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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
RBF RBF 'RIBOFLAVIN ' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RBF
#
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
RBF O4 O O 0.000 0.000 0.000 0.000
RBF C4 C CR6 0.000 -1.147 -0.254 0.311
RBF N3 N NR16 0.000 -1.488 -0.524 1.594
RBF HN3 H H 0.000 -0.752 -0.516 2.329
RBF C2 C CR6 0.000 -2.754 -0.802 1.934
RBF O2 O O 0.000 -2.992 -1.037 3.105
RBF C4A C CR66 0.000 -2.232 -0.280 -0.695
RBF C10 C CR66 0.000 -3.588 -0.597 -0.217
RBF N1 N NRD6 0.000 -3.766 -0.840 1.072
RBF N10 N NR6 0.000 -4.615 -0.630 -1.112
RBF C9A C CR66 0.000 -4.339 -0.367 -2.436
RBF C9 C CR16 0.000 -5.364 -0.391 -3.379
RBF HC9 H H 0.000 -6.377 -0.621 -3.074
RBF C8 C CR6 0.000 -5.085 -0.122 -4.700
RBF C8M C CH3 0.000 -6.197 -0.150 -5.718
RBF HC83 H H 0.000 -5.807 -0.438 -6.659
RBF HC82 H H 0.000 -6.936 -0.846 -5.415
RBF HC81 H H 0.000 -6.630 0.813 -5.795
RBF C7 C CR6 0.000 -3.786 0.166 -5.106
RBF C7M C CH3 0.000 -3.507 0.453 -6.560
RBF HC73 H H 0.000 -4.364 0.888 -7.005
RBF HC72 H H 0.000 -2.691 1.123 -6.637
RBF HC71 H H 0.000 -3.270 -0.451 -7.059
RBF C6 C CR16 0.000 -2.767 0.199 -4.205
RBF HC6 H H 0.000 -1.761 0.429 -4.533
RBF C5A C CR66 0.000 -3.020 -0.068 -2.846
RBF N5 N NRD6 0.000 -2.016 -0.035 -1.961
RBF "C1'" C CH2 0.000 -5.977 -0.941 -0.676
RBF HC11 H H 0.000 -5.939 -1.606 0.189
RBF HC12 H H 0.000 -6.515 -1.433 -1.489
RBF "C2'" C CH1 0.000 -6.698 0.353 -0.295
RBF "HC2'" H H 0.000 -6.736 1.023 -1.165
RBF "O2'" O OH1 0.000 -5.994 0.994 0.770
RBF "HO2'" H H 0.000 -5.962 0.404 1.535
RBF "C3'" C CH1 0.000 -8.122 0.028 0.160
RBF "HC3'" H H 0.000 -8.085 -0.642 1.031
RBF "O3'" O OH1 0.000 -8.828 -0.614 -0.905
RBF "HO3'" H H 0.000 -8.861 -0.024 -1.670
RBF "C4'" C CH1 0.000 -8.844 1.322 0.542
RBF "HC4'" H H 0.000 -8.881 1.991 -0.329
RBF "O4'" O OH1 0.000 -8.139 1.963 1.606
RBF "HO4'" H H 0.000 -8.108 1.375 2.372
RBF "C5'" C CH2 0.000 -10.269 0.997 0.996
RBF HC51 H H 0.000 -10.231 0.331 1.861
RBF HC52 H H 0.000 -10.806 0.506 0.183
RBF "O5'" O OH1 0.000 -10.942 2.206 1.353
RBF "HO5'" H H 0.000 -11.842 2.000 1.640
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
RBF O4 n/a C4 START
RBF C4 O4 C4A .
RBF N3 C4 C2 .
RBF HN3 N3 . .
RBF C2 N3 O2 .
RBF O2 C2 . .
RBF C4A C4 C10 .
RBF C10 C4A N10 .
RBF N1 C10 . .
RBF N10 C10 "C1'" .
RBF C9A N10 C5A .
RBF C9 C9A C8 .
RBF HC9 C9 . .
RBF C8 C9 C7 .
RBF C8M C8 HC81 .
