11 C12 109.470 3.000
RLP H111 C11 H112 107.900 3.000
RLP H111 C11 C12 109.470 3.000
RLP H112 C11 C12 109.470 3.000
RLP C11 C12 H121 108.340 3.000
RLP C11 C12 O12 109.470 3.000
RLP C11 C12 C13 111.000 3.000
RLP H121 C12 O12 109.470 3.000
RLP H121 C12 C13 108.340 3.000
RLP O12 C12 C13 109.470 3.000
RLP C12 O12 H12O 109.470 3.000
RLP C12 C13 H131 108.340 3.000
RLP C12 C13 O13 109.470 3.000
RLP C12 C13 C14 111.000 3.000
RLP H131 C13 O13 109.470 3.000
RLP H131 C13 C14 108.340 3.000
RLP O13 C13 C14 109.470 3.000
RLP C13 O13 H13O 109.470 3.000
RLP C13 C14 H141 108.340 3.000
RLP C13 C14 O14 109.470 3.000
RLP C13 C14 C15 111.000 3.000
RLP H141 C14 O14 109.470 3.000
RLP H141 C14 C15 108.340 3.000
RLP O14 C14 C15 109.470 3.000
RLP C14 O14 H14O 109.470 3.000
RLP C14 C15 H151 109.470 3.000
RLP C14 C15 H152 109.470 3.000
RLP C14 C15 O15 109.470 3.000
RLP H151 C15 H152 107.900 3.000
RLP H151 C15 O15 109.470 3.000
RLP H152 C15 O15 109.470 3.000
RLP 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
RLP CONST_1 O2 C2 N3 C4 180.000 0.000 0
RLP CONST_2 C2 N3 C4 C5 0.000 0.000 0
RLP CONST_3 N3 C4 C5 N6 180.000 0.000 0
RLP CONST_4 C4 C5 N6 C7 180.000 0.000 0
RLP CONST_5 C5 N6 C7 C16 180.000 0.000 0
RLP CONST_6 N6 C7 C8 N9 0.000 0.000 0
RLP var_1 N6 C7 C16 C17 -89.977 20.000 2
RLP var_2 C7 C16 C17 C18 179.986 20.000 3
RLP var_3 C16 C17 C18 O19 179.957 20.000 3
RLP CONST_7 O2 C2 N1 C10 180.000 0.000 0
RLP CONST_8 C2 N1 C10 N9 180.000 0.000 0
RLP CONST_9 N1 C10 C5 C4 0.000 0.000 0
RLP CONST_10 N1 C10 N9 C11 0.000 0.000 0
RLP CONST_11 C10 N9 C8 O8 180.000 0.000 0
RLP var_4 N9 C8 O8 HO8 -179.955 20.000 1
RLP var_5 C10 N9 C11 C12 -90.310 20.000 1
RLP var_6 N9 C11 C12 C13 -179.961 20.000 3
RLP var_7 C11 C12 O12 H12O -59.955 20.000 1
RLP var_8 C11 C12 C13 C14 -180.000 20.000 3
RLP var_9 C12 C13 O13 H13O -59.988 20.000 1
RLP var_10 C12 C13 C14 C15 179.963 20.000 3
RLP var_11 C13 C14 O14 H14O -60.043 20.000 1
RLP var_12 C13 C14 C15 O15 179.974 20.000 3
RLP var_13 C14 C15 O15 H15O -179.957 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
RLP chir_01 C12 C11 O12 C13 positiv
RLP chir_02 C13 C12 O13 C14 positiv
RLP chir_03 C14 C13 O14 C15 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
RLP plan-1 C18 0.020
RLP plan-1 O19 0.020
RLP plan-1 O18 0.020
RLP plan-1 C17 0.020
RLP plan-2 C7 0.020
RLP plan-2 C16 0.020
RLP plan-2 C8 0.020
RLP plan-2 N6 0.020
RLP plan-2 N9 0.020
RLP plan-2 O8 0.020
RLP plan-2 C10 0.020
RLP plan-2 C11 0.020
RLP plan-2 C5 0.020
RLP plan-2 N1 0.020
RLP plan-2 C4 0.020
RLP plan-2 N3 0.020
RLP plan-2 C2 0.020
RLP plan-2 O4 0.020
RLP plan-2 HN3 0.020
RLP plan-2 O2 0.020
# ------------------------------------------------------
|
