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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
RDC RDC 'RADICICOL ' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RDC
#
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
RDC O5 O O 0.000 0.000 0.000 0.000
RDC C9 C C 0.000 -0.865 0.406 -0.749
RDC C8 C CH2 0.000 -1.916 1.353 -0.239
RDC H81 H H 0.000 -2.697 1.466 -0.995
RDC H82 H H 0.000 -1.460 2.325 -0.041
RDC C7 C CR6 0.000 -2.519 0.813 1.030
RDC C6 C CR6 0.000 -1.845 0.929 2.224
RDC CL1 CL CL 0.000 -0.288 1.697 2.266
RDC C5 C CR6 0.000 -2.406 0.433 3.397
RDC O4 O OH1 0.000 -1.734 0.553 4.571
RDC HO4 H H 0.000 -1.977 1.386 4.996
RDC C4 C CR16 0.000 -3.649 -0.181 3.373
RDC H4 H H 0.000 -4.081 -0.563 4.290
RDC C3 C CR6 0.000 -4.336 -0.306 2.178
RDC O3 O OH1 0.000 -5.552 -0.908 2.152
RDC HO3 H H 0.000 -6.241 -0.245 2.293
RDC C2 C CR6 0.000 -3.772 0.191 0.994
RDC C10 C C1 0.000 -0.879 -0.011 -2.094
RDC H10 H H 0.000 -0.075 -0.617 -2.475
RDC C11 C C1 0.000 -1.902 0.348 -2.911
RDC H11 H H 0.000 -2.723 0.927 -2.522
RDC C12 C C1 0.000 -1.891 -0.048 -4.315
RDC H12 H H 0.000 -1.010 -0.505 -4.734
RDC C13 C C1 0.000 -2.962 0.151 -5.087
RDC H13 H H 0.000 -2.934 -0.132 -6.126
RDC C14 C CH1 0.000 -4.210 0.770 -4.514
RDC H14 H H 0.000 -4.146 1.821 -4.198
RDC O6 O O2 0.000 -5.464 0.326 -5.031
RDC C15 C CH1 0.000 -5.149 -0.138 -3.716
RDC H15 H H 0.000 -4.856 -1.193 -3.619
RDC C16 C CH2 0.000 -5.908 0.480 -2.541
RDC H161 H H 0.000 -6.765 1.043 -2.917
RDC H162 H H 0.000 -5.244 1.152 -1.993
RDC C17 C CH1 0.000 -6.395 -0.632 -1.608
RDC H17 H H 0.000 -7.470 -0.520 -1.408
RDC C18 C CH3 0.000 -6.111 -1.994 -2.243
RDC H183 H H 0.000 -6.566 -2.756 -1.666
RDC H182 H H 0.000 -6.504 -2.015 -3.227
RDC H181 H H 0.000 -5.065 -2.157 -2.279
RDC O1 O O2 -0.500 -5.608 -0.489 -0.334
RDC C1 C C 0.000 -4.489 0.067 -0.283
RDC O2 O O -0.500 -3.975 0.522 -1.329
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
RDC O5 n/a C9 START
RDC C9 O5 C10 .
RDC C8 C9 C7 .
RDC H81 C8 . .
RDC H82 C8 . .
RDC C7 C8 C2 .
RDC C6 C7 C5 .
RDC CL1 C6 . .
RDC C5 C6 C4 .
RDC O4 C5 HO4 .
RDC HO4 O4 . .
RDC C4 C5 C3 .
RDC H4 C4 . .
RDC C3 C4 O3 .
RDC O3 C3 HO3 .
RDC HO3 O3 . .
RDC C2 C7 . .
RDC C10 C9 C11 .
RDC H10 C10 . .
RDC C11 C10 C12 .
RDC H11 C11 . .
RDC C12 C11 C13 .
RDC H12 C12 . .
RDC C13 C12 C14 .
RDC H13 C13 . .
RDC C14 C13 O6 .
RDC H14 C14 . .
RDC O6 C14 C15 .
RDC C15 O6 C16 .
RDC H15 C15 . .
RDC C16 C15 C17 .
RDC H161 C16 . .
RDC H162 C16 . .
RDC C17 C16 O1 .
RDC H17 C17 . .
RDC C18 C17 H181 .
RDC H183 C18 . .
RDC H182 C18 . .
RDC H181 C18 . .
RDC O1 C17 C1 .
RDC C1 O1 O2 .