RBF HC83 C8M . .
RBF HC82 C8M . .
RBF HC81 C8M . .
RBF C7 C8 C6 .
RBF C7M C7 HC71 .
RBF HC73 C7M . .
RBF HC72 C7M . .
RBF HC71 C7M . .
RBF C6 C7 HC6 .
RBF HC6 C6 . .
RBF C5A C9A N5 .
RBF N5 C5A . .
RBF "C1'" N10 "C2'" .
RBF HC11 "C1'" . .
RBF HC12 "C1'" . .
RBF "C2'" "C1'" "C3'" .
RBF "HC2'" "C2'" . .
RBF "O2'" "C2'" "HO2'" .
RBF "HO2'" "O2'" . .
RBF "C3'" "C2'" "C4'" .
RBF "HC3'" "C3'" . .
RBF "O3'" "C3'" "HO3'" .
RBF "HO3'" "O3'" . .
RBF "C4'" "C3'" "C5'" .
RBF "HC4'" "C4'" . .
RBF "O4'" "C4'" "HO4'" .
RBF "HO4'" "O4'" . .
RBF "C5'" "C4'" "O5'" .
RBF HC51 "C5'" . .
RBF HC52 "C5'" . .
RBF "O5'" "C5'" "HO5'" .
RBF "HO5'" "O5'" . END
RBF N1 C2 . ADD
RBF C4A N5 . ADD
RBF C5A C6 . 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
RBF N1 C2 single 1.350 0.020
RBF N1 C10 double 1.350 0.020
RBF O2 C2 double 1.250 0.020
RBF C2 N3 single 1.337 0.020
RBF N3 C4 single 1.337 0.020
RBF HN3 N3 single 1.040 0.020
RBF C4 O4 double 1.250 0.020
RBF C4A C4 single 1.490 0.020
RBF C4A N5 double 1.350 0.020
RBF C10 C4A single 1.490 0.020
RBF N5 C5A single 1.350 0.020
RBF C5A C6 double 1.390 0.020
RBF C5A C9A single 1.490 0.020
RBF C6 C7 single 1.390 0.020
RBF HC6 C6 single 1.083 0.020
RBF C7M C7 single 1.506 0.020
RBF C7 C8 double 1.487 0.020
RBF HC71 C7M single 1.059 0.020
RBF HC72 C7M single 1.059 0.020
RBF HC73 C7M single 1.059 0.020
RBF C8M C8 single 1.506 0.020
RBF C8 C9 single 1.390 0.020
RBF HC81 C8M single 1.059 0.020
RBF HC82 C8M single 1.059 0.020
RBF HC83 C8M single 1.059 0.020
RBF C9 C9A double 1.390 0.020
RBF HC9 C9 single 1.083 0.020
RBF C9A N10 single 1.410 0.020
RBF N10 C10 single 1.410 0.020
RBF "C1'" N10 single 1.465 0.020
RBF "C2'" "C1'" single 1.524 0.020
RBF HC11 "C1'" single 1.092 0.020
RBF HC12 "C1'" single 1.092 0.020
RBF "O2'" "C2'" single 1.432 0.020
RBF "C3'" "C2'" single 1.524 0.020
RBF "HC2'" "C2'" single 1.099 0.020
RBF "HO2'" "O2'" single 0.967 0.020
RBF "O3'" "C3'" single 1.432 0.020
RBF "C4'" "C3'" single 1.524 0.020
RBF "HC3'" "C3'" single 1.099 0.020
RBF "HO3'" "O3'" single 0.967 0.020
RBF "O4'" "C4'" single 1.432 0.020
RBF "C5'" "C4'" single 1.524 0.020
RBF "HC4'" "C4'" single 1.099 0.020
RBF "HO4'" "O4'" single 0.967 0.020
RBF "O5'" "C5'" single 1.432 0.020
RBF HC51 "C5'" single 1.092 0.020
RBF HC52 "C5'" single 1.092 0.020
RBF "HO5'" "O5'" 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
RBF O4 C4 N3 120.000 3.000
RBF O4 C4 C4A 120.000 3.000
RBF N3 C4 C4A 120.000 3.000
RBF C4 N3 HN3 120.000 3.000
RBF C4 N3 C2 120.000 3.000
RBF HN3 N3 C2 120.000 3.000
RBF N3 C2 O2 120.000 3.000
RBF N3 C2 N1 120.000 3.000
RBF O2 C2 N1 120.000 3.000
RBF C4 C4A C10 120.000 3.000
RBF C4 C4A N5 120.000 3.000
RBF C10 C4A N5 120.000 3.000
RBF C4A C10 N1 120.000 3.000
RBF C4A C10 N10 120.000 3.000
RBF N1 C10 N10 120.000 3.000
RBF C10 N1 C2 120.000 3.000
RBF C10 N10 C9A 120.000 3.000
RBF C10 N10 "C1'" 120.000 3.000
RBF C9A N10 "C1'" 120.000 3.000
RBF N10 C9A C9 120.000 3.000
RBF N10 C9A C5A 120.000 3.000
RBF C9 C9A C5A 120.000 3.000
RBF C9A C9 HC9 120.000 3.000
RBF C9A C9 C8 120.000 3.000
RBF HC9 C9 C8 120.000 3.000
RBF C9 C8 C8M 120.000 3.000
RBF C9 C8 C7 120.000 3.000
RBF C8M C8 C7 120.000 3.000
RBF C8 C8M HC83 109.470 3.000
RBF C8 C8M HC82 109.470 3.000
RBF C8 C8M HC81 109.470 3.000
RBF HC83 C8M HC82 109.470 3.000
RBF HC83 C8M HC81 109.470 3.000
RBF HC82 C8M HC81 109.470 3.000
RBF C8 C7 C7M 120.000 3.000
RBF C8 C7 C6 120.000 3.000
RBF C7M C7 C6 120.000 3.000
RBF C7 C7M HC73 109.470 3.000
RBF C7 C7M HC72 109.470 3.000
RBF C7 C7M HC71 109.470 3.000
RBF HC73 C7M HC72 109.470 3.000
RBF HC73 C7M HC71 109.470 3.000
RBF HC72 C7M HC71 109.470 3.000
RBF C7 C6 HC6 120.000 3.000
RBF C7 C6 C5A 120.000 3.000
RBF HC6 C6 C5A 120.000 3.000
RBF C9A C5A N5 120.000 3.000
RBF C9A C5A C6 120.000 3.000
RBF N5 C5A C6 120.000 3.000
RBF C5A N5 C4A 120.000 3.000
RBF N10 "C1'" HC11 109.470 3.000
RBF N10 "C1'" HC12 109.470 3.000
RBF N10 "C1'" "C2'" 109.470 3.000
RBF HC11 "C1'" HC12 107.900 3.000
RBF HC11 "C1'" "C2'" 109.470 3.000
RBF HC12 "C1'" "C2'" 109.470 3.000
RBF "C1'" "C2'" "HC2'" 108.340 3.000
RBF "C1'" "C2'" "O2'" 109.470 3.000
RBF "C1'" "C2'" "C3'" 111.000 3.000
RBF "HC2'" "C2'" "O2'" 109.470 3.000
RBF "HC2'" "C2'" "C3'" 108.340 3.000
RBF "O2'" "C2'" "C3'" 109.470 3.000
RBF "C2'" "O2'" "HO2'" 109.470 3.000
RBF "C2'" "C3'" "HC3'" 108.340 3.000
RBF "C2'" "C3'" "O3'" 109.470 3.000
RBF "C2'" "C3'" "C4'" 111.000 3.000
RBF "HC3'" "C3'" "O3'" 109.470 3.000
RBF "HC3'" "C3'" "C4'" 108.340 3.000
RBF "O3'" "C3'" "C4'" 109.470 3.000
RBF "C3'" "O3'" "HO3'" 109.470 3.000
RBF "C3'" "C4'" "HC4'" 108.340 3.000
RBF "C3'" "C4'" "O4'" 109.470 3.000
RBF "C3'" "C4'" "C5'" 111.000 3.000