RDC O2 C1 . END
RDC C1 C2 . ADD
RDC C2 C3 . ADD
RDC C14 C15 . 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
RDC C1 C2 single 1.500 0.020
RDC C1 O1 deloc 1.454 0.020
RDC O2 C1 deloc 1.220 0.020
RDC C2 C3 double 1.487 0.020
RDC C2 C7 single 1.487 0.020
RDC C3 C4 single 1.390 0.020
RDC O3 C3 single 1.362 0.020
RDC C4 C5 double 1.390 0.020
RDC H4 C4 single 1.083 0.020
RDC C5 C6 single 1.487 0.020
RDC O4 C5 single 1.362 0.020
RDC C6 C7 double 1.487 0.020
RDC CL1 C6 single 1.795 0.020
RDC C7 C8 single 1.511 0.020
RDC C8 C9 single 1.510 0.020
RDC H81 C8 single 1.092 0.020
RDC H82 C8 single 1.092 0.020
RDC C10 C9 single 1.475 0.020
RDC C9 O5 double 1.220 0.020
RDC C11 C10 double 1.330 0.020
RDC H10 C10 single 1.077 0.020
RDC C12 C11 single 1.460 0.020
RDC H11 C11 single 1.077 0.020
RDC C13 C12 double 1.330 0.020
RDC H12 C12 single 1.077 0.020
RDC C14 C13 single 1.510 0.020
RDC H13 C13 single 1.077 0.020
RDC C14 C15 single 1.524 0.020
RDC O6 C14 single 1.426 0.020
RDC H14 C14 single 1.099 0.020
RDC C16 C15 single 1.524 0.020
RDC C15 O6 single 1.426 0.020
RDC H15 C15 single 1.099 0.020
RDC C17 C16 single 1.524 0.020
RDC H161 C16 single 1.092 0.020
RDC H162 C16 single 1.092 0.020
RDC C18 C17 single 1.524 0.020
RDC O1 C17 single 1.426 0.020
RDC H17 C17 single 1.099 0.020
RDC H181 C18 single 1.059 0.020
RDC H182 C18 single 1.059 0.020
RDC H183 C18 single 1.059 0.020
RDC HO3 O3 single 0.967 0.020
RDC HO4 O4 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
RDC O5 C9 C8 120.500 3.000
RDC O5 C9 C10 120.500 3.000
RDC C8 C9 C10 120.000 3.000
RDC C9 C8 H81 109.470 3.000
RDC C9 C8 H82 109.470 3.000
RDC C9 C8 C7 109.470 3.000
RDC H81 C8 H82 107.900 3.000
RDC H81 C8 C7 109.470 3.000
RDC H82 C8 C7 109.470 3.000
RDC C8 C7 C6 120.000 3.000
RDC C8 C7 C2 120.000 3.000
RDC C6 C7 C2 120.000 3.000
RDC C7 C6 CL1 120.000 3.000
RDC C7 C6 C5 120.000 3.000
RDC CL1 C6 C5 120.000 3.000
RDC C6 C5 O4 120.000 3.000
RDC C6 C5 C4 120.000 3.000
RDC O4 C5 C4 120.000 3.000
RDC C5 O4 HO4 109.470 3.000
RDC C5 C4 H4 120.000 3.000
RDC C5 C4 C3 120.000 3.000
RDC H4 C4 C3 120.000 3.000
RDC C4 C3 O3 120.000 3.000
RDC C4 C3 C2 120.000 3.000
RDC O3 C3 C2 120.000 3.000
RDC C3 O3 HO3 109.470 3.000
RDC C7 C2 C1 120.000 3.000
RDC C7 C2 C3 120.000 3.000
RDC C1 C2 C3 120.000 3.000
RDC C9 C10 H10 120.000 3.000
RDC C9 C10 C11 120.000 3.000
RDC H10 C10 C11 120.000 3.000
RDC C10 C11 H11 120.000 3.000
RDC C10 C11 C12 120.000 3.000
RDC H11 C11 C12 120.000 3.000
RDC C11 C12 H12 120.000 3.000
RDC C11 C12 C13 120.000 3.000
RDC H12 C12 C13 120.000 3.000
RDC C12 C13 H13 120.000 3.000
RDC C12 C13 C14 120.000 3.000
RDC H13 C13 C14 120.000 3.000
RDC C13 C14 H14 108.810 3.000
RDC C13 C14 O6 109.500 3.000
RDC C13 C14 C15 109.470 3.000
RDC H14 C14 O6 109.470 3.000
RDC H14 C14 C15 108.340 3.000
RDC O6 C14 C15 57.699 3.000
RDC C14 O6 C15 64.601 3.000
RDC O6 C15 H15 109.470 3.000
RDC O6 C15 C16 109.470 3.000
RDC O6 C15 C14 57.699 3.000
RDC H15 C15 C16 108.340 3.000
RDC H15 C15 C14 108.340 3.000
RDC C16 C15 C14 111.000 3.000
RDC C15 C16 H161 109.470 3.000
RDC C15 C16 H162 109.470 3.000
RDC C15 C16 C17 111.000 3.000
RDC H161 C16 H162 107.900 3.000
RDC H161 C16 C17 109.470 3.000
RDC H162 C16 C17 109.470 3.000
RDC C16 C17 H17 108.340 3.000
RDC C16 C17 C18 111.000 3.000
RDC C16 C17 O1 109.470 3.000
RDC H17 C17 C18 108.340 3.000
RDC H17 C17 O1 109.470 3.000
RDC C18 C17 O1 109.470 3.000
RDC C17 C18 H183 109.470 3.000
RDC C17 C18 H182 109.470 3.000
RDC C17 C18 H181 109.470 3.000
RDC H183 C18 H182 109.470 3.000
RDC H183 C18 H181 109.470 3.000
RDC H182 C18 H181 109.470 3.000
RDC C17 O1 C1 111.800 3.000
RDC O1 C1 O2 119.000 3.000
RDC O1 C1 C2 120.000 3.000
RDC O2 C1 C2 120.500 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
RDC var_1 O5 C9 C8 C7 -49.910 20.000 3
RDC var_2 C9 C8 C7 C2 -101.932 20.000 2
RDC CONST_1 C8 C7 C6 C5 180.000 0.000 0
RDC CONST_2 C7 C6 C5 C4 0.000 0.000 0
RDC var_3 C6 C5 O4 HO4 89.951 20.000 1
RDC CONST_3 C6 C5 C4 C3 0.000 0.000 0
RDC CONST_4 C5 C4 C3 O3 180.000 0.000 0
RDC var_4 C4 C3 O3 HO3 89.985 20.000 1
RDC CONST_5 C8 C7 C2 C1 0.000 0.000 0
RDC CONST_6 C7 C2 C3 C4 0.000 0.000 0
RDC var_5 O5 C9 C10 C11 174.557 20.000 1
RDC CONST_7 C9 C10 C11 C12 177.946 0.000 0
RDC var_6 C10 C11 C12 C13 171.524 20.000 1
RDC CONST_8 C11 C12 C13 C14 -0.956 0.000 0
RDC var_7 C12 C13 C14 O6 -146.002 20.000 1
RDC var_8 C13 C14 C15 O6 -106.639 20.000 3
RDC var_9 C13 C14 O6 C15 106.746 20.000 1
RDC var_10 C14 O6 C15 C16 106.719 20.000 1
RDC var_11 O6 C15 C16 C17 133.198 20.000 3
RDC var_12 C15 C16 C17 O1 111.809 20.000 3
RDC var_13 C16 C17 C18 H181 67.861 20.000 3
RDC var_14 C16 C17 O1 C1 -23.921 20.000 1
RDC var_15 C17 O1 C1 O2 -0.638 20.000 1
RDC var_16 O1 C1 C2 C7 179.829 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
RDC chir_01 C14 C13 C15 O6 positiv
RDC chir_02 C15 C14 C16 O6 negativ
RDC chir_03 C17 C16 C18 O1 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
RDC plan-1 C1 0.020
RDC plan-1 C2 0.020
RDC plan-1 O1 0.020
RDC plan-1 O2 0.020
RDC plan-2 C2 0.020
RDC plan-2 C1 0.020
RDC plan-2 C3 0.020
RDC plan-2 C7 0.020
RDC plan-2 C4 0.020
RDC plan-2 C5 0.020
RDC plan-2 C6 0.020
RDC plan-2 O3 0.020
RDC plan-2 H4 0.020
RDC plan-2 O4 0.020
RDC plan-2 CL1 0.020
RDC plan-2 C8 0.020
RDC plan-3 C9 0.020
RDC plan-3 C8 0.020
RDC plan-3 C10 0.020
RDC plan-3 O5 0.020
RDC plan-3 H10 0.020
RDC plan-4 C10 0.020
RDC plan-4 C9 0.020
RDC plan-4 C11 0.020
RDC plan-4 H10 0.020
RDC plan-4 C12 0.020
RDC plan-4 H11 0.020
RDC plan-4 H12 0.020
RDC plan-5 C12 0.020
RDC plan-5 C11 0.020
RDC plan-5 C13 0.020
RDC plan-5 H12 0.020
RDC plan-5 C14 0.020
RDC plan-5 H13 0.020
RDC plan-5 H11 0.020
# ------------------------------------------------------
|