RBF "HC4'" "C4'" "O4'" 109.470 3.000
RBF "HC4'" "C4'" "C5'" 108.340 3.000
RBF "O4'" "C4'" "C5'" 109.470 3.000
RBF "C4'" "O4'" "HO4'" 109.470 3.000
RBF "C4'" "C5'" HC51 109.470 3.000
RBF "C4'" "C5'" HC52 109.470 3.000
RBF "C4'" "C5'" "O5'" 109.470 3.000
RBF HC51 "C5'" HC52 107.900 3.000
RBF HC51 "C5'" "O5'" 109.470 3.000
RBF HC52 "C5'" "O5'" 109.470 3.000
RBF "C5'" "O5'" "HO5'" 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
RBF CONST_1 O4 C4 N3 C2 180.000 0.000 0
RBF CONST_2 C4 N3 C2 O2 180.000 0.000 0
RBF CONST_3 O4 C4 C4A C10 180.000 0.000 0
RBF CONST_4 C4 C4A N5 C5A 180.000 0.000 0
RBF CONST_5 C4 C4A C10 N10 180.000 0.000 0
RBF CONST_6 C4A C10 N1 C2 0.000 0.000 0
RBF CONST_7 C10 N1 C2 N3 0.000 0.000 0
RBF CONST_8 C4A C10 N10 "C1'" 180.000 0.000 0
RBF CONST_9 C10 N10 C9A C5A 0.000 0.000 0
RBF CONST_10 N10 C9A C9 C8 180.000 0.000 0
RBF CONST_11 C9A C9 C8 C7 0.000 0.000 0
RBF var_1 C9 C8 C8M HC81 90.021 20.000 1
RBF CONST_12 C9 C8 C7 C6 0.000 0.000 0
RBF var_2 C8 C7 C7M HC71 -90.352 20.000 1
RBF CONST_13 C8 C7 C6 C5A 0.000 0.000 0
RBF CONST_14 N10 C9A C5A N5 0.000 0.000 0
RBF CONST_15 C9A C5A C6 C7 0.000 0.000 0
RBF CONST_16 C9A C5A N5 C4A 0.000 0.000 0
RBF var_3 C10 N10 "C1'" "C2'" 90.052 20.000 1
RBF var_4 N10 "C1'" "C2'" "C3'" 179.990 20.000 3
RBF var_5 "C1'" "C2'" "O2'" "HO2'" -59.979 20.000 1
RBF var_6 "C1'" "C2'" "C3'" "C4'" 179.998 20.000 3
RBF var_7 "C2'" "C3'" "O3'" "HO3'" -59.972 20.000 1
RBF var_8 "C2'" "C3'" "C4'" "C5'" 179.959 20.000 3
RBF var_9 "C3'" "C4'" "O4'" "HO4'" -60.085 20.000 1
RBF var_10 "C3'" "C4'" "C5'" "O5'" 179.974 20.000 3
RBF var_11 "C4'" "C5'" "O5'" "HO5'" 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
RBF chir_01 "C2'" "C1'" "O2'" "C3'" positiv
RBF chir_02 "C3'" "C2'" "O3'" "C4'" positiv
RBF 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
RBF plan-1 N1 0.020
RBF plan-1 C2 0.020
RBF plan-1 C10 0.020
RBF plan-1 N3 0.020
RBF plan-1 C4 0.020
RBF plan-1 O2 0.020
RBF plan-1 HN3 0.020
RBF plan-1 O4 0.020
RBF plan-1 C4A 0.020
RBF plan-1 N5 0.020
RBF plan-1 N10 0.020
RBF plan-1 C5A 0.020
RBF plan-1 C6 0.020
RBF plan-1 C9A 0.020
RBF plan-1 C7 0.020
RBF plan-1 C8 0.020
RBF plan-1 C9 0.020
RBF plan-1 HC6 0.020
RBF plan-1 C7M 0.020
RBF plan-1 C8M 0.020
RBF plan-1 HC9 0.020
RBF plan-1 "C1'" 0.020
# ------------------------------------------------------
|
